#------------------------------------------------------------------------------
#$Date: 2018-09-10 12:49:15 +0100 (Mon, 10 Sep 2018) $
#$Revision: 210744 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7108859
loop_
_publ_author_name
'Ferguson, Alan'
'Squire, Marie A.'
'Siretanu, Diana'
'Mitcov, Dmitri'
'Mathoni\`ere, Corine'
'Cl\'erac, Rodolphe'
'Kruger, Paul E.'
_publ_section_title
;
 A face-capped [Fe~4~L~4~]^8+^ spin crossover tetrahedral cage.
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1597
_journal_page_last               1599
_journal_paper_doi               10.1039/c3cc00012e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C132 H95 Fe4 N48 O12, 8(B F4), 2(C6 H6)'
_chemical_formula_sum            'C144 H107 B8 F32 Fe4 N48 O12'
_chemical_formula_weight         3619.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-11
_audit_creation_method
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.627(7)
_cell_length_b                   15.8882(13)
_cell_length_c                   40.415(5)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5085
_cell_measurement_theta_min      2.5767
_cell_volume                     23864(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
1 omega -15.00 75.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 57.0000 -90.0000 90
2 omega -67.00 26.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 -77.0000 -30.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0189371000
_diffrn_orient_matrix_UB_12      0.0018342000
_diffrn_orient_matrix_UB_13      -0.0110938000
_diffrn_orient_matrix_UB_21      0.0022870000
_diffrn_orient_matrix_UB_22      0.0001032000
_diffrn_orient_matrix_UB_23      0.0190214000
_diffrn_orient_matrix_UB_31      0.0007625000
_diffrn_orient_matrix_UB_32      0.0445847000
_diffrn_orient_matrix_UB_33      0.0003971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2828
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31491
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.1270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3563
_reflns_number_gt                4267
_reflns_number_total             12411
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL AWF500RT in C2/c #15
CELL 0.71073 46.626723 15.888207 40.414761 90 127.1481 90
ZERR 4 0.006646 0.001273 0.004598 0 0.0198 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F Fe N O
UNIT 576 428 32 128 16 192 48
DFIX 21 B5 F13 B5 F14 B5 F15 B5 F16
DFIX 21.633 F13 F14 F13 F15 F13 F16 F14 F15 F14 F16 F15 F16
DFIX 21 B6 F9 B6 F10 B6 F11 B6 F12
DFIX 21.633 F9 F10 F9 F11 F9 F12 F10 F11 F10 F12 F11 F12
DFIX 21 B4 F17 B4 F18 B4 F19 B4 F20
DFIX 21.633 F17 F18 F17 F19 F17 F20 F18 F19 F18 F20 F19 F20
DFIX 21 B1 F5 B1 F6 B1 F7 B1 F8
DFIX 21.633 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8
DFIX 21 B2 F1 B2 F2 B2 F3 B2 F4
DFIX 21.633 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4
SIMU C28 N15 N44
EADP F15 B5 F16 F13 F14
EADP F5 B1 F6 F8 F7
EADP F2 B2 F3 F1 F4
EADP B4 F19 F17 F20 F18
EADP F10 B6 F9 F11 F12
EADP B3 F22 F21
EADP N21 C16 C76 N49 C45 C70
EADP N15 C28 N44
EADP C182 N89 C1F C88 N50
EADP C174 N142 C18 C17 N78
EADP N18 C94 C145 C169 N80
L.S. 4 0 0 511
PLAN 50
REM reset to C2/c #15
BOND $H
fmap 2
acta
SHEL 8 1
REM <HKL>D:/Structures/AWF500RT/awf500rt-sr.hkl</HKL>
WGHT 0.161600
FVAR 10.39355 1.31815
FE1 5 0.408651 -0.130520 0.530738 11.00000 0.08149 0.05888 =
0.07532 -0.00043 0.05011 -0.00320
FE2 5 0.676143 0.499735 0.795018 11.00000 0.06977 0.06073 =
0.09797 0.00249 0.04540 -0.00745
O1 7 0.510827 0.302476 0.640859 11.00000 0.06101 0.06490 =
0.08136 -0.02149 0.03919 -0.00228
O2 7 0.468185 0.477878 0.689309 11.00000 0.07859 0.06032 =
0.10851 -0.01753 0.06395 -0.01484
N3 6 0.440879 -0.184321 0.589801 11.00000 0.06979 0.05032 =
0.05410 -0.00059 0.03240 -0.00080
N4 6 0.442923 -0.033864 0.542669 11.00000 0.11223 0.06098 =
0.04404 0.00450 0.05475 0.00396
O5 7 0.398597 0.268060 0.602133 11.00000 0.06631 0.07527 =
0.11028 -0.03076 0.05571 -0.00960
O6 7 0.549708 -0.103064 0.768201 11.00000 0.11158 0.07291 =
0.07435 -0.01701 0.07421 -0.02712
N7 6 0.701928 0.580014 0.844710 11.00000 0.09072 0.05881 =
0.12779 -0.05341 0.04660 -0.02852
N8 6 0.627272 0.558160 0.773392 11.00000 0.06763 0.05030 =
0.09308 0.01820 0.05862 -0.00094
C9 1 0.684307 0.281465 0.840181 11.00000 0.04930 0.08264 =
0.10864 0.00905 0.04096 -0.01199
AFIX 43
H9 2 0.705560 0.291923 0.843560 11.00000 -1.20000
AFIX 0
N10 6 0.654061 0.402248 0.750222 11.00000 0.08622 0.05098 =
0.13119 0.00570 0.07112 0.00461
C11 1 0.554207 -0.121879 0.805626 11.00000 0.06220 0.05486 =
0.08554 -0.03630 0.04654 -0.03921
O12 7 0.564714 0.076662 0.694250 11.00000 0.09430 0.06352 =
0.06912 -0.00036 0.05499 -0.01882
N13 6 0.384917 -0.083772 0.474726 11.00000 0.08610 0.06882 =
0.04718 0.00831 0.02694 0.00561
C14 1 0.674045 0.198822 0.836568 11.00000 0.09218 0.04942 =
0.13596 0.01165 0.08431 -0.00335
AFIX 43
H14 2 0.687386 0.153995 0.837591 11.00000 -1.20000
AFIX 0
N15 6 0.598015 0.093420 0.762353 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
N16 6 0.454884 0.279051 0.620132 11.00000 0.05414 0.07536 =
0.12536 -0.01665 0.06450 -0.01337
N17 6 0.491541 0.392764 0.665984 11.00000 0.07400 0.05739 =
0.10949 -0.01643 0.07562 0.01260
N18 6 0.644837 0.702428 0.721810 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H18 2 0.629603 0.742949 0.709529 11.00000 -1.20000
AFIX 0
C19 1 0.483608 0.329252 0.641549 11.00000 0.10002 0.06122 =
0.10702 0.02153 0.08474 0.03559
N20 6 0.430950 0.372741 0.644778 11.00000 0.07388 0.02908 =
0.10189 -0.01981 0.04985 -0.00657
N21 6 0.370025 -0.211382 0.515021 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
C22 1 0.532559 0.045069 0.654833 11.00000 0.09706 0.05595 =
0.04890 -0.01333 0.04924 -0.03985
O23 7 0.631792 0.106484 0.834021 11.00000 0.11354 0.07859 =
0.05223 0.00078 0.04443 -0.02562
N24 6 0.376982 -0.059479 0.540943 11.00000 0.08421 0.04946 =
0.06022 -0.00078 0.04953 -0.00254
C25 1 0.605799 0.307192 0.731954 11.00000 0.07505 0.08315 =
0.08452 0.01050 0.04656 -0.00928
AFIX 43
H25 2 0.622376 0.276616 0.755859 11.00000 -1.20000
AFIX 0
C26 1 0.431024 0.309280 0.623843 11.00000 0.04877 0.06115 =
0.07670 0.00370 0.03569 -0.00427
C27 1 0.535948 -0.098667 0.848219 11.00000 0.07893 0.07132 =
0.07580 -0.03205 0.05497 -0.00227
AFIX 43
H27 2 0.522437 -0.068611 0.854153 11.00000 -1.20000
AFIX 0
C28 1 0.573402 0.047449 0.729778 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
C30 1 0.395800 0.186982 0.586948 11.00000 0.05725 0.05763 =
0.09948 -0.02875 0.05281 -0.00925
N32 6 0.722918 0.615638 0.910553 11.00000 0.20179 0.09893 =
0.11703 -0.07583 0.08495 -0.08772
AFIX 43
H32 2 0.728664 0.613738 0.935156 11.00000 -1.20000
AFIX 0
N33 6 0.592101 0.002745 0.803822 11.00000 0.07095 0.05784 =
0.06862 0.01477 0.03771 -0.00499
C34 1 0.547114 0.331078 0.669626 11.00000 0.05755 0.07552 =
0.10712 -0.03673 0.05736 -0.03669
C36 1 0.356849 -0.108624 0.434913 11.00000 0.13709 0.08517 =
0.14274 0.03189 0.07881 0.02660
AFIX 43
H36 2 0.341833 -0.154490 0.428155 11.00000 -1.20000
AFIX 0
C37 1 0.565310 -0.036411 0.766695 11.00000 0.09368 0.05250 =
0.11074 0.00815 0.08996 -0.01000
C40 1 0.383953 0.023653 0.557441 11.00000 0.06234 0.07788 =
0.07575 -0.00351 0.05307 0.00639
C41 1 0.401580 0.119983 0.611847 11.00000 0.07105 0.11599 =
0.07330 0.00991 0.04571 0.02076
AFIX 43
H41 2 0.409578 0.130251 0.638847 11.00000 -1.20000
AFIX 0
C42 1 0.535803 -0.027744 0.639691 11.00000 0.06828 0.06925 =
0.06034 0.00435 0.04243 -0.00311
AFIX 43
H42 2 0.557225 -0.057906 0.653695 11.00000 -1.20000
AFIX 0
N44 6 0.555701 -0.017303 0.729660 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
C45 1 0.345744 -0.183035 0.518970 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
C46 1 0.616560 0.376988 0.721504 11.00000 0.07303 0.05693 =
0.11309 -0.00685 0.07108 -0.01314
C48 1 0.502391 0.094261 0.635540 11.00000 0.08589 0.04013 =
0.10764 -0.00164 0.04941 -0.00106
AFIX 43
H48 2 0.502005 0.143327 0.647814 11.00000 -1.20000
AFIX 0
N49 6 0.319193 -0.242197 0.507592 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H49 2 0.301769 -0.238249 0.509369 11.00000 -1.20000
AFIX 56
N50 6 0.433651 -0.214497 0.522624 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
C182 1 0.453377 -0.270880 0.556718 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
N89 6 0.465812 -0.337998 0.545195 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H89 2 0.478422 -0.380254 0.560492 11.00000 -1.20000
AFIX 55
C1F 1 0.453772 -0.323097 0.503980 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H1F 2 0.458138 -0.357319 0.488789 11.00000 -1.20000
AFIX 55
C88 1 0.433896 -0.246769 0.490030 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H88 2 0.422959 -0.222224 0.464100 11.00000 -1.20000
AFIX 0
C52 1 0.533816 -0.076462 0.814198 11.00000 0.08789 0.06175 =
0.08734 0.01524 0.07619 0.01457
AFIX 43
H52 2 0.519170 -0.032262 0.797198 11.00000 -1.20000
AFIX 0
C53 1 0.463504 0.410916 0.666535 11.00000 0.12641 0.02196 =
0.04782 -0.01910 0.05323 -0.01062
C54 1 0.473645 -0.003273 0.580487 11.00000 0.05070 0.08473 =
0.04563 -0.00602 0.02878 -0.02283
C55 1 0.667044 0.345332 0.839286 11.00000 0.08891 0.03778 =
0.12315 0.00868 0.08250 0.01288
N56 6 0.383535 -0.001140 0.430094 11.00000 0.14320 0.13376 =
0.07992 0.04858 0.06952 0.01425
AFIX 43
H56 2 0.389895 0.037783 0.420942 11.00000 -1.20000
AFIX 0
C57 1 0.442745 0.498997 0.696693 11.00000 0.10274 0.05888 =
0.10846 -0.01573 0.08713 -0.00676
C58 1 0.705800 0.557595 0.880111 11.00000 0.08015 0.15308 =
0.06456 0.02176 0.04732 -0.00086
C59 1 0.569422 0.283325 0.705848 11.00000 0.09899 0.05875 =
0.10163 0.01808 0.06424 -0.00041
AFIX 43
H59 2 0.560684 0.238563 0.712222 11.00000 -1.20000
AFIX 0
C60 1 0.473639 0.069213 0.598558 11.00000 0.06800 0.05643 =
0.06134 -0.02823 0.02854 -0.01444
AFIX 43
H60 2 0.452939 0.102077 0.584624 11.00000 -1.20000
AFIX 0
C62 1 0.382601 0.173507 0.546376 11.00000 0.08215 0.05566 =
0.10168 -0.02750 0.05170 -0.00935
AFIX 43
H62 2 0.377688 0.218855 0.529123 10.50000 -1.20000
AFIX 0
C68 1 0.573876 -0.191988 0.829887 11.00000 0.11025 0.04065 =
0.12716 0.03823 0.07677 0.03300
AFIX 43
H68 2 0.585152 -0.226739 0.822401 11.00000 -1.20000
AFIX 0
C70 1 0.350060 -0.100365 0.533146 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H70 2 0.333928 -0.076260 0.536728 11.00000 -1.20000
AFIX 0
C73 1 0.729050 0.681453 0.891177 11.00000 0.15051 0.11647 =
0.18390 -0.02344 0.09387 -0.07453
AFIX 43
H73 2 0.740735 0.731851 0.903957 11.00000 -1.20000
AFIX 0
C74 1 0.456061 -0.253308 0.592898 11.00000 0.12316 0.07795 =
0.05717 0.00493 0.05981 0.03099
AFIX 43
H74 2 0.467554 -0.288116 0.616090 11.00000 -1.20000
AFIX 0
C75 1 0.433279 0.005311 0.510055 11.00000 0.06628 0.07419 =
0.08732 -0.04711 0.05425 -0.02746
AFIX 43
H75 2 0.446861 0.049854 0.511339 11.00000 -1.20000
AFIX 0
C76 1 0.327344 -0.307248 0.493103 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H76 2 0.313481 -0.355635 0.481172 11.00000 -1.20000
AFIX 0
C77 1 0.557904 0.398507 0.658947 11.00000 0.04803 0.07218 =
0.08723 0.00043 0.04276 0.00332
AFIX 43
H77 2 0.542117 0.427269 0.634131 11.00000 -1.20000
AFIX 56
N78 6 0.721095 0.454098 0.807180 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
C174 1 0.711846 0.387714 0.778802 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
N142 6 0.743531 0.362719 0.783877 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H142 2 0.745001 0.323601 0.770256 11.00000 -1.20000
AFIX 55
C18 1 0.772362 0.413656 0.815392 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H18A 2 0.796150 0.410570 0.824925 11.00000 -1.20000
AFIX 55
C17 1 0.758496 0.470131 0.829793 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H17 2 0.771608 0.510527 0.850415 11.00000 -1.20000
AFIX 0
C79 1 0.623042 0.252016 0.832412 11.00000 0.07721 0.10907 =
0.08818 -0.02138 0.05656 -0.03447
AFIX 43
H79 2 0.602644 0.241911 0.830924 11.00000 -1.20000
AFIX 0
N80 6 0.670518 0.590985 0.755578 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
C81 1 0.354749 -0.054643 0.407004 11.00000 0.10418 0.15186 =
0.06882 -0.05906 0.01684 -0.02713
AFIX 43
H81 2 0.337383 -0.054387 0.378338 11.00000 -1.20000
AFIX 0
C83 1 0.504288 -0.054423 0.601115 11.00000 0.08789 0.06574 =
0.08215 -0.01328 0.06712 -0.00981
AFIX 43
H83 2 0.503945 -0.105428 0.589591 11.00000 -1.20000
AFIX 0
C86 1 0.376821 0.093883 0.531757 11.00000 0.08433 0.06858 =
0.09071 -0.00360 0.04965 0.00212
AFIX 43
H86 2 0.368009 0.084970 0.504367 11.00000 -1.20000
AFIX 0
C87 1 0.618925 0.623322 0.751652 11.00000 0.05535 0.07174 =
0.09304 0.01545 0.04540 0.00501
AFIX 43
H87 2 0.598430 0.654840 0.741935 11.00000 -1.20000
AFIX 0
C91 1 0.445663 0.452854 0.727111 11.00000 0.05086 0.05801 =
0.12463 -0.02554 0.04010 0.00176
AFIX 43
H91 2 0.462218 0.409136 0.740185 11.00000 -1.20000
AFIX 0
C94 1 0.643483 0.644503 0.743263 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
C97 1 0.593275 0.421919 0.686664 11.00000 0.08429 0.06736 =
0.09034 0.03460 0.04432 0.01319
AFIX 43
H97 2 0.601396 0.469742 0.681355 11.00000 -1.20000
AFIX 0
C106 1 0.606185 0.065960 0.797663 11.00000 0.09844 0.05633 =
0.08062 -0.00097 0.06396 -0.01886
C108 1 0.641732 0.188401 0.831219 11.00000 0.10522 0.03758 =
0.09928 -0.00338 0.07003 -0.01882
C114 1 0.418580 0.562709 0.675775 11.00000 0.13309 0.03616 =
0.18144 0.03154 0.12446 0.02806
AFIX 43
H114 2 0.417194 0.592446 0.655030 11.00000 -1.20000
AFIX 0
C119 1 0.635864 0.333560 0.835984 11.00000 0.08230 0.05951 =
0.10544 0.01781 0.05607 0.01532
AFIX 43
H119 2 0.623633 0.379593 0.836151 11.00000 -1.20000
AFIX 0
C122 1 0.395758 0.036495 0.597697 11.00000 0.09345 0.05259 =
0.08591 -0.00075 0.06111 0.01102
AFIX 43
H122 2 0.399695 -0.008399 0.614755 11.00000 -1.20000
AFIX 0
C124 1 0.399634 -0.021908 0.469658 11.00000 0.11840 0.08998 =
0.11228 0.05611 0.07990 0.03424
N131 6 0.679148 0.428812 0.840107 11.00000 0.06939 0.09524 =
0.08076 -0.01006 0.04414 0.00649
C132 1 0.691884 0.469257 0.872927 11.00000 0.07817 0.08579 =
0.16516 0.05426 0.07342 0.01119
AFIX 43
H132 2 0.692743 0.442882 0.894054 11.00000 -1.20000
AFIX 0
C136 1 0.677419 0.363209 0.750438 11.00000 0.06630 0.11226 =
0.18010 -0.05398 0.07718 -0.02337
AFIX 43
H136 2 0.671389 0.319471 0.731985 11.00000 -1.20000
AFIX 0
C137 1 0.716063 0.661127 0.853320 11.00000 0.14486 0.08582 =
0.06657 0.00484 0.02826 -0.03060
AFIX 43
H137 2 0.716199 0.695564 0.834807 11.00000 -1.20000
AFIX 0
C145 1 0.673522 0.691253 0.721072 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H145 2 0.680426 0.723947 0.707881 11.00000 -1.20000
AFIX 0
C169 1 0.689390 0.621171 0.744163 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H169 2 0.710620 0.597837 0.750941 11.00000 -1.20000
AFIX 0
C1 1 0.423040 0.472822 0.738333 11.00000 0.06562 0.05430 =
0.09824 0.01425 0.04705 0.01554
AFIX 43
H1 2 0.424883 0.444051 0.759585 11.00000 -1.20000
AFIX 0
C2 1 0.602356 0.537569 0.783635 11.00000 0.07292 0.04859 =
0.06919 0.01290 0.03936 0.02153
F15 4 0.390326 0.151765 0.333788 11.00000 0.31498
C4 1 0.396572 0.581236 0.686321 11.00000 0.09580 0.08912 =
0.12081 0.01930 0.07632 0.02814
AFIX 43
H4 2 0.380188 0.625113 0.672676 11.00000 -1.20000
AFIX 0
C5 1 0.557179 -0.163464 0.874056 11.00000 0.07320 0.05724 =
0.08328 -0.00242 0.06152 -0.00613
C6 1 0.576471 -0.209678 0.866256 11.00000 0.13313 0.08150 =
0.07445 0.02956 0.07514 -0.00272
AFIX 43
H6 2 0.591325 -0.252612 0.884223 11.00000 -1.20000
AFIX 0
C7 1 0.523890 0.603397 0.671572 11.00000 0.08158 0.06023 =
0.14059 0.00558 0.03333 0.01590
AFIX 43
H7 2 0.516212 0.547818 0.664720 11.00000 -1.20000
AFIX 0
C8 1 0.540998 0.767627 0.688475 11.00000 0.05177 0.05822 =
0.07638 0.02069 0.00589 -0.00025
AFIX 43
H8 2 0.546161 0.824585 0.694436 11.00000 -1.20000
AFIX 0
C10 1 0.548036 0.728143 0.662440 11.00000 0.11492 0.08506 =
0.14871 0.06463 0.08915 0.03037
AFIX 43
H10 2 0.557758 0.758512 0.651691 11.00000 -1.20000
AFIX 0
C12 1 0.540198 0.644833 0.653636 11.00000 0.10832 0.11359 =
0.11816 0.01805 0.06601 0.05646
AFIX 43
H12 2 0.544794 0.615637 0.637346 11.00000 -1.20000
AFIX 0
C13 1 0.520064 0.645639 0.697818 11.00000 0.10569 0.05561 =
0.09705 0.02433 0.05560 0.00513
AFIX 43
H13 2 0.512199 0.617616 0.711203 11.00000 -1.20000
AFIX 0
C15 1 0.527573 0.726909 0.704294 11.00000 0.11326 0.07819 =
0.11190 -0.01216 0.06884 -0.02132
AFIX 43
H15 2 0.523126 0.756110 0.720715 11.00000 -1.20000
AFIX 0
C16 1 0.358538 -0.292400 0.498324 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H16 2 0.370114 -0.329170 0.491994 11.00000 -1.20000
AFIX 0
F5 4 0.746098 0.352583 0.536306 11.00000 0.36851
F6 4 0.765070 0.348428 0.498972 11.00000 0.36851
F8 4 0.722730 0.433432 0.482309 11.00000 0.36851
F7 4 0.778261 0.454372 0.537520 11.00000 0.36851
F16 4 0.349050 0.146568 0.342364 11.00000 0.31498
F13 4 0.401891 0.108452 0.392055 11.00000 0.31498
F14 4 0.371706 0.031411 0.339968 11.00000 0.31498
B3 3 0.500000 0.189530 0.750000 10.50000 0.44394
F22 4 0.492177 0.234832 0.719238 11.00000 0.44394
F21 4 0.527619 0.143174 0.761716 11.00000 0.44394
SAME 0.02 0.04 B3 F22 F21 F22 F21
PART 1
B4 3 0.712451 0.206078 0.693752 10.50000 0.28100
F19 4 0.710630 0.126448 0.700519 10.50000 0.28100
F17 4 0.715258 0.209873 0.663170 10.50000 0.28100
F20 4 0.683294 0.246857 0.681964 10.50000 0.28100
F18 4 0.740336 0.240951 0.728072 10.50000 0.28100
PART 0
PART 2
F2 4 0.802645 0.665737 0.751434 10.50000 0.35053
F3 4 0.761217 0.568458 0.723226 10.50000 0.35053
F1 4 0.760908 0.667298 0.686355 10.50000 0.35053
F4 4 0.748988 0.697900 0.729579 10.50000 0.35053
PART 0
F10 4 0.515778 0.538543 0.570946 10.50000 0.26801
F9 4 0.572781 0.534361 0.594092 10.50000 0.26801
F11 4 0.531740 0.467235 0.540285 10.50000 0.26801
F12 4 0.532547 0.602640 0.539402 10.50000 0.26801
B1 3 0.751917 0.397463 0.513504 11.00000 0.36851
B6 3 0.539108 0.536627 0.562014 10.50000 0.26801
PART 2
B2 3 0.768093 0.649468 0.722408 10.50000 0.35053
PART 0
B5 3 0.378140 0.109986 0.351421 11.00000 0.31498
HKLF 4
REM AWF500RT in C2/c #15
REM R1 = 0.1270 for 4267 Fo > 4sig(Fo) and 0.2379 for all 12411 data
REM 894 parameters refined using 78 restraints
END
WGHT 0.1617 0.0000
REM Highest difference peak 0.760, deepest hole -0.430, 1-sigma level 0.083
Q1 1 0.7460 0.4303 0.5382 11.00000 0.05 0.57
Q2 1 0.5685 0.4744 0.5823 11.00000 0.05 0.54
Q3 1 0.3386 0.0978 0.3138 11.00000 0.05 0.53
Q4 1 0.5000 0.0978 0.7500 10.50000 0.05 0.46
Q5 1 0.4465 -0.2571 0.5408 11.00000 0.05 0.46
Q6 1 0.7143 0.3719 0.4719 11.00000 0.05 0.44
Q7 1 0.4618 0.2055 0.7098 11.00000 0.05 0.44
Q8 1 0.7141 0.1494 0.6795 11.00000 0.05 0.44
Q9 1 0.3624 0.1475 0.3706 11.00000 0.05 0.42
Q10 1 0.5713 0.5739 0.6019 11.00000 0.05 0.41
Q11 1 0.5098 0.1833 0.7193 11.00000 0.05 0.39
Q12 1 0.7254 0.3433 0.4771 11.00000 0.05 0.39
Q13 1 0.4986 0.5206 0.5622 11.00000 0.05 0.39
Q14 1 0.7732 0.5943 0.7598 11.00000 0.05 0.39
Q15 1 0.5460 0.5389 0.5438 11.00000 0.05 0.37
Q16 1 0.5000 0.2816 0.7500 10.50000 0.05 0.36
Q17 1 0.4811 -0.3017 0.5424 11.00000 0.05 0.34
Q18 1 0.7336 0.2801 0.6995 11.00000 0.05 0.34
Q19 1 0.5158 0.1443 0.7401 11.00000 0.05 0.33
Q20 1 0.7148 0.5627 0.8502 11.00000 0.05 0.33
Q21 1 0.7501 0.3144 0.5307 11.00000 0.05 0.33
Q22 1 0.4444 -0.3780 0.5405 11.00000 0.05 0.33
Q23 1 0.7322 0.6930 0.7032 11.00000 0.05 0.33
Q24 1 0.7292 0.4772 0.4691 11.00000 0.05 0.31
Q25 1 0.3981 0.0295 0.3692 11.00000 0.05 0.30
Q26 1 0.4356 0.0550 0.5318 11.00000 0.05 0.30
Q27 1 0.7540 0.3266 0.8135 11.00000 0.05 0.30
Q28 1 0.5000 0.7290 0.7500 10.50000 0.05 0.29
Q29 1 0.6449 0.6602 0.7004 11.00000 0.05 0.29
Q30 1 0.3452 -0.0921 0.4200 11.00000 0.05 0.28
Q31 1 0.5549 -0.0549 0.8209 11.00000 0.05 0.28
Q32 1 0.7193 0.2730 0.6586 11.00000 0.05 0.27
Q33 1 0.7885 0.6512 0.7111 11.00000 0.05 0.27
Q34 1 0.6871 0.1989 0.7078 11.00000 0.05 0.27
Q35 1 0.5415 -0.0391 0.8728 11.00000 0.05 0.26
Q36 1 0.7158 0.5763 0.8791 11.00000 0.05 0.26
Q37 1 0.5697 -0.0083 0.7805 11.00000 0.05 0.25
Q38 1 0.3892 -0.0120 0.4482 11.00000 0.05 0.25
Q39 1 0.6028 0.1064 0.7808 11.00000 0.05 0.25
Q40 1 0.7767 0.4588 0.5084 11.00000 0.05 0.24
Q41 1 0.6449 0.7418 0.6814 11.00000 0.05 0.24
Q42 1 0.3655 -0.0099 0.4692 11.00000 0.05 0.24
Q43 1 0.6885 0.2808 0.6738 11.00000 0.05 0.24
Q44 1 0.5220 0.0584 0.5303 11.00000 0.05 0.24
Q45 1 0.4320 -0.0467 0.5210 11.00000 0.05 0.23
Q46 1 0.7377 0.6417 0.6821 11.00000 0.05 0.23
Q47 1 0.4368 -0.3841 0.5038 11.00000 0.05 0.22
Q48 1 0.5014 0.1113 0.4998 11.00000 0.05 0.22
Q49 1 0.3746 0.0468 0.5427 11.00000 0.05 0.22
Q50 1 0.3453 -0.3153 0.5292 11.00000 0.05 0.22
REM The information below was added by Olex2.
REM
REM R1 = 0.1270 for 4267 Fo > 4sig(Fo) and n/a for all 31491 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.76, deepest hole -0.43
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = n/a
REM R1_gt = 0.1270
REM wR_ref = 0.3563
REM GOOF = 0.919
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 31491
REM Reflections_gt = 4267
REM Parameters = n/a
REM Hole = 0.76
REM Peak = -0.43
REM Flack = n/a
;
_cod_data_source_file            c3cc00012e.txt
_cod_data_source_block           awf500rt-sr
_cod_original_cell_volume        23864(5)
_cod_database_code               7108859
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C150H100N48O12Fe4B8F32
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40865(5) -0.13052(10) 0.53074(6) 0.0701(6) Uani 1 1 d . . .
Fe2 Fe 0.67614(4) 0.49974(10) 0.79502(6) 0.0795(7) Uani 1 1 d . . .
O1 O 0.51083(19) 0.3025(4) 0.6409(2) 0.071(2) Uani 1 1 d . . .
O2 O 0.4682(2) 0.4779(5) 0.6893(3) 0.078(2) Uani 1 1 d . . .
N3 N 0.4409(2) -0.1843(5) 0.5898(3) 0.061(3) Uani 1 1 d . . .
N4 N 0.4429(3) -0.0339(6) 0.5427(4) 0.068(3) Uani 1 1 d . . .
O5 O 0.3986(2) 0.2681(5) 0.6021(3) 0.082(3) Uani 1 1 d . . .
O6 O 0.5497(2) -0.1031(5) 0.7682(3) 0.075(2) Uani 1 1 d . . .
N7 N 0.7019(3) 0.5800(7) 0.8447(5) 0.105(4) Uani 1 1 d . . .
N8 N 0.6273(2) 0.5582(6) 0.7734(3) 0.064(3) Uani 1 1 d . . .
C9 C 0.6843(3) 0.2815(9) 0.8402(4) 0.084(4) Uani 1 1 d . . .
H9 H 0.7056 0.2919 0.8436 0.101 Uiso 1 1 calc R . .
N10 N 0.6541(3) 0.4022(5) 0.7502(4) 0.086(3) Uani 1 1 d . . .
C11 C 0.5542(3) -0.1219(7) 0.8056(4) 0.066(4) Uani 1 1 d . . .
O12 O 0.5647(2) 0.0767(4) 0.6942(3) 0.072(2) Uani 1 1 d . . .
N13 N 0.3849(4) -0.0838(7) 0.4747(4) 0.076(3) Uani 1 1 d . . .
C14 C 0.6740(3) 0.1988(7) 0.8366(4) 0.083(4) Uani 1 1 d . . .
H14 H 0.6874 0.1540 0.8376 0.099 Uiso 1 1 calc R . .
N15 N 0.5980(3) 0.0934(6) 0.7624(3) 0.0668(18) Uani 1 1 d U . .
N16 N 0.4549(3) 0.2791(6) 0.6201(4) 0.078(3) Uani 1 1 d . . .
N17 N 0.4915(2) 0.3928(6) 0.6660(3) 0.067(3) Uani 1 1 d . . .
N18 N 0.6448(3) 0.7024(7) 0.7218(4) 0.122(2) Uani 1 1 d . . .
H18 H 0.6296 0.7429 0.7095 0.146 Uiso 1 1 calc R . .
C19 C 0.4836(4) 0.3293(8) 0.6415(5) 0.075(4) Uani 1 1 d . . .
N20 N 0.4310(3) 0.3727(6) 0.6448(4) 0.070(3) Uani 1 1 d . . .
N21 N 0.3700(3) -0.2114(6) 0.5150(3) 0.0927(17) Uani 1 1 d . . .
C22 C 0.5326(4) 0.0451(8) 0.6548(4) 0.064(3) Uani 1 1 d . . .
O23 O 0.6318(2) 0.1065(5) 0.8340(3) 0.085(3) Uani 1 1 d . . .
N24 N 0.3770(2) -0.0595(5) 0.5409(3) 0.061(3) Uani 1 1 d . . .
C25 C 0.6058(4) 0.3072(8) 0.7320(4) 0.082(4) Uani 1 1 d . . .
H25 H 0.6224 0.2766 0.7559 0.098 Uiso 1 1 calc R . .
C26 C 0.4310(3) 0.3093(8) 0.6238(4) 0.064(3) Uani 1 1 d . . .
C27 C 0.5359(3) -0.0987(8) 0.8482(5) 0.070(4) Uani 1 1 d . . .
H27 H 0.5224 -0.0686 0.8542 0.084 Uiso 1 1 calc R . .
C28 C 0.5734(3) 0.0474(7) 0.7298(4) 0.0668(18) Uani 1 1 d U . .
C30 C 0.3958(3) 0.1870(8) 0.5869(6) 0.068(4) Uani 1 1 d . . .
N32 N 0.7229(4) 0.6156(8) 0.9106(5) 0.146(6) Uani 1 1 d . . .
H32 H 0.7287 0.6137 0.9352 0.176 Uiso 1 1 calc R . .
N33 N 0.5921(3) 0.0027(6) 0.8038(3) 0.069(3) Uani 1 1 d . . .
C34 C 0.5471(3) 0.3311(9) 0.6696(5) 0.075(4) Uani 1 1 d . . .
C36 C 0.3568(6) -0.1086(10) 0.4349(9) 0.125(7) Uani 1 1 d . . .
H36 H 0.3418 -0.1545 0.4282 0.150 Uiso 1 1 calc R . .
C37 C 0.5653(4) -0.0364(7) 0.7667(5) 0.068(4) Uani 1 1 d . . .
C40 C 0.3840(3) 0.0237(8) 0.5574(5) 0.065(3) Uani 1 1 d . . .
C41 C 0.4016(3) 0.1200(11) 0.6118(4) 0.085(4) Uani 1 1 d . . .
H41 H 0.4096 0.1303 0.6388 0.103 Uiso 1 1 calc R . .
C42 C 0.5358(3) -0.0277(8) 0.6397(4) 0.064(3) Uani 1 1 d . . .
H42 H 0.5572 -0.0579 0.6537 0.076 Uiso 1 1 calc R . .
N44 N 0.5557(2) -0.0173(5) 0.7297(3) 0.0668(18) Uani 1 1 d U . .
C45 C 0.3457(4) -0.1830(8) 0.5190(4) 0.0927(17) Uani 1 1 d . . .
C46 C 0.6166(4) 0.3770(7) 0.7215(5) 0.072(4) Uani 1 1 d . . .
C48 C 0.5024(4) 0.0943(7) 0.6355(5) 0.084(4) Uani 1 1 d . . .
H48 H 0.5020 0.1433 0.6478 0.100 Uiso 1 1 calc R . .
N49 N 0.3192(3) -0.2422(6) 0.5076(3) 0.0927(17) Uani 1 1 d . . .
H49 H 0.3018 -0.2382 0.5094 0.111 Uiso 1 1 calc R . .
N50 N 0.4337(3) -0.2145(5) 0.5226(3) 0.133(3) Uani 1 1 d G . .
C182 C 0.4534(3) -0.2709(7) 0.5567(3) 0.133(3) Uani 1 1 d G . .
N89 N 0.4658(2) -0.3380(5) 0.5452(3) 0.133(3) Uani 1 1 d G . .
H89 H 0.4784 -0.3803 0.5605 0.159 Uiso 1 1 calc R . .
C1F C 0.4538(3) -0.3231(6) 0.5040(3) 0.133(3) Uani 1 1 d G . .
H1F H 0.4581 -0.3573 0.4888 0.159 Uiso 1 1 calc R . .
C88 C 0.4339(3) -0.2468(7) 0.4900(3) 0.133(3) Uani 1 1 d G . .
H88 H 0.4230 -0.2222 0.4641 0.159 Uiso 1 1 calc R . .
C52 C 0.5338(3) -0.0765(7) 0.8142(4) 0.064(4) Uani 1 1 d . . .
H52 H 0.5192 -0.0323 0.7972 0.077 Uiso 1 1 calc R . .
C53 C 0.4635(4) 0.4109(6) 0.6665(4) 0.065(4) Uani 1 1 d . . .
C54 C 0.4736(3) -0.0033(8) 0.5805(4) 0.061(3) Uani 1 1 d . . .
C55 C 0.6670(4) 0.3453(7) 0.8393(4) 0.072(4) Uani 1 1 d . . .
N56 N 0.3835(4) -0.0011(8) 0.4301(5) 0.118(4) Uani 1 1 d . . .
H56 H 0.3899 0.0378 0.4209 0.141 Uiso 1 1 calc R . .
C57 C 0.4427(4) 0.4990(9) 0.6967(5) 0.075(4) Uani 1 1 d . . .
C58 C 0.7058(4) 0.5576(12) 0.8801(6) 0.097(6) Uani 1 1 d . . .
C59 C 0.5694(4) 0.2833(7) 0.7058(5) 0.084(4) Uani 1 1 d . . .
H59 H 0.5607 0.2386 0.7122 0.101 Uiso 1 1 calc R . .
C60 C 0.4736(4) 0.0692(7) 0.5986(4) 0.069(4) Uani 1 1 d . . .
H60 H 0.4529 0.1021 0.5846 0.082 Uiso 1 1 calc R . .
C62 C 0.3826(3) 0.1735(8) 0.5464(5) 0.082(4) Uani 1 1 d . . .
H62 H 0.3777 0.2189 0.5291 0.099 Uiso 0.50 1 calc PR . .
C68 C 0.5739(3) -0.1920(7) 0.8299(5) 0.089(5) Uani 1 1 d . . .
H68 H 0.5852 -0.2267 0.8224 0.107 Uiso 1 1 calc R . .
C70 C 0.3501(4) -0.1004(7) 0.5331(4) 0.0927(17) Uani 1 1 d . . .
H70 H 0.3339 -0.0763 0.5367 0.111 Uiso 1 1 calc R . .
C73 C 0.7291(5) 0.6815(12) 0.8912(8) 0.155(8) Uani 1 1 d . . .
H73 H 0.7407 0.7319 0.9040 0.186 Uiso 1 1 calc R . .
C74 C 0.4561(4) -0.2533(8) 0.5929(4) 0.083(4) Uani 1 1 d . . .
H74 H 0.4676 -0.2881 0.6161 0.099 Uiso 1 1 calc R . .
C75 C 0.4333(4) 0.0053(8) 0.5101(6) 0.071(4) Uani 1 1 d . . .
H75 H 0.4469 0.0499 0.5113 0.085 Uiso 1 1 calc R . .
C76 C 0.3273(3) -0.3072(8) 0.4931(4) 0.0927(17) Uani 1 1 d . . .
H76 H 0.3135 -0.3556 0.4812 0.111 Uiso 1 1 calc R . .
C77 C 0.5579(3) 0.3985(7) 0.6589(4) 0.068(4) Uani 1 1 d . . .
H77 H 0.5421 0.4273 0.6341 0.082 Uiso 1 1 calc R . .
N78 N 0.7211(2) 0.4541(7) 0.8072(4) 0.177(4) Uani 1 1 d G . .
C174 C 0.7118(2) 0.3877(7) 0.7788(4) 0.177(4) Uani 1 1 d G . .
N142 N 0.7435(3) 0.3627(6) 0.7839(4) 0.177(4) Uani 1 1 d G . .
H142 H 0.7450 0.3236 0.7703 0.213 Uiso 1 1 calc R . .
C18 C 0.7724(2) 0.4137(7) 0.8154(4) 0.177(4) Uani 1 1 d G . .
H18A H 0.7961 0.4106 0.8249 0.213 Uiso 1 1 calc R . .
C17 C 0.7585(3) 0.4701(7) 0.8298(4) 0.177(4) Uani 1 1 d G . .
H17 H 0.7716 0.5105 0.8504 0.213 Uiso 1 1 calc R . .
C79 C 0.6230(3) 0.2520(10) 0.8324(4) 0.087(4) Uani 1 1 d . . .
H79 H 0.6026 0.2419 0.8309 0.105 Uiso 1 1 calc R . .
N80 N 0.6705(3) 0.5910(8) 0.7556(4) 0.122(2) Uani 1 1 d . . .
C81 C 0.3547(5) -0.0546(15) 0.4070(6) 0.131(7) Uani 1 1 d . . .
H81 H 0.3374 -0.0544 0.3783 0.157 Uiso 1 1 calc R . .
C83 C 0.5043(4) -0.0544(7) 0.6011(5) 0.069(4) Uani 1 1 d . . .
H83 H 0.5039 -0.1054 0.5896 0.082 Uiso 1 1 calc R . .
C86 C 0.3768(3) 0.0939(9) 0.5318(5) 0.083(4) Uani 1 1 d . . .
H86 H 0.3680 0.0850 0.5044 0.100 Uiso 1 1 calc R . .
C87 C 0.6189(3) 0.6233(7) 0.7517(4) 0.073(4) Uani 1 1 d . . .
H87 H 0.5984 0.6548 0.7419 0.088 Uiso 1 1 calc R . .
C91 C 0.4457(3) 0.4529(8) 0.7271(5) 0.086(5) Uani 1 1 d . . .
H91 H 0.4622 0.4091 0.7402 0.103 Uiso 1 1 calc R . .
C94 C 0.6435(4) 0.6445(10) 0.7433(5) 0.122(2) Uani 1 1 d . . .
C97 C 0.5933(4) 0.4219(8) 0.6867(5) 0.086(4) Uani 1 1 d . . .
H97 H 0.6014 0.4697 0.6814 0.103 Uiso 1 1 calc R . .
C106 C 0.6062(4) 0.0660(8) 0.7977(5) 0.072(4) Uani 1 1 d . . .
C108 C 0.6417(4) 0.1884(7) 0.8312(4) 0.075(4) Uani 1 1 d . . .
C114 C 0.4186(4) 0.5627(7) 0.6758(5) 0.098(5) Uani 1 1 d . . .
H114 H 0.4172 0.5924 0.6550 0.118 Uiso 1 1 calc R . .
C119 C 0.6359(3) 0.3336(7) 0.8360(4) 0.083(4) Uani 1 1 d . . .
H119 H 0.6236 0.3796 0.8362 0.099 Uiso 1 1 calc R . .
C122 C 0.3958(3) 0.0365(8) 0.5977(5) 0.073(4) Uani 1 1 d . . .
H122 H 0.3997 -0.0084 0.6148 0.087 Uiso 1 1 calc R . .
C124 C 0.3996(5) -0.0219(10) 0.4697(7) 0.100(5) Uani 1 1 d . . .
N131 N 0.6791(3) 0.4288(8) 0.8401(4) 0.083(4) Uani 1 1 d . . .
C132 C 0.6919(4) 0.4693(10) 0.8729(7) 0.110(6) Uani 1 1 d . . .
H132 H 0.6927 0.4429 0.8941 0.132 Uiso 1 1 calc R . .
C136 C 0.6774(3) 0.3632(9) 0.7504(5) 0.118(6) Uani 1 1 d . . .
H136 H 0.6714 0.3195 0.7320 0.141 Uiso 1 1 calc R . .
C137 C 0.7161(5) 0.6611(11) 0.8533(6) 0.122(7) Uani 1 1 d . . .
H137 H 0.7162 0.6956 0.8348 0.146 Uiso 1 1 calc R . .
C145 C 0.6735(4) 0.6913(9) 0.7211(5) 0.122(2) Uani 1 1 d . . .
H145 H 0.6804 0.7239 0.7079 0.146 Uiso 1 1 calc R . .
C169 C 0.6894(4) 0.6212(9) 0.7442(5) 0.122(2) Uani 1 1 d . . .
H169 H 0.7106 0.5978 0.7509 0.146 Uiso 1 1 calc R . .
C1 C 0.4230(3) 0.4728(7) 0.7383(4) 0.074(4) Uani 1 1 d . . .
H1 H 0.4249 0.4441 0.7596 0.089 Uiso 1 1 calc R . .
C2 C 0.6024(3) 0.5376(7) 0.7836(4) 0.066(4) Uani 1 1 d . . .
F15 F 0.3903(4) 0.1518(10) 0.3338(5) 0.315(4) Uiso 1 1 d D . .
C4 C 0.3966(4) 0.5812(8) 0.6863(5) 0.095(5) Uani 1 1 d . . .
H4 H 0.3802 0.6251 0.6727 0.114 Uiso 1 1 calc R . .
C5 C 0.5572(3) -0.1635(8) 0.8741(5) 0.062(4) Uani 1 1 d . . .
C6 C 0.5765(4) -0.2097(8) 0.8663(4) 0.088(4) Uani 1 1 d . . .
H6 H 0.5913 -0.2526 0.8842 0.106 Uiso 1 1 calc R . .
C7 C 0.5239(4) 0.6034(9) 0.6716(7) 0.116(6) Uani 1 1 d . . .
H7 H 0.5162 0.5478 0.6647 0.139 Uiso 1 1 calc R . .
C8 C 0.5410(3) 0.7676(8) 0.6885(5) 0.083(4) Uani 1 1 d . . .
H8 H 0.5462 0.8246 0.6944 0.099 Uiso 1 1 calc R . .
C10 C 0.5480(4) 0.7281(12) 0.6624(6) 0.110(6) Uani 1 1 d . . .
H10 H 0.5578 0.7585 0.6517 0.132 Uiso 1 1 calc R . .
C12 C 0.5402(4) 0.6448(13) 0.6536(5) 0.115(5) Uani 1 1 d . . .
H12 H 0.5448 0.6156 0.6373 0.138 Uiso 1 1 calc R . .
C13 C 0.5201(4) 0.6456(10) 0.6978(5) 0.090(4) Uani 1 1 d . . .
H13 H 0.5122 0.6176 0.7112 0.108 Uiso 1 1 calc R . .
C15 C 0.5276(4) 0.7269(10) 0.7043(5) 0.101(5) Uani 1 1 d . . .
H15 H 0.5231 0.7561 0.7207 0.121 Uiso 1 1 calc R . .
C16 C 0.3585(3) -0.2924(7) 0.4983(4) 0.0927(17) Uani 1 1 d . . .
H16 H 0.3701 -0.3292 0.4920 0.111 Uiso 1 1 calc R . .
F5 F 0.7461(5) 0.3526(12) 0.5363(6) 0.369(5) Uiso 1 1 d D . .
F6 F 0.7651(5) 0.3484(12) 0.4990(6) 0.369(5) Uiso 1 1 d D . .
F8 F 0.7227(5) 0.4334(11) 0.4823(6) 0.369(5) Uiso 1 1 d D . .
F7 F 0.7783(5) 0.4544(11) 0.5375(6) 0.369(5) Uiso 1 1 d D . .
F16 F 0.3491(4) 0.1466(10) 0.3424(6) 0.315(4) Uiso 1 1 d D . .
F13 F 0.4019(4) 0.1085(10) 0.3921(5) 0.315(4) Uiso 1 1 d D . .
F14 F 0.3717(5) 0.0314(9) 0.3400(6) 0.315(4) Uiso 1 1 d D . .
B3 B 0.5000 0.190(3) 0.7500 0.444(11) Uiso 1 2 d SD . .
F22 F 0.4922(7) 0.2348(15) 0.7192(8) 0.444(11) Uiso 1 1 d D . .
F21 F 0.5276(7) 0.1432(14) 0.7617(9) 0.444(11) Uiso 1 1 d D . .
B4 B 0.7125(7) 0.2061(14) 0.6938(7) 0.281(7) Uiso 0.50 1 d PD A 1
F19 F 0.7106(8) 0.1264(13) 0.7005(9) 0.281(7) Uiso 0.50 1 d PD A 1
F17 F 0.7153(8) 0.2099(16) 0.6632(8) 0.281(7) Uiso 0.50 1 d PD A 1
F20 F 0.6833(6) 0.2469(16) 0.6820(9) 0.281(7) Uiso 0.50 1 d PD A 1
F18 F 0.7403(6) 0.2410(17) 0.7281(8) 0.281(7) Uiso 0.50 1 d PD A 1
F2 F 0.8026(7) 0.666(2) 0.7514(10) 0.351(10) Uiso 0.50 1 d PD B 2
F3 F 0.7612(10) 0.5685(16) 0.7232(12) 0.351(10) Uiso 0.50 1 d PD B 2
F1 F 0.7609(10) 0.667(2) 0.6864(9) 0.351(10) Uiso 0.50 1 d PD B 2
F4 F 0.7490(9) 0.6979(19) 0.7296(12) 0.351(10) Uiso 0.50 1 d PD B 2
F10 F 0.5158(7) 0.5385(16) 0.5709(9) 0.268(7) Uiso 0.50 1 d PD . .
F9 F 0.5728(6) 0.5344(16) 0.5941(7) 0.268(7) Uiso 0.50 1 d PD . .
F11 F 0.5317(7) 0.4672(14) 0.5403(8) 0.268(7) Uiso 0.50 1 d PD . .
F12 F 0.5325(7) 0.6026(14) 0.5394(8) 0.268(7) Uiso 0.50 1 d PD . .
B1 B 0.7519(6) 0.3975(14) 0.5135(7) 0.369(5) Uiso 1 1 d D . .
B6 B 0.5391(7) 0.5366(16) 0.5620(8) 0.268(7) Uiso 0.50 1 d PD . .
B2 B 0.7681(8) 0.6495(18) 0.7224(10) 0.351(10) Uiso 0.50 1 d PD B 2
B5 B 0.3781(6) 0.1100(13) 0.3514(7) 0.315(4) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0815(12) 0.0589(11) 0.0753(16) -0.0004(10) 0.0501(12) -0.0032(10)
Fe2 0.0698(12) 0.0607(11) 0.0980(17) 0.0025(11) 0.0454(12) -0.0074(9)
O1 0.061(5) 0.065(5) 0.081(7) -0.021(5) 0.039(5) -0.002(4)
O2 0.079(5) 0.060(5) 0.109(8) -0.018(5) 0.064(6) -0.015(4)
N3 0.070(6) 0.050(6) 0.054(8) -0.001(5) 0.032(6) -0.001(5)
N4 0.112(10) 0.061(7) 0.044(8) 0.005(6) 0.055(8) 0.004(7)
O5 0.066(6) 0.075(6) 0.110(8) -0.031(5) 0.056(6) -0.010(5)
O6 0.112(7) 0.073(5) 0.074(7) -0.017(5) 0.074(6) -0.027(5)
N7 0.091(8) 0.059(8) 0.128(13) -0.053(8) 0.047(9) -0.029(6)
N8 0.068(6) 0.050(6) 0.093(9) 0.018(6) 0.059(7) -0.001(5)
C9 0.049(7) 0.083(10) 0.109(12) 0.009(9) 0.041(8) -0.012(8)
N10 0.086(8) 0.051(6) 0.131(11) 0.006(6) 0.071(9) 0.005(6)
C11 0.062(8) 0.055(8) 0.086(12) -0.036(8) 0.047(9) -0.039(7)
O12 0.094(6) 0.064(5) 0.069(7) 0.000(5) 0.055(6) -0.019(5)
N13 0.086(8) 0.069(8) 0.047(9) 0.008(7) 0.027(8) 0.006(7)
C14 0.092(10) 0.049(8) 0.136(14) 0.012(8) 0.084(10) -0.003(7)
N15 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
N16 0.054(6) 0.075(7) 0.125(10) -0.017(7) 0.064(7) -0.013(6)
N17 0.074(7) 0.057(6) 0.109(9) -0.016(6) 0.076(7) 0.013(5)
N18 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C19 0.100(11) 0.061(9) 0.107(13) 0.022(9) 0.085(11) 0.036(9)
N20 0.074(7) 0.029(5) 0.102(9) -0.020(6) 0.050(7) -0.007(5)
N21 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C22 0.097(11) 0.056(8) 0.049(10) -0.013(8) 0.049(10) -0.040(9)
O23 0.114(7) 0.079(6) 0.052(7) 0.001(5) 0.044(6) -0.026(6)
N24 0.084(7) 0.049(6) 0.060(7) -0.001(5) 0.050(6) -0.003(5)
C25 0.075(10) 0.083(10) 0.085(12) 0.011(8) 0.047(9) -0.009(8)
C26 0.049(8) 0.061(8) 0.077(10) 0.004(8) 0.036(8) -0.004(7)
C27 0.079(9) 0.071(9) 0.076(11) -0.032(8) 0.055(9) -0.002(8)
C28 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
C30 0.057(8) 0.058(9) 0.099(13) -0.029(10) 0.053(9) -0.009(7)
N32 0.202(14) 0.099(10) 0.117(13) -0.076(10) 0.085(12) -0.088(10)
N33 0.071(7) 0.058(6) 0.069(8) 0.015(6) 0.038(7) -0.005(6)
C34 0.058(9) 0.076(9) 0.107(13) -0.037(9) 0.057(10) -0.037(8)
C36 0.137(17) 0.085(12) 0.14(2) 0.032(15) 0.079(19) 0.027(12)
C37 0.094(10) 0.052(8) 0.111(14) 0.008(9) 0.090(11) -0.010(7)
C40 0.062(8) 0.078(10) 0.076(12) -0.004(9) 0.053(9) 0.006(7)
C41 0.071(9) 0.116(13) 0.073(12) 0.010(11) 0.046(9) 0.021(9)
C42 0.068(9) 0.069(9) 0.060(10) 0.004(8) 0.042(9) -0.003(7)
N44 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
C45 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C46 0.073(9) 0.057(8) 0.113(13) -0.007(9) 0.071(10) -0.013(8)
C48 0.086(10) 0.040(7) 0.108(14) -0.002(9) 0.049(11) -0.001(8)
N49 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
N50 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C182 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
N89 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C1F 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C88 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C52 0.088(9) 0.062(8) 0.087(12) 0.015(7) 0.076(9) 0.015(7)
C53 0.126(12) 0.022(6) 0.048(9) -0.019(6) 0.053(9) -0.011(8)
C54 0.051(8) 0.085(10) 0.046(10) -0.006(9) 0.029(8) -0.023(8)
C55 0.089(10) 0.038(8) 0.123(13) 0.009(7) 0.082(10) 0.013(7)
N56 0.143(12) 0.134(11) 0.080(11) 0.049(11) 0.070(10) 0.014(11)
C57 0.103(11) 0.059(9) 0.108(13) -0.016(9) 0.087(11) -0.007(9)
C58 0.080(10) 0.153(18) 0.065(13) 0.022(13) 0.047(10) -0.001(11)
C59 0.099(11) 0.059(8) 0.102(13) 0.018(9) 0.064(11) 0.000(9)
C60 0.068(9) 0.056(8) 0.061(11) -0.028(8) 0.029(9) -0.014(7)
C62 0.082(10) 0.056(9) 0.102(14) -0.027(9) 0.052(10) -0.009(7)
C68 0.110(11) 0.041(8) 0.127(14) 0.038(8) 0.077(11) 0.033(7)
C70 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C73 0.151(17) 0.116(15) 0.18(2) -0.023(17) 0.094(19) -0.075(13)
C74 0.123(11) 0.078(9) 0.057(10) 0.005(8) 0.060(9) 0.031(9)
C75 0.066(9) 0.074(9) 0.087(13) -0.047(10) 0.054(10) -0.027(8)
C76 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C77 0.048(8) 0.072(9) 0.087(11) 0.000(8) 0.043(9) 0.003(7)
N78 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C174 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
N142 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C18 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C17 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C79 0.077(9) 0.109(11) 0.088(12) -0.021(9) 0.057(9) -0.034(9)
N80 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C81 0.104(14) 0.152(17) 0.069(15) -0.059(15) 0.017(11) -0.027(14)
C83 0.088(10) 0.066(8) 0.082(12) -0.013(8) 0.067(10) -0.010(8)
C86 0.084(9) 0.069(9) 0.091(12) -0.004(10) 0.050(9) 0.002(8)
C87 0.055(7) 0.072(8) 0.093(11) 0.015(8) 0.045(8) 0.005(7)
C91 0.051(8) 0.058(8) 0.125(15) -0.026(9) 0.040(10) 0.002(7)
C94 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C97 0.084(11) 0.067(9) 0.090(12) 0.035(9) 0.044(10) 0.013(9)
C106 0.098(10) 0.056(8) 0.081(13) -0.001(8) 0.064(10) -0.019(8)
C108 0.105(11) 0.038(7) 0.099(12) -0.003(7) 0.070(10) -0.019(8)
C114 0.133(12) 0.036(7) 0.181(17) 0.032(9) 0.124(13) 0.028(8)
C119 0.082(9) 0.060(9) 0.105(12) 0.018(8) 0.056(9) 0.015(7)
C122 0.093(10) 0.053(9) 0.086(13) -0.001(8) 0.061(10) 0.011(7)
C124 0.118(14) 0.090(12) 0.112(19) 0.056(12) 0.080(15) 0.034(11)
N131 0.069(8) 0.095(10) 0.081(10) -0.010(8) 0.044(8) 0.006(7)
C132 0.078(11) 0.086(12) 0.17(2) 0.054(13) 0.073(14) 0.011(9)
C136 0.066(9) 0.112(11) 0.180(18) -0.054(11) 0.077(11) -0.023(9)
C137 0.145(15) 0.086(13) 0.067(13) 0.005(10) 0.028(12) -0.031(11)
C145 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C169 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C1 0.066(8) 0.054(8) 0.098(12) 0.014(7) 0.047(9) 0.016(7)
C2 0.073(9) 0.049(8) 0.069(11) 0.013(7) 0.039(9) 0.022(7)
C4 0.096(11) 0.089(10) 0.121(14) 0.019(10) 0.076(11) 0.028(8)
C5 0.073(9) 0.057(8) 0.083(12) -0.002(9) 0.062(9) -0.006(7)
C6 0.133(13) 0.082(10) 0.074(12) 0.030(8) 0.075(11) -0.003(9)
C7 0.082(11) 0.060(10) 0.141(18) 0.006(11) 0.033(12) 0.016(8)
C8 0.052(8) 0.058(9) 0.076(12) 0.021(9) 0.006(8) 0.000(7)
C10 0.115(12) 0.085(12) 0.149(18) 0.065(12) 0.089(13) 0.030(10)
C12 0.108(12) 0.114(15) 0.118(15) 0.018(12) 0.066(12) 0.056(11)
C13 0.106(11) 0.056(10) 0.097(13) 0.024(9) 0.056(11) 0.005(9)
C15 0.113(12) 0.078(12) 0.112(14) -0.012(10) 0.069(12) -0.021(9)
C16 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Fe1 N24 95.9(4) . .
N4 Fe1 N3 96.7(4) . .
N4 Fe1 N24 95.3(4) . .
N13 Fe1 N3 170.5(4) . .
N13 Fe1 N4 78.8(5) . .
N13 Fe1 N21 96.0(5) . .
N13 Fe1 N24 92.8(4) . .
N21 Fe1 N3 89.3(4) . .
N21 Fe1 N4 171.7(4) . .
N21 Fe1 N24 78.4(4) . .
N50 Fe1 N3 79.6(4) . .
N50 Fe1 N4 95.3(4) . .
N50 Fe1 N13 92.5(4) . .
N50 Fe1 N21 91.3(4) . .
N50 Fe1 N24 168.9(4) . .
N7 Fe2 N8 88.8(4) . .
N7 Fe2 N10 171.4(5) . .
N7 Fe2 N80 92.6(6) . .
N7 Fe2 N131 77.8(6) . .
N8 Fe2 N10 97.0(4) . .
N78 Fe2 N7 94.5(5) . .
N78 Fe2 N8 170.2(5) . .
N78 Fe2 N10 80.8(5) . .
N78 Fe2 N80 94.1(5) . .
N78 Fe2 N131 94.8(5) . .
N80 Fe2 N8 76.5(4) . .
N80 Fe2 N10 94.9(5) . .
N80 Fe2 N131 167.4(5) . .
N131 Fe2 N8 95.0(4) . .
N131 Fe2 N10 95.4(5) . .
C19 O1 C34 123.1(10) . .
C53 O2 C57 121.4(10) . .
C74 N3 Fe1 116.1(9) . .
C74 N3 C5 114.0(10) . 2_656
C5 N3 Fe1 128.6(7) 2_656 .
C54 N4 Fe1 130.6(8) . .
C75 N4 Fe1 112.7(9) . .
C75 N4 C54 116.6(11) . .
C26 O5 C30 119.7(9) . .
C37 O6 C11 119.3(10) . .
C58 N7 Fe2 119.3(12) . .
C58 N7 C137 103.6(14) . .
C137 N7 Fe2 137.0(15) . .
C87 N8 Fe2 117.0(8) . .
C87 N8 C2 114.3(9) . .
C2 N8 Fe2 128.4(7) . .
C14 C9 H9 117.3 . .
C55 C9 H9 117.3 . .
C55 C9 C14 125.5(11) . .
C46 N10 Fe2 127.9(8) . .
C136 N10 Fe2 112.7(9) . .
C136 N10 C46 119.5(11) . .
C52 C11 O6 118.0(12) . .
C52 C11 C68 119.7(13) . .
C68 C11 O6 121.6(11) . .
C28 O12 C22 120.2(9) . .
C36 N13 Fe1 135.2(14) . .
C124 N13 Fe1 119.3(14) . .
C124 N13 C36 104.7(15) . .
C9 C14 H14 123.1 . .
C9 C14 C108 113.8(11) . .
C108 C14 H14 123.1 . .
C106 N15 C28 114.0(12) . .
C26 N16 C19 107.3(10) . .
C19 N17 C53 110.1(10) . .
C94 N18 H18 124.2 . .
C94 N18 C145 111.5(14) . .
C145 N18 H18 124.2 . .
N16 C19 O1 112.6(12) . .
N17 C19 O1 114.8(13) . .
N17 C19 N16 132.1(11) . .
C26 N20 C53 108.9(10) . .
C45 N21 Fe1 115.0(8) . .
C45 N21 C16 105.5(11) . .
C16 N21 Fe1 139.5(9) . .
C42 C22 O12 117.5(13) . .
C42 C22 C48 125.8(13) . .
C48 C22 O12 116.6(12) . .
C106 O23 C108 117.6(9) . .
C40 N24 Fe1 127.2(7) . .
C70 N24 Fe1 112.6(8) . .
C70 N24 C40 120.1(10) . .
C46 C25 H25 120.6 . .
C46 C25 C59 118.9(13) . .
C59 C25 H25 120.6 . .
N16 C26 O5 116.0(12) . .
N16 C26 N20 133.7(11) . .
N20 C26 O5 110.3(11) . .
C52 C27 H27 118.6 . .
C52 C27 C5 122.8(11) . .
C5 C27 H27 118.6 . .
O12 C28 N15 113.6(11) . .
N44 C28 O12 119.4(12) . .
N44 C28 N15 126.8(13) . .
C41 C30 O5 117.8(15) . .
C41 C30 C62 120.0(12) . .
C62 C30 O5 121.5(14) . .
C58 N32 H32 129.1 . .
C58 N32 C73 101.8(16) . .
C73 N32 H32 129.1 . .
C106 N33 C37 111.5(11) . .
C59 C34 O1 116.4(12) . .
C77 C34 O1 118.4(15) . .
C77 C34 C59 125.1(12) . .
N13 C36 H36 125.5 . .
C81 C36 N13 109.0(17) . .
C81 C36 H36 125.5 . .
O6 C37 N33 118.3(12) . .
O6 C37 N44 115.1(14) . .
N44 C37 N33 126.3(10) . .
C86 C40 N24 120.0(13) . .
C122 C40 N24 120.2(12) . .
C122 C40 C86 119.7(12) . .
C30 C41 H41 119.0 . .
C30 C41 C122 121.9(14) . .
C122 C41 H41 119.0 . .
C22 C42 H42 122.4 . .
C22 C42 C83 115.3(12) . .
C83 C42 H42 122.4 . .
C37 N44 C28 113.3(11) . .
N21 C45 N49 112.8(11) . .
N21 C45 C70 116.8(12) . .
N49 C45 C70 130.4(13) . .
C25 C46 N10 117.4(14) . .
C97 C46 N10 120.5(11) . .
C97 C46 C25 122.0(13) . .
C22 C48 H48 121.3 . .
C60 C48 C22 117.5(12) . .
C60 C48 H48 121.3 . .
C45 N49 H49 128.3 . .
C76 N49 C45 103.5(11) . .
C76 N49 H49 128.3 . .
C182 N50 Fe1 112.1(6) . .
C182 N50 C88 108.0 . .
C88 N50 Fe1 138.8(6) . .
N50 C182 N89 108.0 . .
C74 C182 N50 118.6(9) . .
C74 C182 N89 133.4(9) . .
C182 N89 H89 126.0 . .
C1F N89 C182 108.0 . .
C1F N89 H89 126.0 . .
N89 C1F H1F 126.0 . .
N89 C1F C88 108.0 . .
C88 C1F H1F 126.0 . .
N50 C88 C1F 108.0 . .
N50 C88 H88 126.0 . .
C1F C88 H88 126.0 . .
C11 C52 H52 120.9 . .
C27 C52 C11 118.1(12) . .
C27 C52 H52 120.9 . .
O2 C53 N17 115.1(12) . .
O2 C53 N20 117.2(12) . .
N17 C53 N20 127.6(9) . .
C60 C54 N4 123.0(12) . .
C60 C54 C83 120.1(12) . .
C83 C54 N4 116.7(13) . .
C9 C55 C119 119.9(11) . .
C9 C55 N131 120.0(11) . .
C119 C55 N131 120.1(11) . .
C81 N56 H56 127.1 . .
C124 N56 H56 127.1 . .
C124 N56 C81 105.9(15) . .
C91 C57 O2 114.7(13) . .
C114 C57 O2 121.7(14) . .
C114 C57 C91 123.5(12) . .
N7 C58 C132 105.7(16) . .
N32 C58 N7 113.9(15) . .
N32 C58 C132 140.0(17) . .
C25 C59 H59 122.1 . .
C34 C59 C25 115.9(11) . .
C34 C59 H59 122.1 . .
C48 C60 C54 121.9(12) . .
C48 C60 H60 119.1 . .
C54 C60 H60 119.1 . .
C30 C62 H62 120.2 . .
C86 C62 C30 119.6(13) . .
C86 C62 H62 120.2 . .
C11 C68 H68 120.3 . .
C11 C68 C6 119.4(12) . .
C6 C68 H68 120.3 . .
N24 C70 C45 117.2(13) . .
N24 C70 H70 121.4 . .
C45 C70 H70 121.4 . .
N32 C73 H73 124.6 . .
C137 C73 N32 110.9(17) . .
C137 C73 H73 124.6 . .
N3 C74 C182 111.8(12) . .
N3 C74 H74 124.1 . .
C182 C74 H74 124.1 . .
N4 C75 H75 120.9 . .
N4 C75 C124 118.3(13) . .
C124 C75 H75 120.9 . .
N49 C76 H76 124.6 . .
N49 C76 C16 110.8(12) . .
C16 C76 H76 124.6 . .
C34 C77 H77 121.7 . .
C34 C77 C97 116.6(13) . .
C97 C77 H77 121.7 . .
C174 N78 Fe2 108.2(6) . .
C17 N78 Fe2 143.0(6) . .
C17 N78 C174 108.0 . .
N78 C174 N142 108.0 . .
C136 C174 N78 121.7(10) . .
C136 C174 N142 130.0(10) . .
C174 N142 H142 126.0 . .
C18 N142 C174 108.0 . .
C18 N142 H142 126.0 . .
N142 C18 H18A 126.0 . .
N142 C18 C17 108.0 . .
C17 C18 H18A 126.0 . .
N78 C17 C18 108.0 . .
N78 C17 H17 126.0 . .
C18 C17 H17 126.0 . .
C108 C79 H79 121.6 . .
C108 C79 C119 116.8(11) . .
C119 C79 H79 121.6 . .
C94 N80 Fe2 112.7(9) . .
C169 N80 Fe2 137.4(11) . .
C169 N80 C94 108.6(13) . .
C36 C81 H81 127.1 . .
N56 C81 C36 105.9(16) . .
N56 C81 H81 127.1 . .
C42 C83 H83 120.3 . .
C54 C83 C42 119.3(11) . .
C54 C83 H83 120.3 . .
C40 C86 H86 119.4 . .
C62 C86 C40 121.2(14) . .
C62 C86 H86 119.4 . .
N8 C87 H87 122.9 . .
N8 C87 C94 114.1(11) . .
C94 C87 H87 122.9 . .
C57 C91 H91 120.6 . .
C57 C91 C1 118.7(12) . .
C1 C91 H91 120.6 . .
N18 C94 N80 106.5(13) . .
N18 C94 C87 134.7(16) . .
N80 C94 C87 118.3(13) . .
C46 C97 C77 121.4(12) . .
C46 C97 H97 119.3 . .
C77 C97 H97 119.3 . .
N15 C106 O23 120.2(10) . .
N33 C106 N15 128.0(14) . .
N33 C106 O23 111.7(13) . .
C14 C108 O23 118.3(11) . .
C79 C108 C14 124.3(10) . .
C79 C108 O23 115.9(12) . .
C57 C114 H114 121.2 . .
C4 C114 C57 117.6(13) . .
C4 C114 H114 121.2 . .
C55 C119 C79 119.5(11) . .
C55 C119 H119 120.3 . .
C79 C119 H119 120.3 . .
C40 C122 C41 117.4(12) . .
C40 C122 H122 121.3 . .
C41 C122 H122 121.3 . .
N13 C124 N56 114.4(17) . .
N13 C124 C75 111.0(17) . .
N56 C124 C75 134.4(18) . .
C55 N131 Fe2 131.7(9) . .
C132 N131 Fe2 112.9(12) . .
C132 N131 C55 115.3(14) . .
C58 C132 H132 118.1 . .
N131 C132 C58 123.9(17) . .
N131 C132 H132 118.1 . .
N10 C136 C174 116.6(13) . .
N10 C136 H136 121.7 . .
C174 C136 H136 121.7 . .
N7 C137 H137 125.1 . .
C73 C137 N7 109.7(17) . .
C73 C137 H137 125.1 . .
N18 C145 H145 128.4 . .
C169 C145 N18 103.1(12) . .
C169 C145 H145 128.4 . .
N80 C169 C145 110.0(15) . .
N80 C169 H169 125.0 . .
C145 C169 H169 125.0 . .
C91 C1 H1 121.0 . .
C2 C1 C91 117.9(12) 2_656 .
C2 C1 H1 121.0 2_656 .
C1 C2 N8 119.1(12) 2_656 .
C4 C2 N8 121.2(12) 2_656 .
C4 C2 C1 119.7(12) 2_656 2_656
C114 C4 C2 122.4(13) . 2_656
C114 C4 H4 118.8 . .
C2 C4 H4 118.8 2_656 .
C27 C5 N3 121.1(12) . 2_656
C6 C5 N3 118.1(13) . 2_656
C6 C5 C27 120.8(13) . .
C68 C6 H6 120.5 . .
C5 C6 C68 118.9(13) . .
C5 C6 H6 120.5 . .
C12 C7 H7 119.6 . .
C13 C7 H7 119.6 . .
C13 C7 C12 120.7(15) . .
C10 C8 H8 118.8 . .
C15 C8 H8 118.8 . .
C15 C8 C10 122.5(14) . .
C8 C10 H10 120.8 . .
C12 C10 C8 118.4(14) . .
C12 C10 H10 120.8 . .
C7 C12 H12 122.0 . .
C10 C12 C7 116.1(15) . .
C10 C12 H12 122.0 . .
C7 C13 H13 120.2 . .
C15 C13 C7 119.6(15) . .
C15 C13 H13 120.2 . .
C8 C15 C13 122.4(15) . .
C8 C15 H15 118.8 . .
C13 C15 H15 118.8 . .
N21 C16 H16 126.4 . .
C76 C16 N21 107.2(12) . .
C76 C16 H16 126.4 . .
F22 B3 F22 112(5) . 2_656
F22 B3 F21 109.0(15) 2_656 .
F22 B3 F21 108.1(13) . .
F22 B3 F21 109.0(15) . 2_656
F22 B3 F21 108.1(13) 2_656 2_656
F21 B3 F21 111(4) 2_656 .
F19 B4 F17 107.2(13) . .
F19 B4 F20 111.8(19) . .
F19 B4 F18 109.5(13) . .
F20 B4 F17 107.8(13) . .
F20 B4 F18 108.8(13) . .
F18 B4 F17 111.9(19) . .
F5 B1 F6 109.7(17) . .
F5 B1 F7 110.0(17) . .
F6 B1 F7 104.4(16) . .
F8 B1 F5 112.3(17) . .
F8 B1 F6 108.7(17) . .
F8 B1 F7 111.5(17) . .
F9 B6 F10 114.9(19) . .
F9 B6 F11 108.2(18) . .
F9 B6 F12 110.7(18) . .
F11 B6 F10 105.7(17) . .
F12 B6 F10 106.7(17) . .
F12 B6 F11 110.5(19) . .
F2 B2 F3 110.4(19) . .
F2 B2 F4 108.0(18) . .
F3 B2 F4 110.5(18) . .
F1 B2 F2 107.4(18) . .
F1 B2 F3 109.4(18) . .
F1 B2 F4 111.1(19) . .
F16 B5 F15 109.6(16) . .
F16 B5 F13 107.9(17) . .
F13 B5 F15 111.7(17) . .
F14 B5 F15 111.7(17) . .
F14 B5 F16 110.4(17) . .
F14 B5 F13 105.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.087(10) .
Fe1 N4 2.053(10) .
Fe1 N13 1.969(11) .
Fe1 N21 1.979(9) .
Fe1 N24 2.088(8) .
Fe1 N50 1.926(7) .
Fe2 N7 2.047(11) .
Fe2 N8 2.101(9) .
Fe2 N10 2.118(10) .
Fe2 N78 1.979(7) .
Fe2 N80 2.051(11) .
Fe2 N131 2.074(13) .
O1 C19 1.355(12) .
O1 C34 1.430(13) .
O2 C53 1.336(11) .
O2 C57 1.427(13) .
N3 C74 1.269(12) .
N3 C5 1.446(14) 2_656
N4 C54 1.407(14) .
N4 C75 1.269(15) .
O5 C26 1.372(12) .
O5 C30 1.399(13) .
O6 C11 1.428(14) .
O6 C37 1.307(11) .
N7 C58 1.376(16) .
N7 C137 1.393(17) .
N8 C87 1.258(12) .
N8 C2 1.486(14) .
C9 H9 0.9300 .
C9 C14 1.375(14) .
C9 C55 1.282(14) .
N10 C46 1.454(15) .
N10 C136 1.249(13) .
C11 C52 1.394(14) .
C11 C68 1.399(15) .
O12 C22 1.467(13) .
O12 C28 1.319(13) .
N13 C36 1.38(2) .
N13 C124 1.284(15) .
C14 H14 0.9300 .
C14 C108 1.397(15) .
N15 C28 1.326(14) .
N15 C106 1.310(14) .
N16 C19 1.334(15) .
N16 C26 1.301(13) .
N17 C19 1.300(14) .
N17 C53 1.352(14) .
N18 H18 0.8600 .
N18 C94 1.292(15) .
N18 C145 1.367(15) .
N20 C26 1.318(13) .
N20 C53 1.354(14) .
N21 C45 1.315(14) .
N21 C16 1.401(13) .
C22 C42 1.359(14) .
C22 C48 1.369(15) .
O23 C106 1.371(14) .
O23 C108 1.409(12) .
N24 C40 1.426(14) .
N24 C70 1.273(13) .
C25 H25 0.9300 .
C25 C46 1.384(14) .
C25 C59 1.404(16) .
C27 H27 0.9300 .
C27 C52 1.364(14) .
C27 C5 1.372(15) .
C28 N44 1.317(13) .
C30 C41 1.375(16) .
C30 C62 1.376(17) .
N32 H32 0.8600 .
N32 C58 1.347(18) .
N32 C73 1.43(2) .
N33 C37 1.391(15) .
N33 C106 1.304(13) .
C34 C59 1.401(16) .
C34 C77 1.360(15) .
C36 H36 0.9300 .
C36 C81 1.37(2) .
C37 N44 1.313(14) .
C40 C86 1.420(15) .
C40 C122 1.382(15) .
C41 H41 0.9300 .
C41 C122 1.405(16) .
C42 H42 0.9300 .
C42 C83 1.415(15) .
C45 N49 1.393(14) .
C45 C70 1.398(15) .
C46 C97 1.351(16) .
C48 H48 0.9300 .
C48 C60 1.330(16) .
N49 H49 0.8600 .
N49 C76 1.351(13) .
N50 C182 1.4200 .
N50 C88 1.4200 .
C182 N89 1.4200 .
C182 C74 1.418(13) .
N89 H89 0.8600 .
N89 C1F 1.4200 .
C1F H1F 0.9300 .
C1F C88 1.4200 .
C88 H88 0.9300 .
C52 H52 0.9300 .
C54 C60 1.364(14) .
C54 C83 1.399(14) .
C55 C119 1.390(15) .
C55 N131 1.434(15) .
N56 H56 0.8600 .
N56 C81 1.372(17) .
N56 C124 1.334(18) .
C57 C91 1.366(16) .
C57 C114 1.363(16) .
C58 C132 1.50(2) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C62 H62 0.9300 .
C62 C86 1.353(15) .
C68 H68 0.9300 .
C68 C6 1.428(16) .
C70 H70 0.9300 .
C73 H73 0.9300 .
C73 C137 1.30(2) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C75 C124 1.49(2) .
C76 H76 0.9300 .
C76 C16 1.358(15) .
C77 H77 0.9300 .
C77 C97 1.372(15) .
N78 C174 1.4200 .
N78 C17 1.4200 .
C174 N142 1.4200 .
C174 C136 1.349(14) .
N142 H142 0.8600 .
N142 C18 1.4200 .
C18 H18A 0.9300 .
C18 C17 1.4200 .
C17 H17 0.9300 .
C79 H79 0.9300 .
C79 C108 1.354(15) .
C79 C119 1.397(15) .
N80 C94 1.342(17) .
N80 C169 1.307(14) .
C81 H81 0.9300 .
C83 H83 0.9300 .
C86 H86 0.9300 .
C87 H87 0.9300 .
C87 C94 1.417(16) .
C91 H91 0.9300 .
C91 C1 1.413(15) .
C97 H97 0.9300 .
C114 H114 0.9300 .
C114 C4 1.360(15) .
C119 H119 0.9300 .
C122 H122 0.9300 .
N131 C132 1.254(19) .
C132 H132 0.9300 .
C136 H136 0.9300 .
C137 H137 0.9300 .
C145 H145 0.9300 .
C145 C169 1.351(17) .
C169 H169 0.9300 .
C1 H1 0.9300 .
C1 C2 1.407(14) 2_656
C2 C1 1.407(14) 2_656
C2 C4 1.373(16) 2_656
F15 B5 1.327(17) .
C4 C2 1.373(16) 2_656
C4 H4 0.9300 .
C5 N3 1.446(14) 2_656
C5 C6 1.338(15) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C7 C12 1.48(2) .
C7 C13 1.35(2) .
C8 H8 0.9300 .
C8 C10 1.423(18) .
C8 C15 1.305(17) .
C10 H10 0.9300 .
C10 C12 1.36(2) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C15 1.322(17) .
C15 H15 0.9300 .
C16 H16 0.9300 .
F5 B1 1.317(18) .
F6 B1 1.328(18) .
F8 B1 1.302(18) .
F7 B1 1.352(18) .
F16 B5 1.308(18) .
F13 B5 1.314(18) .
F14 B5 1.302(18) .
B3 F22 1.284(18) 2_656
B3 F22 1.284(18) .
B3 F21 1.299(18) .
B3 F21 1.299(18) 2_656
B4 F19 1.308(14) .
B4 F17 1.321(14) .
B4 F20 1.309(14) .
B4 F18 1.320(14) .
F2 B2 1.325(19) .
F3 B2 1.332(19) .
F1 B2 1.314(19) .
F4 B2 1.335(19) .
F10 B6 1.337(19) .
F9 B6 1.300(18) .
F11 B6 1.319(19) .
F12 B6 1.300(19) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.245 0.000 4886 1111 ' '
2 0.339 0.577 0.500 4866 1126 ' '