#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025128.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_7025128
loop_
_publ_author_name
'Alborés, Pablo'
'Rentschler, Eva'
_publ_section_title
;
 Rational design of covalently bridged [FeIII2MIIO] clusters
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              5005
_journal_paper_doi               10.1039/b925214b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C72 H124 Co2 Fe4 N6 O28'
_chemical_formula_weight         1863.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.112(2)
_cell_angle_beta                 105.071(3)
_cell_angle_gamma                107.185(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8218(10)
_cell_length_b                   13.6367(12)
_cell_length_c                   18.0729(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2415.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                4954
_reflns_number_total             9958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925214b.txt
_cod_data_source_block           pa_396_0m
_cod_original_cell_volume        2415.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe2 Fe 0.38595(7) 0.31755(6) 0.33600(5) 0.0239(2) Uani 1 1 d . . .
Co1 Co 0.23836(7) 0.10285(6) 0.14717(5) 0.0263(2) Uani 1 1 d . . .
Fe1 Fe 0.25317(7) 0.06687(7) 0.32301(5) 0.0253(2) Uani 1 1 d . . .
O1 O 0.5228(3) 0.3013(3) 0.4220(2) 0.0272(9) Uani 1 1 d . . .
O2 O 0.1611(3) 0.1537(3) 0.3831(2) 0.0320(10) Uani 1 1 d . . .
O3 O 0.5030(3) 0.3325(3) 0.2735(2) 0.0304(9) Uani 1 1 d . . .
O4 O 0.4246(3) 0.1684(3) 0.1557(2) 0.0330(10) Uani 1 1 d . . .
O5 O 0.3323(4) -0.0312(3) 0.2671(2) 0.0327(10) Uani 1 1 d . . .
O6 O 0.0696(4) -0.0597(3) 0.2389(2) 0.0354(10) Uani 1 1 d . . .
O7 O 0.1625(4) -0.0650(3) 0.3580(2) 0.0331(10) Uani 1 1 d . . .
O8 O 0.2205(4) 0.2460(3) 0.1368(2) 0.0349(10) Uani 1 1 d . . .
O9 O 0.2801(3) 0.3760(3) 0.2698(2) 0.0305(9) Uani 1 1 d . . .
O10 O 0.4092(3) 0.1435(3) 0.4293(2) 0.0290(9) Uani 1 1 d . . .
O11 O 0.2546(4) -0.0468(3) 0.1352(2) 0.0346(10) Uani 1 1 d . . .
N2 N 0.0302(4) 0.0456(4) 0.1110(3) 0.0240(10) Uani 1 1 d . . .
O12 O 0.4992(4) 0.4948(3) 0.4166(2) 0.0318(10) Uani 1 1 d D . .
O13 O 0.2881(3) 0.3339(3) 0.4155(2) 0.0270(9) Uani 1 1 d . . .
O14 O 0.2821(3) 0.1637(3) 0.2725(2) 0.0250(9) Uani 1 1 d . . .
N1 N 0.1630(4) 0.0272(4) 0.0115(3) 0.0251(11) Uani 1 1 d . . .
C1 C 0.6259(6) 0.3144(5) 0.1884(4) 0.0419(16) Uani 1 1 d D . .
C2 C -0.0363(5) 0.0058(4) 0.0280(3) 0.0218(12) Uani 1 1 d . . .
C3 C 0.2281(6) 0.0147(5) -0.0397(4) 0.0341(15) Uani 1 1 d . . .
H3 H 0.3184 0.0371 -0.0149 0.041 Uiso 1 1 calc R . .
C4 C 0.0693(6) -0.1086(5) 0.2879(4) 0.0325(14) Uani 1 1 d . B .
C5 C 0.1680(5) -0.0292(5) -0.1260(3) 0.0320(14) Uani 1 1 d . . .
H5 H 0.2145 -0.0395 -0.1614 0.038 Uiso 1 1 calc R . .
C6 C 0.2289(5) 0.3368(5) 0.1900(4) 0.0305(14) Uani 1 1 d . C .
C7 C 0.5133(5) 0.2263(5) 0.4479(3) 0.0271(13) Uani 1 1 d . . .
C8 C 0.6369(5) 0.2294(5) 0.5050(4) 0.0339(14) Uani 1 1 d . . .
C9 C 0.5081(5) 0.2671(5) 0.2078(4) 0.0289(13) Uani 1 1 d . A .
C10 C 0.3824(6) -0.1483(5) 0.1604(4) 0.0388(16) Uani 1 1 d . . .
C11 C -0.0468(6) -0.2195(6) 0.2589(4) 0.0474(18) Uani 1 1 d D . .
C12 C 0.1701(7) 0.4053(6) 0.1537(4) 0.0472(18) Uani 1 1 d D . .
C13 C 0.1880(5) 0.2591(5) 0.4092(3) 0.0282(13) Uani 1 1 d . . .
C1S C 0.6650(7) 0.7688(6) 0.4005(4) 0.0468(18) Uani 1 1 d . . .
C14 C 0.0870(6) 0.2984(5) 0.4319(4) 0.0442(17) Uani 1 1 d . . .
C15 C -0.0368(6) 0.0585(5) 0.1604(4) 0.0313(14) Uani 1 1 d . . .
H15 H 0.0067 0.0884 0.2204 0.038 Uiso 1 1 calc R . .
C16A C 0.7375(10) 0.4152(11) 0.2653(8) 0.074(4) Uani 0.606(8) 1 d PD A 1
H16A H 0.7073 0.4721 0.2912 0.111 Uiso 0.606(8) 1 calc PR A 1
H16B H 0.8046 0.4494 0.2476 0.111 Uiso 0.606(8) 1 calc PR A 1
H16C H 0.7729 0.3894 0.3069 0.111 Uiso 0.606(8) 1 calc PR A 1
C29A C 0.5795(16) 0.3569(16) 0.1198(11) 0.109(6) Uani 0.606(8) 1 d PD A 1
H29A H 0.5555 0.4191 0.1444 0.164 Uiso 0.606(8) 1 calc PR A 1
H29B H 0.5046 0.2936 0.0702 0.164 Uiso 0.606(8) 1 calc PR A 1
H29C H 0.6494 0.3843 0.1020 0.164 Uiso 0.606(8) 1 calc PR A 1
C32A C 0.6683(18) 0.2218(13) 0.1480(12) 0.086(7) Uani 0.606(8) 1 d PD A 1
H32A H 0.5945 0.1575 0.0983 0.129 Uiso 0.606(8) 1 calc PR A 1
H32B H 0.7011 0.1953 0.1898 0.129 Uiso 0.606(8) 1 calc PR A 1
H32C H 0.7365 0.2532 0.1301 0.129 Uiso 0.606(8) 1 calc PR A 1
C16B C 0.7372(15) 0.3263(19) 0.2628(11) 0.074(4) Uani 0.394(8) 1 d PD A 2
H16D H 0.7431 0.3800 0.3169 0.111 Uiso 0.394(8) 1 calc PR A 2
H16E H 0.8184 0.3549 0.2560 0.111 Uiso 0.394(8) 1 calc PR A 2
H16F H 0.7209 0.2516 0.2630 0.111 Uiso 0.394(8) 1 calc PR A 2
C29B C 0.642(3) 0.4332(17) 0.1943(19) 0.109(6) Uani 0.394(8) 1 d PD A 2
H29D H 0.6552 0.4833 0.2520 0.164 Uiso 0.394(8) 1 calc PR A 2
H29E H 0.5637 0.4262 0.1530 0.164 Uiso 0.394(8) 1 calc PR A 2
H29F H 0.7160 0.4657 0.1818 0.164 Uiso 0.394(8) 1 calc PR A 2
C32B C 0.614(3) 0.235(2) 0.1027(13) 0.086(7) Uani 0.394(8) 1 d PD A 2
H32D H 0.6905 0.2683 0.0926 0.129 Uiso 0.394(8) 1 calc PR A 2
H32E H 0.5371 0.2240 0.0578 0.129 Uiso 0.394(8) 1 calc PR A 2
H32F H 0.6058 0.1611 0.1022 0.129 Uiso 0.394(8) 1 calc PR A 2
C26A C -0.006(5) -0.292(5) 0.301(4) 0.072(4) Uani 0.148(15) 1 d PD B 1
H26D H 0.0030 -0.2611 0.3603 0.109 Uiso 0.148(15) 1 calc PR B 1
H26E H 0.0759 -0.2913 0.2987 0.109 Uiso 0.148(15) 1 calc PR B 1
H26F H -0.0725 -0.3712 0.2699 0.109 Uiso 0.148(15) 1 calc PR B 1
C28A C -0.0469(14) -0.3095(10) 0.1833(9) 0.116(7) Uani 0.852(15) 1 d PD B 1
H28A H 0.0336 -0.3188 0.1999 0.174 Uiso 0.852(15) 1 calc PR B 1
H28B H -0.0543 -0.2860 0.1372 0.174 Uiso 0.852(15) 1 calc PR B 1
H28C H -0.1201 -0.3821 0.1638 0.174 Uiso 0.852(15) 1 calc PR B 1
C31A C -0.141(5) -0.181(5) 0.290(5) 0.096(5) Uani 0.148(15) 1 d PD B 1
H31D H -0.0973 -0.1280 0.3511 0.144 Uiso 0.148(15) 1 calc PR B 1
H31E H -0.2139 -0.2472 0.2813 0.144 Uiso 0.148(15) 1 calc PR B 1
H31F H -0.1729 -0.1417 0.2583 0.144 Uiso 0.148(15) 1 calc PR B 1
C26B C -0.0459(10) -0.2465(10) 0.3346(6) 0.072(4) Uani 0.852(15) 1 d PD B 2
H26A H -0.0563 -0.1869 0.3769 0.109 Uiso 0.852(15) 1 calc PR B 2
H26B H 0.0362 -0.2493 0.3605 0.109 Uiso 0.852(15) 1 calc PR B 2
H26C H -0.1170 -0.3205 0.3150 0.109 Uiso 0.852(15) 1 calc PR B 2
C28B C 0.005(8) -0.304(7) 0.221(6) 0.116(7) Uani 0.148(15) 1 d PD B 2
H28D H 0.0869 -0.2879 0.2631 0.174 Uiso 0.148(15) 1 calc PR B 2
H28E H 0.0179 -0.2966 0.1709 0.174 Uiso 0.148(15) 1 calc PR B 2
H28F H -0.0573 -0.3816 0.2029 0.174 Uiso 0.148(15) 1 calc PR B 2
C31B C -0.1731(8) -0.2076(10) 0.2251(10) 0.096(5) Uani 0.852(15) 1 d PD B 2
H31A H -0.1736 -0.1425 0.2690 0.144 Uiso 0.852(15) 1 calc PR B 2
H31B H -0.2464 -0.2775 0.2107 0.144 Uiso 0.852(15) 1 calc PR B 2
H31C H -0.1798 -0.1950 0.1741 0.144 Uiso 0.852(15) 1 calc PR B 2
C30A C 0.239(3) 0.5322(12) 0.2097(16) 0.125(14) Uani 0.594(10) 1 d PD C 1
H30A H 0.1977 0.5718 0.1833 0.187 Uiso 0.594(10) 1 calc PR C 1
H30B H 0.3294 0.5589 0.2166 0.187 Uiso 0.594(10) 1 calc PR C 1
H30C H 0.2347 0.5485 0.2657 0.187 Uiso 0.594(10) 1 calc PR C 1
C33A C 0.0341(15) 0.3740(19) 0.1570(16) 0.130(8) Uani 0.594(10) 1 d PD C 1
H33A H -0.0185 0.2919 0.1220 0.194 Uiso 0.594(10) 1 calc PR C 1
H33B H -0.0076 0.4167 0.1350 0.194 Uiso 0.594(10) 1 calc PR C 1
H33C H 0.0431 0.3937 0.2161 0.194 Uiso 0.594(10) 1 calc PR C 1
C35A C 0.160(3) 0.3797(19) 0.0632(10) 0.139(10) Uani 0.594(10) 1 d PD C 1
H35A H 0.1178 0.2969 0.0279 0.208 Uiso 0.594(10) 1 calc PR C 1
H35B H 0.2469 0.4097 0.0638 0.208 Uiso 0.594(10) 1 calc PR C 1
H35C H 0.1098 0.4159 0.0397 0.208 Uiso 0.594(10) 1 calc PR C 1
C30B C 0.175(6) 0.505(2) 0.223(2) 0.125(14) Uani 0.406(10) 1 d PD C 2
H30D H 0.1368 0.5474 0.1983 0.187 Uiso 0.406(10) 1 calc PR C 2
H30E H 0.2643 0.5546 0.2626 0.187 Uiso 0.406(10) 1 calc PR C 2
H30F H 0.1255 0.4773 0.2538 0.187 Uiso 0.406(10) 1 calc PR C 2
C33B C 0.039(2) 0.326(2) 0.0796(18) 0.130(8) Uani 0.406(10) 1 d PD C 2
H33D H 0.0481 0.2638 0.0384 0.194 Uiso 0.406(10) 1 calc PR C 2
H33E H 0.0084 0.3688 0.0517 0.194 Uiso 0.406(10) 1 calc PR C 2
H33F H -0.0229 0.2934 0.1015 0.194 Uiso 0.406(10) 1 calc PR C 2
C35B C 0.268(2) 0.460(2) 0.1211(17) 0.139(10) Uani 0.406(10) 1 d PD C 2
H35D H 0.2704 0.4005 0.0742 0.208 Uiso 0.406(10) 1 calc PR C 2
H35E H 0.3536 0.5038 0.1676 0.208 Uiso 0.406(10) 1 calc PR C 2
H35F H 0.2417 0.5118 0.1007 0.208 Uiso 0.406(10) 1 calc PR C 2
C17 C 0.4395(8) -0.1806(7) 0.2290(5) 0.072(2) Uani 1 1 d . . .
H17A H 0.3707 -0.2232 0.2418 0.108 Uiso 1 1 calc R . .
H17B H 0.5018 -0.1113 0.2806 0.108 Uiso 1 1 calc R . .
H17C H 0.4832 -0.2283 0.2090 0.108 Uiso 1 1 calc R . .
C18 C 0.3165(5) -0.0694(5) 0.1895(4) 0.0307(14) Uani 1 1 d . . .
C19 C 0.6161(6) 0.1988(6) 0.5758(4) 0.0528(19) Uani 1 1 d . . .
H19A H 0.5433 0.1242 0.5508 0.079 Uiso 1 1 calc R . .
H19B H 0.5976 0.2569 0.6133 0.079 Uiso 1 1 calc R . .
H19C H 0.6941 0.1959 0.6090 0.079 Uiso 1 1 calc R . .
C20 C 0.1514(6) 0.4011(6) 0.5207(4) 0.0522(19) Uani 1 1 d . . .
H20A H 0.0861 0.4247 0.5347 0.078 Uiso 1 1 calc R . .
H20B H 0.2169 0.4646 0.5203 0.078 Uiso 1 1 calc R . .
H20C H 0.1922 0.3792 0.5634 0.078 Uiso 1 1 calc R . .
C21 C 0.7496(6) 0.3441(5) 0.5403(4) 0.0509(19) Uani 1 1 d . . .
H21A H 0.8270 0.3439 0.5768 0.076 Uiso 1 1 calc R . .
H21B H 0.7300 0.4046 0.5739 0.076 Uiso 1 1 calc R . .
H21C H 0.7647 0.3581 0.4931 0.076 Uiso 1 1 calc R . .
N1S N 0.6088(6) 0.6740(5) 0.3705(4) 0.0633(18) Uani 1 1 d . . .
C22 C 0.6625(6) 0.1353(5) 0.4459(4) 0.055(2) Uani 1 1 d . . .
H22A H 0.5899 0.0612 0.4236 0.082 Uiso 1 1 calc R . .
H22B H 0.7417 0.1333 0.4781 0.082 Uiso 1 1 calc R . .
H22C H 0.6720 0.1517 0.3984 0.082 Uiso 1 1 calc R . .
C2S C 0.7365(7) 0.8924(5) 0.4406(4) 0.0542(19) Uani 1 1 d . . .
H2S1 H 0.6998 0.9277 0.4789 0.081 Uiso 1 1 calc R . .
H2S2 H 0.7308 0.9199 0.3966 0.081 Uiso 1 1 calc R . .
H2S3 H 0.8271 0.9128 0.4733 0.081 Uiso 1 1 calc R . .
C23 C -0.0212(7) 0.2015(6) 0.4286(6) 0.086(3) Uani 1 1 d . . .
H23A H -0.0839 0.2287 0.4436 0.129 Uiso 1 1 calc R . .
H23B H 0.0142 0.1744 0.4693 0.129 Uiso 1 1 calc R . .
H23C H -0.0638 0.1387 0.3710 0.129 Uiso 1 1 calc R . .
C24 C 0.2824(7) -0.2560(6) 0.0810(5) 0.071(2) Uani 1 1 d . . .
H24A H 0.2146 -0.2972 0.0953 0.106 Uiso 1 1 calc R . .
H24B H 0.3239 -0.3051 0.0597 0.106 Uiso 1 1 calc R . .
H24C H 0.2443 -0.2349 0.0369 0.106 Uiso 1 1 calc R . .
C25 C 0.4884(8) -0.0839(7) 0.1397(6) 0.087(3) Uani 1 1 d . . .
H25A H 0.5318 -0.1321 0.1203 0.131 Uiso 1 1 calc R . .
H25B H 0.5508 -0.0141 0.1909 0.131 Uiso 1 1 calc R . .
H25C H 0.4511 -0.0640 0.0947 0.131 Uiso 1 1 calc R . .
C27 C 0.0341(7) 0.3380(6) 0.3649(5) 0.063(2) Uani 1 1 d . . .
H27A H -0.0316 0.3635 0.3762 0.095 Uiso 1 1 calc R . .
H27B H -0.0044 0.2744 0.3078 0.095 Uiso 1 1 calc R . .
H27C H 0.1046 0.4013 0.3681 0.095 Uiso 1 1 calc R . .
H12A H 0.562(4) 0.527(5) 0.464(2) 0.076 Uiso 1 1 d D . .
H12B H 0.524(7) 0.533(5) 0.391(4) 0.076 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
O14 Fe2 O3 98.49(15) . .
O14 Fe2 O9 98.18(15) . .
O3 Fe2 O9 90.43(15) . .
O14 Fe2 O1 96.34(15) . .
O3 Fe2 O1 87.75(15) . .
O9 Fe2 O1 165.47(15) . .
O14 Fe2 O13 92.22(15) . .
O3 Fe2 O13 169.26(15) . .
O9 Fe2 O13 88.88(15) . .
O1 Fe2 O13 90.24(14) . .
O14 Fe2 O12 175.39(16) . .
O3 Fe2 O12 86.01(15) . .
O9 Fe2 O12 82.68(16) . .
O1 Fe2 O12 82.82(15) . .
O13 Fe2 O12 83.26(15) . .
O14 Co1 O11 94.64(14) . .
O14 Co1 O4 96.56(14) . .
O11 Co1 O4 88.29(15) . .
O14 Co1 O8 95.60(14) . .
O11 Co1 O8 169.57(15) . .
O4 Co1 O8 88.57(15) . .
O14 Co1 N1 171.54(16) . .
O11 Co1 N1 85.44(16) . .
O4 Co1 N1 91.90(16) . .
O8 Co1 N1 84.73(15) . .
O14 Co1 N2 95.06(15) . .
O11 Co1 N2 99.96(16) . .
O4 Co1 N2 165.16(16) . .
O8 Co1 N2 81.12(15) . .
N1 Co1 N2 76.61(16) . .
O14 Fe1 O10 103.07(15) . .
O14 Fe1 O5 96.29(15) . .
O10 Fe1 O5 89.55(15) . .
O14 Fe1 O2 89.50(15) . .
O10 Fe1 O2 91.20(15) . .
O5 Fe1 O2 173.83(15) . .
O14 Fe1 O6 102.82(16) . .
O10 Fe1 O6 153.99(16) . .
O5 Fe1 O6 90.07(16) . .
O2 Fe1 O6 86.57(15) . .
O14 Fe1 O7 163.62(15) . .
O10 Fe1 O7 92.45(15) . .
O5 Fe1 O7 88.92(15) . .
O2 Fe1 O7 84.93(15) . .
O6 Fe1 O7 61.53(15) . .
O14 Fe1 C4 133.84(18) . .
O10 Fe1 C4 122.90(18) . .
O5 Fe1 C4 88.57(17) . .
O2 Fe1 C4 85.87(17) . .
O6 Fe1 C4 31.09(16) . .
O7 Fe1 C4 30.46(16) . .
C7 O1 Fe2 130.4(4) . .
C13 O2 Fe1 126.7(3) . .
C9 O3 Fe2 135.4(4) . .
C9 O4 Co1 124.5(4) . .
C18 O5 Fe1 126.6(4) . .
C4 O6 Fe1 91.1(3) . .
C4 O7 Fe1 87.5(3) . .
C6 O8 Co1 132.3(4) . .
C6 O9 Fe2 126.5(4) . .
C7 O10 Fe1 126.7(3) . .
C18 O11 Co1 129.9(4) . .
C2 N2 C15 115.9(5) . .
C2 N2 Co1 113.8(3) . .
C15 N2 Co1 129.7(4) . .
C13 O13 Fe2 128.0(3) . .
Fe1 O14 Fe2 121.59(19) . .
Fe1 O14 Co1 120.98(18) . .
Fe2 O14 Co1 115.86(17) . .
C2 N1 C3 115.7(5) 2 .
C2 N1 Co1 116.0(3) 2 .
C3 N1 Co1 128.2(4) . .
C16A C1 C32B 133.6(13) . .
C16A C1 C32A 111.0(10) . .
C32B C1 C32A 38.6(12) . .
C16A C1 C9 112.9(6) . .
C32B C1 C9 112.0(13) . .
C32A C1 C9 112.1(8) . .
C16A C1 C29B 63.9(12) . .
C32B C1 C29B 112.3(15) . .
C32A C1 C29B 138.0(12) . .
C9 C1 C29B 107.4(10) . .
C16A C1 C16B 46.2(8) . .
C32B C1 C16B 112.2(14) . .
C32A C1 C16B 75.0(10) . .
C9 C1 C16B 102.6(8) . .
C29B C1 C16B 109.9(14) . .
C16A C1 C29A 108.0(9) . .
C32B C1 C29A 70.2(12) . .
C32A C1 C29A 107.2(10) . .
C9 C1 C29A 105.3(7) . .
C29B C1 C29A 47.2(11) . .
C16B C1 C29A 148.4(10) . .
N2 C2 N1 127.0(5) . 2
N2 C2 C2 117.1(6) . 2
N1 C2 C2 115.9(6) 2 2
N1 C3 C5 121.9(5) . .
O7 C4 O6 119.8(5) . .
O7 C4 C11 122.0(5) . .
O6 C4 C11 118.2(5) . .
O7 C4 Fe1 62.0(3) . .
O6 C4 Fe1 57.9(3) . .
C11 C4 Fe1 175.5(4) . .
C3 C5 C15 117.9(5) . 2
O8 C6 O9 126.3(5) . .
O8 C6 C12 116.3(5) . .
O9 C6 C12 117.5(5) . .
O1 C7 O10 125.8(5) . .
O1 C7 C8 118.5(5) . .
O10 C7 C8 115.7(5) . .
C21 C8 C19 111.7(5) . .
C21 C8 C7 111.2(5) . .
C19 C8 C7 110.8(5) . .
C21 C8 C22 109.6(5) . .
C19 C8 C22 108.3(5) . .
C7 C8 C22 104.9(5) . .
O4 C9 O3 126.3(5) . .
O4 C9 C1 117.1(5) . .
O3 C9 C1 116.6(5) . .
C25 C10 C17 109.5(6) . .
C25 C10 C24 110.3(6) . .
C17 C10 C24 109.5(6) . .
C25 C10 C18 107.3(5) . .
C17 C10 C18 111.8(5) . .
C24 C10 C18 108.5(5) . .
C28A C11 C28B 29(4) . .
C28A C11 C4 107.8(7) . .
C28B C11 C4 99(4) . .
C28A C11 C31A 140(3) . .
C28B C11 C31A 156(5) . .
C4 C11 C31A 104(2) . .
C28A C11 C26B 116.5(11) . .
C28B C11 C26B 96(5) . .
C4 C11 C26B 109.6(6) . .
C31A C11 C26B 73(3) . .
C28A C11 C31B 105.2(11) . .
C28B C11 C31B 133(4) . .
C4 C11 C31B 110.6(6) . .
C31A C11 C31B 39(3) . .
C26B C11 C31B 107.0(7) . .
C28A C11 C26A 80(3) . .
C28B C11 C26A 57(5) . .
C4 C11 C26A 110(2) . .
C31A C11 C26A 111(3) . .
C26B C11 C26A 39(3) . .
C31B C11 C26A 135(2) . .
C30B C12 C30A 34(2) . .
C30B C12 C35A 133.1(18) . .
C30A C12 C35A 110.2(13) . .
C30B C12 C6 111(2) . .
C30A C12 C6 113.0(14) . .
C35A C12 C6 112.7(7) . .
C30B C12 C33B 117(3) . .
C30A C12 C33B 135.0(18) . .
C35A C12 C33B 61.3(13) . .
C6 C12 C33B 110.3(11) . .
C30B C12 C35B 103.9(18) . .
C30A C12 C35B 70.5(13) . .
C35A C12 C35B 49.6(11) . .
C6 C12 C35B 103.6(10) . .
C33B C12 C35B 110.3(15) . .
C30B C12 C33A 72(2) . .
C30A C12 C33A 103.4(15) . .
C35A C12 C33A 110.9(12) . .
C6 C12 C33A 106.1(8) . .
C33B C12 C33A 52.3(12) . .
C35B C12 C33A 149.6(11) . .
O13 C13 O2 125.8(5) . .
O13 C13 C14 117.4(5) . .
O2 C13 C14 116.8(5) . .
N1S C1S C2S 178.7(8) . .
C23 C14 C13 111.0(5) . .
C23 C14 C20 110.7(6) . .
C13 C14 C20 110.2(5) . .
C23 C14 C27 110.2(6) . .
C13 C14 C27 106.1(5) . .
C20 C14 C27 108.4(5) . .
N2 C15 C5 121.6(5) . 2
O11 C18 O5 125.6(5) . .
O11 C18 C10 117.3(5) . .
O5 C18 C10 117.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 O14 1.843(3) .
Fe2 O3 2.007(4) .
Fe2 O9 2.018(4) .
Fe2 O1 2.052(4) .
Fe2 O13 2.063(3) .
Fe2 O12 2.127(4) .
Co1 O14 1.999(3) .
Co1 O11 2.053(4) .
Co1 O4 2.060(4) .
Co1 O8 2.086(4) .
Co1 N1 2.130(4) .
Co1 N2 2.188(4) .
Fe1 O14 1.837(3) .
Fe1 O10 1.972(4) .
Fe1 O5 2.008(4) .
Fe1 O2 2.074(4) .
Fe1 O6 2.086(4) .
Fe1 O7 2.177(4) .
Fe1 C4 2.464(6) .
O1 C7 1.245(6) .
O2 C13 1.264(6) .
O3 C9 1.259(6) .
O4 C9 1.254(6) .
O5 C18 1.265(6) .
O6 C4 1.272(6) .
O7 C4 1.250(6) .
O8 C6 1.251(6) .
O9 C6 1.257(6) .
O10 C7 1.273(6) .
O11 C18 1.246(7) .
N2 C2 1.328(6) .
N2 C15 1.343(6) .
O13 C13 1.263(6) .
N1 C2 1.338(6) 2
N1 C3 1.350(7) .
C1 C16A 1.512(11) .
C1 C32B 1.512(16) .
C1 C32A 1.529(12) .
C1 C9 1.533(8) .
C1 C29B 1.539(17) .
C1 C16B 1.542(16) .
C1 C29A 1.574(14) .
C2 N1 1.338(6) 2
C2 C2 1.488(10) 2
C3 C5 1.362(7) .
C4 C11 1.525(8) .
C5 C15 1.386(7) 2
C6 C12 1.529(8) .
C7 C8 1.533(8) .
C8 C21 1.518(8) .
C8 C19 1.525(8) .
C8 C22 1.542(8) .
C10 C25 1.512(9) .
C10 C17 1.512(9) .
C10 C24 1.525(9) .
C10 C18 1.542(8) .
C11 C28A 1.507(10) .
C11 C28B 1.51(2) .
C11 C31A 1.53(2) .
C11 C26B 1.527(10) .
C11 C31B 1.537(10) .
C11 C26A 1.54(2) .
C12 C30B 1.490(19) .
C12 C30A 1.508(15) .
C12 C35A 1.520(13) .
C12 C33B 1.531(18) .
C12 C35B 1.542(18) .
C12 C33A 1.559(14) .
C13 C14 1.540(7) .
C1S N1S 1.119(8) .
C1S C2S 1.456(9) .
C14 C23 1.515(9) .
C14 C20 1.542(9) .
C14 C27 1.544(9) .
C15 C5 1.386(7) 2
