#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:30:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/71/7717133.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_7717133
loop_
_publ_author_name
'Chen, Feng-Li'
'Liu, Xin-Li'
'Zhao, Yue'
'Li, Gang'
'Gao, Bo-Hong'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin crossover FeIII complexes with a substituted Hqnal
 ligand: effects of anions and solvents.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17233
_journal_page_last               17243
_journal_paper_doi               10.1039/d4dt01954g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, N O3, C H4 O'
_chemical_formula_sum            'C41 H28 Br2 Fe N5 O6'
_chemical_formula_weight         902.35
_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_date             2024-07-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                110.230(7)
_cell_angle_beta                 94.715(8)
_cell_angle_gamma                103.082(8)
_cell_formula_units_Z            2
_cell_length_a                   11.352(3)
_cell_length_b                   12.600(3)
_cell_length_c                   13.448(3)
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      53.859
_cell_measurement_theta_min      3.533
_cell_volume                     1730.7(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 VENTURE metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5871
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1510 before and 0.0975 after correction.
 
For component 2:
 wR2(int) was 0.1551 before and 0.0941 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 24348 reflections, Rint = 0.0904
 (16320 with I > 3sig(I), Rint = 0.0856)
;
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0674
_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)+(0.1627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4814
_reflns_number_total             5871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01954g2.cif
_cod_data_source_block           NO3@100K
_cod_depositor_comments
'Adding full bibliography for 7717133--7717140.cif.'
_cod_original_cell_volume        1730.8(7)
_cod_database_code               7717133
_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   0.660
_shelx_estimated_absorpt_t_min   0.590
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.589(3)
 0.411(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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 0.08834(8) 0.02665(7) 0.91173(7) 0.0420(3) Uani 1 1 d . . . . .
Br2 Br 0.62848(8) 0.02665(7) 0.25576(6) 0.0377(3) Uani 1 1 d . . . . .
Fe1 Fe 0.47106(10) 0.39420(7) 0.71528(8) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.6195(5) 0.5055(4) 0.7318(4) 0.0265(11) Uani 1 1 d . . . . .
O2 O 0.3940(5) 0.5122(4) 0.7796(4) 0.0248(11) Uani 1 1 d . . . . .
N1 N 0.5110(5) 0.3872(4) 0.8552(4) 0.0204(12) Uani 1 1 d . . . . .
N2 N 0.3201(6) 0.2724(5) 0.7029(5) 0.0260(14) Uani 1 1 d . . . . .
N3 N 0.5445(5) 0.2668(5) 0.6411(4) 0.0211(13) Uani 1 1 d . . . . .
N4 N 0.4263(5) 0.3903(5) 0.5723(4) 0.0225(12) Uani 1 1 d . . . . .
C1 C 0.3262(7) 0.5578(6) 0.7307(5) 0.0235(15) Uani 1 1 d . . . . .
C2 C 0.2796(8) 0.6482(6) 0.7993(6) 0.0317(17) Uani 1 1 d . . . . .
H2 H 0.301078 0.672844 0.875183 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2060(8) 0.6990(6) 0.7584(6) 0.0311(17) Uani 1 1 d . . . . .
H3 H 0.177624 0.758932 0.806743 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1689(6) 0.6660(6) 0.6448(6) 0.0262(15) Uani 1 1 d . . . . .
C5 C 0.2187(7) 0.5816(6) 0.5745(6) 0.0278(16) Uani 1 1 d . . . . .
C6 C 0.2999(7) 0.5263(5) 0.6173(6) 0.0242(15) Uani 1 1 d . . . . .
C7 C 0.3542(6) 0.4480(6) 0.5454(5) 0.0236(14) Uani 1 1 d . . . . .
H7 H 0.337148 0.436010 0.471364 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1867(8) 0.5536(7) 0.4619(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.218133 0.496794 0.412958 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1124(9) 0.6061(8) 0.4229(7) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.095178 0.588339 0.347692 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0598(9) 0.6886(8) 0.4959(8) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.004028 0.722243 0.468804 0.060 Uiso 1 1 calc R U . . .
C11 C 0.0904(9) 0.7182(8) 0.6037(7) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.058177 0.775040 0.651870 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4706(7) 0.3099(6) 0.4916(5) 0.0232(15) Uani 1 1 d . . . . .
C13 C 0.4550(7) 0.2879(6) 0.3839(5) 0.0260(16) Uani 1 1 d . . . . .
H13 H 0.412177 0.330784 0.355666 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5025(7) 0.2017(6) 0.3144(6) 0.0287(16) Uani 1 1 d . . . . .
H14 H 0.489547 0.186211 0.239465 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5663(7) 0.1403(6) 0.3522(6) 0.0277(16) Uani 1 1 d . . . . .
C16 C 0.5847(7) 0.1589(6) 0.4632(6) 0.0286(16) Uani 1 1 d . . . . .
C17 C 0.6470(7) 0.0975(6) 0.5120(6) 0.0310(17) Uani 1 1 d . . . . .
H17 H 0.682131 0.039475 0.469222 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6558(7) 0.1223(6) 0.6190(6) 0.0303(17) Uani 1 1 d . . . . .
H18 H 0.697627 0.082114 0.651693 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6029(7) 0.2074(6) 0.6817(6) 0.0300(17) Uani 1 1 d . . . . .
H19 H 0.609501 0.223049 0.756561 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5341(6) 0.2434(5) 0.5318(5) 0.0207(14) Uani 1 1 d . . . . .
C21 C 0.7115(7) 0.5500(6) 0.8131(5) 0.0263(15) Uani 1 1 d . . . . .
C22 C 0.8128(7) 0.6377(6) 0.8053(6) 0.0304(17) Uani 1 1 d . . . . .
H22 H 0.809107 0.660423 0.745038 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9140(8) 0.6879(7) 0.8848(6) 0.0378(19) Uani 1 1 d . . . . .
H23 H 0.979777 0.745766 0.878535 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9245(7) 0.6571(6) 0.9756(6) 0.0321(17) Uani 1 1 d . . . . .
C25 C 0.8278(6) 0.5761(6) 0.9884(5) 0.0258(15) Uani 1 1 d . . . . .
C26 C 0.7172(8) 0.5201(5) 0.9056(6) 0.0242(14) Uani 1 1 d . . . . .
C27 C 0.8384(8) 0.5535(7) 1.0835(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.771259 0.501470 1.095431 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9457(8) 0.6058(8) 1.1610(6) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.952198 0.587116 1.223522 0.052 Uiso 1 1 calc R U . . .
C29 C 1.0440(9) 0.6865(8) 1.1459(7) 0.052(3) Uani 1 1 d . . . . .
H29 H 1.116975 0.722799 1.198408 0.062 Uiso 1 1 calc R U . . .
C30 C 1.0338(8) 0.7123(7) 1.0553(7) 0.043(2) Uani 1 1 d . . . . .
H30 H 1.099680 0.767108 1.045177 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6156(6) 0.4432(5) 0.9218(5) 0.0222(14) Uani 1 1 d . . . . .
H31 H 0.623881 0.430964 0.987564 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4155(7) 0.3081(5) 0.8790(5) 0.0239(15) Uani 1 1 d . . . . .
C33 C 0.4163(8) 0.2849(6) 0.9718(6) 0.0305(17) Uani 1 1 d . . . . .
H33 H 0.483952 0.325518 1.029507 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3177(8) 0.2015(6) 0.9812(6) 0.0311(17) Uani 1 1 d . . . . .
H34 H 0.319830 0.185189 1.045122 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2168(7) 0.1423(6) 0.8990(6) 0.0309(16) Uani 1 1 d . . . . .
C36 C 0.2109(7) 0.1647(6) 0.8021(6) 0.0290(16) Uani 1 1 d . . . . .
C37 C 0.3117(7) 0.2474(5) 0.7938(5) 0.0250(15) Uani 1 1 d . . . . .
C38 C 0.1141(8) 0.1096(6) 0.7126(6) 0.0362(18) Uani 1 1 d . . . . .
H38 H 0.042599 0.055428 0.715893 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1225(8) 0.1332(6) 0.6227(6) 0.0352(18) Uani 1 1 d . . . . .
H39 H 0.057972 0.095012 0.562210 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2291(8) 0.2160(6) 0.6193(6) 0.0329(17) Uani 1 1 d . . . . .
H40 H 0.235326 0.231374 0.555276 0.040 Uiso 1 1 calc R U . . .
O3 O 0.1777(6) 0.0472(5) 0.3551(5) 0.0541(16) Uani 1 1 d . . . . .
O4 O 0.1726(5) 0.2221(5) 0.3727(4) 0.0381(13) Uani 1 1 d . . . . .
O5 O 0.2142(6) 0.1075(5) 0.2231(5) 0.0437(14) Uani 1 1 d . . . . .
N5 N 0.1890(6) 0.1247(6) 0.3162(6) 0.0390(16) Uani 1 1 d . . . . .
O6 O 0.3089(7) -0.0905(5) 0.1460(5) 0.0573(17) Uani 1 1 d . . . . .
H6 H 0.276391 -0.037199 0.177122 0.086 Uiso 1 1 calc R U . . .
C41 C 0.3513(11) -0.0729(8) 0.0551(8) 0.063(3) Uani 1 1 d . . . . .
H41A H 0.280856 -0.090272 -0.000778 0.094 Uiso 1 1 calc R U . . .
H41B H 0.403019 -0.125149 0.027092 0.094 Uiso 1 1 calc R U . . .
H41C H 0.399381 0.009052 0.076206 0.094 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'
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
O1 Fe1 O2 92.0(2) . . ?
O1 Fe1 N1 93.6(2) . . ?
O1 Fe1 N2 176.4(2) . . ?
O1 Fe1 N3 89.9(2) . . ?
O1 Fe1 N4 89.4(2) . . ?
O2 Fe1 N1 88.6(2) . . ?
O2 Fe1 N2 90.0(2) . . ?
O2 Fe1 N3 176.9(2) . . ?
O2 Fe1 N4 93.6(2) . . ?
N1 Fe1 N2 83.5(2) . . ?
N1 Fe1 N3 93.8(2) . . ?
N3 Fe1 N2 88.3(2) . . ?
N4 Fe1 N1 176.3(2) . . ?
N4 Fe1 N2 93.5(2) . . ?
N4 Fe1 N3 83.9(2) . . ?
C21 O1 Fe1 127.6(5) . . ?
C1 O2 Fe1 127.4(4) . . ?
C31 N1 Fe1 125.2(5) . . ?
C31 N1 C32 121.6(6) . . ?
C32 N1 Fe1 113.1(4) . . ?
C37 N2 Fe1 113.8(5) . . ?
C40 N2 Fe1 127.7(5) . . ?
C40 N2 C37 118.6(7) . . ?
C19 N3 Fe1 129.4(5) . . ?
C19 N3 C20 118.6(6) . . ?
C20 N3 Fe1 112.0(4) . . ?
C7 N4 Fe1 125.8(5) . . ?
C7 N4 C12 120.1(6) . . ?
C12 N4 Fe1 113.9(4) . . ?
O2 C1 C2 116.0(6) . . ?
O2 C1 C6 125.0(6) . . ?
C6 C1 C2 119.0(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.5(6) . . ?
C11 C4 C3 121.8(7) . . ?
C11 C4 C5 120.6(7) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 C8 117.3(6) . . ?
C8 C5 C6 122.0(6) . . ?
C1 C6 C5 118.6(6) . . ?
C7 C6 C1 122.1(6) . . ?
C7 C6 C5 119.1(6) . . ?
N4 C7 C6 125.6(6) . . ?
N4 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C5 C8 H8 119.1 . . ?
C9 C8 C5 121.7(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C4 C11 H11 119.6 . . ?
C10 C11 C4 120.9(8) . . ?
C10 C11 H11 119.6 . . ?
N4 C12 C20 113.4(6) . . ?
C13 C12 N4 127.7(6) . . ?
C13 C12 C20 118.9(6) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 Br2 119.8(5) . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 Br2 119.4(5) . . ?
C15 C16 C17 125.9(7) . . ?
C20 C16 C15 117.2(6) . . ?
C20 C16 C17 116.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
N3 C19 C18 122.9(7) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N3 C20 C12 116.6(6) . . ?
N3 C20 C16 122.0(6) . . ?
C16 C20 C12 121.4(6) . . ?
O1 C21 C22 115.2(6) . . ?
O1 C21 C26 125.6(7) . . ?
C26 C21 C22 119.1(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(8) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C30 119.5(8) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 C30 120.6(8) . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 C27 118.2(7) . . ?
C27 C25 C26 122.1(7) . . ?
C21 C26 C25 119.0(7) . . ?
C31 C26 C21 121.2(7) . . ?
C31 C26 C25 119.8(7) . . ?
C25 C27 H27 119.3 . . ?
C28 C27 C25 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C24 C30 H30 119.8 . . ?
C29 C30 C24 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C26 126.6(6) . . ?
N1 C31 H31 116.7 . . ?
C26 C31 H31 116.7 . . ?
C33 C32 N1 126.8(7) . . ?
C33 C32 C37 119.1(7) . . ?
C37 C32 N1 114.1(6) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 Br1 120.3(6) . . ?
C34 C35 C36 120.7(7) . . ?
C36 C35 Br1 118.9(6) . . ?
C37 C36 C35 117.0(7) . . ?
C37 C36 C38 116.9(7) . . ?
C38 C36 C35 126.1(7) . . ?
N2 C37 C32 115.4(6) . . ?
N2 C37 C36 122.7(7) . . ?
C36 C37 C32 121.8(6) . . ?
C36 C38 H38 119.7 . . ?
C39 C38 C36 120.5(8) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(7) . . ?
C40 C39 H39 120.3 . . ?
N2 C40 C39 121.9(7) . . ?
N2 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O3 N5 O4 117.7(7) . . ?
O3 N5 O5 121.9(7) . . ?
O5 N5 O4 120.4(6) . . ?
C41 O6 H6 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 C35 1.879(7) . ?
Br2 C15 1.885(7) . ?
Fe1 O1 1.873(5) . ?
Fe1 O2 1.883(5) . ?
Fe1 N1 1.936(5) . ?
Fe1 N2 1.976(7) . ?
Fe1 N3 1.975(5) . ?
Fe1 N4 1.929(5) . ?
O1 C21 1.313(8) . ?
O2 C1 1.317(8) . ?
N1 C31 1.310(9) . ?
N1 C32 1.435(9) . ?
N2 C37 1.369(9) . ?
N2 C40 1.327(10) . ?
N3 C19 1.320(9) . ?
N3 C20 1.386(8) . ?
N4 C7 1.316(9) . ?
N4 C12 1.421(8) . ?
C1 C2 1.433(9) . ?
C1 C6 1.422(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.436(10) . ?
C4 C5 1.416(9) . ?
C4 C11 1.404(10) . ?
C5 C6 1.465(9) . ?
C5 C8 1.425(10) . ?
C6 C7 1.416(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.357(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.440(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(9) . ?
C12 C20 1.426(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(10) . ?
C15 C16 1.418(10) . ?
C16 C17 1.433(10) . ?
C16 C20 1.414(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.441(10) . ?
C21 C26 1.420(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(12) . ?
C24 C25 1.387(10) . ?
C24 C30 1.430(11) . ?
C25 C26 1.463(10) . ?
C25 C27 1.404(11) . ?
C26 C31 1.414(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.410(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(13) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.377(10) . ?
C32 C37 1.432(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(11) . ?
C35 C36 1.425(10) . ?
C36 C37 1.403(10) . ?
C36 C38 1.413(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.347(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.423(11) . ?
C40 H40 0.9500 . ?
O3 N5 1.246(8) . ?
O4 N5 1.265(8) . ?
O5 N5 1.264(9) . ?
O6 H6 0.8400 . ?
O6 C41 1.418(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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
Br1 C35 C36 C37 -176.8(5) . . . . ?
Br1 C35 C36 C38 1.8(10) . . . . ?
Br2 C15 C16 C17 -0.7(10) . . . . ?
Br2 C15 C16 C20 -178.7(5) . . . . ?
Fe1 O1 C21 C22 -177.9(4) . . . . ?
Fe1 O1 C21 C26 1.2(10) . . . . ?
Fe1 O2 C1 C2 -179.1(5) . . . . ?
Fe1 O2 C1 C6 -1.0(10) . . . . ?
Fe1 N1 C31 C26 1.1(10) . . . . ?
Fe1 N1 C32 C33 -179.5(6) . . . . ?
Fe1 N1 C32 C37 1.9(7) . . . . ?
Fe1 N2 C37 C32 -3.4(8) . . . . ?
Fe1 N2 C37 C36 179.1(5) . . . . ?
Fe1 N2 C40 C39 -177.3(5) . . . . ?
Fe1 N3 C19 C18 -176.8(6) . . . . ?
Fe1 N3 C20 C12 -2.1(7) . . . . ?
Fe1 N3 C20 C16 177.3(5) . . . . ?
Fe1 N4 C7 C6 2.2(10) . . . . ?
Fe1 N4 C12 C13 -179.5(6) . . . . ?
Fe1 N4 C12 C20 3.1(7) . . . . ?
O1 Fe1 O2 C1 95.2(6) . . . . ?
O1 C21 C22 C23 -178.8(7) . . . . ?
O1 C21 C26 C25 178.7(6) . . . . ?
O1 C21 C26 C31 -5.2(11) . . . . ?
O2 Fe1 O1 C21 91.4(6) . . . . ?
O2 C1 C2 C3 -178.0(7) . . . . ?
O2 C1 C6 C5 177.5(7) . . . . ?
O2 C1 C6 C7 -5.5(11) . . . . ?
N1 Fe1 O1 C21 2.7(6) . . . . ?
N1 Fe1 O2 C1 -171.2(6) . . . . ?
N1 C32 C33 C34 -177.4(6) . . . . ?
N1 C32 C37 N2 1.0(9) . . . . ?
N1 C32 C37 C36 178.5(6) . . . . ?
N2 Fe1 O2 C1 -87.7(6) . . . . ?
N3 Fe1 O1 C21 -91.1(6) . . . . ?
N4 Fe1 O1 C21 -175.0(6) . . . . ?
N4 Fe1 O2 C1 5.7(6) . . . . ?
N4 C12 C13 C14 -178.0(7) . . . . ?
N4 C12 C20 N3 -0.6(9) . . . . ?
N4 C12 C20 C16 180.0(6) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C1 C6 C7 N4 4.8(11) . . . . ?
C2 C1 C6 C5 -4.4(10) . . . . ?
C2 C1 C6 C7 172.5(7) . . . . ?
C2 C3 C4 C5 -3.8(11) . . . . ?
C2 C3 C4 C11 178.8(8) . . . . ?
C3 C4 C5 C6 3.0(10) . . . . ?
C3 C4 C5 C8 -176.8(7) . . . . ?
C3 C4 C11 C10 177.7(8) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 -176.0(7) . . . . ?
C4 C5 C8 C9 0.6(13) . . . . ?
C5 C4 C11 C10 0.4(13) . . . . ?
C5 C6 C7 N4 -178.3(7) . . . . ?
C5 C8 C9 C10 -2.6(15) . . . . ?
C6 C1 C2 C3 3.8(11) . . . . ?
C6 C5 C8 C9 -179.3(9) . . . . ?
C7 N4 C12 C13 5.1(11) . . . . ?
C7 N4 C12 C20 -172.4(6) . . . . ?
C8 C5 C6 C1 -179.2(7) . . . . ?
C8 C5 C6 C7 3.8(11) . . . . ?
C8 C9 C10 C11 3.6(16) . . . . ?
C9 C10 C11 C4 -2.5(15) . . . . ?
C11 C4 C5 C6 -179.5(7) . . . . ?
C11 C4 C5 C8 0.6(11) . . . . ?
C12 N4 C7 C6 177.1(7) . . . . ?
C12 C13 C14 C15 -1.3(11) . . . . ?
C13 C12 C20 N3 -178.3(6) . . . . ?
C13 C12 C20 C16 2.3(10) . . . . ?
C13 C14 C15 Br2 -179.6(5) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C14 C15 C16 C17 178.1(7) . . . . ?
C14 C15 C16 C20 0.0(10) . . . . ?
C15 C16 C17 C18 -178.5(7) . . . . ?
C15 C16 C20 N3 178.6(6) . . . . ?
C15 C16 C20 C12 -2.0(10) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C17 C16 C20 N3 0.4(10) . . . . ?
C17 C16 C20 C12 179.8(6) . . . . ?
C17 C18 C19 N3 -0.5(12) . . . . ?
C19 N3 C20 C12 -179.8(6) . . . . ?
C19 N3 C20 C16 -0.4(10) . . . . ?
C20 N3 C19 C18 0.5(11) . . . . ?
C20 C12 C13 C14 -0.7(10) . . . . ?
C20 C16 C17 C18 -0.4(10) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C26 C31 N1 3.9(11) . . . . ?
C22 C21 C26 C25 -2.2(9) . . . . ?
C22 C21 C26 C31 173.8(6) . . . . ?
C22 C23 C24 C25 -2.4(12) . . . . ?
C22 C23 C24 C30 179.3(7) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C23 C24 C25 C27 -175.8(7) . . . . ?
C23 C24 C30 C29 177.7(8) . . . . ?
C24 C25 C26 C21 0.2(10) . . . . ?
C24 C25 C26 C31 -175.9(6) . . . . ?
C24 C25 C27 C28 -3.4(12) . . . . ?
C25 C24 C30 C29 -0.6(12) . . . . ?
C25 C26 C31 N1 180.0(6) . . . . ?
C25 C27 C28 C29 2.4(13) . . . . ?
C26 C21 C22 C23 2.0(10) . . . . ?
C26 C25 C27 C28 178.7(7) . . . . ?
C27 C25 C26 C21 178.0(7) . . . . ?
C27 C25 C26 C31 1.9(10) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C29 C30 C24 -0.5(13) . . . . ?
C30 C24 C25 C26 -179.6(7) . . . . ?
C30 C24 C25 C27 2.5(11) . . . . ?
C31 N1 C32 C33 3.3(10) . . . . ?
C31 N1 C32 C37 -175.2(6) . . . . ?
C32 N1 C31 C26 177.9(6) . . . . ?
C32 C33 C34 C35 -1.1(11) . . . . ?
C33 C32 C37 N2 -177.7(6) . . . . ?
C33 C32 C37 C36 -0.2(10) . . . . ?
C33 C34 C35 Br1 177.7(5) . . . . ?
C33 C34 C35 C36 0.1(11) . . . . ?
C34 C35 C36 C37 0.8(10) . . . . ?
C34 C35 C36 C38 179.4(7) . . . . ?
C35 C36 C37 N2 176.6(6) . . . . ?
C35 C36 C37 C32 -0.8(10) . . . . ?
C35 C36 C38 C39 -176.0(7) . . . . ?
C36 C38 C39 C40 -1.1(12) . . . . ?
C37 N2 C40 C39 1.6(10) . . . . ?
C37 C32 C33 C34 1.1(10) . . . . ?
C37 C36 C38 C39 2.6(11) . . . . ?
C38 C36 C37 N2 -2.1(11) . . . . ?
C38 C36 C37 C32 -179.5(6) . . . . ?
C38 C39 C40 N2 -1.1(12) . . . . ?
C40 N2 C37 C32 177.6(6) . . . . ?
C40 N2 C37 C36 0.0(10) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.589(3)
2 0.411(3)
