#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:30:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707244.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_7707244
loop_
_publ_author_name
'Chainok, Kittipong'
'Jittirattanakun, Siripak'
'Theppitak, Chatphorn'
'Jiajaroen, Suwadee'
'Puangsing, Praifon'
'Saphu, Watcharin'
'Kielar, Filip'
'Dungkaew, Winya'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Coordination-driven self-assembly of a series of dinuclear
 M₂L₂ mesocates with a bis-bidentate pyridylimine
 ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7736
_journal_page_last               7743
_journal_paper_doi               10.1039/d1dt00146a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C64 H44 Fe2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Fe4 N24 O17 S8'
_chemical_formula_weight         2858.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.0043(6)
_cell_length_b                   13.9622(4)
_cell_length_c                   24.3765(7)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.243
_cell_measurement_theta_min      3.876
_cell_volume                     6731.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON 200 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 200 CMOS'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30127
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.256
_diffrn_reflns_theta_min         3.875
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.5816.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       rod
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00117(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0661
_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)+(0.0892P)²+34.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6124
_reflns_number_total             6493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00146a2.cif
_cod_data_source_block           1fe
_cod_depositor_comments
'Adding full bibliography for 7707240--7707244.cif.'
_cod_database_code               7707244
_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   0.683
_shelx_estimated_absorpt_t_min   0.307
_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, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34 \\sim O4-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H4B)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(H4A)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.32443(3) 0.70492(3) 0.68802(2) 0.0263(2) Uani 1 1 d . . . . .
S1 S 0.14031(5) 0.93007(8) 0.64297(6) 0.0527(3) Uani 1 1 d . . . . .
S2 S 0.41344(6) 0.68517(8) 0.89833(5) 0.0479(3) Uani 1 1 d . . . . .
O1 O 0.42737(14) 0.91343(17) 0.47377(12) 0.0364(6) Uani 1 1 d . . . . .
O2 O 0.55884(14) 0.76071(16) 0.33192(13) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.2348(2) 0.4190(3) 0.3570(2) 0.0756(11) Uani 1 1 d . . . . .
H3A H 0.269897 0.449700 0.358887 0.113 Uiso 1 1 d R U . . .
O4 O 0.2443(2) 0.4157(3) 0.4724(2) 0.0804(12) Uani 1 1 d D U . . .
H4A H 0.234192 0.419370 0.436089 0.121 Uiso 0.43(6) 1 calc R U P A 1
H4B H 0.239691 0.418879 0.436884 0.121 Uiso 0.57(6) 1 calc R U P A 2
O5 O 0.4955(7) 0.494(2) 0.4974(13) 0.049(2) Uani 0.25 1 d D U P B -1
H5A H 0.510776 0.438556 0.496991 0.073 Uiso 0.25 1 d R U P B -1
N1 N 0.24356(18) 0.7963(2) 0.67500(15) 0.0389(8) Uani 1 1 d . . . . .
N2 N 0.35044(14) 0.69079(19) 0.78191(16) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.26689(14) 0.5751(2) 0.66936(12) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.30373(14) 0.6798(2) 0.59359(12) 0.0248(6) Uani 1 1 d . . . . .
N5 N 0.58173(13) 0.36533(18) 0.31256(11) 0.0222(5) Uani 1 1 d . . . . .
N6 N 0.60823(14) 0.17843(19) 0.31128(12) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.20115(18) 0.8503(3) 0.66162(16) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.3760(2) 0.6881(3) 0.8259(2) 0.0414(10) Uani 1 1 d . . . . .
C3 C 0.24400(19) 0.5257(3) 0.70630(16) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.252920 0.549790 0.744613 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2081(2) 0.4415(3) 0.69073(19) 0.0444(10) Uani 1 1 d . . . . .
H4 H 0.194071 0.407417 0.718421 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1928(2) 0.4075(3) 0.6353(2) 0.0475(10) Uani 1 1 d . . . . .
H5 H 0.166070 0.351432 0.623244 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2171(2) 0.4562(3) 0.59691(17) 0.0388(9) Uani 1 1 d . . . . .
H6 H 0.208959 0.432668 0.558585 0.047 Uiso 1 1 calc R U . . .
C7 C 0.25360(17) 0.5402(2) 0.61552(14) 0.0277(7) Uani 1 1 d . . . . .
C8 C 0.27867(16) 0.5973(2) 0.57664(14) 0.0271(7) Uani 1 1 d . . . . .
H8 H 0.276304 0.573420 0.539523 0.033 Uiso 1 1 calc R U . . .
C9 C 0.33175(16) 0.7351(2) 0.55801(14) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.32513(16) 0.8346(2) 0.55870(14) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.298610 0.862926 0.579157 0.030 Uiso 1 1 calc R U . . .
C11 C 0.35707(17) 0.8919(2) 0.52969(14) 0.0264(7) Uani 1 1 d . . . . .
H11 H 0.352602 0.959571 0.530267 0.032 Uiso 1 1 calc R U . . .
C12 C 0.39576(17) 0.8503(2) 0.49965(15) 0.0266(7) Uani 1 1 d . . . . .
C13 C 0.40118(18) 0.7512(2) 0.49753(16) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.426405 0.722652 0.475973 0.036 Uiso 1 1 calc R U . . .
C14 C 0.36939(18) 0.6944(2) 0.52721(16) 0.0284(7) Uani 1 1 d . . . . .
H14 H 0.373529 0.626668 0.526368 0.034 Uiso 1 1 calc R U . . .
C15 C 0.46013(18) 0.8745(2) 0.43754(16) 0.0285(7) Uani 1 1 d . . . . .
C16 C 0.52969(19) 0.8708(3) 0.45805(16) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.554489 0.894255 0.495792 0.040 Uiso 1 1 calc R U . . .
C17 C 0.56309(18) 0.8322(3) 0.42265(17) 0.0335(8) Uani 1 1 d . . . . .
H17 H 0.611060 0.829106 0.435885 0.040 Uiso 1 1 calc R U . . .
C18 C 0.52584(19) 0.7986(2) 0.36823(17) 0.0297(8) Uani 1 1 d . . . . .
C19 C 0.45557(19) 0.8044(2) 0.34741(17) 0.0320(8) Uani 1 1 d . . . . .
H19 H 0.430582 0.782228 0.309389 0.038 Uiso 1 1 calc R U . . .
C20 C 0.42254(17) 0.8428(2) 0.38289(16) 0.0308(7) Uani 1 1 d . . . . .
H20 H 0.374613 0.847170 0.369603 0.037 Uiso 1 1 calc R U . . .
C21 C 0.56206(17) 0.6621(2) 0.32905(15) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.58854(16) 0.6257(2) 0.28796(15) 0.0253(7) Uani 1 1 d . . . . .
H22 H 0.602713 0.667934 0.263776 0.030 Uiso 1 1 calc R U . . .
C23 C 0.59402(15) 0.5279(2) 0.28265(14) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.612263 0.502695 0.254886 0.028 Uiso 1 1 calc R U . . .
C24 C 0.57290(15) 0.4660(2) 0.31786(14) 0.0210(6) Uani 1 1 d . . . . .
C25 C 0.54649(16) 0.5030(2) 0.35881(14) 0.0246(7) Uani 1 1 d . . . . .
H25 H 0.532145 0.460646 0.382861 0.030 Uiso 1 1 calc R U . . .
C26 C 0.54107(17) 0.6011(2) 0.36462(15) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.523197 0.626321 0.392602 0.033 Uiso 1 1 calc R U . . .
C27 C 0.53818(16) 0.3073(2) 0.31991(15) 0.0244(7) Uani 1 1 d . . . . .
H27 H 0.498449 0.331023 0.325576 0.029 Uiso 1 1 calc R U . . .
C28 C 0.55004(17) 0.2044(2) 0.31949(14) 0.0245(7) Uani 1 1 d . . . . .
C29 C 0.50483(18) 0.1388(2) 0.32804(16) 0.0298(7) Uani 1 1 d . . . . .
H29 H 0.464641 0.159581 0.334102 0.036 Uiso 1 1 calc R U . . .
C30 C 0.51959(19) 0.0415(3) 0.32756(17) 0.0336(8) Uani 1 1 d . . . . .
H30 H 0.489800 -0.005308 0.333582 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5783(2) 0.0146(2) 0.31818(16) 0.0336(8) Uani 1 1 d . . . . .
H31 H 0.589010 -0.051309 0.316942 0.040 Uiso 1 1 calc R U . . .
C32 C 0.62135(18) 0.0845(2) 0.31058(15) 0.0288(7) Uani 1 1 d . . . . .
H32 H 0.661885 0.065062 0.304636 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2187(3) 0.3262(4) 0.3393(3) 0.0716(16) Uani 1 1 d . . . . .
H33A H 0.215750 0.319520 0.298531 0.107 Uiso 1 1 calc R U . . .
H33B H 0.175047 0.309586 0.343179 0.107 Uiso 1 1 calc R U . . .
H33C H 0.253721 0.283139 0.363641 0.107 Uiso 1 1 calc R U . . .
C34 C 0.3162(10) 0.391(2) 0.4989(9) 0.061(5) Uani 0.43(6) 1 d D U P A 1
H34A H 0.324053 0.326879 0.486404 0.091 Uiso 0.43(6) 1 calc R U P A 1
H34B H 0.328924 0.392744 0.541400 0.091 Uiso 0.43(6) 1 calc R U P A 1
H34C H 0.343541 0.437688 0.486422 0.091 Uiso 0.43(6) 1 calc R U P A 1
C34A C 0.2987(14) 0.356(2) 0.5009(8) 0.078(6) Uani 0.57(6) 1 d D U P A 2
H34D H 0.292765 0.294123 0.480757 0.117 Uiso 0.57(6) 1 calc R U P A 2
H34E H 0.300678 0.346114 0.541207 0.117 Uiso 0.57(6) 1 calc R U P A 2
H34F H 0.340827 0.385758 0.500570 0.117 Uiso 0.57(6) 1 calc R U P A 2
C35 C 0.4271(7) 0.5010(16) 0.4920(9) 0.055(3) Uani 0.25 1 d D U P B -1
H35A H 0.418506 0.442101 0.510261 0.082 Uiso 0.25 1 d R U P B -1
H35B H 0.414296 0.556871 0.510261 0.082 Uiso 0.25 1 d R U P B -1
H35C H 0.400616 0.500171 0.450421 0.082 Uiso 0.25 1 d R U P B -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'
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
N1 Fe1 N2 96.91(12) . . ?
N1 Fe1 N3 96.56(12) . . ?
N1 Fe1 N4 94.27(12) . . ?
N1 Fe1 N5 164.96(12) . 5_666 ?
N1 Fe1 N6 92.18(12) . 5_666 ?
N2 Fe1 N4 165.40(11) . . ?
N2 Fe1 N5 93.32(10) . 5_666 ?
N3 Fe1 N2 94.06(11) . . ?
N3 Fe1 N4 75.31(10) . . ?
N3 Fe1 N5 93.67(10) . 5_666 ?
N3 Fe1 N6 164.66(11) . 5_666 ?
N5 Fe1 N4 77.68(10) 5_666 . ?
N6 Fe1 N2 97.38(11) 5_666 . ?
N6 Fe1 N4 91.53(10) 5_666 . ?
N6 Fe1 N5 75.54(10) 5_666 5_666 ?
C12 O1 C15 117.1(3) . . ?
C21 O2 C18 116.9(2) . . ?
C33 O3 H3A 128.2 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
C35 O5 H5A 116.5 . . ?
C1 N1 Fe1 170.9(3) . . ?
C2 N2 Fe1 164.0(3) . . ?
C3 N3 Fe1 126.5(3) . . ?
C7 N3 Fe1 115.7(2) . . ?
C7 N3 C3 117.8(3) . . ?
C8 N4 Fe1 113.2(2) . . ?
C8 N4 C9 120.0(3) . . ?
C9 N4 Fe1 124.6(2) . . ?
C24 N5 Fe1 125.53(19) . 5_666 ?
C27 N5 Fe1 113.7(2) . 5_666 ?
C27 N5 C24 119.3(3) . . ?
C28 N6 Fe1 114.8(2) . 5_666 ?
C32 N6 Fe1 127.1(2) . 5_666 ?
C32 N6 C28 117.6(3) . . ?
N1 C1 S1 179.0(4) . . ?
N2 C2 S2 176.7(4) . . ?
N3 C3 H3 118.7 . . ?
N3 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
N3 C7 C6 122.4(3) . . ?
N3 C7 C8 115.8(3) . . ?
C6 C7 C8 121.8(3) . . ?
N4 C8 C7 118.7(3) . . ?
N4 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 N4 117.9(3) . . ?
C14 C9 N4 122.4(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.5(3) . . ?
O1 C12 C13 124.2(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 O1 118.2(3) . . ?
C20 C15 O1 119.5(3) . . ?
C20 C15 C16 122.2(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 O2 119.8(3) . . ?
C17 C18 C19 121.4(3) . . ?
C19 C18 O2 118.8(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O2 C21 C22 116.0(3) . . ?
O2 C21 C26 123.2(3) . . ?
C26 C21 C22 120.8(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N5 118.4(3) . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 N5 121.6(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
N5 C27 H27 120.3 . . ?
N5 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
N6 C28 C27 115.5(3) . . ?
N6 C28 C29 123.0(3) . . ?
C29 C28 C27 121.5(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
N6 C32 C31 122.8(3) . . ?
N6 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O5 C35 H35A 103.9 . . ?
O5 C35 H35B 116.3 . . ?
O5 C35 H35C 107.8 . . ?
H35A C35 H35B 109.9 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
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 N1 2.062(4) . ?
Fe1 N2 2.176(4) . ?
Fe1 N3 2.141(3) . ?
Fe1 N4 2.222(3) . ?
Fe1 N5 2.206(3) 5_666 ?
Fe1 N6 2.153(3) 5_666 ?
S1 C1 1.640(4) . ?
S2 C2 1.673(6) . ?
O1 C12 1.377(4) . ?
O1 C15 1.399(4) . ?
O2 C18 1.399(4) . ?
O2 C21 1.382(4) . ?
O3 H3A 0.8401 . ?
O3 C33 1.372(7) . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.470(14) . ?
O4 C34A 1.397(11) . ?
O5 H5A 0.8411 . ?
O5 C35 1.4000(10) . ?
N1 C1 1.128(5) . ?
N2 C2 1.027(6) . ?
N3 C3 1.345(5) . ?
N3 C7 1.338(4) . ?
N4 C8 1.275(4) . ?
N4 C9 1.427(4) . ?
N5 C24 1.430(4) . ?
N5 C27 1.279(4) . ?
N6 C28 1.353(4) . ?
N6 C32 1.342(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C7 C8 1.465(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(5) . ?
C9 C14 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 C13 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 C20 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.459(4) . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9810 . ?
C35 H35B 0.9796 . ?
C35 H35C 0.9787 . ?
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 C3 C4 -178.9(3) . . . . ?
Fe1 N3 C7 C6 179.6(3) . . . . ?
Fe1 N3 C7 C8 -1.7(4) . . . . ?
Fe1 N4 C8 C7 12.9(4) . . . . ?
Fe1 N4 C9 C10 -51.9(4) . . . . ?
Fe1 N4 C9 C14 122.7(3) . . . . ?
Fe1 N5 C24 C23 48.3(4) 5_666 . . . ?
Fe1 N5 C24 C25 -129.0(3) 5_666 . . . ?
Fe1 N5 C27 C28 -7.7(4) 5_666 . . . ?
Fe1 N6 C28 C27 7.6(4) 5_666 . . . ?
Fe1 N6 C28 C29 -171.2(3) 5_666 . . . ?
Fe1 N6 C32 C31 170.9(3) 5_666 . . . ?
O1 C12 C13 C14 177.3(3) . . . . ?
O1 C15 C16 C17 179.9(3) . . . . ?
O1 C15 C20 C19 -180.0(3) . . . . ?
O2 C18 C19 C20 -179.3(3) . . . . ?
O2 C21 C22 C23 179.5(3) . . . . ?
O2 C21 C26 C25 -179.7(3) . . . . ?
N3 C3 C4 C5 -2.2(6) . . . . ?
N3 C7 C8 N4 -8.0(5) . . . . ?
N4 C9 C10 C11 173.5(3) . . . . ?
N4 C9 C14 C13 -173.8(3) . . . . ?
N5 C24 C25 C26 177.3(3) . . . . ?
N5 C27 C28 N6 0.2(5) . . . . ?
N5 C27 C28 C29 179.1(3) . . . . ?
N6 C28 C29 C30 -0.7(5) . . . . ?
C3 N3 C7 C6 0.4(5) . . . . ?
C3 N3 C7 C8 179.1(3) . . . . ?
C3 C4 C5 C6 3.4(7) . . . . ?
C4 C5 C6 C7 -2.8(7) . . . . ?
C5 C6 C7 N3 0.9(6) . . . . ?
C5 C6 C7 C8 -177.7(4) . . . . ?
C6 C7 C8 N4 170.7(3) . . . . ?
C7 N3 C3 C4 0.2(5) . . . . ?
C8 N4 C9 C10 146.2(3) . . . . ?
C8 N4 C9 C14 -39.2(5) . . . . ?
C9 N4 C8 C7 176.8(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C10 C11 C12 O1 -177.9(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C12 O1 C15 C16 -105.6(4) . . . . ?
C12 O1 C15 C20 75.4(4) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 O1 C12 C11 -172.7(3) . . . . ?
C15 O1 C12 C13 7.9(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C16 C17 C18 O2 179.2(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 O2 C21 C22 173.3(3) . . . . ?
C18 O2 C21 C26 -7.2(5) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
C21 O2 C18 C17 100.6(4) . . . . ?
C21 O2 C18 C19 -81.6(4) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C22 C23 C24 N5 -177.7(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 N5 C27 C28 -174.8(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C27 N5 C24 C23 -146.3(3) . . . . ?
C27 N5 C24 C25 36.4(4) . . . . ?
C27 C28 C29 C30 -179.5(3) . . . . ?
C28 N6 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C31 C32 N6 -0.8(6) . . . . ?
C32 N6 C28 C27 180.0(3) . . . . ?
C32 N6 C28 C29 1.1(5) . . . . ?
