#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300209.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_2300209
loop_
_publ_author_name
'Okabe, Takashi'
'Nakazaki, Keisuke'
'Igaue, Tsuyoshi'
'Nakamura, Naotake'
'Donnio, Bertrand'
'Guillon, Daniel'
'Gallani, Jean-Louis'
_publ_section_title
;
 Synthesis and physical properties of ferrocene derivatives. XXI.
 Crystal structure of a liquid crystalline ferrocene derivative,
 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene
;
_journal_coeditor_code           DD5042
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              63
_journal_page_last               68
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C46 H42 Fe O12'
_chemical_formula_sum            'C46 H42 Fe O12'
_chemical_formula_weight         842.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.857(4)
_cell_length_b                   24.105(3)
_cell_length_c                   14.069(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.31
_cell_measurement_theta_min      9.135
_cell_volume                     1983.3(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6153
_diffrn_reflns_theta_full        70.15
_diffrn_reflns_theta_max         70.15
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0.88
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.83876
_exptl_absorpt_correction_T_min  0.60091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.369
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       0.00185(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3409
_reflns_number_total             4059
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    dd5042.cif
_[local]_cod_data_source_block   bMAF-3
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_original_cell_volume        1983.5(14)
_cod_database_code               2300209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_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
Fe Fe1 0.36555(11) 0.09290(3) 0.77259(5) 0.03429(17) Uani d . 1
O O1 0.7952(5) 0.19366(14) 0.6861(2) 0.0405(8) Uani d . 1
O O2 0.4474(6) 0.23080(16) 0.6539(3) 0.0506(9) Uani d . 1
O O3 0.8731(7) 0.30617(18) 0.4651(3) 0.0594(11) Uani d . 1
O O4 1.1620(6) 0.44284(16) 0.1083(2) 0.0463(9) Uani d . 1
O O5 0.8655(8) 0.3937(2) 0.0433(3) 0.0747(14) Uani d . 1
O O6 1.2161(8) 0.56414(18) -0.2226(3) 0.0646(11) Uani d . 1
O O7 0.2608(6) 0.13152(17) 0.5087(2) 0.0502(9) Uani d . 1
O O8 0.6241(5) 0.1026(2) 0.5283(2) 0.0606(11) Uani d . 1
O O9 0.3436(7) 0.18467(17) 0.2281(3) 0.0623(11) Uani d . 1
O O10 0.5471(7) 0.33786(16) -0.1202(3) 0.0553(10) Uani d . 1
O O11 0.8438(8) 0.27876(19) -0.1262(3) 0.0700(13) Uani d . 1
O O12 0.7716(10) 0.4582(2) -0.4357(4) 0.0979(18) Uani d . 1
C C1 0.5083(7) 0.1697(2) 0.7853(3) 0.0361(10) Uani d . 1
C C2 0.2857(8) 0.1705(2) 0.8218(3) 0.0397(11) Uani d . 1
H H2 0.1634 0.1925 0.8 0.048 Uiso calc R 1
C C3 0.2849(9) 0.1316(2) 0.8970(3) 0.0452(12) Uani d . 1
H H3 0.1614 0.1236 0.9335 0.054 Uiso calc R 1
C C4 0.5058(8) 0.1070(2) 0.9074(3) 0.0457(13) Uani d . 1
H H4 0.5517 0.0802 0.952 0.055 Uiso calc R 1
C C5 0.6440(8) 0.1305(2) 0.8380(3) 0.0397(11) Uani d . 1
H H5 0.7958 0.1217 0.8288 0.048 Uiso calc R 1
C C6 0.5757(8) 0.2019(2) 0.7021(3) 0.0353(10) Uani d . 1
C C7 0.8831(9) 0.2222(2) 0.6044(3) 0.0405(11) Uani d . 1
H H7A 0.7726 0.2195 0.5507 0.049 Uiso calc R 1
H H7B 1.0233 0.2044 0.5869 0.049 Uiso calc R 1
C C8 0.9294(9) 0.2822(2) 0.6271(3) 0.0421(11) Uani d . 1
H H8A 1.0324 0.2848 0.6833 0.051 Uiso calc R 1
H H8B 0.7874 0.3004 0.6409 0.051 Uiso calc R 1
C C9 1.0345(9) 0.3114(2) 0.5450(3) 0.0460(12) Uani d . 1
H H9A 1.0617 0.3502 0.5601 0.055 Uiso calc R 1
H H9B 1.1789 0.2943 0.5312 0.055 Uiso calc R 1
C C10 0.9208(9) 0.3316(2) 0.3826(4) 0.0449(12) Uani d . 1
C C11 0.7601(10) 0.3232(3) 0.3075(4) 0.0558(15) Uani d . 1
H H11 0.6319 0.3015 0.3168 0.067 Uiso calc R 1
C C12 0.7881(9) 0.3462(2) 0.2208(4) 0.0530(14) Uani d . 1
H H12 0.6805 0.3396 0.171 0.064 Uiso calc R 1
C C13 0.9773(8) 0.3796(2) 0.2061(3) 0.0375(10) Uani d . 1
C C14 1.1339(9) 0.3882(2) 0.2799(3) 0.0442(12) Uani d . 1
H H14 1.2599 0.4107 0.2706 0.053 Uiso calc R 1
C C15 1.1096(9) 0.3642(2) 0.3688(3) 0.0481(13) Uani d . 1
H H15 1.2192 0.3701 0.4181 0.058 Uiso calc R 1
C C16 0.9922(9) 0.4048(2) 0.1111(3) 0.0446(12) Uani d . 1
C C17 1.1743(9) 0.4723(2) 0.0216(3) 0.0409(11) Uani d . 1
C C18 1.3590(9) 0.4635(2) -0.0315(4) 0.0475(13) Uani d . 1
H H18 1.469 0.4372 -0.0129 0.057 Uiso calc R 1
C C19 1.3795(10) 0.4947(2) -0.1142(4) 0.0482(13) Uani d . 1
H H19 1.5044 0.4893 -0.1512 0.058 Uiso calc R 1
C C20 1.2166(9) 0.5330(2) -0.1411(3) 0.0443(11) Uani d . 1
C C21 1.0319(9) 0.5415(2) -0.0855(4) 0.0499(13) Uani d . 1
H H21 0.9214 0.5677 -0.1034 0.06 Uiso calc R 1
C C22 1.0117(9) 0.5111(2) -0.0038(4) 0.0471(12) Uani d . 1
H H22 0.8884 0.5168 0.034 0.057 Uiso calc R 1
C C23 1.4000(13) 0.5555(3) -0.2841(4) 0.084(2) Uani d . 1
H H23A 1.3805 0.5795 -0.3385 0.126 Uiso calc R 1
H H23B 1.4001 0.5176 -0.3048 0.126 Uiso calc R 1
H H23C 1.5427 0.5638 -0.2502 0.126 Uiso calc R 1
C C24 0.3464(8) 0.0703(2) 0.6321(3) 0.0395(10) Uani d . 1
C C25 0.1221(7) 0.0711(2) 0.6687(3) 0.0378(10) Uani d . 1
H H25 -0.0012 0.0928 0.647 0.045 Uiso calc R 1
C C26 0.1257(9) 0.0323(2) 0.7444(4) 0.0461(12) Uani d . 1
H H26 0.0024 0.0239 0.7808 0.055 Uiso calc R 1
C C27 0.3455(9) 0.0083(2) 0.7560(4) 0.0471(12) Uani d . 1
H H27 0.3908 -0.0182 0.8012 0.057 Uiso calc R 1
C C28 0.4833(8) 0.0313(2) 0.6881(4) 0.0437(11) Uani d . 1
H H28 0.6362 0.0229 0.6804 0.052 Uiso calc R 1
C C29 0.4314(8) 0.1026(2) 0.5522(3) 0.0403(11) Uani d . 1
C C30 0.3165(9) 0.1675(2) 0.4313(4) 0.0493(13) Uani d . 1
H H30A 0.4526 0.1542 0.4023 0.059 Uiso calc R 1
H H30B 0.3457 0.2048 0.4546 0.059 Uiso calc R 1
C C31 0.1195(10) 0.1675(3) 0.3604(4) 0.0595(15) Uani d . 1
H H31A -0.0165 0.179 0.3914 0.071 Uiso calc R 1
H H31B 0.0943 0.13 0.3372 0.071 Uiso calc R 1
C C32 0.1536(10) 0.2052(3) 0.2768(4) 0.0631(16) Uani d . 1
H H32A 0.0173 0.2056 0.2344 0.076 Uiso calc R 1
H H32B 0.1837 0.2428 0.2988 0.076 Uiso calc R 1
C C33 0.4093(9) 0.2131(2) 0.1500(3) 0.0469(12) Uani d . 1
C C34 0.6066(11) 0.1948(3) 0.1117(4) 0.0529(15) Uani d . 1
H H34 0.6849 0.1646 0.1388 0.064 Uiso calc R 1
C C35 0.6892(10) 0.2208(3) 0.0334(4) 0.0498(14) Uani d . 1
H H35 0.8218 0.208 0.0074 0.06 Uiso calc R 1
C C36 0.5739(9) 0.2664(2) -0.0066(4) 0.0460(12) Uani d . 1
C C37 0.3739(10) 0.2834(2) 0.0302(4) 0.0521(13) Uani d . 1
H H37 0.2931 0.3127 0.0016 0.062 Uiso calc R 1
C C38 0.2894(10) 0.2579(3) 0.1090(4) 0.0542(14) Uani d . 1
H H38 0.1552 0.2704 0.1342 0.065 Uiso calc R 1
C C39 0.6755(10) 0.2934(2) -0.0898(4) 0.0488(13) Uani d . 1
C C40 0.6171(9) 0.3676(2) -0.1985(4) 0.0466(12) Uani d . 1
C C41 0.4730(10) 0.3699(2) -0.2775(4) 0.0542(13) Uani d . 1
H H41 0.3357 0.3505 -0.2793 0.065 Uiso calc R 1
C C42 0.5295(11) 0.4008(3) -0.3543(4) 0.0608(16) Uani d . 1
H H42 0.4297 0.4024 -0.408 0.073 Uiso calc R 1
C C43 0.7321(11) 0.4295(2) -0.3530(4) 0.0551(14) Uani d . 1
C C44 0.8769(11) 0.4278(3) -0.2745(4) 0.0584(15) Uani d . 1
H H44 1.0132 0.4477 -0.2728 0.07 Uiso calc R 1
C C45 0.8203(10) 0.3960(2) -0.1956(4) 0.0537(14) Uani d . 1
H H45 0.9198 0.3941 -0.1419 0.064 Uiso calc R 1
C C46 0.960(2) 0.4893(5) -0.4419(8) 0.137(4) Uani d . 1
H H46A 0.9592 0.5062 -0.5037 0.206 Uiso calc R 1
H H46B 1.093 0.4662 -0.4325 0.206 Uiso calc R 1
H H46C 0.9627 0.5176 -0.3939 0.206 Uiso calc R 1
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
Fe1 0.0345(4) 0.0346(3) 0.0338(3) -0.0033(4) 0.0016(2) 0.0035(4)
O1 0.0391(18) 0.0422(18) 0.0410(17) -0.0005(15) 0.0097(14) 0.0097(15)
O2 0.0392(19) 0.054(2) 0.058(2) 0.0044(18) -0.0008(16) 0.0193(19)
O3 0.066(2) 0.070(3) 0.0418(19) -0.023(2) -0.0051(17) 0.024(2)
O4 0.054(2) 0.049(2) 0.0347(16) -0.0147(18) 0.0006(15) 0.0069(16)
O5 0.094(3) 0.084(3) 0.043(2) -0.036(3) -0.016(2) 0.014(2)
O6 0.096(3) 0.052(2) 0.047(2) 0.000(2) 0.015(2) 0.012(2)
O7 0.048(2) 0.062(2) 0.0420(18) 0.0029(19) 0.0125(15) 0.0117(18)
O8 0.0466(18) 0.085(3) 0.0512(18) 0.000(2) 0.0138(15) 0.006(2)
O9 0.083(3) 0.061(3) 0.045(2) 0.007(2) 0.0212(19) 0.0107(19)
O10 0.061(2) 0.055(2) 0.051(2) 0.005(2) 0.0120(18) 0.0078(19)
O11 0.079(3) 0.064(3) 0.071(3) 0.018(2) 0.031(2) 0.009(2)
O12 0.112(4) 0.086(4) 0.098(4) -0.025(4) 0.025(3) 0.029(3)
C1 0.031(2) 0.040(2) 0.037(2) 0.004(2) 0.0021(18) 0.007(2)
C2 0.040(3) 0.040(3) 0.039(2) 0.001(2) 0.005(2) -0.001(2)
C3 0.049(3) 0.049(3) 0.038(2) -0.013(2) 0.007(2) 0.003(2)
C4 0.053(3) 0.048(3) 0.035(2) -0.006(2) -0.0062(19) 0.010(2)
C5 0.039(3) 0.045(3) 0.035(2) 0.002(2) 0.0010(19) 0.002(2)
C6 0.033(2) 0.032(2) 0.041(2) -0.003(2) 0.0039(19) 0.001(2)
C7 0.045(3) 0.039(3) 0.038(2) -0.004(2) 0.014(2) 0.004(2)
C8 0.047(3) 0.041(3) 0.039(2) -0.005(2) 0.008(2) 0.003(2)
C9 0.047(3) 0.051(3) 0.040(2) -0.012(3) -0.001(2) 0.006(2)
C10 0.049(3) 0.045(3) 0.041(3) -0.007(2) 0.004(2) 0.011(2)
C11 0.048(3) 0.065(4) 0.054(3) -0.017(3) -0.002(3) 0.011(3)
C12 0.051(3) 0.063(4) 0.044(3) -0.008(3) -0.005(2) 0.006(3)
C13 0.041(3) 0.035(2) 0.036(2) -0.006(2) 0.0027(19) 0.003(2)
C14 0.046(3) 0.044(3) 0.042(3) -0.007(2) 0.004(2) 0.004(2)
C15 0.055(3) 0.050(3) 0.038(3) -0.013(3) -0.002(2) 0.010(2)
C16 0.054(3) 0.045(3) 0.034(2) 0.002(3) 0.001(2) 0.004(2)
C17 0.051(3) 0.038(3) 0.034(2) -0.003(2) 0.003(2) 0.004(2)
C18 0.051(3) 0.042(3) 0.050(3) 0.006(3) 0.009(2) 0.001(2)
C19 0.056(3) 0.045(3) 0.045(3) 0.000(3) 0.012(3) -0.006(3)
C20 0.059(3) 0.035(2) 0.038(2) -0.006(2) 0.001(2) 0.001(2)
C21 0.059(3) 0.044(3) 0.048(3) 0.002(3) 0.005(2) 0.005(2)
C22 0.055(3) 0.048(3) 0.039(2) 0.007(3) 0.010(2) 0.005(2)
C23 0.122(6) 0.081(5) 0.054(4) -0.009(5) 0.040(4) 0.017(4)
C24 0.044(3) 0.036(2) 0.038(2) 0.002(2) -0.001(2) -0.002(2)
C25 0.033(2) 0.042(2) 0.038(2) -0.003(2) -0.0025(19) -0.002(2)
C26 0.045(3) 0.043(3) 0.050(3) -0.018(2) 0.001(2) 0.000(2)
C27 0.055(3) 0.027(2) 0.059(3) -0.004(2) 0.000(2) 0.005(2)
C28 0.038(3) 0.042(3) 0.051(3) 0.000(2) 0.003(2) -0.009(2)
C29 0.045(2) 0.045(3) 0.0307(19) 0.000(3) 0.0055(17) -0.006(2)
C30 0.062(3) 0.049(3) 0.038(3) 0.002(3) 0.014(2) 0.005(2)
C31 0.061(3) 0.077(4) 0.040(3) -0.007(3) 0.005(2) 0.008(3)
C32 0.061(4) 0.081(4) 0.048(3) 0.010(4) 0.008(3) 0.014(3)
C33 0.057(3) 0.050(3) 0.034(2) -0.007(3) 0.004(2) 0.002(2)
C34 0.062(4) 0.047(3) 0.051(3) 0.003(3) 0.011(3) 0.000(3)
C35 0.055(3) 0.048(3) 0.047(3) 0.002(3) 0.006(2) -0.007(3)
C36 0.052(3) 0.045(3) 0.041(3) -0.002(2) 0.002(2) -0.003(2)
C37 0.058(3) 0.052(3) 0.047(3) 0.003(3) 0.007(2) 0.002(3)
C38 0.052(3) 0.058(3) 0.054(3) 0.008(3) 0.012(3) 0.006(3)
C39 0.054(3) 0.051(3) 0.043(3) -0.003(3) 0.010(2) -0.005(2)
C40 0.053(3) 0.043(3) 0.045(3) -0.007(2) 0.012(2) -0.003(2)
C41 0.053(3) 0.047(3) 0.061(3) -0.004(3) -0.005(3) 0.001(3)
C42 0.071(4) 0.056(3) 0.054(3) 0.004(3) -0.014(3) 0.006(3)
C43 0.062(4) 0.048(3) 0.055(3) -0.008(3) 0.007(3) 0.002(3)
C44 0.058(4) 0.058(4) 0.060(3) -0.014(3) 0.008(3) -0.006(3)
C45 0.059(3) 0.060(3) 0.042(3) -0.005(3) 0.002(2) -0.010(3)
C46 0.150(9) 0.123(9) 0.140(9) 0.011(8) 0.019(8) 0.054(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C6 O1 C7 116.7(4)
C10 O3 C9 118.2(4)
C16 O4 C17 115.9(4)
C20 O6 C23 117.3(5)
C29 O7 C30 117.6(4)
C33 O9 C32 118.2(5)
C39 O10 C40 118.1(4)
C46 O12 C43 120.7(7)
C5 C1 C2 108.5(4)
C5 C1 C6 126.7(4)
C2 C1 C6 124.6(4)
C3 C2 C1 107.5(4)
C3 C2 H2 126.2
C1 C2 H2 126.2
C2 C3 C4 108.2(4)
C2 C3 H3 125.9
C4 C3 H3 125.9
C5 C4 C3 108.2(4)
C5 C4 H4 125.9
C3 C4 H4 125.9
C1 C5 C4 107.5(4)
C1 C5 H5 126.2
C4 C5 H5 126.2
O2 C6 O1 124.7(4)
O2 C6 C1 124.3(4)
O1 C6 C1 111.0(4)
O1 C7 C8 110.8(4)
O1 C7 H7A 109.5
C8 C7 H7A 109.5
O1 C7 H7B 109.5
C8 C7 H7B 109.5
H7A C7 H7B 108.1
C7 C8 C9 111.3(4)
C7 C8 H8A 109.4
C9 C8 H8A 109.4
C7 C8 H8B 109.4
C9 C8 H8B 109.4
H8A C8 H8B 108
O3 C9 C8 106.2(4)
O3 C9 H9A 110.5
C8 C9 H9A 110.5
O3 C9 H9B 110.5
C8 C9 H9B 110.5
H9A C9 H9B 108.7
O3 C10 C15 125.7(5)
O3 C10 C11 114.9(4)
C15 C10 C11 119.4(5)
C12 C11 C10 120.8(5)
C12 C11 H11 119.6
C10 C11 H11 119.6
C11 C12 C13 120.4(5)
C11 C12 H12 119.8
C13 C12 H12 119.8
C14 C13 C12 118.8(4)
C14 C13 C16 123.8(4)
C12 C13 C16 117.4(4)
C13 C14 C15 121.5(5)
C13 C14 H14 119.2
C15 C14 H14 119.2
C10 C15 C14 119.0(5)
C10 C15 H15 120.5
C14 C15 H15 120.5
O5 C16 O4 123.3(5)
O5 C16 C13 124.1(5)
O4 C16 C13 112.7(4)
C18 C17 C22 121.7(5)
C18 C17 O4 118.2(5)
C22 C17 O4 120.0(4)
C17 C18 C19 118.6(5)
C17 C18 H18 120.7
C19 C18 H18 120.7
C20 C19 C18 120.3(5)
C20 C19 H19 119.9
C18 C19 H19 119.9
C19 C20 O6 124.8(5)
C19 C20 C21 119.9(5)
O6 C20 C21 115.3(5)
C22 C21 C20 120.0(5)
C22 C21 H21 120
C20 C21 H21 120
C17 C22 C21 119.5(5)
C17 C22 H22 120.2
C21 C22 H22 120.2
O6 C23 H23A 109.5
O6 C23 H23B 109.5
H23A C23 H23B 109.5
O6 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
C25 C24 C28 107.8(4)
C25 C24 C29 128.2(4)
C28 C24 C29 124.0(4)
C26 C25 C24 106.5(4)
C26 C25 H25 126.7
C24 C25 H25 126.7
C27 C26 C25 109.4(4)
C27 C26 H26 125.3
C25 C26 H26 125.3
C28 C27 C26 108.4(5)
C28 C27 H27 125.8
C26 C27 H27 125.8
C27 C28 C24 107.9(4)
C27 C28 H28 126.1
C24 C28 H28 126.1
O8 C29 O7 124.4(5)
O8 C29 C24 125.2(5)
O7 C29 C24 110.4(4)
O7 C30 C31 107.9(5)
O7 C30 H30A 110.1
C31 C30 H30A 110.1
O7 C30 H30B 110.1
C31 C30 H30B 110.1
H30A C30 H30B 108.4
C30 C31 C32 113.1(5)
C30 C31 H31A 109
C32 C31 H31A 109
C30 C31 H31B 109
C32 C31 H31B 109
H31A C31 H31B 107.8
O9 C32 C31 107.7(5)
O9 C32 H32A 110.2
C31 C32 H32A 110.2
O9 C32 H32B 110.2
C31 C32 H32B 110.2
H32A C32 H32B 108.5
O9 C33 C34 115.8(5)
O9 C33 C38 124.2(5)
C34 C33 C38 120.0(5)
C33 C34 C35 120.5(6)
C33 C34 H34 119.7
C35 C34 H34 119.7
C34 C35 C36 119.9(6)
C34 C35 H35 120.1
C36 C35 H35 120.1
C37 C36 C35 119.3(5)
C37 C36 C39 123.5(5)
C35 C36 C39 117.2(5)
C36 C37 C38 121.5(5)
C36 C37 H37 119.3
C38 C37 H37 119.3
C37 C38 C33 118.8(5)
C37 C38 H38 120.6
C33 C38 H38 120.6
O11 C39 O10 123.7(5)
O11 C39 C36 125.7(6)
O10 C39 C36 110.6(4)
C41 C40 C45 120.2(5)
C41 C40 O10 118.1(5)
C45 C40 O10 121.7(5)
C40 C41 C42 120.1(5)
C40 C41 H41 119.9
C42 C41 H41 119.9
C41 C42 C43 120.6(6)
C41 C42 H42 119.7
C43 C42 H42 119.7
C44 C43 C42 119.8(6)
C44 C43 O12 125.0(6)
C42 C43 O12 115.1(6)
C43 C44 C45 119.7(6)
C43 C44 H44 120.1
C45 C44 H44 120.1
C40 C45 C44 119.5(5)
C40 C45 H45 120.3
C44 C45 H45 120.3
O12 C46 H46A 109.5
O12 C46 H46B 109.5
H46A C46 H46B 109.5
O12 C46 H46C 109.5
H46A C46 H46C 109.5
H46B C46 H46C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C6 1.332(5)
O1 C7 1.457(5)
O2 C6 1.206(6)
O3 C10 1.356(6)
O3 C9 1.433(6)
O4 C16 1.354(6)
O4 C17 1.417(6)
O5 C16 1.206(6)
O6 C20 1.370(6)
O6 C23 1.433(7)
O7 C29 1.338(6)
O7 C30 1.444(6)
O8 C29 1.195(5)
O9 C33 1.367(6)
O9 C32 1.428(6)
O10 C39 1.364(7)
O10 C40 1.395(6)
O11 C39 1.189(6)
O12 C46 1.340(11)
O12 C43 1.384(7)
C1 C5 1.418(6)
C1 C2 1.427(6)
C1 C6 1.476(6)
C2 C3 1.414(7)
C2 H2 0.93
C3 C4 1.424(7)
C3 H3 0.93
C4 C5 1.419(6)
C4 H4 0.93
C5 H5 0.93
C7 C8 1.504(7)
C7 H7A 0.97
C7 H7B 0.97
C8 C9 1.513(6)
C8 H8A 0.97
C8 H8B 0.97
C9 H9A 0.97
C9 H9B 0.97
C10 C15 1.379(7)
C10 C11 1.391(7)
C11 C12 1.358(7)
C11 H11 0.93
C12 C13 1.395(7)
C12 H12 0.93
C13 C14 1.362(7)
C13 C16 1.476(6)
C14 C15 1.393(7)
C14 H14 0.93
C15 H15 0.93
C17 C18 1.365(7)
C17 C22 1.368(7)
C18 C19 1.396(8)
C18 H18 0.93
C19 C20 1.367(8)
C19 H19 0.93
C20 C21 1.385(7)
C21 C22 1.373(7)
C21 H21 0.93
C22 H22 0.93
C23 H23A 0.96
C23 H23B 0.96
C23 H23C 0.96
C24 C25 1.437(6)
C24 C28 1.441(7)
C24 C29 1.477(6)
C25 C26 1.416(7)
C25 H25 0.93
C26 C27 1.412(7)
C26 H26 0.93
C27 C28 1.399(7)
C27 H27 0.93
C28 H28 0.93
C30 C31 1.483(7)
C30 H30A 0.97
C30 H30B 0.97
C31 C32 1.509(8)
C31 H31A 0.97
C31 H31B 0.97
C32 H32A 0.97
C32 H32B 0.97
C33 C34 1.375(8)
C33 C38 1.396(8)
C34 C35 1.378(8)
C34 H34 0.93
C35 C36 1.392(8)
C35 H35 0.93
C36 C37 1.369(7)
C36 C39 1.492(7)
C37 C38 1.382(7)
C37 H37 0.93
C38 H38 0.93
C40 C41 1.359(8)
C40 C45 1.371(7)
C41 C42 1.369(8)
C41 H41 0.93
C42 C43 1.373(8)
C42 H42 0.93
C43 C44 1.356(8)
C44 C45 1.404(8)
C44 H44 0.93
C45 H45 0.93
C46 H46A 0.96
C46 H46B 0.96
C46 H46C 0.96
Fe1 C1 2.035(5)
Fe1 C2 2.057(5)
Fe1 C3 2.061(5)
Fe1 C4 2.053(5)
Fe1 C5 2.040(5)
Fe1 C24 2.047(5)
Fe1 C25 2.053(4)
Fe1 C26 2.050(5)
Fe1 C27 2.055(5)
Fe1 C28 2.045(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 C1 C2 C3 0.0(6)
C6 C1 C2 C3 176.0(5)
C1 C2 C3 C4 0.1(6)
C2 C3 C4 C5 -0.3(6)
C2 C1 C5 C4 -0.2(5)
C6 C1 C5 C4 -176.0(5)
C3 C4 C5 C1 0.3(6)
C7 O1 C6 O2 0.2(7)
C7 O1 C6 C1 178.8(4)
C5 C1 C6 O2 172.5(5)
C2 C1 C6 O2 -2.6(8)
C5 C1 C6 O1 -6.1(7)
C2 C1 C6 O1 178.8(4)
C6 O1 C7 C8 78.0(5)
O1 C7 C8 C9 176.5(4)
C10 O3 C9 C8 176.5(5)
C7 C8 C9 O3 59.4(6)
C9 O3 C10 C15 -2.3(9)
C9 O3 C10 C11 178.0(5)
O3 C10 C11 C12 -179.7(6)
C15 C10 C11 C12 0.6(9)
C10 C11 C12 C13 -1.1(10)
C11 C12 C13 C14 0.6(8)
C11 C12 C13 C16 -177.8(6)
C12 C13 C14 C15 0.4(8)
C16 C13 C14 C15 178.7(5)
O3 C10 C15 C14 -179.3(5)
C11 C10 C15 C14 0.4(9)
C13 C14 C15 C10 -0.9(9)
C17 O4 C16 O5 4.2(8)
C17 O4 C16 C13 -174.7(4)
C14 C13 C16 O5 173.4(6)
C12 C13 C16 O5 -8.3(8)
C14 C13 C16 O4 -7.7(7)
C12 C13 C16 O4 170.7(5)
C16 O4 C17 C18 -113.0(5)
C16 O4 C17 C22 71.2(6)
C22 C17 C18 C19 -0.6(8)
O4 C17 C18 C19 -176.4(5)
C17 C18 C19 C20 -0.2(9)
C18 C19 C20 O6 -177.4(5)
C18 C19 C20 C21 0.7(8)
C23 O6 C20 C19 0.1(8)
C23 O6 C20 C21 -178.0(5)
C19 C20 C21 C22 -0.4(8)
O6 C20 C21 C22 177.9(5)
C18 C17 C22 C21 1.0(8)
O4 C17 C22 C21 176.6(5)
C20 C21 C22 C17 -0.4(8)
C28 C24 C25 C26 -1.0(5)
C29 C24 C25 C26 179.2(5)
C24 C25 C26 C27 0.7(5)
C25 C26 C27 C28 -0.2(6)
C26 C27 C28 C24 -0.4(6)
C25 C24 C28 C27 0.9(6)
C29 C24 C28 C27 -179.3(5)
C30 O7 C29 O8 -3.7(8)
C30 O7 C29 C24 177.3(4)
C25 C24 C29 O8 175.5(5)
C28 C24 C29 O8 -4.3(8)
C25 C24 C29 O7 -5.6(7)
C28 C24 C29 O7 174.6(5)
C29 O7 C30 C31 145.9(5)
O7 C30 C31 C32 178.1(5)
C33 O9 C32 C31 -178.9(5)
C30 C31 C32 O9 63.2(7)
C32 O9 C33 C34 173.7(5)
C32 O9 C33 C38 -6.6(8)
O9 C33 C34 C35 -179.4(5)
C38 C33 C34 C35 0.8(9)
C33 C34 C35 C36 0.7(9)
C34 C35 C36 C37 -2.6(8)
C34 C35 C36 C39 178.6(5)
C35 C36 C37 C38 3.0(8)
C39 C36 C37 C38 -178.3(5)
C36 C37 C38 C33 -1.5(9)
O9 C33 C38 C37 179.8(5)
C34 C33 C38 C37 -0.5(9)
C40 O10 C39 O11 0.1(8)
C40 O10 C39 C36 -179.3(4)
C37 C36 C39 O11 -177.0(6)
C35 C36 C39 O11 1.8(9)
C37 C36 C39 O10 2.4(7)
C35 C36 C39 O10 -178.9(5)
C39 O10 C40 C41 118.7(6)
C39 O10 C40 C45 -64.1(7)
C45 C40 C41 C42 -0.4(9)
O10 C40 C41 C42 176.9(5)
C40 C41 C42 C43 0.4(9)
C41 C42 C43 C44 -0.7(10)
C41 C42 C43 O12 178.7(6)
C46 O12 C43 C44 -2.7(11)
C46 O12 C43 C42 177.8(8)
C42 C43 C44 C45 1.1(10)
O12 C43 C44 C45 -178.3(6)
C41 C40 C45 C44 0.7(9)
O10 C40 C45 C44 -176.4(5)
C43 C44 C45 C40 -1.1(9)
C24 Fe1 C1 C6 1.8(4)
C8 C9 O3 C10 176.6(4)
C13 C16 O4 C17 -174.8(4)
O5 C16 O4 C17 4.1(7)
C1 Fe1 C24 C29 2.7(5)
O8 C29 O7 C30 -3.7(7)
C31 C32 O9 C33 -178.9(5)
C36 C39 O10 C40 -179.3(4)
O11 C39 O10 C40 0.2(8)