#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:17:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179406 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/03/4330341.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_4330341
loop_
_publ_author_name
'Yong-Fei Zeng'
'Xin Hu'
'Li Xue'
'Sui-Jun Liu'
'Tong-Liang Hu'
'Xian-He Bu'
_publ_section_title
;
 Fe20 Cluster Units Based Coordination Polymer from in Situ Ligand
 Conversion and Trapping of an Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9571
_journal_page_last               9573
_journal_paper_doi               10.1021/ic300963z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C190 H302 Fe20 N8 O76'
_chemical_formula_weight         5003.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.847(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.812(5)
_cell_length_b                   31.648(8)
_cell_length_c                   20.691(6)
_cell_measurement_reflns_used    25444
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.2
_cell_volume                     11103(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_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  0.1389
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83572
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         19550
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.1319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1615P)²+29.7507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3575
_reflns_number_gt                12875
_reflns_number_total             19550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300963z_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4330341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6436(6) 0.5304(4) 0.1236(6) 0.052(3) Uani 1 1 d . . .
H1A H 0.6644 0.5030 0.1413 0.063 Uiso 1 1 calc R . .
H1B H 0.6655 0.5513 0.1585 0.063 Uiso 1 1 calc R . .
C2 C 0.6486(6) 0.5038(4) 0.0104(5) 0.048(3) Uani 1 1 d . . .
H2A H 0.6739 0.5084 -0.0244 0.058 Uiso 1 1 calc R . .
H2B H 0.6688 0.4776 0.0336 0.058 Uiso 1 1 calc R . .
C3 C 0.6678(7) 0.5405(4) 0.0610(6) 0.058(3) Uani 1 1 d . . .
C4 C 0.7553(8) 0.5515(4) 0.0802(7) 0.069(4) Uani 1 1 d . . .
H4A H 0.7867 0.5289 0.1071 0.083 Uiso 1 1 calc R . .
H4B H 0.7710 0.5552 0.0396 0.083 Uiso 1 1 calc R . .
C5 C 0.3018(8) 0.7205(4) 0.0312(6) 0.064(3) Uani 1 1 d . . .
H5A H 0.2582 0.7381 0.0054 0.077 Uiso 1 1 calc R . .
H5B H 0.3484 0.7382 0.0469 0.077 Uiso 1 1 calc R . .
C6 C 0.3512(8) 0.6762(4) 0.1377(6) 0.065(3) Uani 1 1 d . . .
H6A H 0.3952 0.6951 0.1572 0.078 Uiso 1 1 calc R . .
H6B H 0.3353 0.6643 0.1747 0.078 Uiso 1 1 calc R . .
C7 C 0.2828(8) 0.7014(4) 0.0916(6) 0.058(3) Uani 1 1 d . . .
C8 C 0.2042(8) 0.6764(4) 0.0697(6) 0.060(3) Uani 1 1 d . . .
H8A H 0.1861 0.6727 0.0208 0.072 Uiso 1 1 calc R . .
H8B H 0.2112 0.6488 0.0909 0.072 Uiso 1 1 calc R . .
C9 C 0.1847(8) 0.7334(3) 0.1296(6) 0.054(3) Uani 1 1 d . . .
C10 C 0.0544(10) 0.6329(5) -0.2996(8) 0.083(4) Uani 1 1 d . . .
C11 C -0.0336(10) 0.6283(6) -0.3226(14) 0.162(14) Uani 1 1 d . . .
H11 H -0.039(17) 0.633(9) -0.278(13) 0.194 Uiso 1 1 calc . . .
C12 C -0.0859(16) 0.6633(7) -0.3557(17) 0.168(11) Uani 1 1 d . . .
H12A H -0.1400 0.6595 -0.3560 0.201 Uiso 1 1 calc R . .
H12B H -0.0663 0.6908 -0.3377 0.201 Uiso 1 1 calc R . .
C13 C -0.0736(19) 0.6539(11) -0.4226(15) 0.211(17) Uani 1 1 d . . .
H13A H -0.0212 0.6429 -0.4172 0.253 Uiso 1 1 calc R . .
H13B H -0.0829 0.6785 -0.4519 0.253 Uiso 1 1 calc R . .
C14 C -0.135(3) 0.6215(16) -0.4477(15) 0.51(5) Uani 1 1 d . . .
H14A H -0.1544 0.6194 -0.4968 0.610 Uiso 1 1 calc R . .
H14B H -0.1776 0.6232 -0.4281 0.610 Uiso 1 1 calc R . .
C15 C -0.062(2) 0.5831(11) -0.4087(17) 0.258(19) Uani 1 1 d . . .
H15A H -0.0761 0.5549 -0.4267 0.310 Uiso 1 1 calc R . .
H15B H -0.0100 0.5905 -0.4115 0.310 Uiso 1 1 calc R . .
C16 C -0.0683(18) 0.5887(8) -0.3310(14) 0.182(13) Uani 1 1 d . . .
H16A H -0.1224 0.5892 -0.3298 0.218 Uiso 1 1 calc R . .
H16B H -0.0378 0.5680 -0.2992 0.218 Uiso 1 1 calc R . .
C17 C 0.2347(8) 0.6307(4) -0.3595(6) 0.060(3) Uani 1 1 d . . .
C18 C 0.2506(10) 0.6233(4) -0.4268(6) 0.071(4) Uani 1 1 d . . .
H18 H 0.299(9) 0.606(4) -0.417(7) 0.085 Uiso 1 1 calc . . .
C19 C 0.2689(13) 0.6656(5) -0.4561(7) 0.109(7) Uani 1 1 d . . .
H19A H 0.3147 0.6785 -0.4241 0.131 Uiso 1 1 calc R . .
H19B H 0.2246 0.6846 -0.4627 0.131 Uiso 1 1 calc R . .
C20 C 0.2852(12) 0.6587(5) -0.5250(7) 0.104(6) Uani 1 1 d . . .
H20A H 0.2892 0.6859 -0.5453 0.125 Uiso 1 1 calc R . .
H20B H 0.3350 0.6441 -0.5171 0.125 Uiso 1 1 calc R . .
C21 C 0.2213(13) 0.6335(5) -0.5726(8) 0.111(6) Uani 1 1 d . . .
H21A H 0.1735 0.6504 -0.5862 0.134 Uiso 1 1 calc R . .
H21B H 0.2360 0.6274 -0.6130 0.134 Uiso 1 1 calc R . .
C22 C 0.2042(19) 0.5925(6) -0.5427(9) 0.182(14) Uani 1 1 d . . .
H22A H 0.2487 0.5736 -0.5363 0.218 Uiso 1 1 calc R . .
H22B H 0.1585 0.5792 -0.5743 0.218 Uiso 1 1 calc R . .
C23 C 0.1888(14) 0.5992(6) -0.4749(8) 0.127(8) Uani 1 1 d . . .
H23A H 0.1390 0.6138 -0.4828 0.152 Uiso 1 1 calc R . .
H23B H 0.1842 0.5718 -0.4552 0.152 Uiso 1 1 calc R . .
C24 C 0.1285(8) 0.7294(4) -0.1585(7) 0.062(3) Uani 1 1 d . . .
C25 C 0.0646(10) 0.7534(6) -0.1430(7) 0.084(5) Uani 1 1 d . . .
H25 H 0.061(9) 0.781(5) -0.165(8) 0.100 Uiso 1 1 calc . . .
C26 C -0.0091(14) 0.7321(9) -0.1717(14) 0.165(10) Uani 1 1 d . . .
H26A H -0.0052 0.7036 -0.1535 0.198 Uiso 1 1 calc R . .
H26B H -0.0200 0.7300 -0.2205 0.198 Uiso 1 1 calc R . .
C27 C -0.0794(17) 0.7559(12) -0.156(2) 0.26(2) Uani 1 1 d . . .
H27A H -0.0882 0.7835 -0.1773 0.308 Uiso 1 1 calc R . .
H27B H -0.1278 0.7396 -0.1710 0.308 Uiso 1 1 calc R . .
C28 C -0.048(3) 0.7600(17) -0.0735(17) 0.29(3) Uani 1 1 d . . .
H28A H -0.0916 0.7669 -0.0560 0.345 Uiso 1 1 calc R . .
H28B H -0.0240 0.7339 -0.0528 0.345 Uiso 1 1 calc R . .
C29 C 0.003(2) 0.7908(16) -0.062(2) 0.30(4) Uani 1 1 d . . .
H29A H 0.0133 0.8030 -0.0172 0.357 Uiso 1 1 calc R . .
H29B H -0.0112 0.8127 -0.0964 0.357 Uiso 1 1 calc R . .
C30 C 0.0771(12) 0.7606(7) -0.0686(11) 0.139(8) Uani 1 1 d . . .
H30A H 0.1272 0.7747 -0.0481 0.167 Uiso 1 1 calc R . .
H30B H 0.0775 0.7339 -0.0456 0.167 Uiso 1 1 calc R . .
C31 C 0.3308(7) 0.7374(4) -0.1810(6) 0.056(3) Uani 1 1 d . . .
C32 C 0.3941(7) 0.7711(4) -0.1688(6) 0.053(3) Uani 1 1 d . . .
H32 H 0.417(7) 0.770(3) -0.206(6) 0.064 Uiso 1 1 calc . . .
C33 C 0.3554(9) 0.8146(4) -0.1708(6) 0.067(4) Uani 1 1 d . . .
H33A H 0.3153 0.8183 -0.2143 0.081 Uiso 1 1 calc R . .
H33B H 0.3297 0.8159 -0.1357 0.081 Uiso 1 1 calc R . .
C34 C 0.4158(11) 0.8505(5) -0.1600(8) 0.093(5) Uani 1 1 d . . .
H34A H 0.4382 0.8509 -0.1973 0.112 Uiso 1 1 calc R . .
H34B H 0.3900 0.8774 -0.1592 0.112 Uiso 1 1 calc R . .
C35 C 0.4805(12) 0.8441(6) -0.0940(10) 0.116(7) Uani 1 1 d . . .
H35A H 0.5196 0.8662 -0.0886 0.139 Uiso 1 1 calc R . .
H35B H 0.4584 0.8463 -0.0566 0.139 Uiso 1 1 calc R . .
C36 C 0.5203(10) 0.8012(6) -0.0911(11) 0.121(7) Uani 1 1 d . . .
H36A H 0.5597 0.7979 -0.0471 0.145 Uiso 1 1 calc R . .
H36B H 0.5471 0.8002 -0.1254 0.145 Uiso 1 1 calc R . .
C37 C 0.4609(9) 0.7643(5) -0.1027(8) 0.093(5) Uani 1 1 d . . .
H37A H 0.4876 0.7379 -0.1050 0.112 Uiso 1 1 calc R . .
H37B H 0.4394 0.7627 -0.0650 0.112 Uiso 1 1 calc R . .
C38 C 0.1799(8) 0.5886(4) -0.0948(6) 0.065(3) Uani 1 1 d . . .
C39 C 0.1394(15) 0.5590(6) -0.0580(9) 0.131(10) Uani 1 1 d . A .
H39 H 0.173(14) 0.534(7) -0.049(12) 0.157 Uiso 1 1 calc . . .
C40 C 0.064(2) 0.5434(11) -0.1081(14) 0.21(2) Uani 1 1 d . . .
H40A H 0.0681 0.5489 -0.1531 0.257 Uiso 1 1 calc R . .
H40B H 0.0631 0.5130 -0.1030 0.257 Uiso 1 1 calc R . .
C41 C 0.006(3) 0.556(2) -0.107(2) 0.47(6) Uani 1 1 d . A .
H41A H -0.0332 0.5352 -0.1303 0.568 Uiso 1 1 calc R . .
H41B H -0.0041 0.5812 -0.1345 0.568 Uiso 1 1 calc R . .
C42 C -0.0105(15) 0.5669(13) -0.0388(15) 0.227(17) Uani 1 1 d . . .
C43 C 0.069(3) 0.6026(13) -0.009(2) 0.117(13) Uani 0.546(15) 1 d PU A 1
C44 C 0.1382(19) 0.5719(8) 0.0106(10) 0.164(13) Uani 1 1 d . . .
C45 C 0.4473(8) 0.6323(4) -0.2541(6) 0.060(3) Uani 1 1 d . A .
C46 C 0.4955(14) 0.6619(6) -0.2840(9) 0.118(7) Uani 1 1 d . . .
C47 C 0.4695(17) 0.7009(9) -0.2921(14) 0.078(6) Uani 0.546(15) 1 d PU A 1
C48 C 0.5420(17) 0.7337(6) -0.3017(16) 0.162(11) Uani 1 1 d . . .
C49 C 0.547(2) 0.7154(9) -0.3698(18) 0.212(18) Uani 1 1 d . A .
H49A H 0.4966 0.7206 -0.4041 0.254 Uiso 1 1 calc R . .
H49B H 0.5866 0.7311 -0.3828 0.254 Uiso 1 1 calc R . .
C50 C 0.563(2) 0.6755(10) -0.3711(13) 0.199(16) Uani 1 1 d . . .
H50A H 0.6162 0.6706 -0.3421 0.239 Uiso 1 1 calc R A .
H50B H 0.5605 0.6678 -0.4170 0.239 Uiso 1 1 calc R . .
C51 C 0.5065(13) 0.6469(7) -0.3478(9) 0.126(8) Uani 1 1 d . A .
H51A H 0.4558 0.6461 -0.3829 0.152 Uiso 1 1 calc R . .
H51B H 0.5276 0.6184 -0.3414 0.152 Uiso 1 1 calc R . .
C52 C 0.5272(16) 0.6755(6) 0.0100(17) 0.147(14) Uani 1 1 d . . .
C53 C 0.6081(17) 0.7016(7) 0.0078(11) 0.130(9) Uani 1 1 d . . .
H53 H 0.595(13) 0.732(7) 0.010(10) 0.157 Uiso 1 1 calc . . .
C54 C 0.6710(13) 0.6926(7) 0.0730(11) 0.128(7) Uani 1 1 d . . .
H54A H 0.6912 0.6643 0.0715 0.154 Uiso 1 1 calc R . .
H54B H 0.6484 0.6937 0.1101 0.154 Uiso 1 1 calc R . .
C55 C 0.7392(15) 0.7245(8) 0.0862(12) 0.144(8) Uani 1 1 d . . .
H55A H 0.7193 0.7526 0.0901 0.172 Uiso 1 1 calc R . .
H55B H 0.7785 0.7177 0.1290 0.172 Uiso 1 1 calc R . .
C56 C 0.7767(12) 0.7244(8) 0.0318(15) 0.157(11) Uani 1 1 d . . .
H56A H 0.8159 0.7467 0.0402 0.188 Uiso 1 1 calc R . .
H56B H 0.8035 0.6977 0.0322 0.188 Uiso 1 1 calc R . .
C57 C 0.7168(15) 0.7310(8) -0.0372(14) 0.161(10) Uani 1 1 d . . .
H57A H 0.6956 0.7594 -0.0397 0.193 Uiso 1 1 calc R . .
H57B H 0.7429 0.7284 -0.0719 0.193 Uiso 1 1 calc R . .
C58 C 0.6482(14) 0.6990(8) -0.0521(13) 0.143(8) Uani 1 1 d . . .
H58A H 0.6679 0.6706 -0.0545 0.172 Uiso 1 1 calc R . .
H58B H 0.6094 0.7054 -0.0953 0.172 Uiso 1 1 calc R . .
C59 C 0.3300(7) 0.5648(4) 0.2335(6) 0.056(3) Uani 1 1 d . . .
C60 C 0.2522(9) 0.5638(5) 0.2504(7) 0.072(4) Uani 1 1 d . . .
H60 H 0.265(8) 0.570(4) 0.299(7) 0.086 Uiso 1 1 calc . . .
C61 C 0.1932(8) 0.5959(5) 0.2135(7) 0.074(4) Uani 1 1 d . . .
H61A H 0.1830 0.5924 0.1650 0.088 Uiso 1 1 calc R . .
H61B H 0.2147 0.6240 0.2257 0.088 Uiso 1 1 calc R . .
C62 C 0.1143(10) 0.5915(7) 0.2310(8) 0.105(6) Uani 1 1 d . . .
H62A H 0.0760 0.6114 0.2038 0.127 Uiso 1 1 calc R . .
H62B H 0.1234 0.5984 0.2784 0.127 Uiso 1 1 calc R . .
C63 C 0.0810(11) 0.5463(7) 0.2172(12) 0.123(7) Uani 1 1 d . . .
H63A H 0.0330 0.5440 0.2298 0.148 Uiso 1 1 calc R . .
H63B H 0.0686 0.5398 0.1693 0.148 Uiso 1 1 calc R . .
C64 C 0.1417(13) 0.5161(6) 0.2583(13) 0.138(8) Uani 1 1 d . . .
H64A H 0.1215 0.4874 0.2498 0.166 Uiso 1 1 calc R . .
H64B H 0.1520 0.5220 0.3062 0.166 Uiso 1 1 calc R . .
C65 C 0.2189(11) 0.5195(5) 0.2403(11) 0.112(6) Uani 1 1 d . . .
H65A H 0.2573 0.5001 0.2685 0.135 Uiso 1 1 calc R . .
H65B H 0.2093 0.5112 0.1933 0.135 Uiso 1 1 calc R . .
C66 C 0.5633(8) 0.5909(4) 0.2518(6) 0.060(3) Uani 1 1 d . . .
C67 C 0.6426(12) 0.6131(6) 0.2795(9) 0.104(6) Uani 1 1 d . . .
H67 H 0.682(11) 0.591(6) 0.284(9) 0.124 Uiso 1 1 calc . . .
C68 C 0.6589(11) 0.6440(5) 0.2340(9) 0.102(5) Uani 1 1 d . . .
H68A H 0.6148 0.6635 0.2197 0.123 Uiso 1 1 calc R . .
H68B H 0.6631 0.6296 0.1939 0.123 Uiso 1 1 calc R . .
C69 C 0.7365(13) 0.6700(8) 0.2664(14) 0.152(10) Uani 1 1 d . . .
H69A H 0.7818 0.6522 0.2695 0.183 Uiso 1 1 calc R . .
H69B H 0.7381 0.6938 0.2374 0.183 Uiso 1 1 calc R . .
C70 C 0.7409(17) 0.6859(9) 0.3367(15) 0.196(14) Uani 1 1 d . . .
H70A H 0.6996 0.7066 0.3327 0.235 Uiso 1 1 calc R . .
H70B H 0.7912 0.6998 0.3566 0.235 Uiso 1 1 calc R . .
C71 C 0.7319(11) 0.6503(7) 0.3832(10) 0.127(7) Uani 1 1 d . . .
H71A H 0.7318 0.6617 0.4266 0.153 Uiso 1 1 calc R . .
H71B H 0.7757 0.6308 0.3909 0.153 Uiso 1 1 calc R . .
C72 C 0.6524(12) 0.6266(7) 0.3488(8) 0.123(7) Uani 1 1 d . . .
H72A H 0.6496 0.6020 0.3759 0.147 Uiso 1 1 calc R . .
H72B H 0.6090 0.6451 0.3488 0.147 Uiso 1 1 calc R . .
C73 C 0.3744(7) 0.4368(3) 0.1749(6) 0.054(3) Uani 1 1 d . . .
C74 C 0.3202(11) 0.4003(5) 0.1693(8) 0.081(4) Uani 1 1 d . . .
H74 H 0.346(9) 0.374(5) 0.164(7) 0.097 Uiso 1 1 calc . . .
C75 C 0.2912(12) 0.3985(6) 0.2325(10) 0.116(7) Uani 1 1 d . . .
H75A H 0.2655 0.4249 0.2368 0.139 Uiso 1 1 calc R . .
H75B H 0.3359 0.3948 0.2729 0.139 Uiso 1 1 calc R . .
C76 C 0.2325(19) 0.3613(8) 0.2261(15) 0.170(12) Uani 1 1 d . . .
H76A H 0.2595 0.3346 0.2265 0.204 Uiso 1 1 calc R . .
H76B H 0.2115 0.3616 0.2642 0.204 Uiso 1 1 calc R . .
C77 C 0.1692(16) 0.3655(10) 0.1636(11) 0.169(12) Uani 1 1 d . . .
H77A H 0.1291 0.3446 0.1628 0.202 Uiso 1 1 calc R . .
H77B H 0.1455 0.3932 0.1624 0.202 Uiso 1 1 calc R . .
C78 C 0.1931(17) 0.3605(12) 0.1044(13) 0.222(17) Uani 1 1 d . . .
H78A H 0.1487 0.3605 0.0631 0.266 Uiso 1 1 calc R . .
H78B H 0.2246 0.3353 0.1063 0.266 Uiso 1 1 calc R . .
C79 C 0.2479(16) 0.4059(8) 0.1136(14) 0.166(10) Uani 1 1 d . . .
H79A H 0.2603 0.4118 0.0720 0.200 Uiso 1 1 calc R . .
H79B H 0.2182 0.4296 0.1229 0.200 Uiso 1 1 calc R . .
C80 C 0.5836(8) 0.4845(4) 0.3853(6) 0.058(3) Uani 1 1 d . . .
C81 C 0.6034(8) 0.5023(5) 0.4566(7) 0.072(4) Uani 1 1 d . . .
H81 H 0.593(8) 0.480(4) 0.486(7) 0.087 Uiso 1 1 calc . . .
C82 C 0.5568(10) 0.5405(5) 0.4617(7) 0.084(4) Uani 1 1 d . . .
H82A H 0.5011 0.5336 0.4457 0.101 Uiso 1 1 calc R . .
H82B H 0.5666 0.5625 0.4326 0.101 Uiso 1 1 calc R . .
C83 C 0.5787(13) 0.5574(5) 0.5368(8) 0.104(6) Uani 1 1 d . . .
H83A H 0.5472 0.5822 0.5384 0.125 Uiso 1 1 calc R . .
H83B H 0.5673 0.5359 0.5659 0.125 Uiso 1 1 calc R . .
C84 C 0.6633(12) 0.5685(7) 0.5614(10) 0.120(7) Uani 1 1 d . . .
H84A H 0.6763 0.5803 0.6067 0.144 Uiso 1 1 calc R . .
H84B H 0.6750 0.5895 0.5317 0.144 Uiso 1 1 calc R . .
C85 C 0.7128(13) 0.5285(7) 0.5623(9) 0.135(8) Uani 1 1 d . . .
H85A H 0.6987 0.5064 0.5890 0.162 Uiso 1 1 calc R . .
H85B H 0.7686 0.5346 0.5814 0.162 Uiso 1 1 calc R . .
C86 C 0.6921(12) 0.5143(7) 0.4834(8) 0.116(7) Uani 1 1 d . . .
H86A H 0.7031 0.5373 0.4568 0.139 Uiso 1 1 calc R . .
H86B H 0.7243 0.4903 0.4796 0.139 Uiso 1 1 calc R . .
C87 C 0.7880(8) 0.4963(4) 0.2861(6) 0.056(3) Uani 1 1 d . A .
C88 C 0.8406(9) 0.5343(5) 0.3175(9) 0.087(5) Uani 1 1 d . . .
C89 C 0.9033(18) 0.5440(8) 0.2892(13) 0.219(18) Uani 1 1 d . A .
H89A H 0.8807 0.5517 0.2419 0.263 Uiso 1 1 calc R . .
H89B H 0.9356 0.5190 0.2914 0.263 Uiso 1 1 calc R . .
C90 C 0.958(2) 0.5819(10) 0.329(2) 0.25(2) Uani 1 1 d . . .
H90A H 0.9303 0.6088 0.3208 0.305 Uiso 1 1 calc R A .
H90B H 1.0068 0.5839 0.3186 0.305 Uiso 1 1 calc R . .
C91 C 0.972(3) 0.5646(13) 0.412(2) 0.39(5) Uani 1 1 d . A .
H91A H 1.0267 0.5690 0.4396 0.464 Uiso 1 1 calc R . .
H91B H 0.9381 0.5796 0.4328 0.464 Uiso 1 1 calc R . .
C92 C 0.954(4) 0.5212(16) 0.406(2) 0.31(3) Uani 1 1 d . . .
C93 C 0.843(2) 0.5415(11) 0.3809(18) 0.104(8) Uani 0.546(15) 1 d PU A 1
C94 C 0.9439(13) 0.6698(8) 0.1328(17) 0.165(11) Uani 1 1 d . . .
C95 C 0.9834(17) 0.7101(8) 0.137(2) 0.26(2) Uani 1 1 d . A .
H95A H 0.9477 0.7324 0.1392 0.391 Uiso 1 1 calc R . .
H95B H 0.9998 0.7140 0.0970 0.391 Uiso 1 1 calc R . .
H95C H 1.0287 0.7108 0.1764 0.391 Uiso 1 1 calc R . .
C43' C 0.075(3) 0.5459(16) 0.029(3) 0.144(18) Uani 0.454(15) 1 d PU A 2
C47' C 0.523(2) 0.7026(10) -0.2414(17) 0.080(7) Uani 0.454(15) 1 d PU A 2
C93' C 0.885(3) 0.5138(15) 0.414(2) 0.102(9) Uani 0.454(15) 1 d PU A 2
Fe1 Fe 0.18900(10) 0.69398(5) -0.26840(8) 0.0486(4) Uani 1 1 d . . .
Fe2 Fe 0.21570(10) 0.59252(5) -0.22874(8) 0.0492(4) Uani 1 1 d . . .
Fe3 Fe 0.26352(10) 0.66962(5) -0.10816(8) 0.0488(4) Uani 1 1 d . . .
Fe4 Fe 0.40596(11) 0.60446(5) -0.13227(8) 0.0525(4) Uani 1 1 d . A .
Fe5 Fe 0.39998(10) 0.64521(5) 0.01636(8) 0.0501(4) Uani 1 1 d . . .
Fe6 Fe 0.49889(10) 0.55210(5) 0.01513(7) 0.0461(4) Uani 1 1 d . . .
Fe7 Fe 0.41876(10) 0.58522(5) 0.13678(8) 0.0522(4) Uani 1 1 d . . .
Fe8 Fe 0.49155(9) 0.48440(5) 0.12316(7) 0.0461(4) Uani 1 1 d . . .
Fe9 Fe 0.47034(10) 0.50908(5) 0.24911(8) 0.0516(4) Uani 1 1 d . . .
Fe10 Fe 0.63801(10) 0.45023(5) 0.27111(8) 0.0474(4) Uani 1 1 d . . .
N1 N 0.6165(5) 0.5754(3) 0.0284(5) 0.050(2) Uani 1 1 d . . .
H1C H 0.6231 0.5819 -0.0118 0.060 Uiso 1 1 calc R . .
H1D H 0.6263 0.5986 0.0550 0.060 Uiso 1 1 calc R . .
N2 N 0.2604(6) 0.7359(3) 0.1319(5) 0.053(2) Uani 1 1 d . . .
N3 N 0.9059(19) 0.6230(10) 0.0894(17) 0.124(9) Uani 0.546(15) 1 d PU A 1
N3' N 0.909(3) 0.6434(14) 0.136(2) 0.128(10) Uani 0.454(15) 1 d PU A 2
O1 O 0.2267(4) 0.6523(2) -0.2018(3) 0.0480(17) Uani 1 1 d . . .
O2 O 0.3260(5) 0.5781(2) -0.2024(4) 0.0518(18) Uani 1 1 d . . .
O3 O 0.3567(4) 0.6341(2) -0.0797(3) 0.0460(17) Uani 1 1 d . . .
O4 O 0.4616(4) 0.5601(2) -0.0814(3) 0.0421(16) Uani 1 1 d . . .
O5 O 0.4363(5) 0.5889(2) 0.0488(3) 0.0507(19) Uani 1 1 d . . .
O6 O 0.4325(4) 0.5277(2) 0.1544(3) 0.0478(17) Uani 1 1 d . . .
O7 O 0.5461(4) 0.4751(2) 0.2180(3) 0.0474(17) Uani 1 1 d . . .
O8 O 0.5616(4) 0.5301(2) 0.1075(3) 0.0458(17) Uani 1 1 d . . .
O9 O 0.5648(4) 0.5006(2) -0.0204(3) 0.0429(16) Uani 1 1 d . . .
O10 O 0.7669(6) 0.5892(3) 0.1179(6) 0.097(3) Uani 1 1 d . . .
O11 O 0.3151(5) 0.6876(2) -0.0105(4) 0.0541(19) Uani 1 1 d . . .
O12 O 0.3759(5) 0.6434(2) 0.1034(4) 0.061(2) Uani 1 1 d . . .
O13 O 0.1483(5) 0.7006(2) 0.0910(4) 0.059(2) Uani 1 1 d . . .
O14 O 0.1483(5) 0.7564(2) 0.1569(4) 0.0547(19) Uani 1 1 d . . .
O15 O 0.0837(5) 0.6683(3) -0.3120(4) 0.075(3) Uani 1 1 d . . .
O16 O 0.0962(5) 0.6027(2) -0.2679(4) 0.062(2) Uani 1 1 d . . .
O17 O 0.2315(6) 0.6686(3) -0.3400(4) 0.064(2) Uani 1 1 d . . .
O18 O 0.2274(5) 0.5990(2) -0.3250(4) 0.059(2) Uani 1 1 d . . .
O19 O 0.1347(6) 0.7319(2) -0.2175(4) 0.068(2) Uani 1 1 d . . .
O20 O 0.1723(5) 0.7086(3) -0.1093(4) 0.069(2) Uani 1 1 d . . .
O21 O 0.2897(5) 0.7284(3) -0.2410(4) 0.063(2) Uani 1 1 d . . .
O22 O 0.3224(5) 0.7204(2) -0.1286(4) 0.063(2) Uani 1 1 d . . .
O23 O 0.2010(5) 0.5721(2) -0.1420(4) 0.059(2) Uani 1 1 d . . .
O24 O 0.1966(5) 0.6259(3) -0.0744(4) 0.066(2) Uani 1 1 d . . .
O25 O 0.4562(5) 0.6365(2) -0.1895(4) 0.057(2) Uani 1 1 d . . .
O26 O 0.4079(5) 0.6052(2) -0.2920(4) 0.0527(19) Uani 1 1 d . . .
O27 O 0.5028(8) 0.6802(4) 0.0359(6) 0.054(3) Uani 1 1 d . . .
O28 O 0.5250(8) 0.6463(4) -0.0496(8) 0.125(4) Uani 1 1 d . . .
O29 O 0.3323(5) 0.5860(3) 0.1821(4) 0.062(2) Uani 1 1 d . . .
O30 O 0.3874(5) 0.5435(2) 0.2719(4) 0.056(2) Uani 1 1 d . . .
O31 O 0.5114(5) 0.6085(3) 0.2022(4) 0.065(2) Uani 1 1 d . . .
O32 O 0.5535(5) 0.5573(3) 0.2787(4) 0.059(2) Uani 1 1 d . . .
O33 O 0.4011(5) 0.4424(2) 0.1231(4) 0.057(2) Uani 1 1 d . . .
O34 O 0.3934(5) 0.4590(3) 0.2262(4) 0.058(2) Uani 1 1 d . . .
O35 O 0.5120(5) 0.4903(3) 0.3457(4) 0.060(2) Uani 1 1 d . . .
O36 O 0.6347(5) 0.4666(2) 0.3650(4) 0.0554(19) Uani 1 1 d . . .
O37 O 0.7192(5) 0.4948(2) 0.2897(4) 0.0544(19) Uani 1 1 d . . .
O38 O 0.8207(5) 0.4675(2) 0.2613(4) 0.058(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
O8 C1 C3 110.4(9) . .
O9 C2 C3 109.8(9) . .
N1 C3 C4 113.1(10) . .
N1 C3 C2 106.4(9) . .
C4 C3 C2 110.3(10) . .
N1 C3 C1 104.6(9) . .
C4 C3 C1 111.1(10) . .
C2 C3 C1 111.2(10) . .
O10 C4 C3 107.6(11) . .
O11 C5 C7 109.2(10) . .
O12 C6 C7 112.6(10) . .
N2 C7 C6 109.3(9) . .
N2 C7 C5 109.3(9) . .
C6 C7 C5 112.8(11) . .
N2 C7 C8 99.4(10) . .
C6 C7 C8 113.2(10) . .
C5 C7 C8 111.8(10) . .
O13 C8 C7 106.8(9) . .
O14 C9 N2 128.4(10) . .
O14 C9 O13 120.3(11) . .
N2 C9 O13 111.3(10) . .
O16 C10 O15 123.2(14) . .
O16 C10 C11 118.9(13) . .
O15 C10 C11 117.9(13) . .
C16 C11 C12 115(2) . .
C16 C11 C10 120.8(19) . .
C12 C11 C10 121.7(17) . .
C13 C12 C11 92(2) . .
C12 C13 C14 99(3) . .
C13 C14 C15 88(3) . .
C16 C15 C14 96(2) . .
C11 C16 C15 93(2) . .
O18 C17 O17 123.3(11) . .
O18 C17 C18 118.4(11) . .
O17 C17 C18 118.3(11) . .
C23 C18 C19 113.2(13) . .
C23 C18 C17 113.2(14) . .
C19 C18 C17 110.3(10) . .
C18 C19 C20 111.1(12) . .
C21 C20 C19 111.3(15) . .
C22 C21 C20 113.5(15) . .
C21 C22 C23 112.0(16) . .
C18 C23 C22 113.0(17) . .
O19 C24 O20 126.7(12) . .
O19 C24 C25 118.5(12) . .
O20 C24 C25 114.8(12) . .
C26 C25 C24 109.7(15) . .
C26 C25 C30 108.9(19) . .
C24 C25 C30 114.6(13) . .
C25 C26 C27 112(2) . .
C28 C27 C26 103(3) . .
C29 C28 C27 104(4) . .
C28 C29 C30 95(3) . .
C25 C30 C29 107(2) . .
O22 C31 O21 124.3(11) . .
O22 C31 C32 115.8(11) . .
O21 C31 C32 119.9(11) . .
C31 C32 C37 112.7(10) . .
C31 C32 C33 108.8(10) . .
C37 C32 C33 111.7(11) . .
C34 C33 C32 111.8(13) . .
C35 C34 C33 109.8(13) . .
C36 C35 C34 111.9(14) . .
C35 C36 C37 112.2(15) . .
C32 C37 C36 110.0(12) . .
O24 C38 O23 123.4(12) . .
O24 C38 C39 120.7(13) . .
O23 C38 C39 115.7(12) . .
C44 C39 C40 119(2) . .
C44 C39 C38 117.2(13) . .
C40 C39 C38 108.4(17) . .
C41 C40 C39 121(4) . .
C40 C41 C42 122(4) . .
C41 C42 C43' 105(3) . .
C41 C42 C43 96(3) . .
C43' C42 C43 65(2) . .
C44 C43 C42 100(3) . .
C39 C44 C43 100(2) . .
C39 C44 C43' 108(2) . .
C43 C44 C43' 79(3) . .
O26 C45 O25 126.4(11) . .
O26 C45 C46 116.9(11) . .
O25 C45 C46 116.6(12) . .
C47 C46 C51 109(2) . .
C47 C46 C45 114(2) . .
C51 C46 C45 114.4(13) . .
C47 C46 C47' 47.9(16) . .
C51 C46 C47' 132.1(18) . .
C45 C46 C47' 113.5(17) . .
C46 C47 C48 110(2) . .
C49 C48 C47' 122.0(18) . .
C49 C48 C47 98(2) . .
C47' C48 C47 40.5(14) . .
C50 C49 C48 117(2) . .
C49 C50 C51 114(3) . .
C46 C51 C50 111.8(16) . .
O27 C52 O28 140(3) . .
O27 C52 C53 125(3) . .
O28 C52 C53 95(2) . .
O27 C52 Fe5 49(2) . .
O28 C52 Fe5 90.7(10) . .
C53 C52 Fe5 172.9(18) . .
C54 C53 C58 107(2) . .
C54 C53 C52 107.0(19) . .
C58 C53 C52 126(2) . .
C53 C54 C55 112(2) . .
C56 C55 C54 112(2) . .
C57 C56 C55 112(2) . .
C58 C57 C56 112.6(19) . .
C57 C58 C53 109(2) . .
O29 C59 O30 125.0(11) . .
O29 C59 C60 117.9(10) . .
O30 C59 C60 117.1(11) . .
C61 C60 C65 112.1(14) . .
C61 C60 C59 114.5(11) . .
C65 C60 C59 109.4(12) . .
C60 C61 C62 111.3(13) . .
C61 C62 C63 111.3(15) . .
C64 C63 C62 108.6(17) . .
C63 C64 C65 111.2(17) . .
C60 C65 C64 112.0(15) . .
O32 C66 O31 124.6(12) . .
O32 C66 C67 118.0(12) . .
O31 C66 C67 117.4(13) . .
C72 C67 C68 117.1(17) . .
C72 C67 C66 108.9(16) . .
C68 C67 C66 114.4(14) . .
C67 C68 C69 113.6(16) . .
C70 C69 C68 111.3(19) . .
C69 C70 C71 112(2) . .
C70 C71 C72 108.9(16) . .
C67 C72 C71 113.9(16) . .
O34 C73 O33 123.8(11) . .
O34 C73 C74 120.6(12) . .
O33 C73 C74 115.5(11) . .
C79 C74 C73 111.3(16) . .
C79 C74 C75 103.4(18) . .
C73 C74 C75 110.0(12) . .
C74 C75 C76 110.3(16) . .
C77 C76 C75 109(2) . .
C78 C77 C76 114(3) . .
C77 C78 C79 97(2) . .
C74 C79 C78 109(2) . .
O36 C80 O35 121.8(10) . .
O36 C80 C81 121.2(11) . .
O35 C80 C81 117.0(10) . .
C82 C81 C80 113.6(11) . .
C82 C81 C86 107.7(15) . .
C80 C81 C86 110.3(12) . .
C81 C82 C83 111.8(13) . .
C84 C83 C82 109.7(15) . .
C83 C84 C85 109.3(18) . .
C84 C85 C86 105.2(16) . .
C81 C86 C85 108.7(15) . .
O37 C87 O38 125.0(11) . .
O37 C87 C88 119.0(11) . .
O38 C87 C88 115.9(12) . .
C93 C88 C89 125(2) . .
C93 C88 C87 113(2) . .
C89 C88 C87 116.0(13) . .
C93 C88 C93' 35(2) . .
C89 C88 C93' 111(2) . .
C87 C88 C93' 99.8(16) . .
C88 C89 C90 111.5(17) . .
C89 C90 C91 99(2) . .
C92 C91 C90 105(3) . .
C91 C92 C93' 111(5) . .
C91 C92 C93 84(3) . .
C93' C92 C93 37(3) . .
C88 C93 C92 87(2) . .
N3' C94 C95 169(4) . .
N3' C94 N3 39(3) . .
C95 C94 N3 151(3) . .
C44 C43' C42 97(3) . .
C46 C47' C48 99(2) . .
C92 C93' C88 85(3) . .
O1 Fe1 O15 97.0(3) . .
O1 Fe1 O21 94.9(3) . .
O15 Fe1 O21 168.0(3) . .
O1 Fe1 O19 98.9(3) . .
O15 Fe1 O19 86.8(4) . .
O21 Fe1 O19 93.4(4) . .
O1 Fe1 O17 97.4(3) . .
O15 Fe1 O17 91.1(4) . .
O21 Fe1 O17 85.4(4) . .
O19 Fe1 O17 163.7(3) . .
O1 Fe1 O14 178.0(3) . 4_575
O15 Fe1 O14 84.8(3) . 4_575
O21 Fe1 O14 83.3(3) . 4_575
O19 Fe1 O14 80.4(3) . 4_575
O17 Fe1 O14 83.3(3) . 4_575
O2 Fe2 O1 98.2(3) . .
O2 Fe2 O23 94.2(3) . .
O1 Fe2 O23 94.9(3) . .
O2 Fe2 O38 93.8(3) . 3_665
O1 Fe2 O38 168.0(3) . 3_665
O23 Fe2 O38 83.2(3) . 3_665
O2 Fe2 O16 172.3(3) . .
O1 Fe2 O16 87.9(3) . .
O23 Fe2 O16 90.0(4) . .
O38 Fe2 O16 80.3(3) 3_665 .
O2 Fe2 O18 84.3(3) . .
O1 Fe2 O18 98.4(3) . .
O23 Fe2 O18 166.7(3) . .
O38 Fe2 O18 83.7(3) 3_665 .
O16 Fe2 O18 90.2(4) . .
O1 Fe3 O3 97.9(3) . .
O1 Fe3 O11 173.3(3) . .
O3 Fe3 O11 77.1(3) . .
O1 Fe3 O20 97.8(3) . .
O3 Fe3 O20 163.8(3) . .
O11 Fe3 O20 87.6(3) . .
O1 Fe3 O22 93.1(3) . .
O3 Fe3 O22 94.2(3) . .
O11 Fe3 O22 83.1(3) . .
O20 Fe3 O22 88.8(4) . .
O1 Fe3 O24 95.5(3) . .
O3 Fe3 O24 92.1(3) . .
O11 Fe3 O24 89.1(3) . .
O20 Fe3 O24 82.5(4) . .
O22 Fe3 O24 168.6(3) . .
O3 Fe4 O4 108.6(3) . .
O3 Fe4 O2 107.1(3) . .
O4 Fe4 O2 104.4(3) . .
O3 Fe4 O25 118.5(3) . .
O4 Fe4 O25 118.1(3) . .
O2 Fe4 O25 98.0(3) . .
O3 Fe5 O5 100.0(3) . .
O3 Fe5 O11 78.7(3) . .
O5 Fe5 O11 150.2(3) . .
O3 Fe5 O12 143.4(4) . .
O5 Fe5 O12 78.5(3) . .
O11 Fe5 O12 85.1(3) . .
O3 Fe5 O27 110.4(4) . .
O5 Fe5 O27 104.0(5) . .
O11 Fe5 O27 104.3(4) . .
O12 Fe5 O27 105.3(4) . .
O3 Fe5 C52 95.6(8) . .
O5 Fe5 C52 99.1(6) . .
O11 Fe5 C52 110.7(6) . .
O12 Fe5 C52 120.8(8) . .
O27 Fe5 C52 17.1(8) . .
O5 Fe6 O4 104.3(3) . .
O5 Fe6 O8 94.7(3) . .
O4 Fe6 O8 161.0(3) . .
O5 Fe6 O9 94.8(3) . 3_665
O4 Fe6 O9 98.2(3) . 3_665
O8 Fe6 O9 79.8(3) . 3_665
O5 Fe6 N1 113.7(4) . .
O4 Fe6 N1 95.8(3) . .
O8 Fe6 N1 76.3(3) . .
O9 Fe6 N1 143.9(3) 3_665 .
O5 Fe6 O9 172.0(3) . .
O4 Fe6 O9 78.7(3) . .
O8 Fe6 O9 82.4(3) . .
O9 Fe6 O9 77.3(3) 3_665 .
N1 Fe6 O9 73.0(3) . .
O6 Fe7 O31 101.7(3) . .
O6 Fe7 O5 101.2(3) . .
O31 Fe7 O5 106.6(4) . .
O6 Fe7 O29 89.7(3) . .
O31 Fe7 O29 106.1(4) . .
O5 Fe7 O29 142.5(3) . .
O6 Fe7 O12 165.5(4) . .
O31 Fe7 O12 92.6(4) . .
O5 Fe7 O12 77.2(3) . .
O29 Fe7 O12 83.5(3) . .
O7 Fe8 O6 85.7(3) . .
O7 Fe8 O4 100.9(3) . 3_665
O6 Fe8 O4 172.4(3) . 3_665
O7 Fe8 O8 97.4(3) . .
O6 Fe8 O8 88.4(3) . .
O4 Fe8 O8 94.4(3) 3_665 .
O7 Fe8 O33 93.0(3) . .
O6 Fe8 O33 87.3(3) . .
O4 Fe8 O33 88.6(3) 3_665 .
O8 Fe8 O33 168.4(3) . .
O7 Fe8 O9 175.6(3) . 3_665
O6 Fe8 O9 92.2(3) . 3_665
O4 Fe8 O9 81.5(3) 3_665 3_665
O8 Fe8 O9 78.6(3) . 3_665
O33 Fe8 O9 90.8(3) . 3_665
O6 Fe9 O7 84.1(3) . .
O6 Fe9 O35 178.4(3) . .
O7 Fe9 O35 94.7(3) . .
O6 Fe9 O30 91.1(3) . .
O7 Fe9 O30 174.8(3) . .
O35 Fe9 O30 90.1(3) . .
O6 Fe9 O34 90.1(3) . .
O7 Fe9 O34 88.8(3) . .
O35 Fe9 O34 91.0(3) . .
O30 Fe9 O34 89.2(3) . .
O6 Fe9 O32 94.0(3) . .
O7 Fe9 O32 89.9(3) . .
O35 Fe9 O32 84.9(3) . .
O30 Fe9 O32 92.4(3) . .
O34 Fe9 O32 175.6(3) . .
O7 Fe10 O2 101.1(3) . 3_665
O7 Fe10 O37 105.9(3) . .
O2 Fe10 O37 94.9(3) 3_665 .
O7 Fe10 O36 100.4(3) . .
O2 Fe10 O36 158.3(3) 3_665 .
O37 Fe10 O36 82.3(3) . .
O7 Fe10 O26 98.9(3) . 3_665
O2 Fe10 O26 90.1(3) 3_665 3_665
O37 Fe10 O26 153.2(3) . 3_665
O36 Fe10 O26 83.4(3) . 3_665
C3 N1 Fe6 104.2(6) . .
C9 N2 C7 112.0(10) . .
Fe1 O1 Fe3 118.3(3) . .
Fe1 O1 Fe2 119.1(4) . .
Fe3 O1 Fe2 122.2(3) . .
Fe4 O2 Fe2 125.3(4) . .
Fe4 O2 Fe10 115.1(4) . 3_665
Fe2 O2 Fe10 116.0(4) . 3_665
Fe4 O3 Fe5 125.9(4) . .
Fe4 O3 Fe3 129.1(4) . .
Fe5 O3 Fe3 104.0(3) . .
Fe4 O4 Fe6 130.3(4) . .
Fe4 O4 Fe8 121.2(3) . 3_665
Fe6 O4 Fe8 107.8(3) . 3_665
Fe6 O5 Fe5 127.6(4) . .
Fe6 O5 Fe7 126.2(4) . .
Fe5 O5 Fe7 104.3(3) . .
Fe7 O6 Fe9 118.4(4) . .
Fe7 O6 Fe8 132.4(4) . .
Fe9 O6 Fe8 93.7(3) . .
Fe10 O7 Fe8 138.6(4) . .
Fe10 O7 Fe9 127.3(4) . .
Fe8 O7 Fe9 93.9(3) . .
C1 O8 Fe8 128.7(7) . .
C1 O8 Fe6 117.3(6) . .
Fe8 O8 Fe6 102.2(3) . .
C2 O9 Fe6 123.6(6) . 3_665
C2 O9 Fe8 122.7(6) . 3_665
Fe6 O9 Fe8 97.9(3) 3_665 3_665
C2 O9 Fe6 112.3(6) . .
Fe6 O9 Fe6 102.7(3) 3_665 .
Fe8 O9 Fe6 91.8(3) 3_665 .
C5 O11 Fe5 125.8(7) . .
C5 O11 Fe3 134.7(7) . .
Fe5 O11 Fe3 99.4(3) . .
C6 O12 Fe5 129.1(7) . .
C6 O12 Fe7 129.9(7) . .
Fe5 O12 Fe7 100.0(3) . .
C9 O13 C8 110.0(9) . .
C9 O14 Fe1 130.7(8) . 4_576
C10 O15 Fe1 130.2(8) . .
C10 O16 Fe2 134.1(9) . .
C17 O17 Fe1 131.9(8) . .
C17 O18 Fe2 132.8(7) . .
C24 O19 Fe1 131.6(8) . .
C24 O20 Fe3 128.3(8) . .
C31 O21 Fe1 126.3(8) . .
C31 O22 Fe3 136.1(8) . .
C38 O23 Fe2 135.6(8) . .
C38 O24 Fe3 127.8(8) . .
C45 O25 Fe4 129.0(7) . .
C45 O26 Fe10 130.8(7) . 3_665
C52 O27 Fe5 113(2) . .
C59 O29 Fe7 127.2(7) . .
C59 O30 Fe9 130.3(7) . .
C66 O31 Fe7 130.5(8) . .
C66 O32 Fe9 133.1(8) . .
C73 O33 Fe8 123.9(7) . .
C73 O34 Fe9 128.7(8) . .
C80 O35 Fe9 131.6(8) . .
C80 O36 Fe10 132.5(7) . .
C87 O37 Fe10 133.6(7) . .
C87 O38 Fe2 131.2(8) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.395(12) .
C1 C3 1.520(16) .
C2 O9 1.435(12) .
C2 C3 1.530(16) .
C3 N1 1.461(14) .
C3 C4 1.526(16) .
C4 O10 1.406(15) .
C5 O11 1.419(13) .
C5 C7 1.517(17) .
C6 O12 1.403(13) .
C6 C7 1.522(17) .
C7 N2 1.501(14) .
C7 C8 1.550(17) .
C8 O13 1.429(14) .
C9 O14 1.221(14) .
C9 N2 1.336(15) .
C9 O13 1.349(13) .
C10 O16 1.266(16) .
C10 O15 1.293(16) .
C10 C11 1.50(2) .
C11 C16 1.38(3) .
C11 C12 1.47(3) .
C12 C13 1.50(3) .
C13 C14 1.47(4) .
C14 C15 1.78(6) .
C15 C16 1.66(3) .
C17 O18 1.261(13) .
C17 O17 1.272(13) .
C17 C18 1.522(17) .
C18 C23 1.45(2) .
C18 C19 1.544(19) .
C19 C20 1.553(19) .
C20 C21 1.49(2) .
C21 C22 1.51(2) .
C22 C23 1.52(2) .
C24 O19 1.262(14) .
C24 O20 1.262(14) .
C24 C25 1.481(19) .
C25 C26 1.43(3) .
C25 C30 1.50(2) .
C26 C27 1.58(3) .
C27 C28 1.63(5) .
C28 C29 1.31(7) .
C29 C30 1.67(4) .
C31 O22 1.258(13) .
C31 O21 1.265(14) .
C31 C32 1.516(16) .
C32 C37 1.528(17) .
C32 C33 1.534(17) .
C33 C34 1.533(19) .
C34 C35 1.51(2) .
C35 C36 1.52(3) .
C36 C37 1.54(2) .
C38 O24 1.258(14) .
C38 O23 1.261(15) .
C38 C39 1.522(19) .
C39 C44 1.48(2) .
C39 C40 1.50(3) .
C40 C41 1.11(5) .
C41 C42 1.57(4) .
C42 C43' 1.85(6) .
C42 C43 1.77(5) .
C43 C44 1.52(4) .
C44 C43' 1.53(6) .
C45 O26 1.228(14) .
C45 O25 1.304(13) .
C45 C46 1.524(19) .
C46 C47 1.31(3) .
C46 C51 1.47(2) .
C46 C47' 1.55(4) .
C47 C48 1.72(4) .
C48 C49 1.55(4) .
C48 C47' 1.70(4) .
C49 C50 1.30(3) .
C50 C51 1.53(3) .
C52 O27 0.80(4) .
C52 O28 1.53(3) .
C52 C53 1.67(4) .
C52 Fe5 2.50(3) .
C53 C54 1.49(3) .
C53 C58 1.61(3) .
C54 C55 1.54(3) .
C55 C56 1.48(3) .
C56 C57 1.51(3) .
C57 C58 1.54(3) .
C59 O29 1.270(14) .
C59 O30 1.278(13) .
C59 C60 1.529(18) .
C60 C61 1.492(17) .
C60 C65 1.51(2) .
C61 C62 1.56(2) .
C62 C63 1.54(3) .
C63 C64 1.50(3) .
C64 C65 1.53(2) .
C66 O32 1.237(14) .
C66 O31 1.278(15) .
C66 C67 1.52(2) .
C67 C72 1.45(2) .
C67 C68 1.45(2) .
C68 C69 1.57(2) .
C69 C70 1.52(3) .
C70 C71 1.52(3) .
C71 C72 1.57(2) .
C73 O34 1.232(13) .
C73 O33 1.310(14) .
C73 C74 1.486(18) .
C74 C79 1.45(3) .
C74 C75 1.55(2) .
C75 C76 1.55(3) .
C76 C77 1.44(3) .
C77 C78 1.42(3) .
C78 C79 1.71(3) .
C80 O36 1.249(13) .
C80 O35 1.299(14) .
C80 C81 1.516(17) .
C81 C82 1.488(19) .
C81 C86 1.55(2) .
C82 C83 1.577(19) .
C83 C84 1.48(2) .
C84 C85 1.54(3) .
C85 C86 1.62(2) .
C87 O37 1.251(15) .
C87 O38 1.270(14) .
C87 C88 1.540(18) .
C88 C93 1.32(3) .
C88 C89 1.44(2) .
C88 C93' 2.02(5) .
C89 C90 1.60(3) .
C90 C91 1.74(6) .
C91 C92 1.41(6) .
C92 C93' 1.31(6) .
C92 C93 1.98(6) .
C94 N3' 1.05(4) .
C94 C95 1.45(3) .
C94 N3 1.76(4) .
Fe1 O1 1.876(7) .
Fe1 O15 1.990(9) .
Fe1 O21 2.025(8) .
Fe1 O19 2.027(8) .
Fe1 O17 2.026(8) .
Fe1 O14 2.167(7) 4_575
Fe2 O2 1.925(8) .
Fe2 O1 1.966(7) .
Fe2 O23 1.999(8) .
Fe2 O38 2.054(7) 3_665
Fe2 O16 2.058(8) .
Fe2 O18 2.076(8) .
Fe3 O1 1.925(7) .
Fe3 O3 1.940(7) .
Fe3 O11 2.028(8) .
Fe3 O20 2.034(8) .
Fe3 O22 2.035(8) .
Fe3 O24 2.082(8) .
Fe4 O3 1.849(7) .
Fe4 O4 1.851(7) .
Fe4 O2 1.887(7) .
Fe4 O25 1.971(8) .
Fe5 O3 1.931(7) .
Fe5 O5 1.943(7) .
Fe5 O11 1.970(8) .
Fe5 O12 1.975(7) .
Fe5 O27 2.072(14) .
Fe6 O5 1.888(7) .
Fe6 O4 1.918(6) .
Fe6 O8 2.020(6) .
Fe6 O9 2.040(7) 3_665
Fe6 N1 2.157(9) .
Fe6 O9 2.259(7) .
Fe7 O6 1.858(7) .
Fe7 O31 1.931(9) .
Fe7 O5 1.943(7) .
Fe7 O29 2.033(8) .
Fe7 O12 2.031(7) .
Fe8 O7 1.926(7) .
Fe8 O6 1.954(7) .
Fe8 O4 1.966(7) 3_665
Fe8 O8 2.000(7) .
Fe8 O33 2.090(8) .
Fe8 O9 2.109(7) 3_665
Fe9 O6 1.958(7) .
Fe9 O7 1.980(7) .
Fe9 O35 1.997(7) .
Fe9 O30 2.006(8) .
Fe9 O34 2.054(9) .
Fe9 O32 2.085(8) .
Fe10 O7 1.846(7) .
Fe10 O2 1.948(8) 3_665
Fe10 O37 1.973(8) .
Fe10 O36 2.028(7) .
Fe10 O26 2.038(8) 3_665
O2 Fe10 1.948(8) 3_665
O4 Fe8 1.966(7) 3_665
O9 Fe6 2.040(7) 3_665
O9 Fe8 2.109(7) 3_665
O14 Fe1 2.167(7) 4_576
O26 Fe10 2.038(8) 3_665
O38 Fe2 2.054(7) 3_665
