#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130918.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_7130918
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Li, Cheng-Yao'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 Catalytic O2 Activation toward Oxidative N-S Bond Formation by a Thiolato
 Fe(III) Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05375F
_journal_year                    2022
_chemical_formula_sum            'C36 H43 Fe N6 O3 S2 a'
_chemical_formula_weight         727.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.532(3)
_cell_angle_beta                 99.093(3)
_cell_angle_gamma                108.092(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1106(7)
_cell_length_b                   12.3582(6)
_cell_length_c                   13.7051(8)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.48
_cell_volume                     1725.74(18)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5254
_reflns_number_total             6088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        1725.74(17)
_cod_original_formula_sum        'C36 H43 Fe N6 O3a S2'
_cod_database_code               7130918
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6062(2) 0.6297(2) 0.74793(18) 0.0260(5) Uani 1 1 d . . . . .
H1 H 0.574563 0.593357 0.669921 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5963(2) 0.5499(2) 0.7977(2) 0.0339(6) Uani 1 1 d . . . . .
H2 H 0.558771 0.460328 0.755066 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6423(2) 0.6035(2) 0.9116(2) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.637225 0.551107 0.948430 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6956(2) 0.7339(2) 0.97058(19) 0.0303(5) Uani 1 1 d . . . . .
H4 H 0.728274 0.772298 1.048604 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7011(2) 0.8088(2) 0.91522(17) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.7527(2) 0.9510(2) 0.97160(17) 0.0275(5) Uani 1 1 d . . . . .
H6A H 0.729234 0.980638 1.039578 0.033 Uiso 1 1 calc R U . . .
H6B H 0.842888 0.985656 0.992227 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6932(2) 1.10536(19) 0.94332(18) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.6250(2) 1.14529(19) 0.86942(18) 0.0233(5) Uani 1 1 d . . . . .
C9 C 0.5585(2) 1.2140(2) 0.91512(19) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.562038 1.236787 0.990053 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4879(2) 1.2496(2) 0.8538(2) 0.0333(6) Uani 1 1 d . . . . .
H10 H 0.444515 1.297418 0.886942 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4804(2) 1.2157(2) 0.7443(2) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.430249 1.238136 0.701339 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5464(2) 1.1490(2) 0.6975(2) 0.0328(6) Uani 1 1 d . . . . .
H12 H 0.541052 1.125247 0.622049 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6208(2) 1.11630(19) 0.75996(19) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.4309(2) 0.86098(19) 0.75968(18) 0.0237(5) Uani 1 1 d . . . . .
H14 H 0.466598 0.899262 0.837379 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3099(2) 0.8331(2) 0.7184(2) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.262022 0.850561 0.766062 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2589(2) 0.7785(2) 0.6046(2) 0.0385(6) Uani 1 1 d . . . . .
H16 H 0.175664 0.760116 0.573163 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3300(2) 0.7512(2) 0.5379(2) 0.0344(6) Uani 1 1 d . . . . .
H17 H 0.296271 0.714052 0.460023 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4509(2) 0.7782(2) 0.58504(18) 0.0261(5) Uani 1 1 d . . . . .
C19 C 0.5337(2) 0.7455(3) 0.52003(19) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.491412 0.657406 0.460797 0.041 Uiso 1 1 calc R U . . .
H19B H 0.556884 0.803408 0.485523 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7002(2) 0.6889(2) 0.54267(18) 0.0288(5) Uani 1 1 d . . . . .
C21 C 0.8079(2) 0.6836(2) 0.60991(18) 0.0248(5) Uani 1 1 d . . . . .
C22 C 0.8298(2) 0.5742(2) 0.5603(2) 0.0337(6) Uani 1 1 d . . . . .
H22 H 0.775422 0.508867 0.490640 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9291(3) 0.5589(2) 0.6106(2) 0.0368(6) Uani 1 1 d . . . . .
H23 H 0.941988 0.483720 0.575961 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0088(2) 0.6540(2) 0.7112(2) 0.0354(6) Uani 1 1 d . . . . .
H24 H 1.077418 0.645011 0.745994 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9888(2) 0.7618(2) 0.7609(2) 0.0305(5) Uani 1 1 d . . . . .
H25 H 1.044434 0.826639 0.830292 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8893(2) 0.7791(2) 0.71283(18) 0.0237(5) Uani 1 1 d . . . . .
C27 C 0.2902(2) 0.4714(2) 0.8114(2) 0.0342(6) Uani 1 1 d . . . . .
C28 C 0.2984(3) 0.5660(3) 0.7710(2) 0.0463(7) Uani 1 1 d . . . . .
H28A H 0.276644 0.631688 0.819342 0.069 Uiso 1 1 calc R U . . .
H28B H 0.242108 0.525474 0.696036 0.069 Uiso 1 1 calc R U . . .
H28C H 0.382066 0.604834 0.770374 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0644(6) -0.0683(7) 0.4383(4) 0.0394(18) Uani 0.462(7) 1 d D . P A 2
H29A H 1.058(8) -0.057(8) 0.370(4) 0.059 Uiso 0.462(7) 1 d D U P A 2
H29B H 1.153(2) -0.028(8) 0.482(6) 0.059 Uiso 0.462(7) 1 d D U P A 2
C30 C 1.0665(5) 0.1420(5) 0.5249(5) 0.0480(17) Uani 0.538(7) 1 d D . P A 1
H30A H 1.153(2) 0.171(6) 0.569(5) 0.072 Uiso 0.538(7) 1 d D U P A 1
H30B H 1.049(6) 0.148(6) 0.454(3) 0.072 Uiso 0.538(7) 1 d D U P A 1
C31 C 1.0072(4) 0.2233(3) 0.5944(3) 0.0753(12) Uani 1 1 d . . . . .
H31A H 1.027801 0.230916 0.669411 0.113 Uiso 1 1 calc R U . A 1
H31B H 0.918361 0.182445 0.560764 0.113 Uiso 1 1 calc R U . A 1
H31C H 1.037944 0.307969 0.597139 0.113 Uiso 1 1 calc R U . A 1
C32 C 0.8664(5) -0.0453(5) 0.4355(4) 0.0386(14) Uani 0.528(6) 1 d D . P A 1
H32A H 0.841(6) -0.126(3) 0.443(5) 0.058 Uiso 0.528(6) 1 d D U P A 1
H32B H 0.845(6) 0.015(7) 0.493(5) 0.058 Uiso 0.528(6) 1 d D U P A 1
C33 C 0.9995(5) 0.0050(5) 0.3911(4) 0.0278(14) Uani 0.472(6) 1 d D . P A 2
H33A H 1.063(5) -0.031(7) 0.383(5) 0.042 Uiso 0.472(6) 1 d D U P A 2
H33B H 1.051(5) 0.0976(15) 0.420(5) 0.042 Uiso 0.472(6) 1 d D U P A 2
C34 C 0.8580(3) -0.0455(3) 0.3179(2) 0.0559(8) Uani 1 1 d . . . . .
H34A H 0.832693 -0.132559 0.261297 0.084 Uiso 1 1 calc R U . A 1
H34B H 0.938084 0.007779 0.319514 0.084 Uiso 1 1 calc R U . A 1
H34C H 0.798064 -0.011865 0.300707 0.084 Uiso 1 1 calc R U . A 1
C35 C 1.0000(6) 0.5253(5) 0.1156(4) 0.0447(16) Uani 0.522(7) 1 d D . P B 2
H35A H 0.960(11) 0.586(10) 0.133(6) 0.067 Uiso 0.522(7) 1 d D U P B 2
H35B H 0.961(8) 0.442(3) 0.118(5) 0.067 Uiso 0.522(7) 1 d D U P B 2
C36 C 0.8589(5) 0.4418(5) -0.0653(5) 0.0355(16) Uani 0.478(7) 1 d D . P B 1
H36A H 0.819(5) 0.369(4) -0.050(5) 0.053 Uiso 0.478(7) 1 d D U P B 1
H36B H 0.822(5) 0.495(5) -0.018(5) 0.053 Uiso 0.478(7) 1 d D U P B 1
C37 C 1.1490(4) 0.5761(3) 0.1883(3) 0.0776(13) Uani 1 1 d . . . . .
H37A H 1.201212 0.636470 0.167351 0.116 Uiso 1 1 calc R U . B 2
H37B H 1.171550 0.503222 0.171974 0.116 Uiso 1 1 calc R U . B 2
H37C H 1.159806 0.617852 0.267384 0.116 Uiso 1 1 calc R U . B 2
C38 C 0.9453(5) 0.5848(6) 0.0511(5) 0.0444(18) Uani 0.494(7) 1 d D . P B 1
H38A H 0.8551(13) 0.534(6) 0.025(6) 0.067 Uiso 0.494(7) 1 d D U P B 1
H38B H 0.963(12) 0.596(12) 0.129(3) 0.067 Uiso 0.494(7) 1 d D U P B 1
C39 C 0.9440(5) 0.3733(5) 0.0083(5) 0.0418(16) Uani 0.506(7) 1 d D . P B 2
H39A H 0.944(8) 0.405(6) 0.087(2) 0.063 Uiso 0.506(7) 1 d D U P B 2
H39B H 0.857(2) 0.343(6) -0.035(5) 0.063 Uiso 0.506(7) 1 d D U P B 2
C40 C 0.9880(3) 0.7127(3) 0.0290(4) 0.0785(12) Uani 1 1 d . . . . .
H40A H 0.963497 0.686912 -0.050517 0.118 Uiso 1 1 calc R U . B 1
H40B H 1.076842 0.758691 0.059829 0.118 Uiso 1 1 calc R U . B 1
H40C H 0.948724 0.767972 0.064483 0.118 Uiso 1 1 calc R U . B 1
Fe1 Fe 0.68152(3) 0.88304(3) 0.74396(2) 0.01841(12) Uani 1 1 d . . . . .
N1 N 0.65839(16) 0.75611(16) 0.80486(14) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.70418(17) 0.99504(16) 0.89559(14) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.50152(16) 0.83674(16) 0.69545(14) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.64306(17) 0.75793(17) 0.59440(14) 0.0234(4) Uani 1 1 d . . . . .
N5 N 0.2815(2) 0.3968(2) 0.8426(2) 0.0498(6) Uani 1 1 d . . . . .
N6 N 1.000000 0.000000 0.500000 0.0286(6) Uani 1 2 d S . P . .
N7 N 1.000000 0.500000 0.000000 0.0330(7) Uani 1 2 d S . P . .
O1 O 0.72822(17) 1.17293(15) 1.04466(13) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.6652(2) 0.6232(2) 0.44062(14) 0.0526(6) Uani 1 1 d . . . . .
O3a O 0.8332(3) 1.1424(3) 0.7548(3) 0.0277(10) Uani 0.494(4) 1 d . . P C 1
O3b O 0.6678(3) 1.0058(3) 0.5795(2) 0.0317(10) Uani 0.506(4) 1 d . . P C 2
S1 S 0.71429(6) 1.04428(5) 0.69965(5) 0.02721(16) Uani 1 1 d . . . . .
S2 S 0.88052(5) 0.92553(5) 0.78055(5) 0.03130(17) 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C6 115.19(18) . . ?
C4 C5 C6 123.9(2) . . ?
N2 C6 C5 108.36(17) . . ?
N2 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 N2 124.2(2) . . ?
O1 C7 C8 118.02(18) . . ?
N2 C7 C8 117.65(18) . . ?
C13 C8 C9 117.9(2) . . ?
C13 C8 C7 125.58(19) . . ?
C9 C8 C7 116.45(19) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 S1 118.63(17) . . ?
C8 C13 S1 121.05(17) . . ?
N3 C14 C15 123.0(2) . . ?
N3 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N3 C18 C17 120.9(2) . . ?
N3 C18 C19 115.46(19) . . ?
C17 C18 C19 123.7(2) . . ?
N4 C19 C18 108.72(18) . . ?
N4 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 N4 123.0(2) . . ?
O2 C20 C21 117.8(2) . . ?
N4 C20 C21 119.15(19) . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 C20 115.3(2) . . ?
C26 C21 C20 126.24(19) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 122.0(2) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 118.79(19) . . ?
C25 C26 S2 117.25(17) . . ?
C21 C26 S2 123.77(17) . . ?
N5 C27 C28 178.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C31 108.1(4) . 2_756 ?
N6 C29 H29A 107(4) . . ?
C31 C29 H29A 110(5) 2_756 . ?
N6 C29 H29B 109(4) . . ?
C31 C29 H29B 115(6) 2_756 . ?
H29A C29 H29B 107(8) . . ?
N6 C29 H33A 94.7(15) . . ?
C31 C29 H33A 125(4) 2_756 . ?
H29A C29 H33A 16(7) . . ?
H29B C29 H33A 102(7) . . ?
C31 C30 N6 110.0(4) . . ?
C31 C30 C32 125.3(4) . 2_756 ?
N6 C30 C32 53.0(2) . 2_756 ?
C31 C30 H30A 109(4) . . ?
N6 C30 H30A 107(4) . . ?
C32 C30 H30A 54(4) 2_756 . ?
C31 C30 H30B 104(4) . . ?
N6 C30 H30B 108(4) . . ?
C32 C30 H30B 131(4) 2_756 . ?
H30A C30 H30B 119(6) . . ?
C31 C30 H32A 129(3) . 2_756 ?
N6 C30 H32A 83.2(13) . 2_756 ?
C32 C30 H32A 31.3(11) 2_756 2_756 ?
H30A C30 H32A 26(4) . 2_756 ?
H30B C30 H32A 120(5) . 2_756 ?
C30 C31 C29 68.1(3) . 2_756 ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C34 109.5(3) . . ?
N6 C32 C30 54.7(2) . 2_756 ?
C34 C32 C30 120.6(4) . 2_756 ?
N6 C32 H32A 93(4) . . ?
C34 C32 H32A 122(4) . . ?
C30 C32 H32A 40(4) 2_756 . ?
N6 C32 H32B 97(4) . . ?
C34 C32 H32B 122(6) . . ?
C30 C32 H32B 117(5) 2_756 . ?
H32A C32 H32B 107(7) . . ?
N6 C33 C34 108.3(3) . . ?
N6 C33 H29A 94.2(5) . . ?
C34 C33 H29A 122(4) . . ?
N6 C33 H33A 93(4) . . ?
C34 C33 H33A 133(4) . . ?
H29A C33 H33A 11(8) . . ?
N6 C33 H33B 99(3) . . ?
C34 C33 H33B 117(4) . . ?
H29A C33 H33B 111(6) . . ?
H33A C33 H33B 100(6) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C37 105.2(4) . . ?
N7 C35 H35A 102(4) . . ?
C37 C35 H35A 119(7) . . ?
N7 C35 H35B 109(4) . . ?
C37 C35 H35B 102(5) . . ?
H35A C35 H35B 119(9) . . ?
N7 C35 H39A 91.6(7) . . ?
C37 C35 H39A 110(4) . . ?
H35A C35 H39A 123(9) . . ?
H35B C35 H39A 17(4) . . ?
H36A C36 N7 106(4) . . ?
H36A C36 C37 122(4) . 2_765 ?
N7 C36 C37 106.1(4) . 2_765 ?
H36A C36 H36A 0(6) . . ?
N7 C36 H36A 106(4) . . ?
C37 C36 H36A 122(4) 2_765 . ?
H36A C36 H36B 92(5) . . ?
N7 C36 H36B 107(4) . . ?
C37 C36 H36B 122(4) 2_765 . ?
H36A C36 H36B 92(5) . . ?
H36A C36 H38A 97(5) . . ?
N7 C36 H38A 84.0(11) . . ?
C37 C36 H38A 133(3) 2_765 . ?
H36A C36 H38A 97(5) . . ?
H36B C36 H38A 23(4) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C40 111.7(4) . . ?
N7 C38 H36B 93.4(7) . . ?
C40 C38 H36B 112(3) . . ?
N7 C38 H38A 107(4) . . ?
C40 C38 H38A 115(5) . . ?
H36B C38 H38A 18(5) . . ?
N7 C38 H38B 104(4) . . ?
C40 C38 H38B 119(7) . . ?
H36B C38 H38B 114(9) . . ?
H38A C38 H38B 99(10) . . ?
H39B C39 C40 118(4) . 2_765 ?
H39B C39 N7 100(4) . . ?
C40 C39 N7 112.3(4) 2_765 . ?
H39B C39 H35B 110(6) . . ?
C40 C39 H35B 121(4) 2_765 . ?
N7 C39 H35B 88.9(5) . . ?
H39B C39 H39A 104(7) . . ?
C40 C39 H39A 118(5) 2_765 . ?
N7 C39 H39A 101(4) . . ?
H35B C39 H39A 13(4) . . ?
H39B C39 H39B 0(8) . . ?
C40 C39 H39B 118(4) 2_765 . ?
N7 C39 H39B 100(4) . . ?
H35B C39 H39B 110(6) . . ?
H39A C39 H39B 104(7) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 Fe1 N2 173.43(8) . . ?
N4 Fe1 N1 93.74(7) . . ?
N2 Fe1 N1 81.59(7) . . ?
N4 Fe1 N3 81.52(7) . . ?
N2 Fe1 N3 93.93(7) . . ?
N1 Fe1 N3 91.54(7) . . ?
N4 Fe1 S1 94.05(6) . . ?
N2 Fe1 S1 90.67(5) . . ?
N1 Fe1 S1 172.20(5) . . ?
N3 Fe1 S1 89.88(5) . . ?
N4 Fe1 S2 93.09(6) . . ?
N2 Fe1 S2 91.57(6) . . ?
N1 Fe1 S2 90.37(5) . . ?
N3 Fe1 S2 174.39(5) . . ?
S1 Fe1 S2 88.94(2) . . ?
C1 N1 C5 119.32(18) . . ?
C1 N1 Fe1 127.07(15) . . ?
C5 N1 Fe1 113.60(14) . . ?
C7 N2 C6 115.34(17) . . ?
C7 N2 Fe1 133.59(15) . . ?
C6 N2 Fe1 110.86(13) . . ?
C14 N3 C18 119.04(19) . . ?
C14 N3 Fe1 127.37(15) . . ?
C18 N3 Fe1 113.56(14) . . ?
C20 N4 C19 113.36(18) . . ?
C20 N4 Fe1 133.75(16) . . ?
C19 N4 Fe1 112.58(14) . . ?
C29 N6 C33 65.1(3) . . ?
C29 N6 C33 114.9(3) 2_756 . ?
C33 N6 C33 180.0 2_756 . ?
C32 N6 C32 180.0 . 2_756 ?
C32 N6 C30 72.3(3) . 2_756 ?
C32 N6 C30 107.7(3) 2_756 2_756 ?
C32 N6 C30 107.7(3) . . ?
C32 N6 C30 72.3(3) 2_756 . ?
C30 N6 C30 180.0 2_756 . ?
C38 N7 C38 180.0(3) 2_765 . ?
C38 N7 C35 63.0(4) 2_765 2_765 ?
C38 N7 C35 117.0(4) . 2_765 ?
C35 N7 C35 180.0(5) 2_765 . ?
C38 N7 C39 110.1(3) 2_765 2_765 ?
C38 N7 C39 69.9(3) . 2_765 ?
C35 N7 C39 110.7(3) 2_765 . ?
C35 N7 C39 69.3(3) . . ?
C39 N7 C39 180.0 2_765 . ?
C38 N7 C36 69.9(3) 2_765 2_765 ?
C38 N7 C36 110.1(3) . 2_765 ?
C38 N7 C36 110.1(3) 2_765 . ?
C38 N7 C36 69.9(3) . . ?
C36 N7 C36 180.0 2_765 . ?
O3a S1 C13 103.01(14) . . ?
O3b S1 C13 105.29(15) . . ?
O3a S1 Fe1 114.19(13) . . ?
O3b S1 Fe1 114.61(12) . . ?
C13 S1 Fe1 102.38(7) . . ?
C26 S2 Fe1 105.37(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.336(3) . ?
C1 C2 1.378(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(3) . ?
C5 C6 1.498(3) . ?
C6 N2 1.465(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.245(3) . ?
C7 N2 1.338(3) . ?
C7 C8 1.519(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 S1 1.772(2) . ?
C14 N3 1.342(3) . ?
C14 C15 1.366(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 N3 1.348(3) . ?
C18 C19 1.494(3) . ?
C19 N4 1.466(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O2 1.249(3) . ?
C20 N4 1.337(3) . ?
C20 C21 1.507(3) . ?
C21 C22 1.402(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 S2 1.750(2) . ?
C27 N5 1.135(3) . ?
C27 C28 1.451(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N6 1.459(5) . ?
C29 C31 1.684(8) 2_756 ?
C29 H29A 1.000(5) . ?
C29 H29B 1.000(5) . ?
C29 H33A 1.03(6) . ?
C30 C31 1.547(7) . ?
C30 N6 1.562(5) . ?
C30 C32 1.823(8) 2_756 ?
C30 H30A 1.000(5) . ?
C30 H30B 1.000(5) . ?
C30 H32A 1.23(6) 2_756 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N6 1.528(5) . ?
C32 C34 1.598(6) . ?
C32 H32A 1.001(5) . ?
C32 H32B 1.001(5) . ?
C33 N6 1.516(5) . ?
C33 C34 1.633(6) . ?
C33 H29A 1.19(7) . ?
C33 H33A 1.000(5) . ?
C33 H33B 1.001(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.498(5) . ?
C35 C37 1.706(7) . ?
C35 H35A 1.000(5) . ?
C35 H35B 1.001(5) . ?
C35 H39A 1.29(7) . ?
C36 H36A 1.000(5) . ?
C36 N7 1.588(5) . ?
C36 C37 1.600(7) 2_765 ?
C36 H36A 1.000(5) . ?
C36 H36B 1.000(5) . ?
C36 H38A 1.36(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N7 1.437(5) . ?
C38 C40 1.658(8) . ?
C38 H36B 1.45(6) . ?
C38 H38A 1.001(5) . ?
C38 H38B 1.000(5) . ?
C39 H39B 1.001(5) . ?
C39 C40 1.532(7) 2_765 ?
C39 N7 1.556(5) . ?
C39 H35B 1.37(6) . ?
C39 H39A 1.001(5) . ?
C39 H39B 1.001(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Fe1 N4 1.9321(17) . ?
Fe1 N2 1.9449(17) . ?
Fe1 N1 1.9994(17) . ?
Fe1 N3 2.0024(18) . ?
Fe1 S1 2.2294(6) . ?
Fe1 S2 2.2302(7) . ?
O3a S1 1.419(3) . ?
O3b S1 1.490(3) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 N1 -1.8(3) . . . . ?
C3 C4 C5 C6 177.6(2) . . . . ?
N1 C5 C6 N2 20.2(3) . . . . ?
C4 C5 C6 N2 -159.3(2) . . . . ?
O1 C7 C8 C13 153.2(2) . . . . ?
N2 C7 C8 C13 -31.3(3) . . . . ?
O1 C7 C8 C9 -28.5(3) . . . . ?
N2 C7 C8 C9 146.9(2) . . . . ?
C13 C8 C9 C10 1.8(3) . . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 3.1(4) . . . . ?
C11 C12 C13 S1 -174.07(19) . . . . ?
C9 C8 C13 C12 -3.7(3) . . . . ?
C7 C8 C13 C12 174.5(2) . . . . ?
C9 C8 C13 S1 173.35(17) . . . . ?
C7 C8 C13 S1 -8.5(3) . . . . ?
N3 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 N3 -3.4(4) . . . . ?
C16 C17 C18 C19 176.3(2) . . . . ?
N3 C18 C19 N4 13.9(3) . . . . ?
C17 C18 C19 N4 -165.9(2) . . . . ?
O2 C20 C21 C22 -22.9(3) . . . . ?
N4 C20 C21 C22 153.9(2) . . . . ?
O2 C20 C21 C26 153.8(2) . . . . ?
N4 C20 C21 C26 -29.3(3) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
C20 C21 C22 C23 177.1(2) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C26 S2 -175.70(19) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C20 C21 C26 C25 -176.2(2) . . . . ?
C22 C21 C26 S2 175.33(18) . . . . ?
C20 C21 C26 S2 -1.3(3) . . . . ?
C2 C1 N1 C5 -1.4(3) . . . . ?
C2 C1 N1 Fe1 178.94(17) . . . . ?
C4 C5 N1 C1 2.2(3) . . . . ?
C6 C5 N1 C1 -177.2(2) . . . . ?
C4 C5 N1 Fe1 -178.06(17) . . . . ?
C6 C5 N1 Fe1 2.5(2) . . . . ?
O1 C7 N2 C6 4.8(3) . . . . ?
C8 C7 N2 C6 -170.42(19) . . . . ?
O1 C7 N2 Fe1 -169.41(18) . . . . ?
C8 C7 N2 Fe1 15.4(3) . . . . ?
C5 C6 N2 C7 150.72(19) . . . . ?
C5 C6 N2 Fe1 -33.8(2) . . . . ?
C15 C14 N3 C18 -2.4(3) . . . . ?
C15 C14 N3 Fe1 175.36(16) . . . . ?
C17 C18 N3 C14 4.5(3) . . . . ?
C19 C18 N3 C14 -175.2(2) . . . . ?
C17 C18 N3 Fe1 -173.58(18) . . . . ?
C19 C18 N3 Fe1 6.7(2) . . . . ?
O2 C20 N4 C19 1.9(3) . . . . ?
C21 C20 N4 C19 -174.8(2) . . . . ?
O2 C20 N4 Fe1 -171.1(2) . . . . ?
C21 C20 N4 Fe1 12.2(3) . . . . ?
C18 C19 N4 C20 156.6(2) . . . . ?
C18 C19 N4 Fe1 -28.8(2) . . . . ?
C31 C29 N6 C33 62.7(4) 2_756 . . 2_756 ?
C31 C29 N6 C33 -117.3(4) 2_756 . . . ?
C34 C33 N6 C29 125.2(4) . . . . ?
C34 C33 N6 C29 -54.8(4) . . . 2_756 ?
C34 C32 N6 C30 -114.3(4) . . . 2_756 ?
C34 C32 N6 C30 65.7(4) . . . . ?
C30 C32 N6 C30 180.000(1) 2_756 . . . ?
C31 C30 N6 C32 60.3(4) . . . . ?
C32 C30 N6 C32 179.999(0) 2_756 . . . ?
C31 C30 N6 C32 -119.7(4) . . . 2_756 ?
C40 C38 N7 C36 72.3(5) . . . 2_765 ?
C40 C38 N7 C36 -107.7(5) . . . . ?
C37 C35 N7 C39 -72.8(4) . . . 2_765 ?
C37 C35 N7 C39 107.2(4) . . . . ?
H39B C39 N7 C35 -69(4) . . . 2_765 ?
C40 C39 N7 C35 57.8(5) 2_765 . . 2_765 ?
H39B C39 N7 C35 111(4) . . . . ?
C40 C39 N7 C35 -122.2(5) 2_765 . . . ?
H36A C36 N7 C38 71(4) . . . 2_765 ?
C37 C36 N7 C38 -59.8(4) 2_765 . . 2_765 ?
H36A C36 N7 C38 -109(4) . . . . ?
C37 C36 N7 C38 120.2(4) 2_765 . . . ?
C12 C13 S1 O3a 107.6(2) . . . . ?
C8 C13 S1 O3a -69.6(2) . . . . ?
C12 C13 S1 O3b -13.5(2) . . . . ?
C8 C13 S1 O3b 169.3(2) . . . . ?
C12 C13 S1 Fe1 -133.67(18) . . . . ?
C8 C13 S1 Fe1 49.20(19) . . . . ?
C25 C26 S2 Fe1 -148.53(17) . . . . ?
C21 C26 S2 Fe1 36.5(2) . . . . ?
