#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:54:20 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559853.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_1559853
loop_
_publ_author_name
'Nurdin, Lucie'
'Yang, Yan'
'Neate, Peter G. N.'
'Piers, Warren E.'
'Maron, Laurent'
'Neidig, Michael L.'
'Lin, Jian-Bin'
'Gelfand, Benjamin S.'
_publ_section_title
;
 Activation of ammonia and hydrazine by electron rich Fe(ii) complexes
 supported by a dianionic pentadentate ligand platform through a common
 terminal Fe(iii) amido intermediate.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2231
_journal_page_last               2241
_journal_paper_doi               10.1039/d0sc06466a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C31 H29 B2 Br Fe N9, 2(C6 H6)'
_chemical_formula_sum            'C43 H41 B2 Br Fe N9'
_chemical_formula_weight         841.23
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.192(5)
_cell_angle_beta                 92.618(5)
_cell_angle_gamma                112.901(5)
_cell_formula_units_Z            2
_cell_length_a                   10.252(5)
_cell_length_b                   12.025(5)
_cell_length_c                   18.400(8)
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.741
_cell_measurement_theta_min      2.304
_cell_volume                     2000.4(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173(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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9242.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0521
_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)+(0.0189P)²+1.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4570
_reflns_number_total             7875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06466a2.cif
_cod_data_source_block           mo_ln512_0m_a
_cod_depositor_comments
;Adding full bibliography for 1559850--1559855.cif.

 Adding full bibliography for 1559850--1559855.cif.
;
_cod_original_cell_volume        2000.3(15)
_cod_database_code               1559853
_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.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C31(H31a,H31b,H31c)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C8S(H8S), C9S(H9S),
  C10S(H10S), C11S(H11S), C12S(H12S)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.23770(5) 0.50064(5) 0.51342(2) 0.02873(14) Uani 1 1 d . . . . .
Fe1 Fe 0.30581(6) 0.56253(6) 0.65179(3) 0.01886(16) Uani 1 1 d . . . . .
N1 N 0.3585(3) 0.6230(3) 0.77718(17) 0.0179(8) Uani 1 1 d . . . . .
N2 N 0.3372(3) 0.3601(3) 0.70797(17) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.3782(3) 0.4248(3) 0.65538(18) 0.0218(8) Uani 1 1 d . . . . .
N4 N 0.0960(3) 0.3687(3) 0.71867(17) 0.0196(8) Uani 1 1 d . . . . .
N5 N 0.1084(3) 0.4312(3) 0.66463(18) 0.0216(8) Uani 1 1 d . . . . .
N6 N 0.5621(3) 0.8090(3) 0.70497(17) 0.0191(8) Uani 1 1 d . . . . .
N7 N 0.5109(3) 0.6928(3) 0.65401(18) 0.0209(8) Uani 1 1 d . . . . .
N8 N 0.3255(3) 0.8284(3) 0.71930(17) 0.0193(8) Uani 1 1 d . . . . .
N9 N 0.2462(3) 0.7149(3) 0.66602(17) 0.0198(8) Uani 1 1 d . . . . .
C1 C 0.3061(4) 0.5344(4) 0.8151(2) 0.0187(9) Uani 1 1 d . . . . .
C2 C 0.3027(4) 0.5733(4) 0.8921(2) 0.0235(10) Uani 1 1 d . . . . .
H2 H 0.263794 0.512187 0.918629 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3554(4) 0.7000(4) 0.9309(2) 0.0248(10) Uani 1 1 d . . . . .
H3 H 0.351335 0.726504 0.983471 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4137(4) 0.7870(4) 0.8916(2) 0.0223(10) Uani 1 1 d . . . . .
H4 H 0.452278 0.874357 0.917733 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4169(4) 0.7485(4) 0.8143(2) 0.0170(9) Uani 1 1 d . . . . .
C6 C 0.4535(4) 0.3736(4) 0.6128(2) 0.0255(10) Uani 1 1 d . . . . .
H6 H 0.494975 0.400491 0.571593 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4633(4) 0.2765(4) 0.6363(2) 0.0284(11) Uani 1 1 d . . . . .
H7 H 0.510941 0.225046 0.615594 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3888(4) 0.2706(4) 0.6964(2) 0.0250(10) Uani 1 1 d . . . . .
H8 H 0.375687 0.212724 0.725395 0.030 Uiso 1 1 calc R . . . .
C9 C -0.0263(4) 0.4021(4) 0.6333(2) 0.0279(11) Uani 1 1 d . . . . .
H9 H -0.050071 0.430957 0.593094 0.033 Uiso 1 1 calc R . . . .
C10 C -0.1245(5) 0.3251(4) 0.6675(2) 0.0322(11) Uani 1 1 d . . . . .
H10 H -0.226105 0.291900 0.656309 0.039 Uiso 1 1 calc R . . . .
C11 C -0.0440(4) 0.3062(4) 0.7218(2) 0.0273(11) Uani 1 1 d . . . . .
H11 H -0.081072 0.257323 0.755575 0.033 Uiso 1 1 calc R . . . .
C12 C 0.2161(4) 0.2877(4) 0.8157(2) 0.0215(10) Uani 1 1 d . . . . .
C13 C 0.1052(5) 0.1670(4) 0.7982(2) 0.0306(11) Uani 1 1 d . . . . .
H13 H 0.031229 0.141184 0.756676 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1001(5) 0.0838(4) 0.8400(3) 0.0369(12) Uani 1 1 d . . . . .
H14 H 0.021165 0.003665 0.827202 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2065(6) 0.1143(5) 0.8994(3) 0.0360(12) Uani 1 1 d . . . . .
C16 C 0.3202(5) 0.2313(4) 0.9151(2) 0.0367(12) Uani 1 1 d . . . . .
H16 H 0.397206 0.254136 0.954350 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3246(5) 0.3156(4) 0.8751(2) 0.0294(11) Uani 1 1 d . . . . .
H17 H 0.404072 0.395408 0.888406 0.035 Uiso 1 1 calc R . . . .
C18 C 0.2015(6) 0.0224(5) 0.9437(3) 0.0601(17) Uani 1 1 d . . . . .
H18A H 0.174093 0.048452 0.993273 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.296317 0.021419 0.951060 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.130967 -0.062130 0.915552 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.6116(4) 0.6927(4) 0.6104(2) 0.0277(11) Uani 1 1 d . . . . .
H19 H 0.603798 0.622911 0.569821 0.033 Uiso 1 1 calc R . . . .
C20 C 0.7279(4) 0.8073(4) 0.6321(2) 0.0303(11) Uani 1 1 d . . . . .
H20 H 0.813532 0.831891 0.610576 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6925(4) 0.8786(4) 0.6923(2) 0.0277(11) Uani 1 1 d . . . . .
H21 H 0.751195 0.963352 0.720226 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1224(4) 0.7183(4) 0.6434(2) 0.0283(11) Uani 1 1 d . . . . .
H22 H 0.047657 0.652869 0.605697 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1186(5) 0.8308(4) 0.6826(2) 0.0298(11) Uani 1 1 d . . . . .
H23 H 0.042991 0.856796 0.677624 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2477(4) 0.8968(4) 0.7304(2) 0.0250(10) Uani 1 1 d . . . . .
H24 H 0.277101 0.977714 0.765590 0.030 Uiso 1 1 calc R . . . .
C25 C 0.5696(4) 0.9925(4) 0.8110(2) 0.0216(10) Uani 1 1 d . . . . .
C26 C 0.5711(5) 1.0956(4) 0.7888(2) 0.0286(11) Uani 1 1 d . . . . .
H26 H 0.501507 1.082076 0.747915 0.034 Uiso 1 1 calc R . . . .
C27 C 0.6710(5) 1.2178(4) 0.8246(3) 0.0306(11) Uani 1 1 d . . . . .
H27 H 0.666059 1.285704 0.808708 0.037 Uiso 1 1 calc R . . . .
C28 C 0.7776(5) 1.2423(4) 0.8829(2) 0.0299(11) Uani 1 1 d . . . . .
C29 C 0.7794(5) 1.1399(4) 0.9040(2) 0.0328(12) Uani 1 1 d . . . . .
H29 H 0.851919 1.153175 0.943286 0.039 Uiso 1 1 calc R . . . .
C30 C 0.6782(4) 1.0188(4) 0.8694(2) 0.0278(11) Uani 1 1 d . . . . .
H30 H 0.682730 0.951315 0.885900 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8889(5) 1.3736(4) 0.9206(3) 0.0520(15) Uani 1 1 d . . . . .
H31A H 0.899946 1.424020 0.886169 0.078 Uiso 1 1 d R . . . .
H31B H 0.978716 1.370500 0.933990 0.078 Uiso 1 1 d R . . . .
H31C H 0.858906 1.410160 0.965520 0.078 Uiso 1 1 d R . . . .
B1 B 0.2382(5) 0.3862(4) 0.7671(2) 0.0190(11) Uani 1 1 d . . . . .
B2 B 0.4701(5) 0.8479(4) 0.7651(2) 0.0177(11) Uani 1 1 d . . . . .
C1S C 0.9539(5) 0.6379(5) 0.8071(3) 0.0428(13) Uani 1 1 d . . . . .
H1S H 1.031540 0.629476 0.783666 0.051 Uiso 1 1 calc R . . . .
C2S C 0.9681(5) 0.6782(4) 0.8849(3) 0.0407(13) Uani 1 1 d . . . . .
H2S H 1.056051 0.698530 0.915451 0.049 Uiso 1 1 calc R . . . .
C3S C 0.8553(6) 0.6889(5) 0.9183(3) 0.0481(14) Uani 1 1 d . . . . .
H3S H 0.864928 0.716089 0.972027 0.058 Uiso 1 1 calc R . . . .
C4S C 0.7280(6) 0.6605(5) 0.8745(3) 0.0571(16) Uani 1 1 d . . . . .
H4S H 0.649972 0.668297 0.897804 0.068 Uiso 1 1 calc R . . . .
C5S C 0.7147(6) 0.6208(5) 0.7968(3) 0.0627(17) Uani 1 1 d . . . . .
H5S H 0.627065 0.600764 0.766049 0.075 Uiso 1 1 calc R . . . .
C6S C 0.8276(6) 0.6101(6) 0.7636(3) 0.0571(17) Uani 1 1 d . . . . .
H6S H 0.818100 0.583127 0.709888 0.069 Uiso 1 1 calc R . . . .
C7S C 0.3709(5) 0.9102(5) 0.5055(3) 0.0405(13) Uani 1 1 d . . . . .
H7S H 0.281534 0.847623 0.508981 0.049 Uiso 1 1 calc R . . . .
C8S C 0.4949(5) 0.9248(5) 0.5467(3) 0.0393(13) Uani 1 1 d . . . . .
H8S H 0.491229 0.873615 0.579204 0.047 Uiso 1 1 calc R . . . .
C9S C 0.6246(5) 1.0147(5) 0.5404(3) 0.0456(14) Uani 1 1 d . . . . .
H9S H 0.710872 1.024472 0.568016 0.055 Uiso 1 1 calc R . . . .
C10S C 0.0917(5) 1.0138(5) 0.5614(3) 0.0416(13) Uani 1 1 d . . . . .
H10S H 0.155057 1.023160 0.603944 0.050 Uiso 1 1 calc R . . . .
C11S C 0.0148(5) 0.8967(4) 0.5119(3) 0.0347(12) Uani 1 1 d . . . . .
H11S H 0.025397 0.825558 0.520313 0.042 Uiso 1 1 calc R . . . .
C12S C -0.0783(5) 0.8815(5) 0.4498(3) 0.0370(12) Uani 1 1 d . . . . .
H12S H -0.132161 0.800460 0.415403 0.044 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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 Fe1 Br1 176.82(9) . . ?
N3 Fe1 Br1 97.02(9) . . ?
N3 Fe1 N1 85.86(12) . . ?
N3 Fe1 N5 84.71(13) . . ?
N3 Fe1 N9 171.15(12) . . ?
N5 Fe1 Br1 92.22(9) . . ?
N5 Fe1 N1 86.70(12) . . ?
N5 Fe1 N9 96.53(13) . . ?
N7 Fe1 Br1 95.34(9) . . ?
N7 Fe1 N1 85.89(12) . . ?
N7 Fe1 N3 91.94(13) . . ?
N7 Fe1 N5 172.07(13) . . ?
N7 Fe1 N9 85.69(13) . . ?
N9 Fe1 Br1 91.70(9) . . ?
N9 Fe1 N1 85.46(12) . . ?
C1 N1 Fe1 118.4(3) . . ?
C5 N1 Fe1 118.8(3) . . ?
C5 N1 C1 121.5(3) . . ?
N3 N2 B1 123.1(3) . . ?
C8 N2 N3 108.3(3) . . ?
C8 N2 B1 128.5(3) . . ?
N2 N3 Fe1 118.8(2) . . ?
C6 N3 Fe1 134.3(3) . . ?
C6 N3 N2 106.6(3) . . ?
N5 N4 B1 118.4(3) . . ?
C11 N4 N5 109.2(3) . . ?
C11 N4 B1 132.3(3) . . ?
N4 N5 Fe1 122.3(2) . . ?
C9 N5 Fe1 130.9(3) . . ?
C9 N5 N4 106.3(3) . . ?
N7 N6 B2 121.9(3) . . ?
C21 N6 N7 108.9(3) . . ?
C21 N6 B2 129.1(3) . . ?
N6 N7 Fe1 119.9(2) . . ?
C19 N7 Fe1 133.2(3) . . ?
C19 N7 N6 106.8(3) . . ?
N9 N8 B2 119.1(3) . . ?
C24 N8 N9 109.0(3) . . ?
C24 N8 B2 131.0(3) . . ?
N8 N9 Fe1 121.0(2) . . ?
C22 N9 Fe1 130.9(3) . . ?
C22 N9 N8 106.5(3) . . ?
N1 C1 C2 119.0(4) . . ?
N1 C1 B1 118.8(3) . . ?
C2 C1 B1 122.0(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.1(4) . . ?
N1 C5 B2 118.6(3) . . ?
C4 C5 B2 121.9(4) . . ?
N3 C6 H6 124.4 . . ?
N3 C6 C7 111.1(4) . . ?
C7 C6 H6 124.4 . . ?
C6 C7 H7 127.7 . . ?
C8 C7 C6 104.5(4) . . ?
C8 C7 H7 127.7 . . ?
N2 C8 C7 109.4(4) . . ?
N2 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
N5 C9 H9 124.7 . . ?
N5 C9 C10 110.7(4) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 H10 127.4 . . ?
C9 C10 C11 105.3(4) . . ?
C11 C10 H10 127.4 . . ?
N4 C11 C10 108.5(4) . . ?
N4 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C13 C12 C17 115.3(4) . . ?
C13 C12 B1 125.5(4) . . ?
C17 C12 B1 118.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.0(4) . . ?
C14 C15 C18 121.5(5) . . ?
C16 C15 C18 121.5(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 118.8 . . ?
C16 C17 C12 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19 124.6 . . ?
N7 C19 C20 110.8(4) . . ?
C20 C19 H19 124.6 . . ?
C19 C20 H20 127.7 . . ?
C19 C20 C21 104.6(4) . . ?
C21 C20 H20 127.7 . . ?
N6 C21 C20 109.0(4) . . ?
N6 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N9 C22 H22 124.8 . . ?
N9 C22 C23 110.4(4) . . ?
C23 C22 H22 124.8 . . ?
C22 C23 H23 127.4 . . ?
C24 C23 C22 105.1(4) . . ?
C24 C23 H23 127.4 . . ?
N8 C24 C23 109.0(4) . . ?
N8 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 B2 124.2(4) . . ?
C30 C25 B2 119.2(4) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C31 121.7(4) . . ?
C29 C28 C27 117.0(4) . . ?
C29 C28 C31 121.3(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.1(4) . . ?
C29 C30 H30 118.9 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 B1 N4 106.1(3) . . ?
N2 B1 C1 110.4(3) . . ?
N2 B1 C12 105.8(3) . . ?
N4 B1 C1 103.2(3) . . ?
N4 B1 C12 114.8(3) . . ?
C12 B1 C1 116.2(3) . . ?
N6 B2 C5 110.7(3) . . ?
N6 B2 C25 104.8(3) . . ?
N8 B2 N6 107.2(3) . . ?
N8 B2 C5 102.9(3) . . ?
N8 B2 C25 113.9(3) . . ?
C25 B2 C5 117.1(3) . . ?
C2S C1S H1S 120.2 . . ?
C6S C1S H1S 120.2 . . ?
C6S C1S C2S 119.7(5) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S C1S 119.8(5) . . ?
C3S C2S H2S 120.1 . . ?
C2S C3S H3S 119.8 . . ?
C2S C3S C4S 120.5(5) . . ?
C4S C3S H3S 119.8 . . ?
C3S C4S H4S 120.3 . . ?
C3S C4S C5S 119.4(5) . . ?
C5S C4S H4S 120.3 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0(5) . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S C5S 120.7(5) . . ?
C1S C6S H6S 119.7 . . ?
C5S C6S H6S 119.7 . . ?
C8S C7S H7S 119.7 . . ?
C9S C7S H7S 119.7 2_676 . ?
C9S C7S C8S 120.5(5) 2_676 . ?
C7S C8S H8S 120.3 . . ?
C7S C8S C9S 119.4(5) . . ?
C9S C8S H8S 120.3 . . ?
C7S C9S C8S 120.1(5) 2_676 . ?
C7S C9S H9S 119.9 2_676 . ?
C8S C9S H9S 119.9 . . ?
C11S C10S H10S 119.5 . . ?
C11S C10S C12S 120.9(4) . 2_576 ?
C12S C10S H10S 119.5 2_576 . ?
C10S C11S H11S 119.9 . . ?
C10S C11S C12S 120.2(5) . . ?
C12S C11S H11S 119.9 . . ?
C10S C12S C11S 118.9(4) 2_576 . ?
C10S C12S H12S 120.6 2_576 . ?
C11S C12S H12S 120.6 . . ?
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
Br1 Fe1 2.4552(13) . ?
Fe1 N1 2.214(3) . ?
Fe1 N3 2.074(3) . ?
Fe1 N5 2.094(3) . ?
Fe1 N7 2.067(3) . ?
Fe1 N9 2.109(3) . ?
N1 C1 1.366(5) . ?
N1 C5 1.362(5) . ?
N2 N3 1.368(4) . ?
N2 C8 1.351(5) . ?
N2 B1 1.579(5) . ?
N3 C6 1.334(5) . ?
N4 N5 1.369(4) . ?
N4 C11 1.348(5) . ?
N4 B1 1.585(5) . ?
N5 C9 1.347(5) . ?
N6 N7 1.359(4) . ?
N6 C21 1.340(5) . ?
N6 B2 1.586(5) . ?
N7 C19 1.337(5) . ?
N8 N9 1.376(4) . ?
N8 C24 1.340(5) . ?
N8 B2 1.576(5) . ?
N9 C22 1.336(5) . ?
C1 C2 1.386(5) . ?
C1 B1 1.627(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 B2 1.616(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(6) . ?
C12 C17 1.403(5) . ?
C12 B1 1.606(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 C16 1.384(6) . ?
C15 C18 1.515(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 C30 1.394(5) . ?
C25 B2 1.612(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(6) . ?
C28 C29 1.385(6) . ?
C28 C31 1.505(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9601 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9599 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.376(6) . ?
C1S C6S 1.365(6) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.369(6) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.374(7) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.375(7) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.367(7) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.376(6) . ?
C7S C9S 1.371(6) 2_676 ?
C8S H8S 0.9500 . ?
C8S C9S 1.381(6) . ?
C9S H9S 0.9500 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.370(6) . ?
C10S C12S 1.379(6) 2_576 ?
C11S H11S 0.9500 . ?
C11S C12S 1.384(6) . ?
C12S H12S 0.9500 . ?
