#------------------------------------------------------------------------------
#$Date: 2024-10-03 00:51:22 +0200 (Thu 03 de Oct de 2024) $
#$Revision: 294992 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717134.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_7717134
loop_
_publ_author_name
'Chen, Fengli'
'Liu, Xin-li'
'Zhao, Yue'
'Li, Gang'
'Gao, Bohong'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin Crossover FeIII Complexes with a Substituted Hqnal Ligand: Effects
 of Anions and Solvents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT01954G
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C H4 O, N O3'
_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                110.74(3)
_cell_angle_beta                 95.023(17)
_cell_angle_gamma                103.366(19)
_cell_formula_units_Z            2
_cell_length_a                   11.649(7)
_cell_length_b                   12.268(8)
_cell_length_c                   13.964(8)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.99
_cell_volume                     1784.0(19)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.956
_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            6298
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.192
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.6670.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3356
_reflns_number_total             6298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01954g2.cif
_cod_data_source_block           NO3@300K
_cod_original_cell_volume        1784.0(18)
_cod_database_code               7717134
_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   0.668
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.716(6)
 0.284(6)
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. Restrained distances
 N5-O3 \\sim N5A-O3A
 with sigma of 0.02
 O3-N5 \\sim O3A-N5A
 with sigma of 0.01
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 N5-O5 \\sim N5A-O5A
 with sigma of 0.01
 N5-O4 \\sim N5A-O4A
 with sigma of 0.01
 O5-O4 \\sim O5A-O4A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O3 \\sim N5 \\sim O5 \\sim O4 \\sim N5A \\sim O3A \\sim O5A \\sim O4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(N5A)=Sof(O3A)=Sof(O5A)=Sof(O4A)=1-FVAR(1)
 Sof(N5)=Sof(O3)=Sof(O5)=Sof(O4)=FVAR(1)
 Fixed X: N5A(0.18482)
6.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C13(H13), C14(H14), C7(H7), C2(H2), C3(H3),
 C8(H8), C9(H9), C10(H10), C11(H11), C40(H40), C39(H39), C38(H38), C33(H33),
 C34(H34), C31(H31), C27(H27), C28(H28), C29(H29), C30(H30), C23(H23), C22(H22)
6.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
6.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
Fe1 Fe 0.47187(11) 0.91055(12) 0.71912(11) 0.0489(4) Uani 1 1 d . . . . .
C19 C 0.6081(8) 0.7098(9) 0.6708(8) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.617370 0.727096 0.741967 0.073 Uiso 1 1 calc R U . . .
Br1 Br 0.62515(12) 0.52715(12) 0.26152(12) 0.0932(5) Uani 1 1 d . . . . .
N3 N 0.5465(6) 0.7691(6) 0.6334(6) 0.0498(19) Uani 1 1 d . . . . .
O2 O 0.3859(6) 1.0303(6) 0.7600(5) 0.0683(19) Uani 1 1 d . . . . .
C18 C 0.6595(9) 0.6237(10) 0.6111(10) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.701074 0.583613 0.640724 0.089 Uiso 1 1 calc R U . . .
Br2 Br 0.09212(12) 0.52237(12) 0.91525(13) 0.0998(6) Uani 1 1 d . . . . .
O1 O 0.6280(5) 1.0253(6) 0.7577(5) 0.0569(16) Uani 1 1 d . . . . .
N4 N 0.4207(6) 0.8920(6) 0.5675(6) 0.0458(17) Uani 1 1 d . . . . .
N2 N 0.3171(6) 0.7710(6) 0.7113(6) 0.0505(19) Uani 1 1 d . . . . .
C17 C 0.6465(9) 0.6005(9) 0.5077(11) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.681213 0.544109 0.466139 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5100(6) 0.8879(6) 0.8591(6) 0.0444(17) Uani 1 1 d . . . . .
C16 C 0.5820(8) 0.6589(8) 0.4604(9) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.5316(7) 0.7433(8) 0.5277(8) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.4661(7) 0.8103(7) 0.4911(7) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.4509(7) 0.7883(8) 0.3869(7) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.408192 0.830563 0.361177 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4985(8) 0.7030(9) 0.3181(9) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.487016 0.688985 0.247527 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5618(8) 0.6407(9) 0.3552(9) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.3434(7) 0.9421(8) 0.5372(8) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.323265 0.920256 0.465618 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2876(8) 1.0247(8) 0.5996(9) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.3116(8) 1.0649(9) 0.7090(9) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.2530(10) 1.1501(9) 0.7682(9) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.268417 1.178480 0.840544 0.086 Uiso 1 1 calc R U . . .
C3 C 0.1751(11) 1.1898(11) 0.7196(12) 0.090(4) Uani 1 1 d . . . . .
H3 H 0.135432 1.241626 0.759994 0.108 Uiso 1 1 calc R U . . .
C4 C 0.1521(9) 1.1558(10) 0.6111(10) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.2087(7) 1.0746(8) 0.5499(8) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.1876(8) 1.0463(9) 0.4408(8) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.225809 0.994676 0.398031 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1125(10) 1.0938(11) 0.3982(10) 0.091(4) Uani 1 1 d . . . . .
H9 H 0.098024 1.071631 0.326347 0.109 Uiso 1 1 calc R U . . .
C10 C 0.0570(11) 1.1744(13) 0.4593(14) 0.104(5) Uani 1 1 d . . . . .
H10 H 0.006590 1.206710 0.428925 0.125 Uiso 1 1 calc R U . . .
C11 C 0.0771(10) 1.2059(11) 0.5645(14) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.041046 1.260976 0.606023 0.115 Uiso 1 1 calc R U . . .
C40 C 0.2251(8) 0.7138(9) 0.6323(8) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.227914 0.729325 0.571917 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1238(9) 0.6309(10) 0.6378(11) 0.084(4) Uani 1 1 d . . . . .
H39 H 0.059679 0.593713 0.581857 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1179(9) 0.6040(10) 0.7228(12) 0.083(4) Uani 1 1 d . . . . .
H38 H 0.050441 0.547599 0.724937 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2133(8) 0.6611(8) 0.8082(9) 0.057(3) Uani 1 1 d . . . . .
C37 C 0.3147(7) 0.7462(8) 0.7992(7) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.4172(7) 0.8070(8) 0.8796(7) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.4162(8) 0.7812(8) 0.9683(8) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.481813 0.820656 1.022955 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3175(10) 0.6961(9) 0.9774(9) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.319006 0.680307 1.037864 0.082 Uiso 1 1 calc R U . . .
C35 C 0.2207(9) 0.6374(9) 0.8996(10) 0.069(3) Uani 1 1 d . . . . .
C31 C 0.6142(8) 0.9347(8) 0.9212(7) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.621993 0.911533 0.977551 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7168(7) 1.0164(7) 0.9132(7) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.8213(8) 1.0650(8) 0.9980(8) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.8258(8) 1.0383(9) 1.0876(8) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.758801 0.986324 1.095696 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9274(9) 1.0875(11) 1.1640(9) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.928466 1.066631 1.221849 0.093 Uiso 1 1 calc R U . . .
C29 C 1.0280(10) 1.1673(11) 1.1561(11) 0.087(4) Uani 1 1 d . . . . .
H29 H 1.095349 1.201856 1.209143 0.104 Uiso 1 1 calc R U . . .
C30 C 1.0271(9) 1.1944(12) 1.0702(10) 0.086(4) Uani 1 1 d . . . . .
H30 H 1.095809 1.245985 1.064032 0.103 Uiso 1 1 calc R U . . .
C24 C 0.9267(8) 1.1477(9) 0.9909(9) 0.063(3) Uani 1 1 d . . . . .
C23 C 0.9235(9) 1.1828(9) 0.9045(9) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.992139 1.235887 0.900000 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8253(9) 1.1428(9) 0.8278(9) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.826903 1.169241 0.773095 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7201(8) 1.0601(8) 0.8324(8) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.3101(13) 1.3888(15) 1.1408(16) 0.196(7) Uani 1 1 d . . . . .
H6 H 0.269015 1.432768 1.168416 0.293 Uiso 1 1 calc R U . . .
C41 C 0.3380(18) 1.408(2) 1.0528(14) 0.179(9) Uani 1 1 d . . . . .
H41A H 0.368985 1.493524 1.069794 0.269 Uiso 1 1 calc R U . . .
H41B H 0.266951 1.375744 0.999846 0.269 Uiso 1 1 calc R U . . .
H41C H 0.397375 1.367928 1.027511 0.269 Uiso 1 1 calc R U . . .
N5 N 0.179(2) 1.619(2) 1.310(2) 0.113(5) Uani 0.52(3) 1 d D U P A 1
O3 O 0.177(2) 1.7166(19) 1.375(2) 0.111(6) Uani 0.52(3) 1 d D U P A 1
O5 O 0.2156(19) 1.618(2) 1.2255(17) 0.113(6) Uani 0.52(3) 1 d D U P A 1
O4 O 0.176(2) 1.523(2) 1.321(3) 0.122(6) Uani 0.52(3) 1 d D U P A 1
N5A N 0.184820 1.614(2) 1.327(2) 0.112(5) Uani 0.48(3) 1 d D U P A 2
O3A O 0.151(3) 1.704(2) 1.335(3) 0.116(6) Uani 0.48(3) 1 d D U P A 2
O5A O 0.209(2) 1.554(3) 1.238(2) 0.135(7) Uani 0.48(3) 1 d D U P A 2
O4A O 0.178(2) 1.563(3) 1.388(3) 0.120(6) Uani 0.48(3) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 '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'
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
O2 Fe1 N3 165.0(3) . . ?
O2 Fe1 O1 95.4(3) . . ?
O2 Fe1 N4 87.1(3) . . ?
O2 Fe1 N2 91.0(3) . . ?
O2 Fe1 N1 101.0(3) . . ?
O1 Fe1 N3 89.8(3) . . ?
O1 Fe1 N4 101.5(3) . . ?
O1 Fe1 N2 164.0(3) . . ?
O1 Fe1 N1 87.3(3) . . ?
N4 Fe1 N3 78.0(3) . . ?
N4 Fe1 N2 93.4(3) . . ?
N4 Fe1 N1 167.5(3) . . ?
N2 Fe1 N3 87.7(3) . . ?
N1 Fe1 N3 93.3(3) . . ?
N1 Fe1 N2 77.0(3) . . ?
N3 C19 H19 117.7 . . ?
N3 C19 C18 124.6(10) . . ?
C18 C19 H19 117.7 . . ?
C19 N3 Fe1 127.7(7) . . ?
C19 N3 C20 118.1(8) . . ?
C20 N3 Fe1 114.1(5) . . ?
C1 O2 Fe1 134.0(7) . . ?
C19 C18 H18 121.5 . . ?
C17 C18 C19 117.0(9) . . ?
C17 C18 H18 121.5 . . ?
C21 O1 Fe1 134.9(6) . . ?
C12 N4 Fe1 115.6(5) . . ?
C7 N4 Fe1 125.1(6) . . ?
C7 N4 C12 119.0(8) . . ?
C40 N2 Fe1 125.7(7) . . ?
C40 N2 C37 119.5(8) . . ?
C37 N2 Fe1 114.7(6) . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.6(9) . . ?
C16 C17 H17 118.7 . . ?
C32 N1 Fe1 115.6(5) . . ?
C31 N1 Fe1 124.4(6) . . ?
C31 N1 C32 119.8(7) . . ?
C20 C16 C17 115.8(10) . . ?
C15 C16 C17 127.2(9) . . ?
C15 C16 C20 117.0(8) . . ?
N3 C20 C16 122.0(8) . . ?
N3 C20 C12 116.2(8) . . ?
C16 C20 C12 121.8(9) . . ?
N4 C12 C20 115.7(8) . . ?
C13 C12 N4 126.4(7) . . ?
C13 C12 C20 117.9(8) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(10) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 Br1 118.7(7) . . ?
C14 C15 Br1 119.1(8) . . ?
C14 C15 C16 122.2(9) . . ?
N4 C7 H7 115.9 . . ?
N4 C7 C6 128.1(9) . . ?
C6 C7 H7 115.9 . . ?
C7 C6 C5 119.3(9) . . ?
C1 C6 C7 121.1(8) . . ?
C1 C6 C5 119.6(8) . . ?
O2 C1 C6 123.6(8) . . ?
O2 C1 C2 118.1(10) . . ?
C6 C1 C2 118.4(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.9(10) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C11 121.0(11) . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 C11 120.4(12) . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 C8 117.1(8) . . ?
C8 C5 C6 123.1(8) . . ?
C5 C8 H8 119.5 . . ?
C9 C8 C5 120.9(10) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(12) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(10) . . ?
C11 C10 H10 120.4 . . ?
C4 C11 H11 119.7 . . ?
C10 C11 C4 120.7(11) . . ?
C10 C11 H11 119.7 . . ?
N2 C40 H40 119.3 . . ?
N2 C40 C39 121.5(11) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.9(11) . . ?
C38 C39 H39 119.6 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C36 120.0(10) . . ?
C36 C38 H38 120.0 . . ?
C38 C36 C37 117.0(10) . . ?
C38 C36 C35 125.7(10) . . ?
C35 C36 C37 117.2(9) . . ?
N2 C37 C36 121.1(8) . . ?
N2 C37 C32 117.1(8) . . ?
C32 C37 C36 121.8(8) . . ?
N1 C32 C37 115.2(7) . . ?
C33 C32 N1 127.3(8) . . ?
C33 C32 C37 117.5(8) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(10) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 H34 119.5 . . ?
C36 C35 Br2 119.5(8) . . ?
C34 C35 Br2 119.1(9) . . ?
C34 C35 C36 121.4(9) . . ?
N1 C31 H31 116.2 . . ?
N1 C31 C26 127.7(8) . . ?
C26 C31 H31 116.2 . . ?
C31 C26 C25 117.7(8) . . ?
C21 C26 C31 123.3(8) . . ?
C21 C26 C25 118.8(8) . . ?
C27 C25 C26 124.7(8) . . ?
C27 C25 C24 116.8(9) . . ?
C24 C25 C26 118.5(9) . . ?
C25 C27 H27 119.3 . . ?
C28 C27 C25 121.3(10) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(11) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(11) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C24 122.1(11) . . ?
C24 C30 H30 118.9 . . ?
C30 C24 C25 119.5(10) . . ?
C30 C24 C23 121.9(10) . . ?
C23 C24 C25 118.6(9) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 C24 123.4(9) . . ?
C22 C23 H23 118.3 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.1(10) . . ?
C21 C22 H22 120.4 . . ?
O1 C21 C26 121.8(8) . . ?
O1 C21 C22 116.9(9) . . ?
C26 C21 C22 121.3(9) . . ?
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 . . ?
O3 N5 O5 118(2) . . ?
O3 N5 O4 129(3) . . ?
O4 N5 O5 111(2) . . ?
O3A N5A O5A 117(3) . . ?
O3A N5A O4A 126(3) . . ?
O4A N5A O5A 115(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
Fe1 N3 2.146(7) . ?
Fe1 O2 1.917(6) . ?
Fe1 O1 1.920(6) . ?
Fe1 N4 2.066(7) . ?
Fe1 N2 2.144(7) . ?
Fe1 N1 2.094(7) . ?
C19 H19 0.9300 . ?
C19 N3 1.328(10) . ?
C19 C18 1.388(14) . ?
Br1 C15 1.884(9) . ?
N3 C20 1.381(11) . ?
O2 C1 1.308(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.357(15) . ?
Br2 C35 1.893(10) . ?
O1 C21 1.303(11) . ?
N4 C12 1.418(10) . ?
N4 C7 1.320(9) . ?
N2 C40 1.325(11) . ?
N2 C37 1.366(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.418(13) . ?
N1 C32 1.413(10) . ?
N1 C31 1.302(11) . ?
C16 C20 1.410(13) . ?
C16 C15 1.395(13) . ?
C20 C12 1.427(10) . ?
C12 C13 1.370(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.410(12) . ?
C6 C1 1.408(14) . ?
C6 C5 1.466(11) . ?
C1 C2 1.434(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(16) . ?
C4 C5 1.399(13) . ?
C4 C11 1.413(14) . ?
C5 C8 1.422(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(18) . ?
C11 H11 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.396(15) . ?
C39 H39 0.9300 . ?
C39 C38 1.342(16) . ?
C38 H38 0.9300 . ?
C38 C36 1.402(15) . ?
C36 C37 1.433(12) . ?
C36 C35 1.405(14) . ?
C37 C32 1.415(12) . ?
C32 C33 1.383(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.412(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(15) . ?
C31 H31 0.9300 . ?
C31 C26 1.413(11) . ?
C26 C25 1.467(12) . ?
C26 C21 1.410(12) . ?
C25 C27 1.401(13) . ?
C25 C24 1.437(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.354(16) . ?
C30 H30 0.9300 . ?
C30 C24 1.392(14) . ?
C24 C23 1.417(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.421(13) . ?
O6 H6 0.8200 . ?
O6 C41 1.38(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N5 O3 1.227(17) . ?
N5 O5 1.29(2) . ?
N5 O4 1.23(2) . ?
N5A O3A 1.227(17) . ?
N5A O5A 1.29(2) . ?
N5A O4A 1.23(2) . ?
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
Fe1 N3 C20 C16 175.6(6) . . . . ?
Fe1 N3 C20 C12 -2.1(9) . . . . ?
Fe1 O2 C1 C6 -8.3(14) . . . . ?
Fe1 O2 C1 C2 172.8(7) . . . . ?
Fe1 O1 C21 C26 -4.2(14) . . . . ?
Fe1 O1 C21 C22 174.8(6) . . . . ?
Fe1 N4 C12 C20 5.7(9) . . . . ?
Fe1 N4 C12 C13 -175.8(7) . . . . ?
Fe1 N4 C7 C6 5.5(13) . . . . ?
Fe1 N2 C40 C39 -174.8(7) . . . . ?
Fe1 N2 C37 C36 175.7(6) . . . . ?
Fe1 N2 C37 C32 -5.1(9) . . . . ?
Fe1 N1 C32 C37 4.3(9) . . . . ?
Fe1 N1 C32 C33 -176.0(7) . . . . ?
Fe1 N1 C31 C26 6.0(13) . . . . ?
C19 N3 C20 C16 -1.6(12) . . . . ?
C19 N3 C20 C12 -179.2(8) . . . . ?
C19 C18 C17 C16 -1.0(16) . . . . ?
N3 C19 C18 C17 0.8(16) . . . . ?
N3 C20 C12 N4 -2.3(11) . . . . ?
N3 C20 C12 C13 179.1(8) . . . . ?
O2 C1 C2 C3 179.7(10) . . . . ?
C18 C19 N3 Fe1 -176.2(7) . . . . ?
C18 C19 N3 C20 0.4(14) . . . . ?
C18 C17 C16 C20 0.0(15) . . . . ?
C18 C17 C16 C15 -179.0(10) . . . . ?
N4 C12 C13 C14 -178.7(8) . . . . ?
N4 C7 C6 C1 0.3(14) . . . . ?
N4 C7 C6 C5 176.8(8) . . . . ?
N2 C40 C39 C38 -1.7(16) . . . . ?
N2 C37 C32 N1 0.7(11) . . . . ?
N2 C37 C32 C33 -179.1(7) . . . . ?
C17 C16 C20 N3 1.4(13) . . . . ?
C17 C16 C20 C12 178.9(8) . . . . ?
C17 C16 C15 Br1 -0.1(14) . . . . ?
C17 C16 C15 C14 -179.6(10) . . . . ?
N1 C32 C33 C34 -178.8(8) . . . . ?
N1 C31 C26 C25 174.8(8) . . . . ?
N1 C31 C26 C21 -0.2(14) . . . . ?
C16 C20 C12 N4 -179.9(8) . . . . ?
C16 C20 C12 C13 1.5(13) . . . . ?
C20 C16 C15 Br1 -179.1(6) . . . . ?
C20 C16 C15 C14 1.4(14) . . . . ?
C20 C12 C13 C14 -0.3(13) . . . . ?
C12 N4 C7 C6 179.8(8) . . . . ?
C12 C13 C14 C15 -0.3(14) . . . . ?
C13 C14 C15 Br1 -179.8(7) . . . . ?
C13 C14 C15 C16 -0.3(15) . . . . ?
C15 C16 C20 N3 -179.5(8) . . . . ?
C15 C16 C20 C12 -2.0(13) . . . . ?
C7 N4 C12 C20 -169.1(7) . . . . ?
C7 N4 C12 C13 9.3(13) . . . . ?
C7 C6 C1 O2 0.4(14) . . . . ?
C7 C6 C1 C2 179.3(8) . . . . ?
C7 C6 C5 C4 179.5(8) . . . . ?
C7 C6 C5 C8 -1.8(14) . . . . ?
C6 C1 C2 C3 0.8(15) . . . . ?
C6 C5 C8 C9 179.2(10) . . . . ?
C1 C6 C5 C4 -3.9(13) . . . . ?
C1 C6 C5 C8 174.8(9) . . . . ?
C1 C2 C3 C4 -3.4(18) . . . . ?
C2 C3 C4 C5 2.1(17) . . . . ?
C2 C3 C4 C11 -175.5(11) . . . . ?
C3 C4 C5 C6 1.5(15) . . . . ?
C3 C4 C5 C8 -177.3(10) . . . . ?
C3 C4 C11 C10 178.7(12) . . . . ?
C4 C5 C8 C9 -2.0(15) . . . . ?
C5 C6 C1 O2 -176.1(8) . . . . ?
C5 C6 C1 C2 2.7(13) . . . . ?
C5 C4 C11 C10 1.1(18) . . . . ?
C5 C8 C9 C10 2.3(19) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C4 -1(2) . . . . ?
C11 C4 C5 C6 179.1(9) . . . . ?
C11 C4 C5 C8 0.4(15) . . . . ?
C40 N2 C37 C36 -1.2(12) . . . . ?
C40 N2 C37 C32 178.0(8) . . . . ?
C40 C39 C38 C36 1.1(16) . . . . ?
C39 C38 C36 C37 -0.5(14) . . . . ?
C39 C38 C36 C35 -177.0(10) . . . . ?
C38 C36 C37 N2 0.6(12) . . . . ?
C38 C36 C37 C32 -178.5(8) . . . . ?
C38 C36 C35 Br2 -1.7(13) . . . . ?
C38 C36 C35 C34 179.1(10) . . . . ?
C36 C37 C32 N1 179.8(7) . . . . ?
C36 C37 C32 C33 0.0(12) . . . . ?
C37 N2 C40 C39 1.7(13) . . . . ?
C37 C36 C35 Br2 -178.1(6) . . . . ?
C37 C36 C35 C34 2.6(14) . . . . ?
C37 C32 C33 C34 0.9(12) . . . . ?
C32 N1 C31 C26 179.9(8) . . . . ?
C32 C33 C34 C35 -0.1(14) . . . . ?
C33 C34 C35 Br2 179.0(6) . . . . ?
C33 C34 C35 C36 -1.8(15) . . . . ?
C35 C36 C37 N2 177.4(8) . . . . ?
C35 C36 C37 C32 -1.7(12) . . . . ?
C31 N1 C32 C37 -170.2(7) . . . . ?
C31 N1 C32 C33 9.6(13) . . . . ?
C31 C26 C25 C27 -1.5(13) . . . . ?
C31 C26 C25 C24 179.7(8) . . . . ?
C31 C26 C21 O1 -1.4(14) . . . . ?
C31 C26 C21 C22 179.7(8) . . . . ?
C26 C25 C27 C28 179.9(9) . . . . ?
C26 C25 C24 C30 -179.7(9) . . . . ?
C26 C25 C24 C23 2.6(13) . . . . ?
C25 C26 C21 O1 -176.4(8) . . . . ?
C25 C26 C21 C22 4.7(13) . . . . ?
C25 C27 C28 C29 1.5(17) . . . . ?
C25 C24 C23 C22 0.4(15) . . . . ?
C27 C25 C24 C30 1.4(14) . . . . ?
C27 C25 C24 C23 -176.3(9) . . . . ?
C27 C28 C29 C30 -1.9(19) . . . . ?
C28 C29 C30 C24 2.2(19) . . . . ?
C29 C30 C24 C25 -1.9(18) . . . . ?
C29 C30 C24 C23 175.7(11) . . . . ?
C30 C24 C23 C22 -177.2(11) . . . . ?
C24 C25 C27 C28 -1.2(14) . . . . ?
C24 C23 C22 C21 -1.0(16) . . . . ?
C23 C22 C21 O1 179.3(9) . . . . ?
C23 C22 C21 C26 -1.7(15) . . . . ?
C21 C26 C25 C27 173.8(8) . . . . ?
C21 C26 C25 C24 -5.1(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.716(6)
2 0.284(6)
