#------------------------------------------------------------------------------
#$Date: 2016-09-07 17:55:25 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086689.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_4086689
loop_
_publ_author_name
'Shepard, Scott M.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Redox-Switchable Hydroelementation of a Cobalt Complex Supported by a
 Ferrocene-Based Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2446
_journal_paper_doi               10.1021/acs.organomet.6b00317
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C40 H50 Co Fe N2 O2, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H59 Co Fe N2 O2'
_chemical_formula_weight         822.76
_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                 92.232(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.735(7)
_cell_length_b                   11.582(4)
_cell_length_c                   19.384(7)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      3.82
_cell_volume                     4203(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0576
_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)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                6446
_reflns_number_total             10790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00317_si_002.cif
_cod_data_source_block           pld1007m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4086689
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
Fe1 Fe 0.45593(2) 0.46042(4) 0.20521(2) 0.01529(12) Uani 1 1 d .
Co2 Co 0.65296(2) 0.49365(4) 0.229374(18) 0.01235(11) Uani 1 1 d .
O1 O 0.71279(11) 0.36157(18) 0.24358(9) 0.0156(5) Uani 1 1 d .
O2 O 0.70654(11) 0.63370(18) 0.22418(9) 0.0162(5) Uani 1 1 d .
N1 N 0.58554(13) 0.4434(2) 0.30148(11) 0.0124(5) Uani 1 1 d .
N2 N 0.59377(13) 0.5281(2) 0.14315(11) 0.0116(5) Uani 1 1 d .
C1 C 0.51149(16) 0.4736(3) 0.29660(13) 0.0139(6) Uani 1 1 d .
C2 C 0.45252(16) 0.3966(3) 0.30341(14) 0.0175(7) Uani 1 1 d .
H2 H 0.4556 0.3134 0.3169 0.021 Uiso 1 1 calc R
C3 C 0.38855(18) 0.4596(3) 0.28742(15) 0.0235(7) Uani 1 1 d .
H3 H 0.3388 0.4283 0.2870 0.028 Uiso 1 1 calc R
C4 C 0.40866(18) 0.5748(3) 0.27039(15) 0.0225(7) Uani 1 1 d .
H4 H 0.3752 0.6385 0.2561 0.027 Uiso 1 1 calc R
C5 C 0.48461(17) 0.5830(3) 0.27598(14) 0.0169(7) Uani 1 1 d .
H5 H 0.5137 0.6536 0.2673 0.020 Uiso 1 1 calc R
C6 C 0.51326(18) 0.3549(3) 0.14427(14) 0.0184(7) Uani 1 1 d .
H6 H 0.5494 0.2965 0.1606 0.022 Uiso 1 1 calc R
C7 C 0.52708(16) 0.4735(3) 0.12952(13) 0.0141(6) Uani 1 1 d .
C8 C 0.46074(18) 0.5266(3) 0.10749(15) 0.0210(7) Uani 1 1 d .
H8 H 0.4535 0.6090 0.0936 0.025 Uiso 1 1 calc R
C9 C 0.40739(18) 0.4397(3) 0.10974(15) 0.0271(8) Uani 1 1 d .
H9 H 0.3554 0.4515 0.0984 0.033 Uiso 1 1 calc RD
C10 C 0.43911(19) 0.3346(3) 0.13184(15) 0.0253(8) Uani 1 1 d .
H10 H 0.4137 0.2597 0.1384 0.030 Uiso 1 1 calc R
C11 C 0.60501(16) 0.3672(3) 0.34793(13) 0.0130(6) Uani 1 1 d .
H11 H 0.5706 0.3479 0.3807 0.016 Uiso 1 1 calc R
C12 C 0.67285(16) 0.3090(3) 0.35529(13) 0.0123(6) Uani 1 1 d .
C13 C 0.68537(16) 0.2464(3) 0.41732(13) 0.0130(6) Uani 1 1 d .
H13 H 0.6501 0.2472 0.4512 0.016 Uiso 1 1 calc R
C14 C 0.74723(16) 0.1841(3) 0.43001(13) 0.0134(6) Uani 1 1 d .
C15 C 0.79613(16) 0.1819(3) 0.37638(13) 0.0134(6) Uani 1 1 d .
H15 H 0.8387 0.1384 0.3839 0.016 Uiso 1 1 calc R
C16 C 0.78674(16) 0.2381(3) 0.31385(13) 0.0135(6) Uani 1 1 d .
C17 C 0.84181(16) 0.2260(3) 0.25761(13) 0.0151(6) Uani 1 1 d .
C18 C 0.90689(18) 0.1540(3) 0.28224(15) 0.0205(7) Uani 1 1 d .
H18A H 0.9298 0.1905 0.3230 0.031 Uiso 1 1 calc R
H18B H 0.9411 0.1498 0.2453 0.031 Uiso 1 1 calc R
H18C H 0.8913 0.0760 0.2941 0.031 Uiso 1 1 calc R
C19 C 0.87021(18) 0.3456(3) 0.23695(15) 0.0212(7) Uani 1 1 d .
H19A H 0.8309 0.3919 0.2168 0.032 Uiso 1 1 calc R
H19B H 0.9071 0.3361 0.2030 0.032 Uiso 1 1 calc R
H19C H 0.8907 0.3848 0.2779 0.032 Uiso 1 1 calc R
C20 C 0.80635(18) 0.1658(3) 0.19455(14) 0.0199(7) Uani 1 1 d .
H20A H 0.7898 0.0889 0.2079 0.030 Uiso 1 1 calc R
H20B H 0.8410 0.1582 0.1583 0.030 Uiso 1 1 calc R
H20C H 0.7655 0.2117 0.1773 0.030 Uiso 1 1 calc R
C21 C 0.76648(16) 0.1219(3) 0.49792(13) 0.0147(6) Uani 1 1 d .
C22 C 0.83526(17) 0.1763(3) 0.53000(14) 0.0177(7) Uani 1 1 d .
H22A H 0.8468 0.1401 0.5747 0.027 Uiso 1 1 calc R
H22B H 0.8279 0.2593 0.5365 0.027 Uiso 1 1 calc R
H22C H 0.8748 0.1641 0.4991 0.027 Uiso 1 1 calc R
C23 C 0.78115(18) -0.0068(3) 0.48593(16) 0.0224(7) Uani 1 1 d .
H23A H 0.7382 -0.0434 0.4654 0.034 Uiso 1 1 calc R
H23B H 0.7939 -0.0439 0.5301 0.034 Uiso 1 1 calc R
H23C H 0.8206 -0.0151 0.4546 0.034 Uiso 1 1 calc R
C24 C 0.70714(18) 0.1341(3) 0.54940(15) 0.0253(8) Uani 1 1 d .
H24A H 0.6628 0.1014 0.5294 0.038 Uiso 1 1 calc R
H24B H 0.6999 0.2160 0.5597 0.038 Uiso 1 1 calc R
H24C H 0.7208 0.0928 0.5920 0.038 Uiso 1 1 calc R
C25 C 0.72371(16) 0.3065(3) 0.30242(13) 0.0113(6) Uani 1 1 d .
C26 C 0.61226(16) 0.6097(3) 0.10095(13) 0.0133(6) Uani 1 1 d .
H26 H 0.5808 0.6232 0.0622 0.016 Uiso 1 1 calc R
C27 C 0.67449(16) 0.6808(3) 0.10647(13) 0.0112(6) Uani 1 1 d .
C28 C 0.68918(16) 0.7462(3) 0.04700(13) 0.0121(6) Uani 1 1 d .
H28 H 0.6572 0.7418 0.0079 0.014 Uiso 1 1 calc R
C29 C 0.74831(16) 0.8159(3) 0.04417(13) 0.0130(6) Uani 1 1 d .
C30 C 0.79381(16) 0.8208(3) 0.10410(13) 0.0133(6) Uani 1 1 d .
H30 H 0.8349 0.8687 0.1027 0.016 Uiso 1 1 calc R
C31 C 0.78282(16) 0.7612(3) 0.16455(13) 0.0140(6) Uani 1 1 d .
C32 C 0.72045(16) 0.6887(2) 0.16695(13) 0.0117(6) Uani 1 1 d .
C33 C 0.83545(17) 0.7703(3) 0.22692(13) 0.0164(6) Uani 1 1 d .
C34 C 0.86294(18) 0.6502(3) 0.24942(15) 0.0206(7) Uani 1 1 d .
H34A H 0.8854 0.6125 0.2105 0.031 Uiso 1 1 calc R
H34B H 0.8228 0.6031 0.2642 0.031 Uiso 1 1 calc R
H34C H 0.8981 0.6586 0.2879 0.031 Uiso 1 1 calc R
C35 C 0.90146(17) 0.8428(3) 0.21096(14) 0.0196(7) Uani 1 1 d .
H35A H 0.9273 0.8059 0.1739 0.029 Uiso 1 1 calc R
H35B H 0.9329 0.8484 0.2525 0.029 Uiso 1 1 calc R
H35C H 0.8863 0.9203 0.1964 0.029 Uiso 1 1 calc R
C36 C 0.79810(18) 0.8307(3) 0.28689(14) 0.0190(7) Uani 1 1 d .
H36A H 0.8312 0.8356 0.3272 0.028 Uiso 1 1 calc R
H36B H 0.7559 0.7862 0.2989 0.028 Uiso 1 1 calc R
H36C H 0.7836 0.9087 0.2726 0.028 Uiso 1 1 calc R
C37 C 0.76734(16) 0.8857(3) -0.01990(13) 0.0140(6) Uani 1 1 d .
C38 C 0.84018(17) 0.8438(3) -0.04361(14) 0.0189(7) Uani 1 1 d .
H38A H 0.8768 0.8586 -0.0072 0.028 Uiso 1 1 calc R
H38B H 0.8524 0.8852 -0.0856 0.028 Uiso 1 1 calc R
H38C H 0.8379 0.7608 -0.0532 0.028 Uiso 1 1 calc R
C39 C 0.7723(2) 1.0143(3) -0.00167(15) 0.0223(7) Uani 1 1 d .
H39A H 0.7257 1.0416 0.0128 0.033 Uiso 1 1 calc R
H39B H 0.7864 1.0581 -0.0422 0.033 Uiso 1 1 calc R
H39C H 0.8080 1.0255 0.0360 0.033 Uiso 1 1 calc R
C40 C 0.71239(17) 0.8699(3) -0.07952(13) 0.0176(7) Uani 1 1 d .
H40A H 0.7084 0.7877 -0.0911 0.026 Uiso 1 1 calc R
H40B H 0.7277 0.9130 -0.1199 0.026 Uiso 1 1 calc R
H40C H 0.6659 0.8988 -0.0658 0.026 Uiso 1 1 calc R
C1S C 0.4566(2) 0.5763(3) 0.46215(16) 0.0297(9) Uani 1 1 d .
H1S H 0.4270 0.6287 0.4365 0.036 Uiso 1 1 calc R
C2S C 0.4378(2) 0.4601(3) 0.46666(16) 0.0287(9) Uani 1 1 d .
H2S H 0.3954 0.4327 0.4437 0.034 Uiso 1 1 calc R
C3S C 0.4811(2) 0.3853(3) 0.50462(16) 0.0296(9) Uani 1 1 d .
H3S H 0.4679 0.3064 0.5080 0.036 Uiso 1 1 calc R
C4S C 0.0333(2) 0.5937(3) 0.5325(2) 0.0351(9) Uani 1 1 d .
H4S H 0.0558 0.6578 0.5548 0.042 Uiso 1 1 calc R
C5S C 0.0307(2) 0.5864(3) 0.4617(2) 0.0358(9) Uani 1 1 d .
H5S H 0.0518 0.6453 0.4353 0.043 Uiso 1 1 calc R
C6S C -0.0029(2) 0.4928(3) 0.4284(2) 0.0346(9) Uani 1 1 d .
H6S H -0.0050 0.4884 0.3795 0.042 Uiso 1 1 calc R
C7S C -0.0073(2) 0.5076(4) 0.0706(2) 0.0444(11) Uani 1 1 d .
H7S H -0.0120 0.5129 0.1191 0.053 Uiso 1 1 calc R
C8S C 0.0259(2) 0.4116(4) 0.0418(3) 0.0464(11) Uani 1 1 d .
H8S H 0.0433 0.3508 0.0707 0.056 Uiso 1 1 calc R
C9S C 0.0331(2) 0.4054(4) -0.0275(3) 0.0447(11) Uani 1 1 d .
H9S H 0.0561 0.3405 -0.0467 0.054 Uiso 1 1 calc R
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
C1 Fe1 C7 107.31(12) . .
C1 Fe1 C5 40.81(12) . .
C7 Fe1 C5 105.80(12) . .
C1 Fe1 C6 106.75(13) . .
C7 Fe1 C6 41.22(12) . .
C5 Fe1 C6 132.83(13) . .
C1 Fe1 C9 175.00(13) . .
C7 Fe1 C9 68.61(13) . .
C5 Fe1 C9 142.17(14) . .
C6 Fe1 C9 68.30(14) . .
C1 Fe1 C2 41.13(12) . .
C7 Fe1 C2 138.28(13) . .
C5 Fe1 C2 68.96(13) . .
C6 Fe1 C2 111.07(13) . .
C9 Fe1 C2 140.48(14) . .
C1 Fe1 C8 137.81(13) . .
C7 Fe1 C8 41.27(13) . .
C5 Fe1 C8 110.07(13) . .
C6 Fe1 C8 69.18(13) . .
C9 Fe1 C8 40.60(13) . .
C2 Fe1 C8 178.92(14) . .
C1 Fe1 C10 136.04(14) . .
C7 Fe1 C10 68.83(12) . .
C5 Fe1 C10 173.48(13) . .
C6 Fe1 C10 40.66(13) . .
C9 Fe1 C10 40.38(14) . .
C2 Fe1 C10 112.28(13) . .
C8 Fe1 C10 68.63(14) . .
C1 Fe1 C4 68.45(13) . .
C7 Fe1 C4 135.09(13) . .
C5 Fe1 C4 40.84(13) . .
C6 Fe1 C4 173.66(14) . .
C9 Fe1 C4 116.43(15) . .
C2 Fe1 C4 68.34(13) . .
C8 Fe1 C4 111.28(14) . .
C10 Fe1 C4 145.67(14) . .
C1 Fe1 C3 68.61(13) . .
C7 Fe1 C3 174.51(14) . .
C5 Fe1 C3 68.70(13) . .
C6 Fe1 C3 142.66(13) . .
C9 Fe1 C3 115.66(14) . .
C2 Fe1 C3 40.55(12) . .
C8 Fe1 C3 139.76(14) . .
C10 Fe1 C3 116.64(14) . .
C4 Fe1 C3 40.52(14) . .
O1 Co2 O2 112.37(10) . .
O1 Co2 N1 92.80(9) . .
O2 Co2 N1 128.97(9) . .
O1 Co2 N2 125.51(9) . .
O2 Co2 N2 93.52(9) . .
N1 Co2 N2 107.17(10) . .
C25 O1 Co2 125.72(17) . .
C32 O2 Co2 125.25(18) . .
C11 N1 C1 117.2(2) . .
C11 N1 Co2 120.7(2) . .
C1 N1 Co2 121.20(18) . .
C26 N2 C7 117.4(3) . .
C26 N2 Co2 120.9(2) . .
C7 N2 Co2 121.37(18) . .
C5 C1 C2 108.5(3) . .
C5 C1 N1 124.9(3) . .
C2 C1 N1 126.3(3) . .
C5 C1 Fe1 69.84(17) . .
C2 C1 Fe1 70.18(17) . .
N1 C1 Fe1 120.22(18) . .
C3 C2 C1 107.9(3) . .
C3 C2 Fe1 70.70(17) . .
C1 C2 Fe1 68.69(16) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
Fe1 C2 H2 126.1 . .
C2 C3 C4 107.5(3) . .
C2 C3 Fe1 68.75(16) . .
C4 C3 Fe1 69.14(17) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
Fe1 C3 H3 126.2 . .
C5 C4 C3 108.4(3) . .
C5 C4 Fe1 68.70(17) . .
C3 C4 Fe1 70.34(18) . .
C5 C4 H4 125.8 . .
C3 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C1 C5 C4 107.8(3) . .
C1 C5 Fe1 69.35(18) . .
C4 C5 Fe1 70.46(19) . .
C1 C5 H5 126.1 . .
C4 C5 H5 126.1 . .
Fe1 C5 H5 126.1 . .
C10 C6 C7 108.0(3) . .
C10 C6 Fe1 70.29(19) . .
C7 C6 Fe1 69.04(17) . .
C10 C6 H6 126.0 . .
C7 C6 H6 126.0 . .
Fe1 C6 H6 126.0 . .
N2 C7 C6 123.9(3) . .
N2 C7 C8 127.7(3) . .
C6 C7 C8 108.0(3) . .
N2 C7 Fe1 119.94(18) . .
C6 C7 Fe1 69.74(16) . .
C8 C7 Fe1 70.20(17) . .
C9 C8 C7 106.9(3) . .
C9 C8 Fe1 69.53(17) . .
C7 C8 Fe1 68.52(16) . .
C9 C8 H8 126.6 . .
C7 C8 H8 126.6 . .
Fe1 C8 H8 126.6 . .
C10 C9 C8 109.3(3) . .
C10 C9 Fe1 70.11(18) . .
C8 C9 Fe1 69.87(18) . .
C10 C9 H9 125.3 . .
C8 C9 H9 125.3 . .
Fe1 C9 H9 125.3 . .
C9 C10 C6 107.8(3) . .
C9 C10 Fe1 69.5(2) . .
C6 C10 Fe1 69.04(18) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
N1 C11 C12 127.4(2) . .
N1 C11 H11 116.3 . .
C12 C11 H11 116.3 . .
C13 C12 C25 120.4(3) . .
C13 C12 C11 116.1(2) . .
C25 C12 C11 123.3(2) . .
C14 C13 C12 122.0(2) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C13 C14 C15 116.3(2) . .
C13 C14 C21 124.6(2) . .
C15 C14 C21 119.1(3) . .
C16 C15 C14 125.0(3) . .
C16 C15 H15 117.5 . .
C14 C15 H15 117.5 . .
C15 C16 C25 118.2(2) . .
C15 C16 C17 120.9(3) . .
C25 C16 C17 120.9(2) . .
C20 C17 C16 108.9(2) . .
C20 C17 C18 108.3(3) . .
C16 C17 C18 112.1(2) . .
C20 C17 C19 110.1(2) . .
C16 C17 C19 110.5(2) . .
C18 C17 C19 106.9(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C14 111.4(3) . .
C24 C21 C23 109.1(2) . .
C14 C21 C23 111.4(2) . .
C24 C21 C22 108.4(2) . .
C14 C21 C22 108.6(2) . .
C23 C21 C22 107.8(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C25 C12 121.8(3) . .
O1 C25 C16 120.1(2) . .
C12 C25 C16 118.0(2) . .
N2 C26 C27 127.3(3) . .
N2 C26 H26 116.3 . .
C27 C26 H26 116.3 . .
C28 C27 C26 115.6(3) . .
C28 C27 C32 120.2(3) . .
C26 C27 C32 124.2(2) . .
C29 C28 C27 122.0(3) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C30 116.9(2) . .
C28 C29 C37 123.7(3) . .
C30 C29 C37 119.4(3) . .
C31 C30 C29 124.8(3) . .
C31 C30 H30 117.6 . .
C29 C30 H30 117.6 . .
C30 C31 C32 117.8(3) . .
C30 C31 C33 121.4(3) . .
C32 C31 C33 120.8(2) . .
O2 C32 C27 121.9(3) . .
O2 C32 C31 119.8(2) . .
C27 C32 C31 118.3(2) . .
C31 C33 C35 112.1(2) . .
C31 C33 C34 111.0(3) . .
C35 C33 C34 106.7(3) . .
C31 C33 C36 109.1(3) . .
C35 C33 C36 107.2(3) . .
C34 C33 C36 110.6(2) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C40 C37 C39 108.9(3) . .
C40 C37 C29 112.2(2) . .
C39 C37 C29 109.8(2) . .
C40 C37 C38 108.4(2) . .
C39 C37 C38 109.3(3) . .
C29 C37 C38 108.2(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C3S C1S C2S 119.4(4) 3_666 .
C3S C1S H1S 120.3 3_666 .
C2S C1S H1S 120.3 . .
C3S C2S C1S 119.7(3) . .
C3S C2S H2S 120.2 . .
C1S C2S H2S 120.2 . .
C2S C3S C1S 120.9(4) . 3_666
C2S C3S H3S 119.5 . .
C1S C3S H3S 119.5 3_666 .
C5S C4S C6S 120.0(4) . 3_566
C5S C4S H4S 120.0 . .
C6S C4S H4S 120.0 3_566 .
C4S C5S C6S 120.4(4) . .
C4S C5S H5S 119.8 . .
C6S C5S H5S 119.8 . .
C4S C6S C5S 119.5(4) 3_566 .
C4S C6S H6S 120.2 3_566 .
C5S C6S H6S 120.2 . .
C9S C7S C8S 119.2(4) 3_565 .
C9S C7S H7S 120.4 3_565 .
C8S C7S H7S 120.4 . .
C9S C8S C7S 119.9(4) . .
C9S C8S H8S 120.0 . .
C7S C8S H8S 120.0 . .
C8S C9S C7S 120.9(4) . 3_565
C8S C9S H9S 119.5 . .
C7S C9S H9S 119.5 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 2.025(3) .
Fe1 C7 2.026(3) .
Fe1 C5 2.032(3) .
Fe1 C6 2.035(3) .
Fe1 C9 2.044(3) .
Fe1 C2 2.045(3) .
Fe1 C8 2.049(3) .
Fe1 C10 2.052(3) .
Fe1 C4 2.055(3) .
Fe1 C3 2.071(3) .
Co2 O1 1.910(2) .
Co2 O2 1.912(2) .
Co2 N1 2.006(2) .
Co2 N2 2.010(2) .
O1 C25 1.316(3) .
O2 C32 1.314(3) .
N1 C11 1.302(4) .
N1 C1 1.431(4) .
N2 C26 1.305(4) .
N2 C7 1.416(4) .
C1 C5 1.415(4) .
C1 C2 1.430(4) .
C2 C3 1.427(5) .
C2 H2 1.0000 .
C3 C4 1.429(5) .
C3 H3 1.0000 .
C4 C5 1.426(5) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C10 1.420(5) .
C6 C7 1.430(4) .
C6 H6 1.0000 .
C7 C8 1.436(5) .
C8 C9 1.420(5) .
C8 H8 1.0000 .
C9 C10 1.414(5) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 C12 1.441(4) .
C11 H11 0.9500 .
C12 C13 1.416(4) .
C12 C25 1.427(4) .
C13 C14 1.379(4) .
C13 H13 0.9500 .
C14 C15 1.413(4) .
C14 C21 1.531(4) .
C15 C16 1.381(4) .
C15 H15 0.9500 .
C16 C25 1.432(4) .
C16 C17 1.536(4) .
C17 C20 1.536(4) .
C17 C18 1.538(4) .
C17 C19 1.543(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C24 1.529(4) .
C21 C23 1.535(4) .
C21 C22 1.543(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.428(4) .
C26 H26 0.9500 .
C27 C28 1.416(4) .
C27 C32 1.430(4) .
C28 C29 1.373(4) .
C28 H28 0.9500 .
C29 C30 1.415(4) .
C29 C37 1.535(4) .
C30 C31 1.383(4) .
C30 H30 0.9500 .
C31 C32 1.441(4) .
C31 C33 1.534(4) .
C33 C35 1.536(4) .
C33 C34 1.540(4) .
C33 C36 1.547(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C40 1.529(4) .
C37 C39 1.533(4) .
C37 C38 1.536(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C1S C3S 1.384(5) 3_666
C1S C2S 1.395(5) .
C1S H1S 0.9500 .
C2S C3S 1.379(5) .
C2S H2S 0.9500 .
C3S C1S 1.384(5) 3_666
C3S H3S 0.9500 .
C4S C5S 1.373(5) .
C4S C6S 1.391(5) 3_566
C4S H4S 0.9500 .
C5S C6S 1.399(6) .
C5S H5S 0.9500 .
C6S C4S 1.391(5) 3_566
C6S H6S 0.9500 .
C7S C9S 1.384(6) 3_565
C7S C8S 1.401(6) .
C7S H7S 0.9500 .
C8S C9S 1.358(6) .
C8S H8S 0.9500 .
C9S C7S 1.384(6) 3_565
C9S H9S 0.9500 .
