#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:40:01 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062476.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_7062476
loop_
_publ_author_name
'Zhao, Guo-Hui'
'Zhang, Shi-Hui'
'Yi, Cheng'
'Liu, Tao'
'Meng, Yin-Shan'
_publ_section_title
;
 Construction of spin crossover-fluorescence bifunctional iron(ii)
 complexes with modified bis(pyrazole)pyridine ligands
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10967
_journal_page_last               10972
_journal_paper_doi               10.1039/D3NJ01431B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C58 H38 Fe N10, 2.627(C H2 Cl2), 2(Cl O4)'
_chemical_formula_sum            'C60.62 H43.26 Cl7.26 Fe N10 O8'
_chemical_formula_weight         1352.84
_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             2023-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-05-01 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.619(2)
_cell_angle_beta                 102.0490(10)
_cell_angle_gamma                113.550(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5982(6)
_cell_length_b                   14.4074(7)
_cell_length_c                   17.2229(8)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.63
_cell_volume                     2949.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.213
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8987.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       needle
_exptl_crystal_F_000             1381
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0486
_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)+(0.0627P)²+3.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11389
_reflns_number_total             13508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01431b2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062474--7062476.cif.'
_cod_database_code               7062476
_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   0.909
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4A-C60A = C60A-Cl3A
 1.7 with sigma of 0.02
 Cl2-C59 = C59-Cl1
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl8A \\sim O5A \\sim O6A \\sim O7A \\sim O8A: within 3A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 3A
Cl3A \\sim Cl4A \\sim C60A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C61A)=Sof(H61C)=Sof(H61D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C61)=Sof(H61A)=Sof(H61B)=FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C60A)=Sof(H60C)=Sof(H60D)=1-FVAR(2)
 Sof(Cl3)=Sof(Cl4)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(2)
 Sof(Cl8A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(3)
 Sof(Cl8)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=1-FVAR(4)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(4)
 Sof(Cl1)=Sof(Cl2)=Sof(C59)=Sof(H59A)=Sof(H59B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B), C60A(H60C,H60D), C61(H61A,H61B), C61A(H61C,
 H61D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_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 0.34029(3) 0.64955(2) 0.72330(2) 0.02709(9) Uani 1 1 d . . . . .
N1 N 0.29547(15) 0.74850(14) 0.76470(11) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.47779(15) 0.77787(14) 0.73911(11) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.18885(17) 0.55650(15) 0.72657(14) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.38275(15) 0.55323(14) 0.67348(11) 0.0270(4) Uani 1 1 d . . . . .
N5 N 0.41264(16) 0.61672(14) 0.82083(12) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.28117(15) 0.64671(14) 0.60858(12) 0.0312(4) Uani 1 1 d . . . . .
N7 N 0.46700(14) 0.86544(13) 0.76822(11) 0.0249(4) Uani 1 1 d . . . . .
N8 N 0.13159(16) 0.61028(15) 0.74852(13) 0.0337(4) Uani 1 1 d . . . . .
N9 N 0.45684(16) 0.54890(14) 0.80171(12) 0.0302(4) Uani 1 1 d . . . . .
N10 N 0.30036(16) 0.58051(14) 0.55610(12) 0.0299(4) Uani 1 1 d . . . . .
C1 C -0.1552(2) 1.2213(2) 0.98076(16) 0.0394(6) Uani 1 1 d . . . . .
H1 H -0.179597 1.271753 0.997199 0.047 Uiso 1 1 calc R U . . .
C2 C -0.22159(19) 1.11486(19) 0.97881(14) 0.0337(5) Uani 1 1 d . . . . .
C3 C -0.3205(2) 1.0813(2) 1.00204(15) 0.0367(5) Uani 1 1 d . . . . .
H3 H -0.347135 1.130217 1.017892 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3804(2) 0.9779(2) 1.00230(15) 0.0376(5) Uani 1 1 d . . . . .
H4 H -0.446319 0.957046 1.019721 0.045 Uiso 1 1 calc R U . . .
C5 C -0.34501(19) 0.9045(2) 0.97738(15) 0.0357(5) Uani 1 1 d . . . . .
H5 H -0.386363 0.833874 0.978379 0.043 Uiso 1 1 calc R U . . .
C6 C -0.24895(18) 0.93393(18) 0.95086(14) 0.0306(5) Uani 1 1 d . . . . .
C7 C -0.18485(18) 1.03969(18) 0.95279(13) 0.0288(4) Uani 1 1 d . . . . .
C8 C -0.08472(18) 1.07127(17) 0.92847(13) 0.0290(4) Uani 1 1 d . . . . .
C9 C -0.01960(19) 1.17798(18) 0.93330(15) 0.0336(5) Uani 1 1 d . . . . .
C10 C -0.0587(2) 1.25185(19) 0.95979(17) 0.0390(6) Uani 1 1 d . . . . .
H10 H -0.015813 1.323444 0.962588 0.047 Uiso 1 1 calc R U . . .
C11 C -0.21327(19) 0.85929(18) 0.92020(14) 0.0325(5) Uani 1 1 d . . . . .
H11 H -0.256194 0.787793 0.917731 0.039 Uiso 1 1 calc R U . . .
C12 C -0.12026(19) 0.88851(18) 0.89489(14) 0.0315(5) Uani 1 1 d . . . . .
H12 H -0.100268 0.836785 0.873758 0.038 Uiso 1 1 calc R U . . .
C13 C -0.05038(18) 0.99556(17) 0.89890(13) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.05063(18) 1.02922(18) 0.87596(14) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.1140(2) 1.13563(19) 0.88359(16) 0.0370(5) Uani 1 1 d . . . . .
H15 H 0.182332 1.158312 0.869310 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0802(2) 1.20838(19) 0.91116(16) 0.0379(5) Uani 1 1 d . . . . .
H16 H 0.125147 1.279907 0.915207 0.045 Uiso 1 1 calc R U . . .
C17 C 0.08837(19) 0.95351(19) 0.84687(14) 0.0325(5) Uani 1 1 d . . . . .
H17 H 0.040557 0.882511 0.842086 0.039 Uiso 1 1 calc R U . . .
C18 C 0.18310(19) 0.97364(19) 0.82628(15) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.229742 1.043565 0.826760 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21880(19) 0.89421(18) 0.80314(14) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.14805(18) 0.78751(18) 0.78822(15) 0.0319(5) Uani 1 1 d . . . . .
H20 H 0.073378 0.763849 0.791538 0.038 Uiso 1 1 calc R U . . .
C21 C 0.19013(18) 0.71875(17) 0.76876(14) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.36237(17) 0.85022(16) 0.77800(13) 0.0251(4) Uani 1 1 d . . . . .
C23 C 0.32823(18) 0.92561(17) 0.79659(13) 0.0286(4) Uani 1 1 d . . . . .
H23 H 0.377198 0.997060 0.804795 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0272(2) 0.5448(2) 0.74886(18) 0.0419(6) Uani 1 1 d . . . . .
H24 H -0.027813 0.563710 0.761788 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0165(2) 0.4468(2) 0.7271(2) 0.0545(8) Uani 1 1 d . . . . .
H25 H -0.046889 0.383757 0.722374 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1180(2) 0.4574(2) 0.7132(2) 0.0553(8) Uani 1 1 d . . . . .
H26 H 0.133801 0.400988 0.696289 0.066 Uiso 1 1 calc R U . . .
C27 C 0.58283(17) 0.81142(18) 0.73722(13) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.615038 0.768041 0.719819 0.034 Uiso 1 1 calc R U . . .
C28 C 0.64041(18) 0.91969(18) 0.76438(14) 0.0309(5) Uani 1 1 d . . . . .
H28 H 0.716401 0.961986 0.768220 0.037 Uiso 1 1 calc R U . . .
C29 C 0.56536(17) 0.95218(17) 0.78422(13) 0.0277(4) Uani 1 1 d . . . . .
H29 H 0.579047 1.021531 0.805051 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7245(2) -0.0231(2) 0.45738(17) 0.0420(6) Uani 1 1 d . . . . .
H30 H 0.743568 -0.069135 0.426576 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7804(2) 0.0169(2) 0.54266(17) 0.0384(5) Uani 1 1 d . . . . .
C32 C 0.8626(2) -0.0097(2) 0.58249(19) 0.0503(7) Uani 1 1 d . . . . .
H32 H 0.883397 -0.054928 0.552430 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9138(2) 0.0285(3) 0.6646(2) 0.0539(7) Uani 1 1 d . . . . .
H33 H 0.968977 0.008869 0.690699 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8859(2) 0.0952(2) 0.70957(18) 0.0444(6) Uani 1 1 d . . . . .
H34 H 0.922591 0.121491 0.766132 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8042(2) 0.12437(19) 0.67278(15) 0.0349(5) Uani 1 1 d . . . . .
C36 C 0.75064(19) 0.08508(18) 0.58819(15) 0.0317(5) Uani 1 1 d . . . . .
C37 C 0.66643(19) 0.11315(17) 0.54934(14) 0.0288(4) Uani 1 1 d . . . . .
C38 C 0.6137(2) 0.07217(17) 0.46469(14) 0.0311(5) Uani 1 1 d . . . . .
C39 C 0.6452(2) 0.00352(19) 0.42028(15) 0.0368(5) Uani 1 1 d . . . . .
H39 H 0.609651 -0.023752 0.363649 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7706(2) 0.19095(19) 0.71751(15) 0.0359(5) Uani 1 1 d . . . . .
H40 H 0.804710 0.216346 0.774450 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6912(2) 0.21880(18) 0.68060(14) 0.0339(5) Uani 1 1 d . . . . .
H41 H 0.672060 0.264110 0.712153 0.041 Uiso 1 1 calc R U . . .
C42 C 0.63546(19) 0.18105(17) 0.59463(14) 0.0293(4) Uani 1 1 d . . . . .
C43 C 0.5536(2) 0.20944(17) 0.55331(14) 0.0303(5) Uani 1 1 d . . . . .
C44 C 0.5020(2) 0.16592(18) 0.47009(14) 0.0335(5) Uani 1 1 d . . . . .
H44 H 0.445892 0.183445 0.442489 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5303(2) 0.09871(18) 0.42739(14) 0.0335(5) Uani 1 1 d . . . . .
H45 H 0.492381 0.069627 0.371239 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5240(2) 0.28427(18) 0.59577(15) 0.0328(5) Uani 1 1 d . . . . .
H46 H 0.543308 0.297267 0.653534 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4717(2) 0.33566(18) 0.55913(15) 0.0332(5) Uani 1 1 d . . . . .
H47 H 0.451851 0.321774 0.501333 0.040 Uiso 1 1 calc R U . . .
C48 C 0.44276(19) 0.41126(16) 0.60054(14) 0.0291(4) Uani 1 1 d . . . . .
C49 C 0.46996(19) 0.43962(17) 0.68557(14) 0.0307(5) Uani 1 1 d . . . . .
H49 H 0.509224 0.410555 0.719269 0.037 Uiso 1 1 calc R U . . .
C50 C 0.43808(18) 0.51074(17) 0.71869(14) 0.0282(4) Uani 1 1 d . . . . .
C51 C 0.35784(18) 0.52743(16) 0.59220(14) 0.0283(4) Uani 1 1 d . . . . .
C52 C 0.38548(19) 0.45669(17) 0.55262(14) 0.0301(5) Uani 1 1 d . . . . .
H52 H 0.366503 0.439160 0.494866 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5115(2) 0.53240(19) 0.86998(15) 0.0374(5) Uani 1 1 d . . . . .
H53 H 0.548720 0.488822 0.872372 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5032(2) 0.5903(2) 0.93483(16) 0.0403(6) Uani 1 1 d . . . . .
H54 H 0.533353 0.595245 0.990948 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4407(2) 0.64073(18) 0.90124(15) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.421210 0.686207 0.932256 0.043 Uiso 1 1 calc R U . . .
C56 C 0.22045(19) 0.68202(19) 0.56115(16) 0.0371(5) Uani 1 1 d . . . . .
H56 H 0.194652 0.730086 0.580417 0.045 Uiso 1 1 calc R U . . .
C57 C 0.1994(2) 0.6390(2) 0.47888(17) 0.0403(6) Uani 1 1 d . . . . .
H57 H 0.157380 0.651603 0.433381 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2514(2) 0.57537(19) 0.47714(15) 0.0365(5) Uani 1 1 d . . . . .
H58 H 0.253193 0.535307 0.430058 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15352(18) 0.23045(15) 0.60806(12) 0.0906(6) Uani 0.627(3) 1 d D . P . .
Cl2 Cl 0.25080(13) 0.31221(11) 0.77753(11) 0.0737(5) Uani 0.627(3) 1 d D . P . .
C59 C 0.2165(4) 0.2165(3) 0.6927(3) 0.0538(12) Uani 0.627(3) 1 d D . P . .
H59A H 0.286095 0.213304 0.686779 0.065 Uiso 0.627(3) 1 calc R U P . .
H59B H 0.168447 0.148883 0.702510 0.065 Uiso 0.627(3) 1 calc R U P . .
Cl3 Cl 0.76803(17) 0.49339(11) 1.00677(12) 0.1015(7) Uani 0.831(3) 1 d . . P A 1
Cl4 Cl 0.89756(11) 0.47376(10) 0.89982(7) 0.0697(4) Uani 0.831(3) 1 d . . P A 1
C60 C 0.7973(5) 0.5139(5) 0.9187(4) 0.0744(15) Uani 0.831(3) 1 d . . P A 1
H60A H 0.824641 0.588873 0.919449 0.089 Uiso 0.831(3) 1 calc R U P A 1
H60B H 0.727702 0.476192 0.873559 0.089 Uiso 0.831(3) 1 calc R U P A 1
Cl3A Cl 0.8216(6) 0.4909(6) 1.0527(5) 0.0769(18) Uani 0.169(3) 1 d D U P A 2
Cl4A Cl 0.8130(8) 0.5406(8) 0.8871(6) 0.099(2) Uani 0.169(3) 1 d D U P A 2
C60A C 0.817(2) 0.4578(18) 0.9492(11) 0.089(2) Uani 0.169(3) 1 d D U P A 2
H60C H 0.883347 0.445303 0.948376 0.106 Uiso 0.169(3) 1 calc R U P A 2
H60D H 0.750525 0.390704 0.924304 0.106 Uiso 0.169(3) 1 calc R U P A 2
Cl5 Cl 1.05728(12) 0.34432(12) 0.42907(13) 0.0727(6) Uani 0.601(3) 1 d . . P B 1
Cl6 Cl 0.9318(3) 0.1240(2) 0.40173(18) 0.0500(5) Uani 0.601(3) 1 d . . P B 1
C61 C 1.0523(4) 0.2233(4) 0.3941(5) 0.0545(14) Uani 0.601(3) 1 d . . P B 1
H61A H 1.053982 0.215873 0.336571 0.065 Uiso 0.601(3) 1 calc R U P B 1
H61B H 1.118583 0.218474 0.426589 0.065 Uiso 0.601(3) 1 calc R U P B 1
Cl5A Cl 1.0692(2) 0.3430(2) 0.5242(2) 0.1011(13) Uani 0.399(3) 1 d . . P B 2
Cl6A Cl 0.9521(6) 0.1541(5) 0.4048(5) 0.108(2) Uani 0.399(3) 1 d . . P B 2
C61A C 1.0718(11) 0.2679(11) 0.4399(8) 0.097(5) Uani 0.399(3) 1 d . . P B 2
H61C H 1.080239 0.307197 0.396287 0.116 Uiso 0.399(3) 1 calc R U P B 2
H61D H 1.137012 0.252243 0.454155 0.116 Uiso 0.399(3) 1 calc R U P B 2
Cl7 Cl 0.50023(6) 0.23491(5) 0.84005(4) 0.04318(15) Uani 1 1 d . . . . .
O1 O 0.4492(11) 0.2502(8) 0.8961(6) 0.119(3) Uani 0.636(17) 1 d . . P C 1
O1A O 0.4170(8) 0.2677(9) 0.8658(8) 0.064(3) Uani 0.364(17) 1 d . . P C 2
O2 O 0.4158(6) 0.1619(6) 0.7665(5) 0.070(2) Uani 0.636(17) 1 d . . P C 1
O2A O 0.464(2) 0.1591(10) 0.7774(11) 0.123(7) Uani 0.364(17) 1 d . U P C 2
O3 O 0.5672(6) 0.1840(4) 0.8685(6) 0.092(3) Uani 0.636(17) 1 d . . P C 1
O3A O 0.5556(11) 0.2210(15) 0.9149(9) 0.102(5) Uani 0.364(17) 1 d . . P C 2
O4 O 0.5684(2) 0.32701(15) 0.81953(14) 0.0561(5) Uani 1 1 d . . . . .
Cl8 Cl 0.75718(13) 0.62162(12) 0.72616(11) 0.0320(6) Uani 0.766(15) 1 d . . P D
1
O5 O 0.7005(4) 0.6352(5) 0.7848(4) 0.0454(11) Uani 0.766(15) 1 d . . P D 1
O6 O 0.7409(5) 0.5161(4) 0.7069(3) 0.0538(11) Uani 0.766(15) 1 d . . P D 1
O7 O 0.8749(4) 0.6864(4) 0.7595(4) 0.0512(11) Uani 0.766(15) 1 d . . P D 1
O8 O 0.7113(5) 0.6468(4) 0.6520(3) 0.0655(13) Uani 0.766(15) 1 d . . P D 1
Cl8A Cl 0.7641(8) 0.6458(17) 0.7101(13) 0.106(4) Uani 0.234(15) 1 d . U P D 2
O5A O 0.718(2) 0.638(3) 0.783(2) 0.100(5) Uani 0.234(15) 1 d . U P D 2
O6A O 0.743(2) 0.532(2) 0.6877(18) 0.106(5) Uani 0.234(15) 1 d . U P D 2
O7A O 0.883(2) 0.703(2) 0.7429(19) 0.105(5) Uani 0.234(15) 1 d . U P D 2
O8A O 0.721(2) 0.684(2) 0.6507(19) 0.110(5) Uani 0.234(15) 1 d . U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 Fe1 N2 80.18(7) . . ?
N1 Fe1 N3 80.01(8) . . ?
N1 Fe1 N4 175.32(8) . . ?
N1 Fe1 N5 104.37(8) . . ?
N1 Fe1 N6 95.17(8) . . ?
N2 Fe1 N3 160.07(8) . . ?
N4 Fe1 N2 98.97(7) . . ?
N4 Fe1 N3 100.95(8) . . ?
N4 Fe1 N5 80.20(8) . . ?
N4 Fe1 N6 80.28(8) . . ?
N5 Fe1 N2 90.08(8) . . ?
N5 Fe1 N3 92.74(9) . . ?
N6 Fe1 N2 93.75(8) . . ?
N6 Fe1 N3 90.15(9) . . ?
N6 Fe1 N5 160.46(7) . . ?
C21 N1 Fe1 120.14(15) . . ?
C22 N1 Fe1 120.22(14) . . ?
C22 N1 C21 118.79(18) . . ?
N7 N2 Fe1 112.19(13) . . ?
C27 N2 Fe1 142.24(15) . . ?
C27 N2 N7 105.33(17) . . ?
N8 N3 Fe1 112.35(14) . . ?
C26 N3 Fe1 142.71(18) . . ?
C26 N3 N8 104.9(2) . . ?
C50 N4 Fe1 120.50(15) . . ?
C50 N4 C51 119.45(18) . . ?
C51 N4 Fe1 120.04(15) . . ?
N9 N5 Fe1 112.20(14) . . ?
C55 N5 Fe1 142.50(16) . . ?
C55 N5 N9 105.16(19) . . ?
N10 N6 Fe1 112.84(14) . . ?
C56 N6 Fe1 141.76(17) . . ?
C56 N6 N10 105.2(2) . . ?
N2 N7 C22 116.59(17) . . ?
C29 N7 N2 111.04(17) . . ?
C29 N7 C22 132.34(18) . . ?
N3 N8 C21 116.45(18) . . ?
C24 N8 N3 111.25(19) . . ?
C24 N8 C21 132.2(2) . . ?
N5 N9 C50 116.63(18) . . ?
C53 N9 N5 110.91(18) . . ?
C53 N9 C50 132.45(19) . . ?
N6 N10 C51 116.17(19) . . ?
C58 N10 N6 110.99(19) . . ?
C58 N10 C51 132.7(2) . . ?
C2 C1 H1 119.3 . . ?
C10 C1 H1 119.3 . . ?
C10 C1 C2 121.5(2) . . ?
C1 C2 C7 118.6(2) . . ?
C3 C2 C1 122.7(2) . . ?
C3 C2 C7 118.6(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 C11 121.8(2) . . ?
C7 C6 C11 118.4(2) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 C8 120.40(19) . . ?
C8 C7 C2 120.0(2) . . ?
C7 C8 C13 120.1(2) . . ?
C9 C8 C7 119.65(19) . . ?
C9 C8 C13 120.2(2) . . ?
C8 C9 C10 119.0(2) . . ?
C16 C9 C8 119.1(2) . . ?
C16 C9 C10 121.9(2) . . ?
C1 C10 C9 121.1(2) . . ?
C1 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C6 C11 H11 119.3 . . ?
C12 C11 C6 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 117.7(2) . . ?
C14 C13 C8 119.0(2) . . ?
C14 C13 C12 123.31(19) . . ?
C13 C14 C17 120.0(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C17 121.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C9 C16 H16 119.7 . . ?
C15 C16 C9 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C14 C17 H17 116.6 . . ?
C18 C17 C14 126.8(2) . . ?
C18 C17 H17 116.6 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(2) . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 122.3(2) . . ?
C23 C19 C18 118.7(2) . . ?
C23 C19 C20 119.04(19) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 H20 121.0 . . ?
N1 C21 N8 110.50(18) . . ?
N1 C21 C20 123.1(2) . . ?
C20 C21 N8 126.3(2) . . ?
N1 C22 N7 110.29(17) . . ?
N1 C22 C23 122.86(19) . . ?
C23 C22 N7 126.8(2) . . ?
C19 C23 H23 120.9 . . ?
C22 C23 C19 118.2(2) . . ?
C22 C23 H23 120.9 . . ?
N8 C24 H24 126.6 . . ?
N8 C24 C25 106.7(2) . . ?
C25 C24 H24 126.6 . . ?
C24 C25 H25 126.9 . . ?
C24 C25 C26 106.1(2) . . ?
C26 C25 H25 126.9 . . ?
N3 C26 C25 111.0(2) . . ?
N3 C26 H26 124.5 . . ?
C25 C26 H26 124.5 . . ?
N2 C27 H27 124.6 . . ?
N2 C27 C28 110.90(19) . . ?
C28 C27 H27 124.6 . . ?
C27 C28 H28 126.9 . . ?
C29 C28 C27 106.29(19) . . ?
C29 C28 H28 126.9 . . ?
N7 C29 C28 106.44(19) . . ?
N7 C29 H29 126.8 . . ?
C28 C29 H29 126.8 . . ?
C31 C30 H30 119.5 . . ?
C39 C30 H30 119.5 . . ?
C39 C30 C31 121.0(2) . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 C36 119.0(2) . . ?
C36 C31 C30 119.0(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.0(2) . . ?
C34 C35 C40 122.5(2) . . ?
C36 C35 C40 118.5(2) . . ?
C31 C36 C37 120.3(2) . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 C37 120.0(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 120.5(2) . . ?
C42 C37 C36 120.7(2) . . ?
C37 C38 C39 119.8(2) . . ?
C45 C38 C37 118.5(2) . . ?
C45 C38 C39 121.7(2) . . ?
C30 C39 C38 121.2(2) . . ?
C30 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C35 C40 H40 119.1 . . ?
C41 C40 C35 121.7(2) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 117.6(2) . . ?
C43 C42 C37 119.0(2) . . ?
C43 C42 C41 123.4(2) . . ?
C42 C43 C46 121.2(2) . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 C46 119.9(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C38 C45 H45 119.3 . . ?
C44 C45 C38 121.3(2) . . ?
C44 C45 H45 119.3 . . ?
C43 C46 H46 117.6 . . ?
C47 C46 C43 124.8(2) . . ?
C47 C46 H46 117.6 . . ?
C46 C47 H47 117.3 . . ?
C46 C47 C48 125.5(2) . . ?
C48 C47 H47 117.3 . . ?
C49 C48 C47 122.4(2) . . ?
C49 C48 C52 119.4(2) . . ?
C52 C48 C47 118.2(2) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 C48 117.9(2) . . ?
C50 C49 H49 121.0 . . ?
N4 C50 N9 110.37(18) . . ?
N4 C50 C49 122.9(2) . . ?
C49 C50 N9 126.8(2) . . ?
N4 C51 N10 110.66(18) . . ?
N4 C51 C52 122.5(2) . . ?
C52 C51 N10 126.8(2) . . ?
C48 C52 H52 121.1 . . ?
C51 C52 C48 117.8(2) . . ?
C51 C52 H52 121.1 . . ?
N9 C53 H53 126.4 . . ?
N9 C53 C54 107.1(2) . . ?
C54 C53 H53 126.4 . . ?
C53 C54 H54 127.2 . . ?
C53 C54 C55 105.7(2) . . ?
C55 C54 H54 127.2 . . ?
N5 C55 C54 111.1(2) . . ?
N5 C55 H55 124.4 . . ?
C54 C55 H55 124.4 . . ?
N6 C56 H56 124.5 . . ?
N6 C56 C57 111.0(2) . . ?
C57 C56 H56 124.5 . . ?
C56 C57 H57 126.9 . . ?
C58 C57 C56 106.2(2) . . ?
C58 C57 H57 126.9 . . ?
N10 C58 C57 106.6(2) . . ?
N10 C58 H58 126.7 . . ?
C57 C58 H58 126.7 . . ?
Cl1 C59 Cl2 115.9(3) . . ?
Cl1 C59 H59A 108.3 . . ?
Cl1 C59 H59B 108.3 . . ?
Cl2 C59 H59A 108.3 . . ?
Cl2 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
Cl3 C60 Cl4 113.4(4) . . ?
Cl3 C60 H60A 108.9 . . ?
Cl3 C60 H60B 108.9 . . ?
Cl4 C60 H60A 108.9 . . ?
Cl4 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
Cl3A C60A H60C 107.3 . . ?
Cl3A C60A H60D 107.3 . . ?
Cl4A C60A Cl3A 120.1(14) . . ?
Cl4A C60A H60C 107.3 . . ?
Cl4A C60A H60D 107.3 . . ?
H60C C60A H60D 106.9 . . ?
Cl5 C61 H61A 109.5 . . ?
Cl5 C61 H61B 109.5 . . ?
Cl6 C61 Cl5 110.7(3) . . ?
Cl6 C61 H61A 109.5 . . ?
Cl6 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
Cl5A C61A H61C 109.3 . . ?
Cl5A C61A H61D 109.3 . . ?
Cl6A C61A Cl5A 111.4(7) . . ?
Cl6A C61A H61C 109.3 . . ?
Cl6A C61A H61D 109.3 . . ?
H61C C61A H61D 108.0 . . ?
O1 Cl7 O2 109.3(6) . . ?
O1 Cl7 O3 109.7(5) . . ?
O1 Cl7 O4 114.2(4) . . ?
O2A Cl7 O1A 118.4(12) . . ?
O2A Cl7 O3A 116.1(10) . . ?
O2A Cl7 O4 108.0(6) . . ?
O3 Cl7 O2 104.9(4) . . ?
O3A Cl7 O1A 101.5(5) . . ?
O4 Cl7 O1A 100.0(5) . . ?
O4 Cl7 O2 109.8(4) . . ?
O4 Cl7 O3 108.6(4) . . ?
O4 Cl7 O3A 111.7(7) . . ?
O5 Cl8 O6 111.0(3) . . ?
O5 Cl8 O7 109.2(3) . . ?
O5 Cl8 O8 108.6(3) . . ?
O6 Cl8 O7 108.0(3) . . ?
O6 Cl8 O8 108.2(3) . . ?
O7 Cl8 O8 111.9(3) . . ?
O5A Cl8A O6A 97(2) . . ?
O7A Cl8A O5A 105.4(18) . . ?
O7A Cl8A O6A 105.3(17) . . ?
O8A Cl8A O5A 118(2) . . ?
O8A Cl8A O6A 116.6(15) . . ?
O8A Cl8A O7A 112.8(18) . . ?
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 1.8852(18) . ?
Fe1 N2 1.9740(19) . ?
Fe1 N3 1.975(2) . ?
Fe1 N4 1.8888(17) . ?
Fe1 N5 1.969(2) . ?
Fe1 N6 1.960(2) . ?
N1 C21 1.341(3) . ?
N1 C22 1.341(3) . ?
N2 N7 1.377(2) . ?
N2 C27 1.322(3) . ?
N3 N8 1.374(3) . ?
N3 C26 1.324(3) . ?
N4 C50 1.334(3) . ?
N4 C51 1.339(3) . ?
N5 N9 1.379(2) . ?
N5 C55 1.322(3) . ?
N6 N10 1.376(3) . ?
N6 C56 1.326(3) . ?
N7 C22 1.400(3) . ?
N7 C29 1.363(3) . ?
N8 C21 1.401(3) . ?
N8 C24 1.357(3) . ?
N9 C50 1.402(3) . ?
N9 C53 1.354(3) . ?
N10 C51 1.402(3) . ?
N10 C58 1.363(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.427(4) . ?
C1 C10 1.350(4) . ?
C2 C3 1.398(3) . ?
C2 C7 1.427(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.413(3) . ?
C6 C11 1.437(3) . ?
C7 C8 1.423(3) . ?
C8 C9 1.417(3) . ?
C8 C13 1.430(3) . ?
C9 C10 1.437(3) . ?
C9 C16 1.400(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.347(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.436(3) . ?
C13 C14 1.420(3) . ?
C14 C15 1.400(3) . ?
C14 C17 1.461(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.336(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.457(3) . ?
C19 C20 1.407(3) . ?
C19 C23 1.406(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(3) . ?
C22 C23 1.372(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.359(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.403(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.434(4) . ?
C30 C39 1.348(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.419(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(4) . ?
C35 C36 1.418(3) . ?
C35 C40 1.431(3) . ?
C36 C37 1.427(3) . ?
C37 C38 1.419(3) . ?
C37 C42 1.426(3) . ?
C38 C39 1.431(3) . ?
C38 C45 1.394(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.360(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.442(3) . ?
C42 C43 1.419(3) . ?
C43 C44 1.401(3) . ?
C43 C46 1.465(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.339(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.460(3) . ?
C48 C49 1.401(3) . ?
C48 C52 1.407(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C51 C52 1.378(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.367(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.400(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(3) . ?
C58 H58 0.9500 . ?
Cl1 C59 1.607(5) . ?
Cl2 C59 1.730(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Cl3 C60 1.675(6) . ?
Cl4 C60 1.752(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Cl3A C60A 1.772(17) . ?
Cl4A C60A 1.702(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
Cl5 C61 1.747(6) . ?
Cl6 C61 1.734(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl5A C61A 1.723(13) . ?
Cl6A C61A 1.712(14) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
Cl7 O1 1.347(7) . ?
Cl7 O1A 1.514(10) . ?
Cl7 O2 1.466(7) . ?
Cl7 O2A 1.295(13) . ?
Cl7 O3 1.427(5) . ?
Cl7 O3A 1.430(10) . ?
Cl7 O4 1.416(2) . ?
Cl8 O5 1.433(6) . ?
Cl8 O6 1.433(5) . ?
Cl8 O7 1.436(5) . ?
Cl8 O8 1.452(4) . ?
Cl8A O5A 1.52(3) . ?
Cl8A O6A 1.53(3) . ?
Cl8A O7A 1.43(3) . ?
Cl8A O8A 1.35(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O3A 0.95 2.75 3.390(11) 125.7 1_465 yes
C4 H4 O3A 0.95 2.89 3.582(11) 130.2 2_567 yes
C5 H5 O1 0.95 2.72 3.408(9) 129.4 2_567 yes
C11 H11 O5 0.95 2.77 3.367(7) 121.7 1_455 yes
C12 H12 O7 0.95 2.61 3.484(6) 152.4 1_455 yes
C12 H12 O7A 0.95 2.70 3.54(3) 147.9 1_455 yes
C15 H15 Cl2 0.95 2.84 3.461(3) 124.1 1_565 yes
C17 H17 O7A 0.95 2.69 3.52(3) 146.8 1_455 yes
C20 H20 O7 0.95 2.38 3.302(5) 163.7 1_455 yes
C20 H20 O7A 0.95 2.30 3.20(3) 156.2 1_455 yes
C23 H23 O2 0.95 2.42 3.272(8) 148.9 1_565 yes
C23 H23 O2A 0.95 2.31 3.222(14) 160.0 1_565 yes
C24 H24 O7 0.95 2.60 3.455(6) 150.5 1_455 yes
C24 H24 O7A 0.95 2.75 3.55(3) 142.9 1_455 yes
C26 H26 Cl2 0.95 2.69 3.404(4) 132.4 . yes
C27 H27 O5 0.95 2.83 3.585(6) 137.5 . yes
C27 H27 O8A 0.95 2.60 3.53(2) 165.6 . yes
C29 H29 O3 0.95 2.55 3.473(8) 165.1 1_565 yes
C39 H39 O2 0.95 2.68 3.501(8) 144.5 2_656 yes
C39 H39 O2A 0.95 2.65 3.544(15) 156.3 2_656 yes
C45 H45 N7 0.95 2.76 3.472(3) 132.5 2_666 yes
C49 H49 O4 0.95 2.40 3.325(3) 165.0 . yes
C52 H52 O8 0.95 2.48 3.415(6) 166.7 2_666 yes
C52 H52 O8A 0.95 2.62 3.52(3) 156.6 2_666 yes
C53 H53 O4 0.95 2.54 3.409(3) 152.4 . yes
C54 H54 O1 0.95 2.68 3.265(9) 120.4 2_667 yes
C54 H54 O1A 0.95 2.75 3.493(12) 135.8 2_667 yes
C55 H55 O3A 0.95 2.71 3.521(19) 144.3 2_667 yes
C58 H58 O6 0.95 2.42 3.328(6) 160.7 2_666 yes
C58 H58 O6A 0.95 2.17 3.11(3) 169.3 2_666 yes
C59 H59A O2 0.99 2.41 3.173(8) 133.4 . yes
C60 H60B O4 0.99 2.27 3.143(6) 146.4 . yes
C60A H60D O4 0.99 2.48 3.28(3) 137.2 . yes
C61 H61A O7 0.99 2.40 3.245(8) 142.5 2_766 yes
C61A H61C O7A 0.99 2.55 3.37(4) 140.5 2_766 yes
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 N1 C21 N8 7.1(3) . . . . ?
Fe1 N1 C21 C20 -171.39(19) . . . . ?
Fe1 N1 C22 N7 -8.4(2) . . . . ?
Fe1 N1 C22 C23 170.22(17) . . . . ?
Fe1 N2 N7 C22 -2.7(2) . . . . ?
Fe1 N2 N7 C29 175.56(14) . . . . ?
Fe1 N2 C27 C28 -173.74(19) . . . . ?
Fe1 N3 N8 C21 -3.3(3) . . . . ?
Fe1 N3 N8 C24 178.85(18) . . . . ?
Fe1 N3 C26 C25 -178.5(3) . . . . ?
Fe1 N4 C50 N9 -0.4(2) . . . . ?
Fe1 N4 C50 C49 179.36(17) . . . . ?
Fe1 N4 C51 N10 -0.1(2) . . . . ?
Fe1 N4 C51 C52 -179.16(17) . . . . ?
Fe1 N5 N9 C50 -3.6(2) . . . . ?
Fe1 N5 N9 C53 176.48(16) . . . . ?
Fe1 N5 C55 C54 -174.6(2) . . . . ?
Fe1 N6 N10 C51 -0.2(2) . . . . ?
Fe1 N6 N10 C58 175.82(15) . . . . ?
Fe1 N6 C56 C57 -173.5(2) . . . . ?
N1 C22 C23 C19 1.1(3) . . . . ?
N2 Fe1 N1 C21 174.99(19) . . . . ?
N2 Fe1 N1 C22 5.70(17) . . . . ?
N2 Fe1 N4 C50 87.35(17) . . . . ?
N2 Fe1 N4 C51 -92.33(17) . . . . ?
N2 N7 C22 N1 6.9(3) . . . . ?
N2 N7 C22 C23 -171.7(2) . . . . ?
N2 N7 C29 C28 0.5(2) . . . . ?
N2 C27 C28 C29 0.6(3) . . . . ?
N3 Fe1 N1 C21 -7.18(18) . . . . ?
N3 Fe1 N1 C22 -176.47(19) . . . . ?
N3 Fe1 N4 C50 -92.09(18) . . . . ?
N3 Fe1 N4 C51 88.23(18) . . . . ?
N3 N8 C21 N1 -2.0(3) . . . . ?
N3 N8 C21 C20 176.4(2) . . . . ?
N3 N8 C24 C25 0.3(3) . . . . ?
N4 C51 C52 C48 -0.5(3) . . . . ?
N5 Fe1 N1 C21 -97.47(18) . . . . ?
N5 Fe1 N1 C22 93.24(18) . . . . ?
N5 Fe1 N4 C50 -1.17(16) . . . . ?
N5 Fe1 N4 C51 179.15(18) . . . . ?
N5 N9 C50 N4 2.6(3) . . . . ?
N5 N9 C50 C49 -177.1(2) . . . . ?
N5 N9 C53 C54 0.0(3) . . . . ?
N6 Fe1 N1 C21 82.06(18) . . . . ?
N6 Fe1 N1 C22 -87.23(17) . . . . ?
N6 Fe1 N4 C50 179.65(18) . . . . ?
N6 Fe1 N4 C51 -0.03(16) . . . . ?
N6 N10 C51 N4 0.1(3) . . . . ?
N6 N10 C51 C52 179.2(2) . . . . ?
N6 N10 C58 C57 -0.3(3) . . . . ?
N6 C56 C57 C58 -0.6(3) . . . . ?
N7 N2 C27 C28 -0.3(2) . . . . ?
N7 C22 C23 C19 179.5(2) . . . . ?
N8 N3 C26 C25 -0.7(4) . . . . ?
N8 C24 C25 C26 -0.7(4) . . . . ?
N9 N5 C55 C54 0.4(3) . . . . ?
N9 C53 C54 C55 0.3(3) . . . . ?
N10 N6 C56 C57 0.5(3) . . . . ?
N10 C51 C52 C48 -179.4(2) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C1 C2 C7 C8 -0.8(3) . . . . ?
C2 C1 C10 C9 1.0(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C7 C8 C9 2.5(3) . . . . ?
C2 C7 C8 C13 -177.2(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C2 C7 C8 179.8(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C4 C5 C6 C11 -176.4(2) . . . . ?
C5 C6 C7 C2 -2.5(3) . . . . ?
C5 C6 C7 C8 177.9(2) . . . . ?
C5 C6 C11 C12 -179.9(2) . . . . ?
C6 C7 C8 C9 -178.0(2) . . . . ?
C6 C7 C8 C13 2.4(3) . . . . ?
C6 C11 C12 C13 1.5(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C7 C6 C11 C12 1.0(3) . . . . ?
C7 C8 C9 C10 -2.4(3) . . . . ?
C7 C8 C9 C16 178.4(2) . . . . ?
C7 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C14 -179.2(2) . . . . ?
C8 C9 C10 C1 0.7(4) . . . . ?
C8 C9 C16 C15 1.2(4) . . . . ?
C8 C13 C14 C15 0.5(3) . . . . ?
C8 C13 C14 C17 179.0(2) . . . . ?
C9 C8 C13 C12 -179.6(2) . . . . ?
C9 C8 C13 C14 1.1(3) . . . . ?
C10 C1 C2 C3 178.4(2) . . . . ?
C10 C1 C2 C7 -1.0(4) . . . . ?
C10 C9 C16 C15 -178.0(2) . . . . ?
C11 C6 C7 C2 176.6(2) . . . . ?
C11 C6 C7 C8 -2.9(3) . . . . ?
C11 C12 C13 C8 -2.0(3) . . . . ?
C11 C12 C13 C14 177.2(2) . . . . ?
C12 C13 C14 C15 -178.8(2) . . . . ?
C12 C13 C14 C17 -0.3(3) . . . . ?
C13 C8 C9 C10 177.2(2) . . . . ?
C13 C8 C9 C16 -2.0(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C14 C17 C18 -177.2(2) . . . . ?
C14 C15 C16 C9 0.4(4) . . . . ?
C14 C17 C18 C19 175.5(2) . . . . ?
C15 C14 C17 C18 1.3(4) . . . . ?
C16 C9 C10 C1 179.9(3) . . . . ?
C17 C14 C15 C16 -179.8(2) . . . . ?
C17 C18 C19 C20 10.2(4) . . . . ?
C17 C18 C19 C23 -168.9(2) . . . . ?
C18 C19 C20 C21 -178.4(2) . . . . ?
C18 C19 C23 C22 177.4(2) . . . . ?
C19 C20 C21 N1 1.2(4) . . . . ?
C19 C20 C21 N8 -177.1(2) . . . . ?
C20 C19 C23 C22 -1.8(3) . . . . ?
C21 N1 C22 N7 -177.85(19) . . . . ?
C21 N1 C22 C23 0.8(3) . . . . ?
C21 N8 C24 C25 -177.1(3) . . . . ?
C22 N1 C21 N8 176.53(19) . . . . ?
C22 N1 C21 C20 -1.9(3) . . . . ?
C22 N7 C29 C28 178.4(2) . . . . ?
C23 C19 C20 C21 0.7(3) . . . . ?
C24 N8 C21 N1 175.2(3) . . . . ?
C24 N8 C21 C20 -6.3(4) . . . . ?
C24 C25 C26 N3 0.9(4) . . . . ?
C26 N3 N8 C21 178.1(2) . . . . ?
C26 N3 N8 C24 0.3(3) . . . . ?
C27 N2 N7 C22 -178.44(18) . . . . ?
C27 N2 N7 C29 -0.1(2) . . . . ?
C27 C28 C29 N7 -0.6(2) . . . . ?
C29 N7 C22 N1 -171.0(2) . . . . ?
C29 N7 C22 C23 10.4(4) . . . . ?
C30 C31 C32 C33 -179.0(3) . . . . ?
C30 C31 C36 C35 179.2(2) . . . . ?
C30 C31 C36 C37 -0.1(4) . . . . ?
C31 C30 C39 C38 -0.3(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C31 C36 C37 C38 -0.3(3) . . . . ?
C31 C36 C37 C42 179.6(2) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C32 C31 C36 C37 -179.6(2) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C33 C34 C35 C40 178.3(3) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C34 C35 C36 C37 179.6(2) . . . . ?
C34 C35 C40 C41 179.8(2) . . . . ?
C35 C36 C37 C38 -179.6(2) . . . . ?
C35 C36 C37 C42 0.3(3) . . . . ?
C35 C40 C41 C42 1.1(4) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C36 C35 C40 C41 -1.5(4) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C36 C37 C38 C45 179.1(2) . . . . ?
C36 C37 C42 C41 -0.7(3) . . . . ?
C36 C37 C42 C43 178.2(2) . . . . ?
C37 C38 C39 C30 -0.1(4) . . . . ?
C37 C38 C45 C44 2.5(4) . . . . ?
C37 C42 C43 C44 3.0(3) . . . . ?
C37 C42 C43 C46 -175.9(2) . . . . ?
C38 C37 C42 C41 179.2(2) . . . . ?
C38 C37 C42 C43 -1.9(3) . . . . ?
C39 C30 C31 C32 179.9(3) . . . . ?
C39 C30 C31 C36 0.4(4) . . . . ?
C39 C38 C45 C44 -178.9(2) . . . . ?
C40 C35 C36 C31 -178.5(2) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C40 C41 C42 C37 0.0(3) . . . . ?
C40 C41 C42 C43 -178.8(2) . . . . ?
C41 C42 C43 C44 -178.1(2) . . . . ?
C41 C42 C43 C46 2.9(4) . . . . ?
C42 C37 C38 C39 -179.5(2) . . . . ?
C42 C37 C38 C45 -0.8(3) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C42 C43 C46 C47 161.5(2) . . . . ?
C43 C44 C45 C38 -1.3(4) . . . . ?
C43 C46 C47 C48 -179.3(2) . . . . ?
C44 C43 C46 C47 -17.5(4) . . . . ?
C45 C38 C39 C30 -178.7(3) . . . . ?
C46 C43 C44 C45 177.5(2) . . . . ?
C46 C47 C48 C49 1.4(4) . . . . ?
C46 C47 C48 C52 -178.6(2) . . . . ?
C47 C48 C49 C50 -179.4(2) . . . . ?
C47 C48 C52 C51 179.6(2) . . . . ?
C48 C49 C50 N4 0.1(3) . . . . ?
C48 C49 C50 N9 179.8(2) . . . . ?
C49 C48 C52 C51 -0.4(3) . . . . ?
C50 N4 C51 N10 -179.74(18) . . . . ?
C50 N4 C51 C52 1.2(3) . . . . ?
C50 N9 C53 C54 -180.0(2) . . . . ?
C51 N4 C50 N9 179.26(18) . . . . ?
C51 N4 C50 C49 -1.0(3) . . . . ?
C51 N10 C58 C57 174.8(2) . . . . ?
C52 C48 C49 C50 0.6(3) . . . . ?
C53 N9 C50 N4 -177.4(2) . . . . ?
C53 N9 C50 C49 2.8(4) . . . . ?
C53 C54 C55 N5 -0.4(3) . . . . ?
C55 N5 N9 C50 179.73(19) . . . . ?
C55 N5 N9 C53 -0.2(3) . . . . ?
C56 N6 N10 C51 -176.10(19) . . . . ?
C56 N6 N10 C58 -0.1(3) . . . . ?
C56 C57 C58 N10 0.5(3) . . . . ?
C58 N10 C51 N4 -174.8(2) . . . . ?
C58 N10 C51 C52 4.3(4) . . . . ?
