#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:28:44 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180264 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115092.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_7115092
loop_
_publ_author_name
'Chavez, Ferman A.'
'Que Jr., Lawrence'
'Tolman, William B.'
_publ_section_title
;
 Metal ion complexation by a new, highly sterically hindered, bowl-shaped
 carboxylate ligand
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              111
_journal_paper_doi               10.1039/b006647h
_journal_year                    2001
_chemical_formula_sum            'C122 H146 Fe O12'
_chemical_formula_weight         1860.24
_chemical_name_common            00214
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.1152(13)
_cell_length_b                   13.3988(9)
_cell_length_c                   21.1719(13)
_cell_measurement_reflns_used    6537
_cell_measurement_temperature    173(2)
_cell_volume                     5424.7(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       hemisphere
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27850
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.877093
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                5908
_reflns_number_total             9562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006647h.txt
_cod_data_source_block           214
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7115092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.0000 0.0000 0.0000 0.03573(19) Uani 1 2 d S . .
O1 O 0.07415(10) -0.03984(16) -0.10314(11) 0.0416(5) Uani 1 1 d . . .
O2 O 0.09931(10) 0.02815(15) 0.00103(10) 0.0375(5) Uani 1 1 d . . .
O3 O -0.04774(11) 0.09102(17) -0.09262(12) 0.0542(6) Uani 1 1 d . . .
H3 H -0.0289 0.0872 -0.1261 0.065 Uiso 1 1 calc R . .
O4 O 0.01267(13) 0.12486(17) 0.06349(13) 0.0620(7) Uani 1 1 d . . .
H4 H -0.0077 0.1157 0.0954 0.074 Uiso 1 1 calc R . .
C1 C 0.11269(14) 0.0086(2) -0.05072(14) 0.0282(6) Uani 1 1 d . . .
C2 C 0.18181(13) 0.0453(2) -0.04769(14) 0.0273(6) Uani 1 1 d . . .
C3 C 0.18488(14) 0.1321(2) -0.08276(14) 0.0293(6) Uani 1 1 d . . .
C4 C 0.24926(14) 0.1627(2) -0.08018(15) 0.0319(7) Uani 1 1 d . . .
H4A H 0.2514 0.2219 -0.1040 0.038 Uiso 1 1 calc R . .
C5 C 0.31068(14) 0.1085(2) -0.04350(14) 0.0324(7) Uani 1 1 d . . .
C6 C 0.30563(14) 0.0233(2) -0.00877(15) 0.0335(7) Uani 1 1 d . . .
H6A H 0.3469 -0.0137 0.0173 0.040 Uiso 1 1 calc R . .
C7 C 0.24232(14) -0.0106(2) -0.01057(14) 0.0300(6) Uani 1 1 d . . .
C8 C 0.38195(15) 0.1385(2) -0.04192(16) 0.0426(8) Uani 1 1 d . . .
C9 C 0.41282(18) 0.0472(3) -0.0637(2) 0.0590(10) Uani 1 1 d . . .
H9A H 0.3820 0.0287 -0.1119 0.089 Uiso 1 1 calc R . .
H9B H 0.4167 -0.0090 -0.0327 0.089 Uiso 1 1 calc R . .
H9C H 0.4593 0.0640 -0.0605 0.089 Uiso 1 1 calc R . .
C10 C 0.37651(18) 0.2239(3) -0.09186(19) 0.0594(10) Uani 1 1 d . . .
H10A H 0.3578 0.2834 -0.0787 0.089 Uiso 1 1 calc R . .
H10B H 0.3452 0.2044 -0.1396 0.089 Uiso 1 1 calc R . .
H10C H 0.4230 0.2388 -0.0893 0.089 Uiso 1 1 calc R . .
C11 C 0.43185(18) 0.1696(3) 0.03178(18) 0.0620(10) Uani 1 1 d . . .
H11A H 0.4119 0.2262 0.0465 0.093 Uiso 1 1 calc R . .
H11B H 0.4768 0.1892 0.0325 0.093 Uiso 1 1 calc R . .
H11C H 0.4389 0.1135 0.0637 0.093 Uiso 1 1 calc R . .
C12 C 0.11771(15) 0.1897(2) -0.12266(16) 0.0398(7) Uani 1 1 d . . .
H12A H 0.0981 0.2092 -0.0895 0.048 Uiso 1 1 calc R . .
H12B H 0.0837 0.1441 -0.1574 0.048 Uiso 1 1 calc R . .
C13 C 0.12399(15) 0.2834(2) -0.16070(16) 0.0388(8) Uani 1 1 d . . .
C14 C 0.10971(15) 0.2770(2) -0.23191(17) 0.0413(8) Uani 1 1 d . . .
C15 C 0.11549(16) 0.3628(2) -0.26671(17) 0.0455(8) Uani 1 1 d . . .
H15A H 0.1054 0.3591 -0.3148 0.055 Uiso 1 1 calc R . .
C16 C 0.13568(17) 0.4532(3) -0.23202(18) 0.0483(9) Uani 1 1 d . . .
H16A H 0.1403 0.5105 -0.2561 0.058 Uiso 1 1 calc R . .
C17 C 0.14903(17) 0.4597(2) -0.16232(18) 0.0467(8) Uani 1 1 d . . .
H17A H 0.1620 0.5221 -0.1391 0.056 Uiso 1 1 calc R . .
C18 C 0.14376(16) 0.3763(2) -0.12570(16) 0.0412(8) Uani 1 1 d . . .
C19 C 0.15762(19) 0.3928(2) -0.04981(18) 0.0494(9) Uani 1 1 d . . .
C20 C 0.1000(2) 0.4007(2) -0.0330(2) 0.0557(10) Uani 1 1 d . . .
C21 C 0.1126(3) 0.4265(3) 0.0346(2) 0.0689(12) Uani 1 1 d . . .
H21A H 0.0743 0.4328 0.0466 0.083 Uiso 1 1 calc R . .
C22 C 0.1795(3) 0.4433(3) 0.0849(2) 0.0826(14) Uani 1 1 d . . .
H22A H 0.1871 0.4609 0.1311 0.099 Uiso 1 1 calc R . .
C23 C 0.2342(3) 0.4343(3) 0.0678(2) 0.0711(12) Uani 1 1 d . . .
H23A H 0.2802 0.4449 0.1027 0.085 Uiso 1 1 calc R . .
C24 C 0.2249(2) 0.4098(2) -0.00003(19) 0.0545(9) Uani 1 1 d . . .
C25 C 0.2879(2) 0.4073(3) -0.0153(2) 0.0687(11) Uani 1 1 d . . .
H25A H 0.2730 0.4047 -0.0658 0.103 Uiso 1 1 calc R . .
H25B H 0.3159 0.3481 0.0064 0.103 Uiso 1 1 calc R . .
H25C H 0.3160 0.4674 0.0036 0.103 Uiso 1 1 calc R . .
C26 C 0.0269(2) 0.3878(3) -0.0867(2) 0.0707(12) Uani 1 1 d . . .
H26A H -0.0057 0.4006 -0.0658 0.106 Uiso 1 1 calc R . .
H26B H 0.0205 0.3195 -0.1049 0.106 Uiso 1 1 calc R . .
H26C H 0.0178 0.4350 -0.1250 0.106 Uiso 1 1 calc R . .
C27 C 0.08450(18) 0.1847(3) -0.27499(17) 0.0516(9) Uani 1 1 d . . .
C28 C 0.0123(2) 0.1615(3) -0.3046(2) 0.0691(12) Uani 1 1 d . . .
C29 C -0.0107(3) 0.0815(4) -0.3498(2) 0.0912(16) Uani 1 1 d . . .
H29A H -0.0589 0.0647 -0.3692 0.109 Uiso 1 1 calc R . .
C30 C 0.0334(3) 0.0256(4) -0.3676(2) 0.0934(18) Uani 1 1 d . . .
H30A H 0.0155 -0.0282 -0.3995 0.112 Uiso 1 1 calc R . .
C31 C 0.1039(3) 0.0472(3) -0.3394(2) 0.0768(13) Uani 1 1 d . . .
H31A H 0.1344 0.0080 -0.3519 0.092 Uiso 1 1 calc R . .
C32 C 0.1310(2) 0.1268(3) -0.29230(17) 0.0557(10) Uani 1 1 d . . .
C33 C 0.20800(18) 0.1480(3) -0.26149(18) 0.0548(9) Uani 1 1 d . . .
H33A H 0.2155 0.2197 -0.2647 0.082 Uiso 1 1 calc R . .
H33B H 0.2295 0.1108 -0.2872 0.082 Uiso 1 1 calc R . .
H33C H 0.2293 0.1276 -0.2124 0.082 Uiso 1 1 calc R . .
C34 C -0.0375(2) 0.2220(4) -0.2867(2) 0.0895(15) Uani 1 1 d . . .
H34A H -0.0854 0.1987 -0.3143 0.134 Uiso 1 1 calc R . .
H34B H -0.0339 0.2925 -0.2972 0.134 Uiso 1 1 calc R . .
H34C H -0.0259 0.2145 -0.2370 0.134 Uiso 1 1 calc R . .
C35 C 0.23912(14) -0.1063(2) 0.02670(15) 0.0318(7) Uani 1 1 d . . .
H35A H 0.1903 -0.1307 0.0065 0.038 Uiso 1 1 calc R . .
H35B H 0.2524 -0.0909 0.0765 0.038 Uiso 1 1 calc R . .
C36 C 0.28638(15) -0.1892(2) 0.02208(15) 0.0348(7) Uani 1 1 d . . .
C37 C 0.34873(15) -0.2149(2) 0.08045(15) 0.0375(7) Uani 1 1 d . . .
C38 C 0.39300(17) -0.2867(2) 0.07255(17) 0.0473(8) Uani 1 1 d . . .
H38A H 0.4348 -0.3047 0.1116 0.057 Uiso 1 1 calc R . .
C39 C 0.37704(18) -0.3315(3) 0.00948(18) 0.0547(9) Uani 1 1 d . . .
H39A H 0.4091 -0.3768 0.0044 0.066 Uiso 1 1 calc R . .
C40 C 0.31444(17) -0.3109(2) -0.04678(17) 0.0475(8) Uani 1 1 d . . .
H40A H 0.3028 -0.3447 -0.0897 0.057 Uiso 1 1 calc R . .
C41 C 0.26782(15) -0.2407(2) -0.04137(15) 0.0365(7) Uani 1 1 d . . .
C42 C 0.19831(16) -0.2277(2) -0.10224(15) 0.0368(7) Uani 1 1 d . . .
C43 C 0.19104(17) -0.1729(2) -0.16125(16) 0.0430(8) Uani 1 1 d . . .
C44 C 0.12634(19) -0.1712(3) -0.21897(17) 0.0527(9) Uani 1 1 d . . .
H44A H 0.1209 -0.1348 -0.2595 0.063 Uiso 1 1 calc R . .
C45 C 0.07019(19) -0.2221(3) -0.21738(19) 0.0600(10) Uani 1 1 d . . .
H45A H 0.0264 -0.2206 -0.2570 0.072 Uiso 1 1 calc R . .
C46 C 0.07661(18) -0.2744(3) -0.15994(19) 0.0524(9) Uani 1 1 d . . .
H46A H 0.0372 -0.3086 -0.1599 0.063 Uiso 1 1 calc R . .
C47 C 0.14015(17) -0.2784(2) -0.10131(16) 0.0417(8) Uani 1 1 d . . .
C48 C 0.14489(19) -0.3360(2) -0.03828(18) 0.0536(9) Uani 1 1 d . . .
H48A H 0.1043 -0.3802 -0.0516 0.080 Uiso 1 1 calc R . .
H48B H 0.1456 -0.2893 -0.0023 0.080 Uiso 1 1 calc R . .
H48C H 0.1878 -0.3760 -0.0200 0.080 Uiso 1 1 calc R . .
C49 C 0.25032(19) -0.1141(3) -0.16425(18) 0.0547(9) Uani 1 1 d . . .
H49A H 0.2948 -0.1466 -0.1352 0.082 Uiso 1 1 calc R . .
H49B H 0.2500 -0.0463 -0.1470 0.082 Uiso 1 1 calc R . .
H49C H 0.2448 -0.1109 -0.2126 0.082 Uiso 1 1 calc R . .
C50 C 0.36597(15) -0.1707(2) 0.15058(15) 0.0369(7) Uani 1 1 d . . .
C51 C 0.32713(16) -0.1983(2) 0.18767(17) 0.0454(8) Uani 1 1 d . . .
C52 C 0.34157(19) -0.1543(3) 0.25133(18) 0.0558(9) Uani 1 1 d . . .
H52A H 0.3153 -0.1728 0.2765 0.067 Uiso 1 1 calc R . .
C53 C 0.3939(2) -0.0836(3) 0.27867(18) 0.0614(10) Uani 1 1 d . . .
H53A H 0.4025 -0.0523 0.3218 0.074 Uiso 1 1 calc R . .
C54 C 0.43380(18) -0.0582(3) 0.24350(18) 0.0546(9) Uani 1 1 d . . .
H54A H 0.4702 -0.0104 0.2630 0.066 Uiso 1 1 calc R . .
C55 C 0.42094(16) -0.1024(2) 0.17974(16) 0.0417(8) Uani 1 1 d . . .
C56 C 0.46904(17) -0.0771(3) 0.14572(17) 0.0523(9) Uani 1 1 d . . .
H56A H 0.4823 -0.0066 0.1538 0.078 Uiso 1 1 calc R . .
H56B H 0.4449 -0.0897 0.0955 0.078 Uiso 1 1 calc R . .
H56C H 0.5111 -0.1187 0.1659 0.078 Uiso 1 1 calc R . .
C57 C 0.27113(17) -0.2771(3) 0.16012(18) 0.0541(9) Uani 1 1 d . . .
H57A H 0.2607 -0.3020 0.1982 0.081 Uiso 1 1 calc R . .
H57B H 0.2875 -0.3324 0.1406 0.081 Uiso 1 1 calc R . .
H57C H 0.2287 -0.2483 0.1237 0.081 Uiso 1 1 calc R . .
C58 C 0.0436(2) 0.2175(3) 0.0702(2) 0.0696(11) Uani 1 1 d . . .
H58A H 0.0774 0.2275 0.1187 0.104 Uiso 1 1 calc R . .
H58B H 0.0076 0.2695 0.0571 0.104 Uiso 1 1 calc R . .
H58C H 0.0677 0.2213 0.0396 0.104 Uiso 1 1 calc R . .
C59 C -0.1053(2) 0.1561(3) -0.1070(2) 0.0727(12) Uani 1 1 d . . .
H59A H -0.1122 0.1976 -0.1475 0.109 Uiso 1 1 calc R . .
H59B H -0.0958 0.1989 -0.0664 0.109 Uiso 1 1 calc R . .
H59C H -0.1475 0.1166 -0.1169 0.109 Uiso 1 1 calc R . .
O5A O 0.1928(4) 0.0677(7) 0.1409(4) 0.057(2) Uiso 0.331(3) 1 d PD A 1
H5AA H 0.2118 0.0925 0.1168 0.085 Uiso 0.331(3) 1 d PR A 1
C60A C 0.2405(4) 0.0691(7) 0.2120(4) 0.043(2) Uiso 0.331(3) 1 d PD A 1
H60A H 0.2886 0.0735 0.2167 0.064 Uiso 0.331(3) 1 d PR A 1
H60B H 0.2348 0.0075 0.2340 0.064 Uiso 0.331(3) 1 d PR A 1
H60C H 0.2305 0.1267 0.2348 0.064 Uiso 0.331(3) 1 d PR A 1
O5B O 0.1875(5) 0.0998(8) 0.1376(5) 0.057(2) Uiso 0.273(7) 1 d PD B 2
H5BA H 0.1939 0.0704 0.1749 0.085 Uiso 0.273(7) 1 d PR B 2
C60B C 0.2514(7) 0.1360(14) 0.1402(12) 0.068(2) Uiso 0.273(7) 1 d PD B 2
H60D H 0.2690 0.1902 0.1744 0.103 Uiso 0.273(7) 1 d PR B 2
H60E H 0.2451 0.1606 0.0943 0.103 Uiso 0.273(7) 1 d PR B 2
H60F H 0.2850 0.0808 0.1544 0.103 Uiso 0.273(7) 1 d PR B 2
O5C O 0.2553(5) 0.2034(7) 0.1180(5) 0.129(4) Uiso 0.396(7) 1 d PD C 3
H5CA H 0.2656 0.2477 0.1489 0.193 Uiso 0.396(7) 1 d PR C 3
C60C C 0.2509(7) 0.1102(8) 0.1472(8) 0.068(2) Uiso 0.396(7) 1 d PD C 3
H60G H 0.2849 0.0638 0.1431 0.103 Uiso 0.396(7) 1 d PR C 3
H60H H 0.2036 0.0835 0.1217 0.103 Uiso 0.396(7) 1 d PR C 3
H60I H 0.2607 0.1186 0.1964 0.103 Uiso 0.396(7) 1 d PR C 3
O6A O -0.1141(3) 0.0016(4) -0.2150(2) 0.0756(17) Uani 0.625(6) 1 d PD D 1
H6AA H -0.1380 -0.0335 -0.2003 0.113 Uiso 0.625(6) 1 calc PR D 1
C61A C -0.082(2) -0.060(2) -0.247(2) 0.081(3) Uani 0.625(6) 1 d PD D 1
H61A H -0.0334 -0.0398 -0.2317 0.122 Uiso 0.625(6) 1 calc PR D 1
H61B H -0.1071 -0.0536 -0.2977 0.122 Uiso 0.625(6) 1 calc PR D 1
H61C H -0.0841 -0.1295 -0.2334 0.122 Uiso 0.625(6) 1 calc PR D 1
O6B O -0.0448(4) 0.0163(5) -0.2107(3) 0.064(3) Uani 0.375(6) 1 d PD D 2
H6BA H -0.0346 0.0498 -0.2386 0.096 Uiso 0.375(6) 1 calc PR D 2
C61B C -0.085(4) -0.066(4) -0.246(4) 0.081(3) Uani 0.375(6) 1 d PD D 2
H61D H -0.0663 -0.1267 -0.2180 0.122 Uiso 0.375(6) 1 calc PR D 2
H61E H -0.0848 -0.0732 -0.2913 0.122 Uiso 0.375(6) 1 calc PR D 2
H61F H -0.1337 -0.0563 -0.2517 0.122 Uiso 0.375(6) 1 calc PR D 2
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'
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
O4 Fe1 O4 180.00(15) . 3
O4 Fe1 O2 89.69(8) . .
O4 Fe1 O2 90.31(8) 3 .
O4 Fe1 O2 90.31(8) . 3
O4 Fe1 O2 89.69(8) 3 3
O2 Fe1 O2 180.00(15) . 3
O4 Fe1 O3 90.86(10) . .
O4 Fe1 O3 89.14(10) 3 .
O2 Fe1 O3 89.30(8) . .
O2 Fe1 O3 90.70(8) 3 .
O4 Fe1 O3 89.14(10) . 3
O4 Fe1 O3 90.86(10) 3 3
O2 Fe1 O3 90.70(8) . 3
O2 Fe1 O3 89.30(8) 3 3
O3 Fe1 O3 180.00(13) . 3
C1 O2 Fe1 122.35(17) . .
C59 O3 Fe1 124.6(2) . .
C58 O4 Fe1 135.4(2) . .
O1 C1 O2 125.2(3) . .
O1 C1 C2 117.4(2) . .
O2 C1 C2 117.3(2) . .
C3 C2 C7 120.5(2) . .
C3 C2 C1 120.6(2) . .
C7 C2 C1 118.9(2) . .
C2 C3 C4 119.1(2) . .
C2 C3 C12 118.4(2) . .
C4 C3 C12 122.4(2) . .
C3 C4 C5 121.7(3) . .
C6 C5 C4 117.4(2) . .
C6 C5 C8 119.8(2) . .
C4 C5 C8 122.8(3) . .
C5 C6 C7 122.7(3) . .
C6 C7 C2 118.5(3) . .
C6 C7 C35 120.8(2) . .
C2 C7 C35 120.7(2) . .
C11 C8 C10 108.6(3) . .
C11 C8 C5 109.7(3) . .
C10 C8 C5 113.2(2) . .
C11 C8 C9 109.0(3) . .
C10 C8 C9 107.7(3) . .
C5 C8 C9 108.5(3) . .
C3 C12 C13 116.2(2) . .
C14 C13 C18 119.6(3) . .
C14 C13 C12 119.2(3) . .
C18 C13 C12 121.2(3) . .
C15 C14 C13 119.1(3) . .
C15 C14 C27 116.5(3) . .
C13 C14 C27 124.2(3) . .
C16 C15 C14 121.0(3) . .
C17 C16 C15 119.9(3) . .
C16 C17 C18 121.1(3) . .
C17 C18 C13 119.3(3) . .
C17 C18 C19 116.6(3) . .
C13 C18 C19 124.1(3) . .
C24 C19 C20 120.9(3) . .
C24 C19 C18 120.2(3) . .
C20 C19 C18 118.5(3) . .
C21 C20 C19 118.1(4) . .
C21 C20 C26 120.1(4) . .
C19 C20 C26 121.6(3) . .
C22 C21 C20 121.6(4) . .
C23 C22 C21 119.2(4) . .
C22 C23 C24 122.0(4) . .
C19 C24 C23 118.0(4) . .
C19 C24 C25 123.5(3) . .
C23 C24 C25 118.4(4) . .
C28 C27 C32 119.9(4) . .
C28 C27 C14 119.4(4) . .
C32 C27 C14 120.3(3) . .
C29 C28 C27 118.3(5) . .
C29 C28 C34 121.1(4) . .
C27 C28 C34 120.5(4) . .
C30 C29 C28 122.4(5) . .
C29 C30 C31 120.2(5) . .
C30 C31 C32 120.3(5) . .
C31 C32 C27 118.8(4) . .
C31 C32 C33 119.4(4) . .
C27 C32 C33 121.7(3) . .
C7 C35 C36 114.0(2) . .
C41 C36 C37 119.6(3) . .
C41 C36 C35 119.5(2) . .
C37 C36 C35 120.9(3) . .
C38 C37 C36 119.0(3) . .
C38 C37 C50 119.9(3) . .
C36 C37 C50 121.1(3) . .
C39 C38 C37 121.1(3) . .
C38 C39 C40 120.2(3) . .
C39 C40 C41 120.8(3) . .
C40 C41 C36 119.0(3) . .
C40 C41 C42 118.3(3) . .
C36 C41 C42 122.6(3) . .
C43 C42 C47 119.9(3) . .
C43 C42 C41 121.7(3) . .
C47 C42 C41 118.3(3) . .
C44 C43 C42 119.1(3) . .
C44 C43 C49 118.6(3) . .
C42 C43 C49 122.3(3) . .
C45 C44 C43 120.2(3) . .
C46 C45 C44 121.0(3) . .
C45 C46 C47 120.7(3) . .
C46 C47 C42 119.1(3) . .
C46 C47 C48 119.1(3) . .
C42 C47 C48 121.8(3) . .
C55 C50 C51 119.9(3) . .
C55 C50 C37 120.3(3) . .
C51 C50 C37 119.8(3) . .
C52 C51 C50 119.5(3) . .
C52 C51 C57 119.3(3) . .
C50 C51 C57 121.2(3) . .
C51 C52 C53 120.5(3) . .
C52 C53 C54 120.3(3) . .
C53 C54 C55 120.3(3) . .
C54 C55 C50 119.4(3) . .
C54 C55 C56 118.2(3) . .
C50 C55 C56 122.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 2.091(2) .
Fe1 O4 2.091(2) 3
Fe1 O2 2.1215(18) .
Fe1 O2 2.1215(18) 3
Fe1 O3 2.162(2) .
Fe1 O3 2.162(2) 3
O1 C1 1.244(3) .
O2 C1 1.270(3) .
O3 C59 1.419(4) .
O4 C58 1.382(4) .
C1 C2 1.516(4) .
C2 C3 1.396(4) .
C2 C7 1.400(4) .
C3 C4 1.399(4) .
C3 C12 1.518(4) .
C4 C5 1.399(4) .
C5 C6 1.387(4) .
C5 C8 1.544(4) .
C6 C7 1.397(4) .
C7 C35 1.522(4) .
C8 C11 1.525(4) .
C8 C10 1.529(4) .
C8 C9 1.546(5) .
C12 C13 1.527(4) .
C13 C14 1.409(4) .
C13 C18 1.419(4) .
C14 C15 1.399(4) .
C14 C27 1.494(5) .
C15 C16 1.386(5) .
C16 C17 1.383(5) .
C17 C18 1.390(4) .
C18 C19 1.522(5) .
C19 C24 1.383(5) .
C19 C20 1.409(5) .
C20 C21 1.384(5) .
C20 C26 1.488(5) .
C21 C22 1.380(6) .
C22 C23 1.355(6) .
C23 C24 1.403(5) .
C24 C25 1.495(5) .
C27 C28 1.416(5) .
C27 C32 1.416(5) .
C28 C29 1.379(6) .
C28 C34 1.499(6) .
C29 C30 1.367(7) .
C30 C31 1.379(7) .
C31 C32 1.406(5) .
C32 C33 1.500(5) .
C35 C36 1.525(4) .
C36 C41 1.410(4) .
C36 C37 1.414(4) .
C37 C38 1.400(4) .
C37 C50 1.493(4) .
C38 C39 1.369(4) .
C39 C40 1.381(4) .
C40 C41 1.401(4) .
C41 C42 1.497(4) .
C42 C43 1.401(4) .
C42 C47 1.410(4) .
C43 C44 1.394(4) .
C43 C49 1.503(5) .
C44 C45 1.381(5) .
C45 C46 1.360(5) .
C46 C47 1.390(4) .
C47 C48 1.508(4) .
C50 C55 1.399(4) .
C50 C51 1.405(4) .
C51 C52 1.382(5) .
C51 C57 1.506(5) .
C52 C53 1.383(5) .
C53 C54 1.383(5) .
C54 C55 1.391(4) .
C55 C56 1.512(4) .
O5A C60A 1.4124(10) .
O5B C60B 1.4126(10) .
O5C C60C 1.4131(10) .
O6A C61A 1.40(3) .
O6B C61B 1.40(4) .
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
_geom_torsion_site_symmetry_1
O4 Fe1 O2 C1 -147.0(2) .
O4 Fe1 O2 C1 33.0(2) 3
O2 Fe1 O2 C1 143(32) 3
O3 Fe1 O2 C1 -56.1(2) .
O3 Fe1 O2 C1 123.9(2) 3
O4 Fe1 O3 C59 -52.8(3) .
O4 Fe1 O3 C59 127.2(3) 3
O2 Fe1 O3 C59 -142.5(3) .
O2 Fe1 O3 C59 37.5(3) 3
O3 Fe1 O3 C59 81.8(18) 3
O4 Fe1 O4 C58 45(100) 3
O2 Fe1 O4 C58 34.6(4) .
O2 Fe1 O4 C58 -145.4(4) 3
O3 Fe1 O4 C58 -54.7(4) .
O3 Fe1 O4 C58 125.3(4) 3
Fe1 O2 C1 O1 -9.8(4) .
Fe1 O2 C1 C2 171.53(17) .
O1 C1 C2 C3 81.3(3) .
O2 C1 C2 C3 -99.8(3) .
O1 C1 C2 C7 -97.0(3) .
O2 C1 C2 C7 81.8(3) .
C7 C2 C3 C4 -0.2(4) .
C1 C2 C3 C4 -178.6(2) .
C7 C2 C3 C12 179.6(3) .
C1 C2 C3 C12 1.2(4) .
C2 C3 C4 C5 0.1(4) .
C12 C3 C4 C5 -179.6(3) .
C3 C4 C5 C6 -0.8(4) .
C3 C4 C5 C8 177.8(3) .
C4 C5 C6 C7 1.5(4) .
C8 C5 C6 C7 -177.1(3) .
C5 C6 C7 C2 -1.5(4) .
C5 C6 C7 C35 178.2(3) .
C3 C2 C7 C6 0.8(4) .
C1 C2 C7 C6 179.2(2) .
C3 C2 C7 C35 -178.9(3) .
C1 C2 C7 C35 -0.5(4) .
C6 C5 C8 C11 -67.7(4) .
C4 C5 C8 C11 113.8(3) .
C6 C5 C8 C10 170.8(3) .
C4 C5 C8 C10 -7.8(4) .
C6 C5 C8 C9 51.3(4) .
C4 C5 C8 C9 -127.2(3) .
C2 C3 C12 C13 -179.4(3) .
C4 C3 C12 C13 0.4(4) .
C3 C12 C13 C14 95.5(3) .
C3 C12 C13 C18 -84.6(4) .
C18 C13 C14 C15 0.1(4) .
C12 C13 C14 C15 -180.0(3) .
C18 C13 C14 C27 -176.3(3) .
C12 C13 C14 C27 3.6(4) .
C13 C14 C15 C16 0.7(4) .
C27 C14 C15 C16 177.4(3) .
C14 C15 C16 C17 -1.3(5) .
C15 C16 C17 C18 1.1(5) .
C16 C17 C18 C13 -0.3(5) .
C16 C17 C18 C19 -178.3(3) .
C14 C13 C18 C17 -0.3(4) .
C12 C13 C18 C17 179.8(3) .
C14 C13 C18 C19 177.5(3) .
C12 C13 C18 C19 -2.4(4) .
C17 C18 C19 C24 -72.5(4) .
C13 C18 C19 C24 109.6(4) .
C17 C18 C19 C20 100.9(4) .
C13 C18 C19 C20 -77.0(4) .
C24 C19 C20 C21 0.3(5) .
C18 C19 C20 C21 -173.0(3) .
C24 C19 C20 C26 176.7(3) .
C18 C19 C20 C26 3.4(5) .
C19 C20 C21 C22 -0.6(5) .
C26 C20 C21 C22 -177.1(4) .
C20 C21 C22 C23 0.0(6) .
C21 C22 C23 C24 1.0(6) .
C20 C19 C24 C23 0.6(5) .
C18 C19 C24 C23 173.8(3) .
C20 C19 C24 C25 -177.0(3) .
C18 C19 C24 C25 -3.8(5) .
C22 C23 C24 C19 -1.3(6) .
C22 C23 C24 C25 176.5(4) .
C15 C14 C27 C28 -93.4(4) .
C13 C14 C27 C28 83.1(4) .
C15 C14 C27 C32 79.8(4) .
C13 C14 C27 C32 -103.7(4) .
C32 C27 C28 C29 0.5(5) .
C14 C27 C28 C29 173.7(3) .
C32 C27 C28 C34 179.9(3) .
C14 C27 C28 C34 -6.9(5) .
C27 C28 C29 C30 -1.2(6) .
C34 C28 C29 C30 179.3(4) .
C28 C29 C30 C31 1.1(7) .
C29 C30 C31 C32 -0.1(6) .
C30 C31 C32 C27 -0.6(5) .
C30 C31 C32 C33 179.1(4) .
C28 C27 C32 C31 0.4(5) .
C14 C27 C32 C31 -172.8(3) .
C28 C27 C32 C33 -179.3(3) .
C14 C27 C32 C33 7.5(5) .
C6 C7 C35 C36 -38.4(4) .
C2 C7 C35 C36 141.3(3) .
C7 C35 C36 C41 -73.4(3) .
C7 C35 C36 C37 106.3(3) .
C41 C36 C37 C38 4.1(4) .
C35 C36 C37 C38 -175.6(3) .
C41 C36 C37 C50 -172.8(3) .
C35 C36 C37 C50 7.6(4) .
C36 C37 C38 C39 0.5(5) .
C50 C37 C38 C39 177.3(3) .
C37 C38 C39 C40 -4.0(5) .
C38 C39 C40 C41 3.0(6) .
C39 C40 C41 C36 1.5(5) .
C39 C40 C41 C42 -175.1(3) .
C37 C36 C41 C40 -5.0(4) .
C35 C36 C41 C40 174.7(3) .
C37 C36 C41 C42 171.4(3) .
C35 C36 C41 C42 -8.9(4) .
C40 C41 C42 C43 -78.1(4) .
C36 C41 C42 C43 105.5(3) .
C40 C41 C42 C47 97.4(4) .
C36 C41 C42 C47 -79.0(4) .
C47 C42 C43 C44 -1.4(4) .
C41 C42 C43 C44 174.0(3) .
C47 C42 C43 C49 177.5(3) .
C41 C42 C43 C49 -7.1(4) .
C42 C43 C44 C45 0.7(5) .
C49 C43 C44 C45 -178.2(3) .
C43 C44 C45 C46 0.2(5) .
C44 C45 C46 C47 -0.3(5) .
C45 C46 C47 C42 -0.4(5) .
C45 C46 C47 C48 179.2(3) .
C43 C42 C47 C46 1.2(4) .
C41 C42 C47 C46 -174.3(3) .
C43 C42 C47 C48 -178.3(3) .
C41 C42 C47 C48 6.2(4) .
C38 C37 C50 C55 72.9(4) .
C36 C37 C50 C55 -110.3(3) .
C38 C37 C50 C51 -106.6(3) .
C36 C37 C50 C51 70.2(4) .
C55 C50 C51 C52 3.0(4) .
C37 C50 C51 C52 -177.5(3) .
C55 C50 C51 C57 -175.5(3) .
C37 C50 C51 C57 4.0(4) .
C50 C51 C52 C53 -0.1(5) .
C57 C51 C52 C53 178.4(3) .
C51 C52 C53 C54 -1.9(5) .
C52 C53 C54 C55 1.0(6) .
C53 C54 C55 C50 1.8(5) .
C53 C54 C55 C56 -176.1(3) .
C51 C50 C55 C54 -3.8(4) .
C37 C50 C55 C54 176.7(3) .
C51 C50 C55 C56 174.0(3) .
C37 C50 C55 C56 -5.5(4) .
