#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:19:38 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717556.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_7717556
loop_
_publ_author_name
'Wu, Jianfeng'
'Li, Mengtao'
'Yang, Qianqian'
'Zhang, Baoliang'
'Tang, Jinkui'
_publ_section_title
;
 Two-step spin transition around room temperature in a FeIII
 complex.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1231
_journal_page_last               1238
_journal_paper_doi               10.1039/d4dt02736a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H22 Fe N4 O4, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 Cl Fe N6 O8'
_chemical_formula_weight         763.94
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.164(8)
_cell_angle_beta                 104.656(7)
_cell_angle_gamma                92.625(9)
_cell_formula_units_Z            2
_cell_length_a                   9.759(3)
_cell_length_b                   11.931(4)
_cell_length_c                   15.722(5)
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.69
_cell_volume                     1656.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22922
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.178
_diffrn_reflns_theta_max         25.178
_diffrn_reflns_theta_min         2.241
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0730
_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)+(0.1054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3489
_reflns_number_total             5868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02736a2.cif
_cod_data_source_block           2_150K
_cod_depositor_comments
'Adding full bibliography for 7717555--7717562.cif.'
_cod_database_code               7717556
_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   0.894
_shelx_estimated_absorpt_t_min   0.884
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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 0.53393(8) 0.58964(7) 0.31963(5) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.4664(4) 0.6946(3) 0.4126(2) 0.0215(9) Uani 1 1 d . . . . .
O2 O 0.3970(4) 0.8231(4) 0.5628(3) 0.0316(10) Uani 1 1 d . . . . .
H2 H 0.381295 0.875226 0.608962 0.047 Uiso 1 1 calc R U . . .
O3 O 0.3547(4) 0.5015(3) 0.2464(2) 0.0237(9) Uani 1 1 d . . . . .
O4 O 0.1054(4) 0.3912(4) 0.1173(3) 0.0361(11) Uani 1 1 d . . . . .
H4 H 0.134661 0.465137 0.139171 0.054 Uiso 1 1 calc R U . . .
N1 N 0.6212(5) 0.4928(4) 0.2250(3) 0.0205(10) Uani 1 1 d . . . . .
N2 N 0.5035(5) 0.6863(4) 0.2407(3) 0.0210(10) Uani 1 1 d . . . . .
N3 N 0.7290(5) 0.6710(4) 0.3922(3) 0.0215(10) Uani 1 1 d . . . . .
N4 N 0.5748(5) 0.4907(4) 0.3959(3) 0.0215(10) Uani 1 1 d . . . . .
C1 C 0.6753(6) 0.3910(5) 0.2185(4) 0.0253(13) Uani 1 1 d . . . . .
H1 H 0.668339 0.354405 0.262891 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7414(7) 0.3354(6) 0.1505(4) 0.0336(15) Uani 1 1 d . . . . .
H2A H 0.777451 0.262261 0.148463 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7540(6) 0.3859(6) 0.0874(4) 0.0304(14) Uani 1 1 d . . . . .
H3 H 0.801731 0.349778 0.041744 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6964(6) 0.4925(5) 0.0891(4) 0.0251(13) Uani 1 1 d . . . . .
C5 C 0.6291(6) 0.5417(5) 0.1589(4) 0.0212(12) Uani 1 1 d . . . . .
C6 C 0.5634(6) 0.6472(5) 0.1650(4) 0.0215(12) Uani 1 1 d . . . . .
C7 C 0.5686(6) 0.7013(6) 0.1001(4) 0.0307(14) Uani 1 1 d . . . . .
H7 H 0.526574 0.772185 0.102953 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6356(7) 0.6515(6) 0.0306(4) 0.0361(16) Uani 1 1 d . . . . .
H8 H 0.638110 0.689388 -0.013648 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6973(6) 0.5505(6) 0.0242(4) 0.0324(15) Uani 1 1 d . . . . .
H9 H 0.741446 0.518634 -0.024329 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4292(6) 0.7745(5) 0.2502(4) 0.0221(12) Uani 1 1 d . . . . .
H10 H 0.406236 0.805322 0.200599 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3793(6) 0.8287(5) 0.3303(4) 0.0243(13) Uani 1 1 d . . . . .
C12 C 0.4063(5) 0.7901(5) 0.4074(4) 0.0204(12) Uani 1 1 d . . . . .
C13 C 0.3648(5) 0.8601(5) 0.4863(4) 0.0202(12) Uani 1 1 d . . . . .
C14 C 0.2984(6) 0.9583(5) 0.4870(4) 0.0255(13) Uani 1 1 d . . . . .
H14 H 0.272655 1.003461 0.541299 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2683(7) 0.9928(5) 0.4087(4) 0.0332(15) Uani 1 1 d . . . . .
H15 H 0.219468 1.059902 0.408850 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3088(6) 0.9301(5) 0.3316(4) 0.0278(14) Uani 1 1 d . . . . .
H16 H 0.289681 0.954523 0.278472 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8029(6) 0.7588(5) 0.3817(4) 0.0277(14) Uani 1 1 d . . . . .
H17 H 0.761303 0.788379 0.333245 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9403(6) 0.8090(6) 0.4400(4) 0.0311(14) Uani 1 1 d . . . . .
H18 H 0.991446 0.871053 0.430141 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0011(6) 0.7704(5) 0.5102(4) 0.0312(15) Uani 1 1 d . . . . .
H19 H 1.093987 0.806391 0.550503 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9271(6) 0.6763(5) 0.5242(4) 0.0251(13) Uani 1 1 d . . . . .
C21 C 0.7880(6) 0.6275(5) 0.4604(4) 0.0236(13) Uani 1 1 d . . . . .
C22 C 0.7094(6) 0.5282(5) 0.4659(4) 0.0221(13) Uani 1 1 d . . . . .
C23 C 0.7643(6) 0.4809(5) 0.5331(4) 0.0254(13) Uani 1 1 d . . . . .
H23 H 0.711861 0.414405 0.536751 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9002(6) 0.5319(5) 0.5971(4) 0.0288(14) Uani 1 1 d . . . . .
H24 H 0.937387 0.499124 0.644328 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9795(6) 0.6256(6) 0.5939(4) 0.0286(14) Uani 1 1 d . . . . .
H25 H 1.070461 0.657527 0.638453 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4951(6) 0.3952(5) 0.3850(4) 0.0212(12) Uani 1 1 d . . . . .
H26 H 0.526642 0.355476 0.428320 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3633(6) 0.3439(5) 0.3133(4) 0.0220(12) Uani 1 1 d . . . . .
C28 C 0.2952(6) 0.2353(5) 0.3098(4) 0.0282(14) Uani 1 1 d . . . . .
H28 H 0.337385 0.199937 0.354314 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1670(6) 0.1792(6) 0.2419(4) 0.0352(15) Uani 1 1 d . . . . .
H29 H 0.121477 0.105532 0.239311 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1067(6) 0.2334(6) 0.1776(4) 0.0303(14) Uani 1 1 d . . . . .
H30 H 0.019768 0.195240 0.130349 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1695(6) 0.3395(5) 0.1811(4) 0.0251(13) Uani 1 1 d . . . . .
C32 C 0.3006(6) 0.3994(5) 0.2488(4) 0.0219(12) Uani 1 1 d . . . . .
Cl1 Cl 0.25618(16) 0.97067(14) 0.75755(10) 0.0329(4) Uani 1 1 d . . . . .
O5 O 0.3672(7) 1.0121(5) 0.7277(4) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.1281(7) 1.0032(6) 0.7115(4) 0.094(2) Uani 1 1 d . . . . .
O7 O 0.2475(6) 0.8451(4) 0.7295(4) 0.0668(16) Uani 1 1 d . . . . .
O8 O 0.2875(6) 1.0240(5) 0.8562(3) 0.0624(16) Uani 1 1 d . . . . .
N5 N 0.1098(7) 0.6300(6) 0.1240(5) 0.0596(18) Uani 1 1 d . . . . .
C33 C 0.0555(8) 0.7099(8) 0.1200(5) 0.051(2) Uani 1 1 d . . . . .
C34 C -0.0121(8) 0.8127(7) 0.1101(6) 0.065(2) Uani 1 1 d . . . . .
H34A H -0.083933 0.788467 0.048780 0.097 Uiso 1 1 calc R U . . .
H34B H 0.060505 0.875611 0.114705 0.097 Uiso 1 1 calc R U . . .
H34C H -0.058418 0.843219 0.159998 0.097 Uiso 1 1 calc R U . . .
N6 N 0.2911(8) 0.8974(7) 1.0669(5) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.3418(8) 0.9897(7) 1.0760(5) 0.0449(18) Uani 1 1 d . . . . .
C36 C 0.4072(8) 1.1059(6) 1.0880(5) 0.0485(19) Uani 1 1 d . . . . .
H36A H 0.414267 1.107339 1.027251 0.073 Uiso 1 1 calc R U . . .
H36B H 0.503133 1.123475 1.132138 0.073 Uiso 1 1 calc R U . . .
H36C H 0.348878 1.166319 1.112690 0.073 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
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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 O3 95.64(16) . . ?
O1 Fe1 N1 174.01(18) . . ?
O1 Fe1 N2 94.18(17) . . ?
O1 Fe1 N3 88.44(17) . . ?
O1 Fe1 N4 88.74(16) . . ?
O3 Fe1 N1 89.62(17) . . ?
O3 Fe1 N2 87.06(17) . . ?
O3 Fe1 N3 175.50(17) . . ?
O3 Fe1 N4 94.72(18) . . ?
N2 Fe1 N1 83.22(18) . . ?
N2 Fe1 N3 94.55(19) . . ?
N3 Fe1 N1 86.41(18) . . ?
N4 Fe1 N1 93.68(18) . . ?
N4 Fe1 N2 176.42(18) . . ?
N4 Fe1 N3 83.44(19) . . ?
C12 O1 Fe1 125.9(3) . . ?
C13 O2 H2 109.5 . . ?
C32 O3 Fe1 126.0(3) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 129.6(4) . . ?
C1 N1 C5 117.1(5) . . ?
C5 N1 Fe1 113.3(3) . . ?
C6 N2 Fe1 113.4(3) . . ?
C10 N2 Fe1 125.4(4) . . ?
C10 N2 C6 121.1(5) . . ?
C17 N3 Fe1 128.2(4) . . ?
C17 N3 C21 119.6(5) . . ?
C21 N3 Fe1 112.2(4) . . ?
C22 N4 Fe1 114.1(4) . . ?
C26 N4 Fe1 125.6(4) . . ?
C26 N4 C22 120.3(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 125.0(5) . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C9 118.0(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 121.5(5) . . ?
N2 C6 C5 114.2(5) . . ?
C7 C6 N2 127.5(5) . . ?
C7 C6 C5 118.2(5) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(6) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
N2 C10 H10 117.7 . . ?
N2 C10 C11 124.6(5) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 C16 120.7(5) . . ?
C16 C11 C10 116.6(5) . . ?
O1 C12 C11 125.9(5) . . ?
O1 C12 C13 117.6(5) . . ?
C11 C12 C13 116.6(5) . . ?
O2 C13 C12 115.7(5) . . ?
C14 C13 O2 122.2(5) . . ?
C14 C13 C12 122.1(5) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.9 . . ?
N3 C17 H17 119.2 . . ?
N3 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 116.1(5) . . ?
C19 C20 C25 125.9(5) . . ?
C25 C20 C21 118.0(5) . . ?
N3 C21 C20 122.0(5) . . ?
N3 C21 C22 118.2(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 N4 111.9(5) . . ?
C23 C22 N4 127.7(5) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(6) . . ?
C25 C24 H24 118.7 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
N4 C26 H26 117.2 . . ?
N4 C26 C27 125.5(5) . . ?
C27 C26 H26 117.2 . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C32 120.4(5) . . ?
C32 C27 C26 122.4(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.5(6) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(6) . . ?
C31 C30 H30 119.2 . . ?
O4 C31 C32 118.4(5) . . ?
C30 C31 O4 119.8(5) . . ?
C30 C31 C32 121.8(5) . . ?
O3 C32 C27 125.4(5) . . ?
O3 C32 C31 117.7(5) . . ?
C27 C32 C31 116.9(5) . . ?
O5 Cl1 O6 107.0(4) . . ?
O5 Cl1 O8 109.4(3) . . ?
O7 Cl1 O5 107.5(4) . . ?
O7 Cl1 O6 110.4(4) . . ?
O7 Cl1 O8 111.1(3) . . ?
O8 Cl1 O6 111.3(3) . . ?
N5 C33 C34 176.7(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 179.4(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Fe1 O1 1.871(4) . ?
Fe1 O3 1.873(4) . ?
Fe1 N1 1.969(4) . ?
Fe1 N2 1.935(5) . ?
Fe1 N3 1.968(5) . ?
Fe1 N4 1.928(5) . ?
O1 C12 1.322(6) . ?
O2 H2 0.8400 . ?
O2 C13 1.383(6) . ?
O3 C32 1.321(7) . ?
O4 H4 0.8400 . ?
O4 C31 1.379(7) . ?
N1 C1 1.331(7) . ?
N1 C5 1.363(7) . ?
N2 C6 1.410(6) . ?
N2 C10 1.295(7) . ?
N3 C17 1.322(7) . ?
N3 C21 1.354(7) . ?
N4 C22 1.425(7) . ?
N4 C26 1.287(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.346(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(8) . ?
C4 C5 1.399(7) . ?
C4 C9 1.409(8) . ?
C5 C6 1.425(8) . ?
C6 C7 1.383(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.430(7) . ?
C11 C12 1.402(7) . ?
C11 C16 1.416(7) . ?
C12 C13 1.417(7) . ?
C13 C14 1.362(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.346(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(8) . ?
C20 C21 1.429(8) . ?
C20 C25 1.417(8) . ?
C21 C22 1.420(8) . ?
C22 C23 1.361(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.353(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.429(8) . ?
C27 C28 1.406(8) . ?
C27 C32 1.416(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(8) . ?
C31 C32 1.418(8) . ?
Cl1 O5 1.413(5) . ?
Cl1 O6 1.417(5) . ?
Cl1 O7 1.407(5) . ?
Cl1 O8 1.413(4) . ?
N5 C33 1.123(9) . ?
C33 C34 1.453(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C35 1.135(9) . ?
C35 C36 1.432(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Fe1 O1 C12 C11 1.5(8) . . . . ?
Fe1 O1 C12 C13 -178.7(3) . . . . ?
Fe1 O3 C32 C27 6.1(7) . . . . ?
Fe1 O3 C32 C31 -173.4(4) . . . . ?
Fe1 N1 C1 C2 -176.2(4) . . . . ?
Fe1 N1 C5 C4 175.3(4) . . . . ?
Fe1 N1 C5 C6 -4.9(6) . . . . ?
Fe1 N2 C6 C5 2.5(6) . . . . ?
Fe1 N2 C6 C7 -175.3(5) . . . . ?
Fe1 N2 C10 C11 11.9(8) . . . . ?
Fe1 N3 C17 C18 178.9(4) . . . . ?
Fe1 N3 C21 C20 -177.6(4) . . . . ?
Fe1 N3 C21 C22 4.3(6) . . . . ?
Fe1 N4 C22 C21 -3.3(5) . . . . ?
Fe1 N4 C22 C23 176.2(4) . . . . ?
Fe1 N4 C26 C27 1.3(8) . . . . ?
O1 Fe1 O3 C32 -96.2(4) . . . . ?
O1 C12 C13 O2 2.4(7) . . . . ?
O1 C12 C13 C14 -178.1(5) . . . . ?
O2 C13 C14 C15 179.8(5) . . . . ?
O3 Fe1 O1 C12 -80.7(4) . . . . ?
O4 C31 C32 O3 -0.6(7) . . . . ?
O4 C31 C32 C27 179.8(5) . . . . ?
N1 Fe1 O3 C32 86.6(4) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
N1 C5 C6 N2 1.7(7) . . . . ?
N1 C5 C6 C7 179.7(5) . . . . ?
N2 Fe1 O1 C12 6.8(4) . . . . ?
N2 Fe1 O3 C32 169.9(4) . . . . ?
N2 C6 C7 C8 178.4(5) . . . . ?
N2 C10 C11 C12 -0.3(9) . . . . ?
N2 C10 C11 C16 175.4(5) . . . . ?
N3 Fe1 O1 C12 101.2(4) . . . . ?
N3 C17 C18 C19 -1.1(9) . . . . ?
N3 C21 C22 N4 -0.7(7) . . . . ?
N3 C21 C22 C23 179.8(5) . . . . ?
N4 Fe1 O1 C12 -175.3(4) . . . . ?
N4 Fe1 O3 C32 -7.0(4) . . . . ?
N4 C22 C23 C24 -179.4(5) . . . . ?
N4 C26 C27 C28 176.6(5) . . . . ?
N4 C26 C27 C32 -4.4(8) . . . . ?
C1 N1 C5 C4 -3.0(8) . . . . ?
C1 N1 C5 C6 176.8(5) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C9 -177.0(6) . . . . ?
C3 C4 C5 N1 1.7(8) . . . . ?
C3 C4 C5 C6 -178.0(5) . . . . ?
C3 C4 C9 C8 178.3(6) . . . . ?
C4 C5 C6 N2 -178.6(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 N1 C1 C2 1.8(8) . . . . ?
C5 C4 C9 C8 0.6(9) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C6 N2 C10 C11 -172.3(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C7 C8 C9 C4 -0.5(10) . . . . ?
C9 C4 C5 N1 179.7(5) . . . . ?
C9 C4 C5 C6 0.0(8) . . . . ?
C10 N2 C6 C5 -173.8(5) . . . . ?
C10 N2 C6 C7 8.4(8) . . . . ?
C10 C11 C12 O1 -7.1(9) . . . . ?
C10 C11 C12 C13 173.1(5) . . . . ?
C10 C11 C16 C15 -174.7(5) . . . . ?
C11 C12 C13 O2 -177.7(5) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C12 C11 C16 C15 1.1(9) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C16 C11 C12 O1 177.4(5) . . . . ?
C16 C11 C12 C13 -2.4(8) . . . . ?
C17 N3 C21 C20 2.1(8) . . . . ?
C17 N3 C21 C22 -176.1(5) . . . . ?
C17 C18 C19 C20 1.4(9) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C18 C19 C20 C25 178.7(5) . . . . ?
C19 C20 C21 N3 -1.7(8) . . . . ?
C19 C20 C21 C22 176.4(5) . . . . ?
C19 C20 C25 C24 -177.0(5) . . . . ?
C20 C21 C22 N4 -178.9(5) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C21 N3 C17 C18 -0.7(8) . . . . ?
C21 C20 C25 C24 1.8(8) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 N4 C26 C27 -175.3(5) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C20 -0.1(8) . . . . ?
C25 C20 C21 N3 179.4(5) . . . . ?
C25 C20 C21 C22 -2.4(8) . . . . ?
C26 N4 C22 C21 173.7(5) . . . . ?
C26 N4 C22 C23 -6.8(8) . . . . ?
C26 C27 C28 C29 -179.6(5) . . . . ?
C26 C27 C32 O3 0.5(8) . . . . ?
C26 C27 C32 C31 -180.0(5) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C27 C32 O3 179.5(5) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C29 C30 C31 O4 -178.8(5) . . . . ?
C29 C30 C31 C32 1.2(9) . . . . ?
C30 C31 C32 O3 179.3(5) . . . . ?
C30 C31 C32 C27 -0.2(8) . . . . ?
C32 C27 C28 C29 1.3(8) . . . . ?
