#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:33:27 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564612.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_1564612
loop_
_publ_author_name
'Kerns, Spencer A.'
'Seo, Junhyeok'
'Lynch, Vincent M.'
'Shearer, Jason'
'Goralski, Sean T.'
'Sullivan, Eileen R.'
'Rose, Michael J.'
_publ_section_title
;
 Scaffold-based [Fe]-hydrogenase model: H₂ activation initiates
 Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              12838
_journal_page_last               12846
_journal_paper_doi               10.1039/d0sc03154b
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C51 H37.5 As Br F0.5 Fe N O3 S'
_chemical_formula_weight         964.56
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.631(2)
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                91.383(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5758(2)
_cell_length_b                   11.0583(2)
_cell_length_c                   19.9278(3)
_cell_measurement_reflns_used    21960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8790
_cell_measurement_theta_min      3.9350
_cell_volume                     2101.80(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.0526
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.377
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prisms
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       orange
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+1.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7954
_reflns_number_total             8599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03154b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1564612--1564614.cif.'
_cod_original_formula_sum        'C51 H37.50 As Br F0.50 Fe N O3 S'
_cod_database_code               1564612
_shelx_shelxl_version_number     2016/6
_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
As1 As 0.50614(3) 0.13907(2) 0.80447(2) 0.02162(9) Uani 1 1 d . . . . .
Br1 Br 0.68828(3) 0.12073(3) 0.66010(2) 0.02943(9) Uani 1 1 d . . . . .
Fe1 Fe 0.47889(4) 0.01019(4) 0.70360(2) 0.02571(11) Uani 1 1 d . . . . .
S1 S -0.03526(10) 0.66969(8) 0.89901(4) 0.04375(19) Uani 1 1 d . . . . .
N1 N 0.3358(2) 0.1260(2) 0.66459(11) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.3033(3) -0.1720(2) 0.75463(14) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.6555(3) -0.1738(2) 0.76292(16) 0.0526(6) Uani 1 1 d . . . . .
C30 C 0.4432(3) 0.3018(2) 0.78821(13) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.4355(3) -0.1331(3) 0.57794(16) 0.0674(9) Uani 1 1 d . . . . .
C42 C 0.6918(3) 0.1741(3) 0.84970(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.3036(3) 0.3330(3) 0.78971(14) 0.0276(5) Uani 1 1 d . . . . .
H35 H 0.235786 0.276682 0.803196 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2030(3) 0.1053(3) 0.68100(14) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.0928(3) 0.1708(3) 0.65463(15) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.000658 0.156172 0.667660 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3605(3) 0.2131(3) 0.62138(13) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.454177 0.228651 0.610775 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1182(3) 0.2575(3) 0.60917(15) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.042734 0.301378 0.589640 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4084(3) 0.0888(3) 0.88193(14) 0.0257(5) Uani 1 1 d . . . . .
C43 C 0.8107(3) 0.1154(3) 0.83093(15) 0.0323(6) Uani 1 1 d . . . . .
H43 H 0.804865 0.058201 0.793734 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2551(3) 0.2810(3) 0.59174(14) 0.0287(5) Uani 1 1 d . . . . .
C00J C 0.0909(3) 0.6478(3) 0.58907(14) 0.0325(6) Uani 1 1 d . . . . .
C45 C 0.9471(3) 0.2251(3) 0.92103(16) 0.0381(7) Uani 1 1 d . . . . .
H45 H 1.034756 0.242747 0.945289 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0355(3) 0.6179(3) 0.69537(15) 0.0322(6) Uani 1 1 d . . . . .
C31 C 0.5416(3) 0.3846(3) 0.76830(14) 0.0298(6) Uani 1 1 d . . . . .
H31 H 0.636924 0.363035 0.767227 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0196(3) 0.6720(3) 0.76058(15) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.014950 0.753297 0.767096 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8285(3) 0.2834(3) 0.93989(15) 0.0345(6) Uani 1 1 d . . . . .
H46 H 0.834734 0.340511 0.977138 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7015(3) 0.2581(3) 0.90440(14) 0.0300(6) Uani 1 1 d . . . . .
H47 H 0.620211 0.298158 0.917228 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3523(3) 0.1710(3) 0.92628(14) 0.0285(5) Uani 1 1 d . . . . .
H37 H 0.353700 0.254828 0.917783 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3148(3) -0.0720(3) 0.73372(16) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.5007(4) 0.4988(3) 0.74995(16) 0.0363(7) Uani 1 1 d . . . . .
H32 H 0.568047 0.555268 0.736161 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0536(3) 0.6083(3) 0.81543(16) 0.0340(6) Uani 1 1 d . . . . .
C14 C 0.2643(3) 0.5655(3) 0.48685(15) 0.0360(7) Uani 1 1 d . . . . .
C20 C -0.0018(3) 0.6905(3) 0.63791(15) 0.0350(6) Uani 1 1 d . . . . .
C44 C 0.9385(3) 0.1415(3) 0.86726(16) 0.0375(7) Uani 1 1 d . . . . .
H44 H 1.020210 0.101480 0.854912 0.045 Uiso 1 1 calc R U . . .
C26 C -0.0845(3) 0.4977(3) 0.68715(17) 0.0368(7) Uani 1 1 d . . . . .
H26 H -0.098334 0.460307 0.643216 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2335(3) 0.4887(3) 0.54056(14) 0.0315(6) Uani 1 1 d . . . . .
C33 C 0.3633(4) 0.5304(3) 0.75167(16) 0.0377(7) Uani 1 1 d . . . . .
H33 H 0.335770 0.608879 0.739487 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2883(3) 0.3681(3) 0.53991(14) 0.0327(6) Uani 1 1 d . . . . .
C4 C 0.1863(3) 0.0078(3) 0.72924(16) 0.0333(6) Uani 1 1 d . . . . .
H4A H 0.102040 -0.042828 0.714479 0.040 Uiso 1 1 calc R U . . .
H4B H 0.172381 0.044827 0.774383 0.040 Uiso 1 1 calc R U . . .
C24 C -0.0998(4) 0.4878(3) 0.80665(18) 0.0426(8) Uani 1 1 d . . . . .
H24 H -0.122183 0.443471 0.844372 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2909(3) 0.0080(3) 0.99526(15) 0.0353(7) Uani 1 1 d . . . . .
H39 H 0.249343 -0.019540 1.033878 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4070(3) -0.0344(3) 0.89440(15) 0.0314(6) Uani 1 1 d . . . . .
H41 H 0.446297 -0.090625 0.864081 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2094(4) 0.6814(3) 0.48682(16) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.232315 0.733360 0.452347 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2940(3) 0.1306(3) 0.98317(14) 0.0334(6) Uani 1 1 d . . . . .
H38 H 0.256112 0.186893 1.013928 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1227(4) 0.7235(3) 0.53512(15) 0.0391(7) Uani 1 1 d . . . . .
C34 C 0.2647(3) 0.4477(3) 0.77121(15) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.169537 0.469773 0.771953 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3479(3) -0.0743(3) 0.95137(16) 0.0372(7) Uani 1 1 d . . . . .
H40 H 0.346738 -0.158019 0.960153 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5881(3) -0.1004(3) 0.74018(18) 0.0378(7) Uani 1 1 d . . . . .
C25 C -0.1130(3) 0.4329(3) 0.74239(19) 0.0428(8) Uani 1 1 d . . . . .
H25 H -0.141767 0.350093 0.736369 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3493(3) 0.5208(4) 0.43555(16) 0.0433(8) Uani 1 1 d . . . . .
H13 H 0.370653 0.571286 0.400148 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1540(3) 0.5342(3) 0.59130(14) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.141704 0.486528 0.629030 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0612(4) 0.8012(3) 0.63163(17) 0.0440(8) Uani 1 1 d . . . . .
H19 H -0.125433 0.827735 0.663004 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3679(3) 0.3301(4) 0.48921(16) 0.0415(7) Uani 1 1 d . . . . .
H11 H 0.402962 0.250467 0.488811 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3994(4) 0.4082(4) 0.43670(16) 0.0472(9) Uani 1 1 d . . . . .
H12 H 0.456242 0.380280 0.402328 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0285(5) 0.8765(3) 0.57933(18) 0.0529(10) Uani 1 1 d . . . . .
H18 H -0.070161 0.953384 0.576262 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4537(4) -0.0788(3) 0.62603(19) 0.0449(8) Uani 1 1 d . . . . .
C29 C -0.0011(4) 0.8273(3) 0.88835(18) 0.0485(8) Uani 1 1 d . . . . .
H29A H -0.078134 0.859876 0.860207 0.073 Uiso 1 1 calc R U . . .
H29B H 0.086656 0.837414 0.866538 0.073 Uiso 1 1 calc R U . . .
H29C H 0.006737 0.870808 0.932471 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0614(5) 0.8404(3) 0.53347(17) 0.0508(9) Uani 1 1 d . . . . .
H17 H 0.084411 0.893545 0.499537 0.061 Uiso 1 1 calc R U . . .
F1 F 0.2417(7) 0.4455(5) 0.9743(4) 0.090(2) Uani 0.5 1 d D . P A -1
C48 C 0.4475(13) 0.4370(12) 1.0434(7) 0.098(8) Uani 0.5 1 d D . P A -1
H48 H 0.399870 0.395131 1.075943 0.117 Uiso 0.5 1 calc R U P A -1
C49 C 0.3773(10) 0.4708(9) 0.9857(6) 0.066(5) Uani 0.5 1 d D . P A -1
C50 C 0.4442(12) 0.5320(11) 0.9379(6) 0.059(3) Uani 0.5 1 d D . P A -1
H50 H 0.393570 0.555116 0.897997 0.071 Uiso 0.5 1 calc R U P A -1
C51 C 0.5854(13) 0.5591(13) 0.9487(7) 0.062(4) Uani 0.5 1 d D . P A -1
H51 H 0.633243 0.600962 0.916242 0.074 Uiso 0.5 1 calc R U P A -1
C52 C 0.6559(14) 0.5254(15) 1.0065(8) 0.087(6) Uani 0.5 1 d D . P A -1
H52 H 0.753191 0.544331 1.013994 0.104 Uiso 0.5 1 calc R U P A -1
C53 C 0.5887(15) 0.4645(15) 1.0540(8) 0.099(7) Uani 0.5 1 d D . P A -1
H53 H 0.639384 0.441396 1.093877 0.119 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C30 As1 C36 105.16(11) . . ?
C30 As1 C42 101.00(11) . . ?
C36 As1 C42 98.94(11) . . ?
C30 As1 Fe1 111.48(8) . . ?
C36 As1 Fe1 117.30(9) . . ?
C42 As1 Fe1 120.63(8) . . ?
C1 Fe1 C2 91.52(17) . . ?
C1 Fe1 C3 90.29(14) . . ?
C2 Fe1 C3 88.32(14) . . ?
C1 Fe1 N1 173.82(12) . . ?
C2 Fe1 N1 87.84(14) . . ?
C3 Fe1 N1 83.55(11) . . ?
C1 Fe1 As1 91.76(11) . . ?
C2 Fe1 As1 176.68(13) . . ?
C3 Fe1 As1 92.22(9) . . ?
N1 Fe1 As1 88.97(6) . . ?
C1 Fe1 Br1 91.64(10) . . ?
C2 Fe1 Br1 90.46(11) . . ?
C3 Fe1 Br1 177.74(10) . . ?
N1 Fe1 Br1 94.51(6) . . ?
As1 Fe1 Br1 88.894(17) . . ?
C23 S1 C29 103.01(16) . . ?
C8 N1 C5 118.8(2) . . ?
C8 N1 Fe1 126.10(18) . . ?
C5 N1 Fe1 114.93(19) . . ?
C31 C30 C35 120.1(2) . . ?
C31 C30 As1 117.1(2) . . ?
C35 C30 As1 122.5(2) . . ?
C43 C42 C47 119.8(3) . . ?
C43 C42 As1 122.5(2) . . ?
C47 C42 As1 117.6(2) . . ?
C34 C35 C30 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
N1 C5 C6 121.7(3) . . ?
N1 C5 C4 114.9(2) . . ?
C6 C5 C4 123.4(2) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C8 C9 122.9(2) . . ?
N1 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C6 C7 C9 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C9 C7 H7 120.0 . . ?
C37 C36 C41 120.3(2) . . ?
C37 C36 As1 122.4(2) . . ?
C41 C36 As1 117.1(2) . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C8 C9 C7 117.3(3) . . ?
C8 C9 C10 119.9(2) . . ?
C7 C9 C10 122.6(3) . . ?
C27 C00J C20 123.1(3) . . ?
C27 C00J C16 117.6(3) . . ?
C20 C00J C16 119.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C20 122.5(3) . . ?
C22 C21 C20 118.8(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O3 C3 C4 119.0(3) . . ?
O3 C3 Fe1 129.3(2) . . ?
C4 C3 Fe1 111.67(19) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 S1 123.3(2) . . ?
C24 C23 S1 116.5(2) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 C28 118.5(3) . . ?
C13 C14 C28 119.1(3) . . ?
C19 C20 C00J 119.7(3) . . ?
C19 C20 C21 118.6(3) . . ?
C00J C20 C21 121.7(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C27 C28 C14 118.7(3) . . ?
C27 C28 C10 122.8(3) . . ?
C14 C28 C10 118.4(3) . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C11 C10 C28 119.8(3) . . ?
C11 C10 C9 118.5(3) . . ?
C28 C10 C9 121.7(3) . . ?
C5 C4 C3 111.3(2) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C41 C36 119.7(3) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C15 C16 C17 122.7(3) . . ?
C15 C16 C00J 119.5(3) . . ?
C17 C16 C00J 117.8(3) . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
O1 C1 Fe1 178.0(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C28 C27 C00J 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C00J C27 H27 118.6 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C2 Fe1 178.6(3) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C49 C48 C53 119.1(9) . . ?
C49 C48 H48 120.5 . . ?
C53 C48 H48 120.5 . . ?
F1 C49 C48 120.3(8) . . ?
F1 C49 C50 118.2(8) . . ?
C48 C49 C50 121.5(8) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 121.2(9) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C48 119.7(9) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
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
As1 C30 1.945(2) . ?
As1 C36 1.956(3) . ?
As1 C42 1.956(3) . ?
As1 Fe1 2.4050(5) . ?
Br1 Fe1 2.5482(5) . ?
Fe1 C1 1.776(3) . ?
Fe1 C2 1.792(4) . ?
Fe1 C3 1.942(3) . ?
Fe1 N1 2.036(2) . ?
S1 C23 1.765(3) . ?
S1 C29 1.790(4) . ?
N1 C8 1.349(4) . ?
N1 C5 1.352(3) . ?
O3 C3 1.204(4) . ?
O1 C1 1.139(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.391(4) . ?
O2 C2 1.108(4) . ?
C42 C43 1.390(4) . ?
C42 C47 1.396(4) . ?
C35 C34 1.389(4) . ?
C35 H35 0.9500 . ?
C5 C6 1.380(4) . ?
C5 C4 1.490(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C7 C9 1.401(4) . ?
C7 H7 0.9500 . ?
C36 C37 1.383(4) . ?
C36 C41 1.396(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.9500 . ?
C9 C10 1.490(4) . ?
C00J C27 1.409(4) . ?
C00J C20 1.435(5) . ?
C00J C16 1.438(4) . ?
C45 C44 1.379(5) . ?
C45 C46 1.386(5) . ?
C45 H45 0.9500 . ?
C21 C26 1.397(4) . ?
C21 C22 1.402(4) . ?
C21 C20 1.479(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C3 C4 1.532(4) . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C23 C24 1.394(5) . ?
C14 C15 1.396(5) . ?
C14 C13 1.430(5) . ?
C14 C28 1.439(4) . ?
C20 C19 1.369(5) . ?
C44 H44 0.9500 . ?
C26 C25 1.380(5) . ?
C26 H26 0.9500 . ?
C28 C27 1.392(4) . ?
C28 C10 1.444(5) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C10 C11 1.366(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C39 C40 1.382(5) . ?
C39 C38 1.388(5) . ?
C39 H39 0.9500 . ?
C41 C40 1.389(4) . ?
C41 H41 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C38 H38 0.9500 . ?
C16 C17 1.433(5) . ?
C34 H34 0.9500 . ?
C40 H40 0.9500 . ?
C25 H25 0.9500 . ?
C13 C12 1.346(6) . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C19 C18 1.411(5) . ?
C19 H19 0.9500 . ?
C11 C12 1.431(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C18 C17 1.354(6) . ?
C18 H18 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17 0.9500 . ?
F1 C49 1.322(8) . ?
C48 C49 1.362(8) . ?
C48 C53 1.377(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(8) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
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
C31 C30 C35 C34 -0.1(4) . . . . ?
As1 C30 C35 C34 -173.8(2) . . . . ?
C8 N1 C5 C6 0.1(4) . . . . ?
Fe1 N1 C5 C6 -175.4(2) . . . . ?
C8 N1 C5 C4 -179.7(2) . . . . ?
Fe1 N1 C5 C4 4.7(3) . . . . ?
N1 C5 C6 C7 1.6(4) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 N1 C8 C9 -1.4(4) . . . . ?
Fe1 N1 C8 C9 173.5(2) . . . . ?
C5 C6 C7 C9 -1.9(4) . . . . ?
C47 C42 C43 C44 0.1(4) . . . . ?
As1 C42 C43 C44 -177.4(2) . . . . ?
N1 C8 C9 C7 1.0(4) . . . . ?
N1 C8 C9 C10 -174.6(3) . . . . ?
C6 C7 C9 C8 0.7(4) . . . . ?
C6 C7 C9 C10 176.2(3) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
As1 C30 C31 C32 174.1(2) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C20 C21 C22 C23 178.2(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C43 C42 C47 C46 0.1(4) . . . . ?
As1 C42 C47 C46 177.6(2) . . . . ?
C41 C36 C37 C38 -0.3(4) . . . . ?
As1 C36 C37 C38 -174.9(2) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C21 C22 C23 S1 179.5(2) . . . . ?
C29 S1 C23 C22 10.9(3) . . . . ?
C29 S1 C23 C24 -171.7(3) . . . . ?
C27 C00J C20 C19 -178.8(3) . . . . ?
C16 C00J C20 C19 1.6(4) . . . . ?
C27 C00J C20 C21 1.1(5) . . . . ?
C16 C00J C20 C21 -178.5(3) . . . . ?
C26 C21 C20 C19 127.4(3) . . . . ?
C22 C21 C20 C19 -51.7(4) . . . . ?
C26 C21 C20 C00J -52.5(4) . . . . ?
C22 C21 C20 C00J 128.4(3) . . . . ?
C46 C45 C44 C43 0.5(5) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
C20 C21 C26 C25 179.2(3) . . . . ?
C15 C14 C28 C27 -1.9(4) . . . . ?
C13 C14 C28 C27 178.2(3) . . . . ?
C15 C14 C28 C10 178.9(3) . . . . ?
C13 C14 C28 C10 -0.9(4) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C27 C28 C10 C11 -178.7(3) . . . . ?
C14 C28 C10 C11 0.4(4) . . . . ?
C27 C28 C10 C9 4.0(4) . . . . ?
C14 C28 C10 C9 -176.8(3) . . . . ?
C8 C9 C10 C11 47.2(4) . . . . ?
C7 C9 C10 C11 -128.2(3) . . . . ?
C8 C9 C10 C28 -135.6(3) . . . . ?
C7 C9 C10 C28 49.1(4) . . . . ?
N1 C5 C4 C3 -16.7(4) . . . . ?
C6 C5 C4 C3 163.5(3) . . . . ?
O3 C3 C4 C5 -159.3(3) . . . . ?
Fe1 C3 C4 C5 21.2(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
S1 C23 C24 C25 -178.3(3) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
As1 C36 C41 C40 175.5(2) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C28 C14 C15 C16 -2.3(5) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C40 C39 C38 C37 1.1(5) . . . . ?
C14 C15 C16 C17 -177.2(3) . . . . ?
C14 C15 C16 C00J 2.2(5) . . . . ?
C27 C00J C16 C15 2.0(4) . . . . ?
C20 C00J C16 C15 -178.4(3) . . . . ?
C27 C00J C16 C17 -178.6(3) . . . . ?
C20 C00J C16 C17 1.1(4) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C30 C35 C34 C33 -0.2(4) . . . . ?
C38 C39 C40 C41 -0.9(5) . . . . ?
C36 C41 C40 C39 0.0(5) . . . . ?
C21 C26 C25 C24 3.1(5) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C15 C14 C13 C12 -179.3(3) . . . . ?
C28 C14 C13 C12 0.5(5) . . . . ?
C14 C28 C27 C00J 6.3(4) . . . . ?
C10 C28 C27 C00J -174.6(3) . . . . ?
C20 C00J C27 C28 174.1(3) . . . . ?
C16 C00J C27 C28 -6.3(4) . . . . ?
C00J C20 C19 C18 -2.6(5) . . . . ?
C21 C20 C19 C18 177.5(3) . . . . ?
C28 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C12 177.9(3) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C20 C19 C18 C17 0.8(6) . . . . ?
C19 C18 C17 C16 2.1(6) . . . . ?
C15 C16 C17 C18 176.5(3) . . . . ?
C00J C16 C17 C18 -2.9(5) . . . . ?
C53 C48 C49 F1 179.9(3) . . . . ?
C53 C48 C49 C50 -0.2(4) . . . . ?
F1 C49 C50 C51 -179.9(4) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C52 -0.2(9) . . . . ?
C50 C51 C52 C53 0.2(9) . . . . ?
C51 C52 C53 C48 -0.2(9) . . . . ?
C49 C48 C53 C52 0.2(7) . . . . ?
