#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008542
loop_
_publ_author_name
'Alcock, N. W.'
'Zhang, D.'
'Busch, D. H.'
_publ_section_title
;
 Tris(2-pyridylmethyl)triazacyclododecane complexes of Fe^II^ and
 Cu^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              886
_journal_page_last               889
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C27 H36 N6)] (P F6)2, 0.5C~2~H~3~N'
_chemical_formula_sum            'C28 H37.5 Cu F12 N6.5 P2'
_chemical_formula_weight         818.62
_chemical_name_systematic
;
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.309(5)
_cell_length_b                   13.543(3)
_cell_length_c                   41.392(8)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     13627(5)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device       'Delft Instruments FAST TV area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42132
_diffrn_reflns_theta_full        22.83
_diffrn_reflns_theta_max         22.83
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1050P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                3837
_reflns_number_total             8385
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    cf1275.cif
_[local]_cod_data_source_block   cu12np3b
_[local]_cod_chemical_formula_sum_orig 'C28 H37.50 Cu F12 N6.50 P2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2008542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.12409(3) 0.75983(6) 0.061007(19) 0.0534(3) Uani d . 1 B . Cu
N11 0.2106(2) 0.7829(4) 0.05344(14) 0.0649(16) Uani d . 1 B . N
C12 0.2287(3) 0.8841(7) 0.0439(3) 0.108(3) Uani d . 1 . . C
H12A 0.2637 0.8975 0.0542 0.130 Uiso calc R 1 A 1 H
H12B 0.2348 0.8846 0.0207 0.130 Uiso calc R 1 A 1 H
C13A 0.1912(5) 0.9634(8) 0.0518(4) 0.093(6) Uani d P 0.744(18) B 1 C
H13A 0.2111 1.0250 0.0494 0.111 Uiso calc PR 0.744(18) B 1 H
H13B 0.1817 0.9569 0.0744 0.111 Uiso calc PR 0.744(18) B 1 H
C13B 0.1992(12) 0.942(2) 0.0223(9) 0.064(11) Uiso d P 0.256(18) B 2 C
C14 0.1400(4) 0.9727(6) 0.0337(2) 0.094(3) Uani d . 1 . . C
H14A 0.1479 0.9629 0.0110 0.113 Uiso calc R 1 B 1 H
H14B 0.1263 1.0395 0.0363 0.113 Uiso calc R 1 B 1 H
N15 0.0964(3) 0.9032(4) 0.04335(16) 0.0736(18) Uani d . 1 B . N
C16 0.0573(4) 0.8949(7) 0.0156(2) 0.113(3) Uani d . 1 . . C
H16A 0.0461 0.9605 0.0097 0.135 Uiso d R 1 B . H
H16B 0.0254 0.8606 0.0234 0.135 Uiso d R 1 . . H
C17 0.0760(4) 0.8382(8) -0.0134(2) 0.116(3) Uani d . 1 B . C
H17A 0.1130 0.8595 -0.0174 0.139 Uiso d R 1 . . H
H17B 0.0540 0.8571 -0.0316 0.139 Uiso d R 1 . . H
C18 0.0759(5) 0.7363(9) -0.0114(2) 0.132(4) Uani d . 1 . . C
H18A 0.0873 0.7117 -0.0324 0.159 Uiso calc R 1 B . H
H18B 0.0379 0.7162 -0.0085 0.159 Uiso calc R 1 . . H
N19 0.1083(3) 0.6829(5) 0.01281(15) 0.0702(17) Uani d . 1 B . N
C110 0.1584(4) 0.6399(7) -0.0022(2) 0.115(3) Uani d D 1 . . C
H11A 0.1628 0.5741 0.0067 0.137 Uiso calc R 1 B 1 H
H11B 0.1506 0.6317 -0.0250 0.137 Uiso calc R 1 B 1 H
C11A 0.2104(4) 0.6874(12) 0.0001(3) 0.111(6) Uani d PD 0.744(18) B 1 C
H11C 0.2071 0.7486 -0.0120 0.133 Uiso calc PR 0.744(18) B 1 H
H11D 0.2361 0.6464 -0.0117 0.133 Uiso calc PR 0.744(18) B 1 H
C11B 0.2060(10) 0.6314(16) 0.0179(7) 0.057(10) Uiso d PD 0.256(18) B 2 C
C112 0.2367(4) 0.7121(7) 0.0298(2) 0.098(3) Uani d D 1 . . C
H11E 0.2726 0.7386 0.0244 0.117 Uiso calc R 1 B 1 H
H11F 0.2429 0.6507 0.0413 0.117 Uiso calc R 1 B 1 H
C113 0.2339(3) 0.7598(6) 0.08564(18) 0.071(2) Uani d . 1 . . C
H11Y 0.2265 0.8139 0.1000 0.085 Uiso d R 1 B . H
H11Z 0.2731 0.7528 0.0839 0.085 Uiso d R 1 . . H
C114 0.2105(3) 0.6691(5) 0.09945(18) 0.063(2) Uani d . 1 B . C
N115 0.1582(3) 0.6499(4) 0.09106(14) 0.0625(16) Uani d . 1 . . N
C116 0.1340(3) 0.5700(6) 0.1043(2) 0.079(2) Uani d . 1 B . C
H11G 0.0961 0.5576 0.0992 0.095 Uiso d R 1 . . H
C117 0.1607(4) 0.5075(6) 0.1259(2) 0.092(3) Uani d . 1 . . C
H11H 0.1435 0.4495 0.1346 0.110 Uiso d R 1 B . H
C118 0.2137(4) 0.5299(7) 0.1341(2) 0.098(3) Uani d . 1 B . C
H11I 0.2335 0.4891 0.1491 0.118 Uiso d R 1 . . H
C119 0.2389(4) 0.6101(7) 0.1204(2) 0.089(3) Uani d . 1 . . C
H11J 0.2764 0.6253 0.1259 0.106 Uiso d R 1 B . H
C120 0.0659(3) 0.9505(6) 0.0709(2) 0.086(3) Uani d . 1 . . C
H12C 0.0590 1.0191 0.0657 0.103 Uiso calc R 1 B . H
H12D 0.0306 0.9180 0.0734 0.103 Uiso calc R 1 . . H
C121 0.0955(3) 0.9458(7) 0.1018(2) 0.066(2) Uani d . 1 B . C
N122 0.1156(2) 0.8571(5) 0.10979(19) 0.0766(19) Uani d . 1 . . N
C123 0.1387(3) 0.8487(7) 0.1392(3) 0.087(3) Uani d . 1 B . C
H12Y 0.1514 0.7848 0.1459 0.104 Uiso d R 1 . . H
C124 0.1437(3) 0.9265(11) 0.1592(2) 0.098(3) Uani d . 1 . . C
H12Z 0.1602 0.9167 0.1800 0.117 Uiso d R 1 B . H
C125 0.1248(4) 1.0169(8) 0.1501(3) 0.102(3) Uani d . 1 B . C
H12E 0.1314 1.0721 0.1641 0.123 Uiso d R 1 . . H
C126 0.1003(3) 1.0298(6) 0.1208(2) 0.087(3) Uani d . 1 . . C
H12F 0.0635 1.0284 0.1292 0.104 Uiso d R 1 B . H
C127 0.0734(4) 0.6021(7) 0.0228(3) 0.124(4) Uani d . 1 . . C
H12G 0.0960 0.5539 0.0334 0.149 Uiso d R 1 B . H
H12H 0.0563 0.5712 0.0045 0.149 Uiso d R 1 . . H
C128 0.0301(4) 0.6341(6) 0.0466(2) 0.081(2) Uani d . 1 B . C
N129 0.0454(2) 0.7005(4) 0.06782(15) 0.0608(16) Uani d . 1 . . N
C130 0.0098(4) 0.7260(6) 0.0907(2) 0.080(2) Uani d . 1 B . C
H13Z 0.0205 0.7749 0.1063 0.096 Uiso d R 1 . . H
C131 -0.0412(3) 0.6859(7) 0.0928(2) 0.087(3) Uani d . 1 . . C
H13C -0.0651 0.7047 0.1103 0.104 Uiso d R 1 B . H
C132 -0.0581(4) 0.6215(8) 0.0709(3) 0.095(3) Uani d . 1 B . C
H13D -0.0949 0.5957 0.0714 0.114 Uiso d R 1 . . H
C133 -0.0220(5) 0.5930(7) 0.0481(3) 0.111(3) Uani d . 1 . . C
H13E -0.0326 0.5428 0.0330 0.133 Uiso d R 1 B . H
Cu2 0.10749(4) 0.76937(7) 0.31458(2) 0.0758(4) Uani d . 1 C . Cu
N21 0.0848(5) 0.6391(7) 0.3367(2) 0.119(3) Uani d . 1 . . N
C22 0.1123(10) 0.6107(16) 0.3721(6) 0.135(10) Uiso d P 0.56(2) C 1 C
C23 0.1155(12) 0.7003(19) 0.3903(5) 0.099(7) Uiso d P 0.56(2) C 1 C
C24 0.1162(8) 0.8286(18) 0.3892(5) 0.110(8) Uiso d P 0.56(2) C 1 C
C22A 0.0676(11) 0.6498(17) 0.3723(7) 0.109(11) Uiso d P 0.44(2) C 2 C
C23A 0.0907(16) 0.682(2) 0.3924(8) 0.114(11) Uiso d P 0.44(2) C 2 C
C24A 0.1332(9) 0.761(2) 0.3909(5) 0.079(8) Uiso d P 0.44(2) C 2 C
N25 0.1236(3) 0.8572(6) 0.3583(2) 0.113(3) Uani d . 1 . . N
C26 0.0869(5) 0.9652(9) 0.3550(3) 0.083(5) Uiso d P 0.663(19) C 1 C
C27 0.0305(6) 0.9634(12) 0.3570(4) 0.092(5) Uiso d P 0.663(19) C 1 C
C28 0.0010(6) 0.9138(14) 0.3341(4) 0.095(5) Uiso d P 0.663(19) C 1 C
C26A 0.0849(10) 0.9094(18) 0.3743(7) 0.075(10) Uiso d P 0.337(19) C 2 C
C27A 0.0272(10) 0.910(2) 0.3667(7) 0.078(9) Uiso d P 0.337(19) C 2 C
C28A -0.0069(8) 0.8720(17) 0.3443(6) 0.047(7) Uiso d P 0.337(19) C 2 C
N29 0.0183(3) 0.8319(5) 0.31272(18) 0.083(2) Uani d . 1 . . N
C210 -0.0234(8) 0.736(2) 0.3172(7) 0.087(7) Uiso d P 0.51(2) C 1 C
C211 -0.0252(9) 0.6776(17) 0.3275(6) 0.102(8) Uiso d P 0.51(2) C 1 C
C212 0.0355(11) 0.6012(17) 0.3381(7) 0.101(8) Uiso d P 0.51(2) C 1 C
C21A -0.0248(7) 0.7666(14) 0.3008(6) 0.077(6) Uiso d P 0.49(2) C 2 C
C21B 0.0022(8) 0.6359(14) 0.3123(5) 0.076(7) Uiso d P 0.49(2) C 2 C
C21C 0.0215(14) 0.603(2) 0.3234(10) 0.114(11) Uiso d P 0.49(2) C 2 C
C213 0.1207(6) 0.5654(10) 0.3226(4) 0.159(6) Uani d . 1 C . C
H21D 0.1070 0.5001 0.3266 0.191 Uiso d R 1 . . H
H21E 0.1568 0.5711 0.3318 0.191 Uiso d R 1 . . H
C214 0.1246(4) 0.5795(8) 0.2879(3) 0.105(4) Uani d . 1 . . C
N215 0.1186(2) 0.6711(5) 0.27722(19) 0.0725(18) Uani d . 1 C . N
C216 0.1220(3) 0.6912(6) 0.2455(3) 0.083(3) Uani d . 1 . . C
H21F 0.1180 0.7589 0.2391 0.100 Uiso d R 1 C . H
C217 0.1313(4) 0.6214(10) 0.2219(3) 0.126(4) Uani d . 1 C . C
H21G 0.1326 0.6377 0.1993 0.151 Uiso d R 1 . . H
C218 0.1372(6) 0.5288(12) 0.2324(5) 0.180(8) Uani d . 1 . . C
H21H 0.1469 0.4804 0.2164 0.216 Uiso d R 1 C . H
C219 0.1336(6) 0.5052(10) 0.2645(5) 0.165(6) Uani d . 1 C . C
H21I 0.1357 0.4363 0.2698 0.198 Uiso d R 1 . . H
C220 0.1796(3) 0.8987(6) 0.3546(2) 0.090(3) Uani d . 1 C . C
H22B 0.1916 0.9331 0.3736 0.108 Uiso d R 1 . . H
H22C 0.1766 0.9456 0.3373 0.108 Uiso d R 1 . . H
C221 0.2226(3) 0.8272(6) 0.3443(2) 0.076(2) Uani d . 1 . . C
N222 0.2079(3) 0.7579(5) 0.32340(18) 0.088(2) Uani d . 1 C . N
C223 0.2479(4) 0.6991(6) 0.3113(2) 0.103(3) Uani d . 1 . . C
H22D 0.2375 0.6492 0.2960 0.124 Uiso d R 1 C . H
C224 0.3024(4) 0.7087(9) 0.3209(3) 0.121(4) Uani d . 1 C . C
H22E 0.3292 0.6648 0.3118 0.145 Uiso d R 1 . . H
C225 0.3155(5) 0.7799(10) 0.3426(3) 0.140(4) Uani d . 1 . . C
H22F 0.3534 0.7891 0.3484 0.168 Uiso d R 1 C . H
C226 0.2754(4) 0.8382(8) 0.3548(2) 0.105(3) Uani d . 1 C . C
H22G 0.2836 0.8863 0.3712 0.126 Uiso d R 1 . . H
C227 0.0196(5) 0.8818(12) 0.2843(3) 0.184(6) Uani d . 1 C . C
H22H -0.0093 0.9301 0.2846 0.220 Uiso d R 1 . . H
H22I 0.0118 0.8359 0.2672 0.220 Uiso d R 1 . . H
C228 0.0717(5) 0.9316(8) 0.2746(2) 0.093(3) Uani d . 1 . . C
N229 0.1175(3) 0.8873(4) 0.28411(15) 0.0682(17) Uani d . 1 C . N
C230 0.1656(4) 0.9201(7) 0.2742(2) 0.098(3) Uani d . 1 . . C
H23B 0.1981 0.8854 0.2809 0.118 Uiso d R 1 C . H
C231 0.1726(5) 1.0028(10) 0.2548(3) 0.123(4) Uani d . 1 C . C
H23C 0.2082 1.0234 0.2473 0.147 Uiso d R 1 . . H
C232 0.1272(7) 1.0519(8) 0.2465(3) 0.130(4) Uani d . 1 . . C
H23D 0.1297 1.1107 0.2336 0.156 Uiso d R 1 C . H
C233 0.0758(6) 1.0179(10) 0.2556(3) 0.131(4) Uani d . 1 C . C
H23E 0.0427 1.0522 0.2499 0.157 Uiso d R 1 . . H
N001 0.6071(5) 0.3943(8) 0.0566(3) 0.166(5) Uani d . 1 . . N
C002 0.6505(4) 0.3285(8) 0.0429(4) 0.158(5) Uani d . 1 . . C
C003 0.5743(5) 0.4448(9) 0.0655(4) 0.156(6) Uani d . 1 . . C
H00A 0.5833 0.4670 0.0869 0.234 Uiso calc R 1 . . H
H00B 0.5398 0.4103 0.0660 0.234 Uiso calc R 1 . . H
H00C 0.5715 0.5007 0.0514 0.234 Uiso calc R 1 . . H
P1 0.26013(9) 0.92401(17) -0.06706(6) 0.0778(7) Uani d D 1 . . P
F11 0.3094(3) 0.8994(6) -0.08917(16) 0.182(3) Uani d D 1 . . F
F12 0.2110(3) 0.9490(6) -0.0456(2) 0.260(5) Uani d D 1 . . F
F13 0.2276(2) 0.9489(4) -0.09878(15) 0.169(3) Uani d D 1 . . F
F14 0.2943(2) 0.8959(5) -0.03679(14) 0.151(2) Uani d D 1 . . F
F15 0.2807(4) 1.0310(5) -0.06700(15) 0.201(4) Uani d D 1 . . F
F16 0.2400(3) 0.8171(4) -0.06801(18) 0.192(3) Uani d D 1 . . F
P2 0.07893(10) 0.29530(18) 0.06015(7) 0.0882(8) Uani d D 1 . . P
F21 0.1259(2) 0.3715(5) 0.0544(2) 0.184(3) Uani d D 1 D . F
F22 0.0343(3) 0.2234(5) 0.0705(2) 0.188(3) Uani d D 1 D . F
F23 0.0392(7) 0.3810(9) 0.0715(5) 0.199(8) Uani d PD 0.50 D 1 F
F24 0.1241(4) 0.2156(7) 0.0535(4) 0.126(5) Uani d PD 0.50 D 1 F
F25 0.0653(6) 0.3133(14) 0.0247(3) 0.171(6) Uani d PD 0.50 D 1 F
F26 0.0948(6) 0.2866(12) 0.0984(2) 0.156(5) Uani d PD 0.50 D 1 F
F23B 0.0349(6) 0.3662(9) 0.0469(4) 0.133(5) Uiso d PD 0.50 D 2 F
F24B 0.1211(7) 0.2233(13) 0.0744(5) 0.172(8) Uiso d PD 0.50 D 2 F
F25B 0.0683(7) 0.2240(12) 0.0322(4) 0.182(6) Uiso d PD 0.50 D 2 F
F26B 0.0771(7) 0.3541(13) 0.0918(4) 0.148(5) Uiso d PD 0.50 D 2 F
P3 0.21586(10) 0.27360(19) 0.19910(7) 0.0905(8) Uani d D 1 . . P
F31 0.2308(3) 0.3836(4) 0.2043(2) 0.188(3) Uani d D 1 E . F
F32 0.2042(4) 0.1664(4) 0.19303(17) 0.213(4) Uani d D 1 E . F
F33 0.1962(8) 0.2898(12) 0.1639(3) 0.230(10) Uani d PD 0.50 E 3 F
F34 0.2366(5) 0.2415(10) 0.2337(2) 0.148(5) Uani d PD 0.50 E 3 F
F35 0.2754(4) 0.2520(7) 0.1849(3) 0.123(4) Uani d PD 0.50 E 3 F
F36 0.1561(3) 0.2828(8) 0.2115(5) 0.151(6) Uani d PD 0.50 E 3 F
F33B 0.1676(6) 0.3441(12) 0.1848(4) 0.178(6) Uiso d PD 0.50 E 4 F
F34B 0.2721(7) 0.2760(19) 0.2118(6) 0.253(10) Uiso d PD 0.50 E 4 F
F35B 0.2362(6) 0.2858(9) 0.1634(3) 0.115(4) Uiso d PD 0.50 E 4 F
F36B 0.1836(7) 0.2770(10) 0.2300(3) 0.138(5) Uiso d PD 0.50 E 4 F
P4 0.01625(11) 0.2677(2) 0.31101(7) 0.0964(8) Uani d D 1 . . P
F41 0.0627(3) 0.3149(6) 0.29161(18) 0.197(3) Uani d D 1 . . F
F42 -0.0296(2) 0.2175(5) 0.33201(15) 0.161(2) Uani d D 1 . . F
F43 0.0573(2) 0.1871(4) 0.32399(15) 0.139(2) Uani d D 1 . . F
F44 -0.0263(3) 0.3447(5) 0.29898(17) 0.197(3) Uani d D 1 . . F
F45 0.0006(2) 0.2005(4) 0.28186(14) 0.143(2) Uani d D 1 . . F
F46 0.0313(3) 0.3337(4) 0.34052(14) 0.177(3) Uani d D 1 . . F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0453(5) 0.0644(6) 0.0506(5) -0.0001(4) -0.0014(4) 0.0049(4)
N11 0.059(4) 0.067(4) 0.068(5) 0.001(3) 0.002(3) 0.007(3)
C12 0.076(6) 0.098(8) 0.150(10) -0.011(6) 0.009(6) 0.046(7)
C13A 0.077(9) 0.067(9) 0.135(15) -0.031(7) 0.024(8) 0.006(8)
C14 0.124(9) 0.078(7) 0.082(7) 0.025(6) 0.016(6) 0.010(5)
N15 0.065(4) 0.085(5) 0.071(5) 0.014(4) -0.017(4) -0.010(4)
C16 0.110(7) 0.124(8) 0.105(9) 0.046(6) -0.043(7) -0.016(6)
C17 0.168(10) 0.122(9) 0.058(7) 0.019(8) -0.044(7) -0.002(6)
C18 0.168(10) 0.165(11) 0.063(7) 0.059(9) -0.024(7) -0.001(7)
N19 0.071(4) 0.082(5) 0.057(4) 0.004(4) 0.001(4) -0.008(3)
C110 0.110(8) 0.157(9) 0.077(7) 0.047(7) 0.014(6) -0.023(6)
C11A 0.065(9) 0.133(14) 0.134(14) -0.019(8) 0.048(9) -0.055(11)
C112 0.088(7) 0.127(8) 0.078(7) 0.029(6) 0.007(6) -0.012(6)
C113 0.056(5) 0.086(6) 0.071(6) -0.007(4) -0.006(4) 0.001(5)
C114 0.064(5) 0.065(6) 0.062(6) 0.002(4) -0.013(4) -0.004(4)
N115 0.064(4) 0.064(4) 0.059(4) 0.000(3) -0.009(4) 0.003(3)
C116 0.082(6) 0.083(6) 0.071(6) -0.012(5) -0.013(5) 0.002(5)
C117 0.117(8) 0.078(6) 0.079(7) 0.010(6) -0.018(6) 0.021(5)
C118 0.108(8) 0.105(8) 0.081(7) 0.031(6) -0.034(6) 0.009(6)
C119 0.088(6) 0.098(7) 0.080(7) 0.014(6) -0.032(5) 0.009(5)
C120 0.074(6) 0.080(6) 0.104(8) 0.024(4) 0.006(6) -0.020(5)
C121 0.053(5) 0.077(6) 0.067(6) 0.003(4) -0.009(4) -0.007(5)
N122 0.058(4) 0.075(5) 0.096(6) -0.003(4) -0.011(4) -0.009(4)
C123 0.061(6) 0.101(8) 0.097(8) -0.002(5) -0.007(6) 0.021(7)
C124 0.067(6) 0.176(12) 0.050(6) -0.010(7) 0.006(5) -0.031(7)
C125 0.081(7) 0.101(8) 0.124(11) 0.010(6) 0.017(6) -0.049(7)
C126 0.066(5) 0.121(8) 0.072(7) -0.020(5) 0.014(5) -0.049(6)
C127 0.138(9) 0.098(8) 0.136(10) -0.029(7) 0.028(8) -0.055(7)
C128 0.080(6) 0.075(6) 0.087(7) -0.009(5) 0.003(5) -0.018(5)
N129 0.062(4) 0.065(4) 0.056(5) -0.003(3) -0.011(4) 0.002(3)
C130 0.080(6) 0.093(6) 0.067(6) -0.008(5) 0.012(5) -0.007(5)
C131 0.054(6) 0.104(7) 0.102(8) -0.008(5) 0.013(5) 0.018(6)
C132 0.064(6) 0.122(8) 0.099(9) -0.030(6) -0.005(6) 0.022(6)
C133 0.107(8) 0.111(8) 0.114(9) -0.055(6) 0.005(7) -0.025(6)
Cu2 0.0938(7) 0.0737(7) 0.0598(7) -0.0255(5) 0.0206(5) -0.0120(5)
N21 0.149(8) 0.126(7) 0.082(7) -0.047(6) 0.011(6) 0.001(5)
N25 0.063(5) 0.169(8) 0.107(7) -0.017(5) 0.019(5) -0.062(6)
N29 0.075(5) 0.109(5) 0.064(5) -0.018(4) 0.007(4) -0.007(4)
C213 0.188(14) 0.125(11) 0.165(14) -0.009(9) -0.006(11) 0.086(10)
C214 0.108(7) 0.038(6) 0.171(12) 0.006(5) 0.018(7) -0.001(7)
N215 0.067(4) 0.075(6) 0.075(6) -0.014(3) 0.007(4) -0.011(4)
C216 0.071(6) 0.080(6) 0.099(8) -0.010(4) 0.017(5) -0.032(6)
C217 0.101(8) 0.140(10) 0.135(11) -0.015(7) 0.020(7) -0.055(10)
C218 0.171(12) 0.091(11) 0.28(2) -0.009(9) 0.100(15) -0.053(13)
C219 0.174(12) 0.068(9) 0.25(2) -0.004(7) 0.062(13) -0.009(12)
C220 0.072(6) 0.102(6) 0.095(7) 0.000(5) -0.010(5) -0.047(5)
C221 0.067(6) 0.095(7) 0.068(6) 0.007(5) -0.005(5) -0.023(5)
N222 0.070(4) 0.100(6) 0.093(5) 0.012(4) -0.002(4) -0.028(4)
C223 0.107(8) 0.095(7) 0.107(8) 0.024(6) 0.010(7) -0.032(5)
C224 0.060(7) 0.145(10) 0.158(12) 0.033(6) 0.017(7) 0.006(8)
C225 0.088(8) 0.173(12) 0.158(12) 0.000(8) -0.027(8) -0.044(9)
C226 0.066(6) 0.153(9) 0.097(8) 0.017(6) -0.008(6) -0.038(6)
C227 0.094(9) 0.325(19) 0.132(12) -0.051(10) -0.016(8) 0.037(13)
C228 0.124(9) 0.107(8) 0.047(6) 0.014(7) 0.000(6) 0.012(5)
N229 0.078(5) 0.065(4) 0.061(5) -0.008(4) 0.019(4) -0.007(3)
C230 0.110(8) 0.083(7) 0.101(8) 0.003(6) 0.038(6) 0.017(6)
C231 0.122(10) 0.133(11) 0.113(10) -0.036(8) 0.036(8) 0.005(8)
C232 0.180(14) 0.090(8) 0.119(11) -0.019(9) 0.015(11) -0.001(7)
C233 0.148(11) 0.157(12) 0.088(9) 0.055(9) -0.003(8) 0.008(8)
N001 0.130(10) 0.118(9) 0.250(14) -0.048(7) 0.012(10) 0.033(9)
C002 0.093(8) 0.122(9) 0.259(16) 0.022(7) 0.059(9) -0.011(9)
C003 0.076(8) 0.116(10) 0.277(18) 0.008(7) 0.034(10) -0.021(10)
P1 0.0665(15) 0.083(2) 0.0839(19) -0.0085(12) 0.0014(14) 0.0198(12)
F11 0.157(6) 0.259(8) 0.130(6) 0.051(5) 0.050(5) 0.016(5)
F12 0.229(8) 0.253(9) 0.297(11) 0.142(7) 0.181(8) 0.140(8)
F13 0.153(5) 0.193(6) 0.163(6) -0.049(4) -0.080(5) 0.093(5)
F14 0.149(5) 0.195(6) 0.108(5) 0.004(4) -0.040(4) 0.032(4)
F15 0.352(10) 0.132(5) 0.120(5) -0.121(6) -0.013(6) 0.008(4)
F16 0.238(8) 0.129(5) 0.209(8) -0.082(5) -0.073(6) 0.059(5)
P2 0.0718(16) 0.0799(17) 0.113(2) 0.0060(13) -0.0087(15) -0.0039(15)
F21 0.119(5) 0.144(5) 0.290(10) -0.030(4) 0.006(5) 0.029(6)
F22 0.117(5) 0.165(6) 0.280(10) -0.066(4) 0.018(5) 0.034(6)
F23 0.239(17) 0.203(15) 0.155(15) 0.164(13) 0.101(13) 0.048(11)
F24 0.075(7) 0.103(8) 0.202(16) 0.032(5) 0.010(9) -0.058(9)
F25 0.193(13) 0.259(17) 0.062(9) -0.086(13) -0.033(9) 0.058(10)
F26 0.227(15) 0.161(12) 0.081(9) 0.031(11) -0.031(9) 0.016(8)
P3 0.093(2) 0.080(2) 0.099(2) -0.0119(14) 0.0112(16) -0.0011(14)
F31 0.192(7) 0.111(5) 0.262(9) -0.046(4) 0.078(6) -0.051(5)
F32 0.363(11) 0.106(5) 0.169(7) -0.090(6) 0.126(7) -0.041(4)
F33 0.254(19) 0.30(2) 0.136(14) 0.185(17) -0.097(13) -0.030(13)
F34 0.105(8) 0.276(15) 0.063(7) -0.018(9) -0.028(6) 0.067(8)
F35 0.087(7) 0.133(9) 0.149(12) 0.026(6) 0.065(7) -0.009(8)
F36 0.017(5) 0.117(9) 0.318(19) -0.001(5) 0.008(8) 0.005(11)
P4 0.0968(19) 0.117(2) 0.0751(18) -0.0030(17) -0.0017(16) 0.0071(18)
F41 0.166(6) 0.262(8) 0.162(7) -0.082(6) 0.030(5) 0.063(6)
F42 0.118(4) 0.235(6) 0.130(5) -0.040(4) 0.023(4) 0.001(5)
F43 0.121(4) 0.148(5) 0.149(5) 0.026(4) -0.025(4) 0.014(4)
F44 0.230(8) 0.211(7) 0.150(6) 0.108(6) -0.033(6) 0.011(5)
F45 0.131(5) 0.191(5) 0.107(5) 0.012(4) -0.014(4) -0.045(4)
F46 0.308(9) 0.127(5) 0.095(5) -0.047(5) -0.054(5) -0.005(4)
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_publ_flag
N129 Cu1 N115 90.5(2) y
N129 Cu1 N11 165.8(2) y
N115 Cu1 N11 78.7(2) y
N129 Cu1 N15 96.0(2) y
N115 Cu1 N15 161.3(2) y
N11 Cu1 N15 97.1(2) y
N129 Cu1 N19 77.8(2) y
N115 Cu1 N19 105.0(2) y
N11 Cu1 N19 95.9(2) y
N15 Cu1 N19 93.6(2) y
N129 Cu1 N122 91.0(2) y
N115 Cu1 N122 85.7(3) y
N11 Cu1 N122 97.3(2) y
N15 Cu1 N122 76.6(3) y
N19 Cu1 N122 164.4(2) y
C113 N11 C12 108.7(6) ?
C113 N11 C112 106.8(6) ?
C12 N11 C112 106.7(7) ?
C113 N11 Cu1 102.2(4) ?
C12 N11 Cu1 117.4(5) ?
C112 N11 Cu1 114.4(5) ?
C13B C12 C13A 53.2(13) ?
C13B C12 N11 122.3(14) ?
C13A C12 N11 115.8(7) ?
C12 C13A C14 119.1(11) ?
C12 C13B C14 116(2) ?
C13A C14 N15 114.9(7) ?
C13A C14 C13B 49.4(12) ?
N15 C14 C13B 124.7(12) ?
C14 N15 C16 107.3(7) ?
C14 N15 C120 106.7(6) ?
C16 N15 C120 107.6(6) ?
C14 N15 Cu1 115.9(5) ?
C16 N15 Cu1 112.8(5) ?
C120 N15 Cu1 106.1(5) ?
C17 C16 N15 117.5(7) ?
C18 C17 C16 117.7(9) ?
C17 C18 N19 122.2(9) ?
C127 N19 C18 104.7(8) ?
C127 N19 C110 107.8(7) ?
C18 N19 C110 110.3(7) ?
C127 N19 Cu1 101.1(5) ?
C18 N19 Cu1 117.5(5) ?
C110 N19 Cu1 114.0(5) ?
C11A C110 C11B 43.8(11) ?
C11A C110 N19 121.5(9) ?
C11B C110 N19 116.8(15) ?
C110 C11A C112 124.2(11) ?
C112 C11B C110 124.6(16) ?
C11B C112 C11A 44.0(11) ?
C11B C112 N11 119.8(15) ?
C11A C112 N11 121.3(8) ?
C114 C113 N11 112.2(6) ?
N115 C114 C119 122.0(8) ?
N115 C114 C113 115.3(7) ?
C119 C114 C113 122.7(8) ?
C114 N115 C116 117.6(6) ?
C114 N115 Cu1 112.9(5) ?
C116 N115 Cu1 129.4(5) ?
N115 C116 C117 123.1(8) ?
C118 C117 C116 117.7(8) ?
C117 C118 C119 119.6(8) ?
C114 C119 C118 119.9(8) ?
C121 C120 N15 113.6(6) ?
N122 C121 C126 124.4(8) ?
N122 C121 C120 115.6(7) ?
C126 C121 C120 120.0(8) ?
C121 N122 C123 116.8(7) ?
C121 N122 Cu1 108.2(6) ?
C123 N122 Cu1 132.3(6) ?
N122 C123 C124 121.8(9) ?
C123 C124 C125 120.4(10) ?
C124 C125 C126 120.6(9) ?
C125 C126 C121 115.9(9) ?
N19 C127 C128 112.4(7) ?
N129 C128 C133 120.3(8) ?
N129 C128 C127 115.9(8) ?
C133 C128 C127 123.6(9) ?
C128 N129 C130 118.1(7) ?
C128 N129 Cu1 115.6(6) ?
C130 N129 Cu1 126.2(5) ?
N129 C130 C131 122.5(8) ?
C132 C131 C130 120.1(9) ?
C131 C132 C133 117.9(9) ?
C132 C133 C128 120.9(9) ?
N229 Cu2 N215 91.5(3) y
N229 Cu2 N21 166.2(3) y
N215 Cu2 N21 79.3(3) y
N229 Cu2 N25 93.7(3) y
N215 Cu2 N25 160.8(3) y
N21 Cu2 N25 98.4(3) y
N229 Cu2 N29 78.8(3) y
N215 Cu2 N29 109.4(2) y
N21 Cu2 N29 94.4(4) y
N25 Cu2 N29 89.8(3) y
N229 Cu2 N222 91.3(3) y
N215 Cu2 N222 86.6(2) y
N21 Cu2 N222 98.3(4) y
N25 Cu2 N222 74.7(3) y
N29 Cu2 N222 161.2(2) y
C212 N21 C213 107.5(13) ?
C212 N21 C22A 75.1(16) ?
C213 N21 C22A 128.0(13) ?
C212 N21 C22 103.9(16) ?
C213 N21 C22 87.4(12) ?
C22A N21 C22 44.3(10) ?
C212 N21 C21C 22.2(15) ?
C213 N21 C21C 102.6(12) ?
C22A N21 C21C 95.3(17) ?
C22 N21 C21C 125.8(17) ?
C212 N21 Cu2 127.0(13) ?
C213 N21 Cu2 104.4(7) ?
C22A N21 Cu2 114.6(10) ?
C22 N21 Cu2 118.8(8) ?
C21C N21 Cu2 109.9(13) ?
C23 C22 N21 107.0(16) ?
C22 C23 C24 146.4(19) ?
N25 C24 C23 108.3(18) ?
C23A C22A N21 129(3) ?
C22A C23A C24A 128(3) ?
C23A C24A N25 116.2(17) ?
C24 N25 C26A 65.9(15) ?
C24 N25 C220 109.2(10) ?
C26A N25 C220 119.5(12) ?
C24 N25 C26 104.5(13) ?
C26A N25 C26 39.8(11) ?
C220 N25 C26 98.4(7) ?
C24 N25 C24A 30.8(10) ?
C26A N25 C24A 95.5(14) ?
C220 N25 C24A 102.8(9) ?
C26 N25 C24A 135.0(10) ?
C24 N25 Cu2 127.0(11) ?
C26A N25 Cu2 124.2(11) ?
C220 N25 Cu2 106.5(5) ?
C26 N25 Cu2 107.6(6) ?
C24A N25 Cu2 103.8(8) ?
C27 C26 N25 119.8(10) ?
C28 C27 C26 119.5(14) ?
C27 C28 N29 129.3(13) ?
N25 C26A C27A 125(2) ?
C28A C27A C26A 138(2) ?
C27A C28A N29 118.3(18) ?
C227 N29 C21A 91.5(13) ?
C227 N29 C28 98.7(11) ?
C21A N29 C28 116.9(10) ?
C227 N29 C28A 124.7(13) ?
C21A N29 C28A 102.4(12) ?
C28 N29 C28A 28.0(8) ?
C227 N29 C210 120.2(13) ?
C21A N29 C210 28.7(9) ?
C28 N29 C210 110.4(11) ?
C28A N29 C210 86.5(12) ?
C227 N29 Cu2 100.8(7) ?
C21A N29 Cu2 117.4(8) ?
C28 N29 Cu2 121.2(7) ?
C28A N29 Cu2 118.0(9) ?
C210 N29 Cu2 106.1(9) ?
C211 C210 N29 141(3) ?
C210 C211 C212 124(3) ?
N21 C212 C211 120.0(18) ?
N29 C21A C21B 103.1(13) ?
N29 C21A C227 42.2(7) ?
C21B C21A C227 127.2(11) ?
C21C C21B C21A 148(3) ?
C21B C21C N21 124(3) ?
N21 C213 C214 110.4(10) ?
N215 C214 C219 117.1(12) ?
N215 C214 C213 116.5(11) ?
C219 C214 C213 126.5(13) ?
C214 N215 C216 120.6(8) ?
C214 N215 Cu2 111.7(8) ?
C216 N215 Cu2 127.7(6) ?
N215 C216 C217 124.3(10) ?
C218 C217 C216 115.6(14) ?
C217 C218 C219 121.8(16) ?
C218 C219 C214 120.6(14) ?
N25 C220 C221 115.4(7) ?
N222 C221 C226 122.7(8) ?
N222 C221 C220 117.3(7) ?
C226 C221 C220 119.9(8) ?
C221 N222 C223 117.6(7) ?
C221 N222 Cu2 108.6(5) ?
C223 N222 Cu2 133.8(6) ?
N222 C223 C224 121.7(9) ?
C225 C224 C223 118.7(9) ?
C226 C225 C224 119.6(10) ?
C225 C226 C221 119.7(9) ?
N29 C227 C228 118.6(9) ?
N29 C227 C21A 46.2(8) ?
C228 C227 C21A 153.7(12) ?
N229 C228 C233 118.8(10) ?
N229 C228 C227 115.4(9) ?
C233 C228 C227 125.8(12) ?
C230 N229 C228 120.1(8) ?
C230 N229 Cu2 124.0(7) ?
C228 N229 Cu2 115.9(6) ?
N229 C230 C231 124.0(9) ?
C232 C231 C230 116.7(11) ?
C231 C232 C233 120.8(12) ?
C232 C233 C228 119.4(11) ?
C003 N001 C002 177.0(17) ?
F12 P1 F16 88.5(5) ?
F12 P1 F15 92.6(5) ?
F16 P1 F15 178.6(4) ?
F12 P1 F11 179.2(5) ?
F16 P1 F11 91.7(4) ?
F15 P1 F11 87.2(4) ?
F12 P1 F14 90.2(4) ?
F16 P1 F14 87.7(3) ?
F15 P1 F14 93.2(4) ?
F11 P1 F14 90.6(4) ?
F12 P1 F13 92.6(4) ?
F16 P1 F13 91.2(3) ?
F15 P1 F13 87.9(3) ?
F11 P1 F13 86.7(4) ?
F14 P1 F13 177.0(4) ?
F22 P2 F25 102.7(5) ?
F22 P2 F25B 71.8(7) ?
F25 P2 F25B 48.4(7) ?
F22 P2 F26B 94.1(7) ?
F25 P2 F26B 137.1(9) ?
F25B P2 F26B 165.7(9) ?
F22 P2 F24B 87.7(8) ?
F25 P2 F24B 128.2(10) ?
F25B P2 F24B 90.2(8) ?
F26B P2 F24B 91.2(8) ?
F22 P2 F23B 90.2(7) ?
F25 P2 F23B 53.6(7) ?
F25B P2 F23B 90.4(8) ?
F26B P2 F23B 87.6(8) ?
F24B P2 F23B 177.6(10) ?
F22 P2 F21 172.4(5) ?
F25 P2 F21 84.6(5) ?
F25B P2 F21 115.3(8) ?
F26B P2 F21 78.9(6) ?
F24B P2 F21 89.5(8) ?
F23B P2 F21 92.4(6) ?
F22 P2 F24 96.2(5) ?
F25 P2 F24 95.4(9) ?
F25B P2 F24 63.3(7) ?
F26B P2 F24 121.9(8) ?
F24B P2 F24 32.8(8) ?
F23B P2 F24 149.0(9) ?
F21 P2 F24 85.2(5) ?
F22 P2 F23 87.1(6) ?
F25 P2 F23 92.1(8) ?
F25B P2 F23 125.8(10) ?
F26B P2 F23 49.2(7) ?
F24B P2 F23 139.5(9) ?
F23B P2 F23 39.0(6) ?
F21 P2 F23 90.4(7) ?
F24 P2 F23 170.9(9) ?
F22 P2 F26 81.3(6) ?
F25 P2 F26 174.8(8) ?
F25B P2 F26 136.7(8) ?
F26B P2 F26 38.4(6) ?
F24B P2 F26 54.8(7) ?
F23B P2 F26 123.6(8) ?
F21 P2 F26 91.3(6) ?
F24 P2 F26 87.4(7) ?
F23 P2 F26 84.7(7) ?
F34B P3 F36B 100.3(10) ?
F34B P3 F32 104.9(11) ?
F36B P3 F32 94.2(6) ?
F34B P3 F33 128.5(11) ?
F36B P3 F33 129.6(9) ?
F32 P3 F33 85.5(7) ?
F34B P3 F36 139.1(10) ?
F36B P3 F36 39.1(6) ?
F32 P3 F36 87.5(5) ?
F33 P3 F36 90.7(8) ?
F34B P3 F31 73.1(10) ?
F36B P3 F31 88.5(6) ?
F32 P3 F31 176.9(4) ?
F33 P3 F31 93.8(7) ?
F36 P3 F31 95.5(5) ?
F34B P3 F35B 92.5(9) ?
F36B P3 F35B 164.9(8) ?
F32 P3 F35B 90.2(5) ?
F33 P3 F35B 36.4(7) ?
F36 P3 F35B 126.9(8) ?
F31 P3 F35B 87.5(5) ?
F34B P3 F34 51.8(9) ?
F36B P3 F34 53.3(6) ?
F32 P3 F34 86.9(6) ?
F33 P3 F34 172.1(8) ?
F36 P3 F34 91.2(7) ?
F31 P3 F34 93.6(6) ?
F35B P3 F34 141.6(7) ?
F34B P3 F35 44.5(8) ?
F36B P3 F35 142.7(8) ?
F32 P3 F35 86.1(5) ?
F33 P3 F35 87.7(7) ?
F36 P3 F35 173.5(6) ?
F31 P3 F35 90.8(5) ?
F35B P3 F35 52.0(5) ?
F34 P3 F35 89.6(7) ?
F34B P3 F33B 142.4(12) ?
F36B P3 F33B 85.2(7) ?
F32 P3 F33B 111.8(7) ?
F33 P3 F33B 49.6(7) ?
F36 P3 F33B 52.8(6) ?
F31 P3 F33B 69.8(6) ?
F35B P3 F33B 79.7(7) ?
F34 P3 F33B 136.3(7) ?
F35 P3 F33B 129.2(7) ?
F41 P4 F44 92.5(4) ?
F41 P4 F46 89.9(4) ?
F44 P4 F46 91.3(4) ?
F41 P4 F45 91.0(4) ?
F44 P4 F45 88.9(4) ?
F46 P4 F45 179.0(4) ?
F41 P4 F42 177.5(4) ?
F44 P4 F42 89.7(4) ?
F46 P4 F42 88.9(4) ?
F45 P4 F42 90.2(3) ?
F41 P4 F43 90.1(4) ?
F44 P4 F43 177.4(4) ?
F46 P4 F43 89.0(4) ?
F45 P4 F43 90.8(3) ?
F42 P4 F43 87.7(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N129 2.094(6) y
Cu1 N115 2.109(6) y
Cu1 N11 2.149(6) y
Cu1 N15 2.181(6) y
Cu1 N19 2.283(6) y
Cu1 N122 2.420(7) y
N11 C113 1.481(9) ?
N11 C12 1.493(9) ?
N11 C112 1.509(9) ?
C12 C13B 1.38(3) ?
C12 C13A 1.447(14) ?
C13A C14 1.456(14) ?
C13B C14 1.57(3) ?
C14 N15 1.473(10) ?
N15 C16 1.496(10) ?
N15 C120 1.504(9) ?
C16 C17 1.494(11) ?
C17 C18 1.383(12) ?
C18 N19 1.466(10) ?
N19 C127 1.446(10) ?
N19 C110 1.486(9) ?
C110 C11A 1.421(11) ?
C110 C11B 1.431(15) ?
C11A C112 1.426(12) ?
C11B C112 1.411(15) ?
C113 C114 1.470(9) ?
C114 N115 1.343(8) ?
C114 C119 1.368(10) ?
N115 C116 1.347(8) ?
C116 C117 1.392(10) ?
C117 C118 1.366(11) ?
C118 C119 1.370(11) ?
C120 C121 1.466(10) ?
C121 N122 1.339(9) ?
C121 C126 1.389(10) ?
N122 C123 1.347(11) ?
C123 C124 1.344(11) ?
C124 C125 1.359(12) ?
C125 C126 1.361(12) ?
C127 C128 1.505(11) ?
C128 N129 1.310(9) ?
C128 C133 1.385(11) ?
N129 C130 1.327(9) ?
C130 C131 1.358(10) ?
C131 C132 1.325(11) ?
C132 C133 1.343(12) ?
Cu2 N229 2.049(6) y
Cu2 N215 2.058(7) y
Cu2 N21 2.063(8) y
Cu2 N25 2.200(7) y
Cu2 N29 2.329(7) y
Cu2 N222 2.473(7) y
N21 C212 1.31(3) ?
N21 C213 1.448(14) ?
N21 C22A 1.54(3) ?
N21 C22 1.66(2) ?
N21 C21C 1.70(4) ?
C22 C23 1.43(3) ?
C23 C24 1.74(3) ?
C24 N25 1.35(2) ?
C22A C23A 1.10(3) ?
C23A C24A 1.49(4) ?
C24A N25 1.88(3) ?
N25 C26A 1.35(2) ?
N25 C220 1.481(9) ?
N25 C26 1.719(15) ?
C26 C27 1.374(16) ?
C27 C28 1.365(18) ?
C28 N29 1.479(16) ?
C26A C27A 1.44(3) ?
C27A C28A 1.35(3) ?
C28A N29 1.54(2) ?
N29 C227 1.357(13) ?
N29 C21A 1.457(17) ?
N29 C210 1.66(3) ?
C210 C211 0.89(3) ?
C211 C212 1.85(3) ?
C21A C21B 1.95(3) ?
C21A C227 2.02(3) ?
C21B C21C 0.79(4) ?
C213 C214 1.450(16) ?
C214 N215 1.325(10) ?
C214 C219 1.414(17) ?
N215 C216 1.345(10) ?
C216 C217 1.376(12) ?
C217 C218 1.335(16) ?
C218 C219 1.37(2) ?
C220 C221 1.487(10) ?
C221 N222 1.327(9) ?
C221 C226 1.364(10) ?
N222 C223 1.353(10) ?
C223 C224 1.387(13) ?
C224 C225 1.357(13) ?
C225 C226 1.351(12) ?
C227 C228 1.490(13) ?
C228 N229 1.324(10) ?
C228 C233 1.413(13) ?
N229 C230 1.318(10) ?
C230 C231 1.390(12) ?
C231 C232 1.333(14) ?
C232 C233 1.383(14) ?
N001 C003 1.114(12) ?
N001 C002 1.493(15) ?
P1 F12 1.527(6) ?
P1 F16 1.530(6) ?
P1 F15 1.533(6) ?
P1 F11 1.545(6) ?
P1 F14 1.551(5) ?
P1 F13 1.570(5) ?
P2 F22 1.520(6) ?
P2 F25 1.524(9) ?
P2 F25B 1.528(13) ?
P2 F26B 1.533(12) ?
P2 F24B 1.533(14) ?
P2 F23B 1.538(12) ?
P2 F21 1.558(6) ?
P2 F24 1.564(8) ?
P2 F23 1.581(9) ?
P2 F26 1.634(10) ?
P3 F34B 1.466(15) ?
P3 F36B 1.502(12) ?
P3 F32 1.500(6) ?
P3 F33 1.549(11) ?
P3 F36 1.545(8) ?
P3 F31 1.548(6) ?
P3 F35B 1.566(11) ?
P3 F34 1.580(8) ?
P3 F35 1.589(8) ?
P3 F33B 1.625(13) ?
P4 F41 1.526(6) ?
P4 F44 1.552(6) ?
P4 F46 1.558(6) ?
P4 F45 1.559(6) ?
P4 F42 1.568(6) ?
P4 F43 1.573(6) ?