#------------------------------------------------------------------------------
#$Date: 2022-07-31 01:41:58 +0300 (Sun, 31 Jul 2022) $
#$Revision: 277019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710872.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_7710872
loop_
_publ_author_name
'Jia, Shuwen'
'Fan, Lingyue'
'Zheng, Chun-Yang'
'Jin, Sai'
'Li, Dongfeng'
_publ_section_title
;
 Mixed-valence {FeII2FeIII4} hexanuclear complexes with thermally induced
 Fe(III) spin crossover behavior
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02041F
_journal_year                    2022
_chemical_formula_moiety
'C104 H110 B2 Fe6 N34 O2, 6(Cl O4), 4[CH3OH], 4[CH3OH]'
_chemical_formula_sum            'C104 H110 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2821.67
_chemical_name_systematic        1-100K
_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   geom
_audit_creation_date             2021-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.026(2)
_cell_length_b                   22.1299(19)
_cell_length_c                   24.392(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      2.16
_cell_volume                     13414.7(19)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65550
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.255
_diffrn_reflns_theta_min         1.232
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         21995
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²+23.9346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16239
_reflns_number_total             21995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02041f2.cif
_cod_data_source_block           mo_150604a_0m_sq
_cod_original_cell_volume        13415(2)
_cod_database_code               7710872
_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   0.852
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O5 = Cl1-O2 = Cl1-O3 = Cl1-O4
 1.42 with sigma of 0.01
 O5-O2 = O5-O3 = O5-O4 = O2-O3 = O2-O4 = O3-O4
 2.38 with sigma of 0.02
 Cl1A-O3A = Cl1A-O4A = Cl1A-O2A = Cl1A-O5A
 1.42 with sigma of 0.01
 O3A-O4A = O3A-O2A = O3A-O5A = O4A-O2A = O4A-O5A = O2A-O5A
 2.38 with sigma of 0.02
 Cl3A-O12A = Cl3-O10 = Cl3-O12 = Cl3A-O13A = Cl3A-O11A = Cl3-O13 = Cl3A-O10A =
 Cl3-O11
 1.44 with sigma of 0.01
3. Rigid bond restraints
 C49, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Cl1A)=Sof(O3A)=Sof(O4A)=Sof(O2A)=Sof(O5A)=1-FVAR(1)
 Sof(Cl1)=Sof(O5)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O12A)=Sof(O10A)=Sof(Cl3A)=Sof(O13A)=Sof(O11A)=1-FVAR(2)
 Sof(Cl3)=Sof(O13)=Sof(O12)=Sof(O10)=Sof(O11)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C22(H22A,H22B), C16(H16A,H16B), C40(H40A,H40B), C39(H39A,
 H39B), C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C12(H12), C14(H14), C8(H8), C10(H10), C33(H33), C32(H32),
 C31(H31), C30(H30), C24(H24), C25(H25), C26(H26), C27(H27), C18(H18), C19(H19),
  C20(H20), C21(H21), C45(H45), C44(H44), C43(H43), C42(H42), C37(H37),
 C36(H36), C35(H35), C34(H34), C51(H51), C50(H50), C49(H49), C48(H48)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 588 electrons were 
found in a volume of 1678Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[CH3OH], 4[CH3OH] per Asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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
B1 B 0.27285(10) 0.84518(12) 0.30128(9) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.282383 0.840214 0.262861 0.036 Uiso 1 1 calc R U . . .
C1 C 0.29260(7) 0.84682(8) 0.48373(7) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.18727(6) 0.81655(8) 0.44573(7) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.21805(7) 0.93223(9) 0.45443(8) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.14435(7) 0.89583(9) 0.33995(8) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.122321 0.908978 0.366794 0.029 Uiso 1 1 calc R U . . .
C5 C 0.12763(8) 0.89171(10) 0.28329(8) 0.0286(4) Uani 1 1 d . . . . .
C6 C 0.17283(9) 0.87127(10) 0.26100(8) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.174878 0.863551 0.222992 0.035 Uiso 1 1 calc R U . . .
C7 C 0.07317(10) 0.90659(13) 0.25410(11) 0.0430(6) Uani 1 1 d . . . . .
H7A H 0.053708 0.869109 0.243708 0.064 Uiso 1 1 calc R U . . .
H7B H 0.077229 0.930166 0.220828 0.064 Uiso 1 1 calc R U . . .
H7C H 0.052940 0.930242 0.278654 0.064 Uiso 1 1 calc R U . . .
C12 C 0.27161(7) 0.73072(9) 0.40606(8) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.265415 0.718636 0.442147 0.028 Uiso 1 1 calc R U . . .
C13 C 0.28594(8) 0.69159(10) 0.36541(9) 0.0304(4) Uani 1 1 d . . . . .
C14 C 0.29073(9) 0.72918(11) 0.32080(9) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.300178 0.716564 0.285977 0.039 Uiso 1 1 calc R U . . .
C15 C 0.29354(11) 0.62461(11) 0.36996(12) 0.0433(6) Uani 1 1 d . . . . .
H15A H 0.330788 0.614413 0.365086 0.065 Uiso 1 1 calc R U . . .
H15B H 0.269035 0.604508 0.341340 0.065 Uiso 1 1 calc R U . . .
H15C H 0.285756 0.611056 0.406440 0.065 Uiso 1 1 calc R U . . .
C8 C 0.33127(8) 0.95402(10) 0.40273(10) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.333461 0.972594 0.438040 0.037 Uiso 1 1 calc R U . . .
C9 C 0.36151(9) 0.97096(13) 0.36064(11) 0.0426(6) Uani 1 1 d . . . . .
C10 C 0.34510(9) 0.93197(13) 0.31795(10) 0.0417(6) Uani 1 1 d . . . . .
H10 H 0.358332 0.931668 0.283010 0.050 Uiso 1 1 calc R U . . .
C11 C 0.40326(12) 1.02048(17) 0.36300(14) 0.0648(10) Uani 1 1 d . . . . .
H11A H 0.387666 1.058298 0.374689 0.097 Uiso 1 1 calc R U . . .
H11B H 0.414971 1.025870 0.326366 0.097 Uiso 1 1 calc R U . . .
H11C H 0.434235 1.009385 0.389486 0.097 Uiso 1 1 calc R U . . .
C33 C 0.40510(8) 0.73974(11) 0.44130(9) 0.0324(4) Uani 1 1 d . . . . .
H33 H 0.390380 0.702849 0.452628 0.039 Uiso 1 1 calc R U . . .
C32 C 0.41937(9) 0.74421(14) 0.38829(11) 0.0443(6) Uani 1 1 d . . . . .
H32 H 0.413886 0.711205 0.363357 0.053 Uiso 1 1 calc R U . . .
C31 C 0.44165(10) 0.79739(16) 0.37237(12) 0.0535(8) Uani 1 1 d . . . . .
H31 H 0.451769 0.801435 0.336217 0.064 Uiso 1 1 calc R U . . .
C30 C 0.44919(10) 0.84478(15) 0.40928(12) 0.0495(7) Uani 1 1 d . . . . .
H30 H 0.465346 0.881320 0.399108 0.059 Uiso 1 1 calc R U . . .
C29 C 0.43292(8) 0.83844(12) 0.46133(10) 0.0371(5) Uani 1 1 d . . . . .
C28 C 0.43357(9) 0.88934(11) 0.50196(10) 0.0399(6) Uani 1 1 d . . . . .
H28A H 0.466397 0.913998 0.500607 0.048 Uiso 1 1 calc R U . . .
H28B H 0.401891 0.915650 0.492176 0.048 Uiso 1 1 calc R U . . .
C22 C 0.40386(13) 0.90629(12) 0.59430(12) 0.0505(7) Uani 1 1 d . . . . .
H22A H 0.373185 0.925968 0.571839 0.061 Uiso 1 1 calc R U . . .
H22B H 0.428724 0.938178 0.610299 0.061 Uiso 1 1 calc R U . . .
C23 C 0.38392(12) 0.86962(12) 0.63972(11) 0.0454(6) Uani 1 1 d . . . . .
C24 C 0.37506(15) 0.89349(15) 0.69027(13) 0.0622(9) Uani 1 1 d . . . . .
H24 H 0.382560 0.934812 0.698475 0.075 Uiso 1 1 calc R U . . .
C25 C 0.35510(15) 0.85631(16) 0.72878(12) 0.0599(8) Uani 1 1 d . . . . .
H25 H 0.348110 0.871879 0.763520 0.072 Uiso 1 1 calc R U . . .
C26 C 0.34553(11) 0.79613(13) 0.71579(10) 0.0446(6) Uani 1 1 d . . . . .
H26 H 0.332250 0.769634 0.741679 0.054 Uiso 1 1 calc R U . . .
C27 C 0.35551(9) 0.77509(11) 0.66471(9) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.349177 0.733637 0.656135 0.039 Uiso 1 1 calc R U . . .
C16 C 0.48813(11) 0.85205(14) 0.58638(13) 0.0559(8) Uani 1 1 d . . . . .
H16A H 0.514797 0.870341 0.564428 0.067 Uiso 1 1 calc R U . . .
H16B H 0.492658 0.871034 0.623385 0.067 Uiso 1 1 calc R U . . .
C17 C 0.49875(9) 0.78589(13) 0.59223(10) 0.0422(6) Uani 1 1 d . . . . .
C18 C 0.54969(10) 0.76272(16) 0.61016(13) 0.0561(8) Uani 1 1 d . . . . .
H18 H 0.579612 0.789188 0.617041 0.067 Uiso 1 1 calc R U . . .
C19 C 0.55648(10) 0.70173(17) 0.61781(13) 0.0592(8) Uani 1 1 d . . . . .
H19 H 0.591062 0.685632 0.629853 0.071 Uiso 1 1 calc R U . . .
C20 C 0.51207(10) 0.66354(15) 0.60774(12) 0.0481(6) Uani 1 1 d . . . . .
H20 H 0.515484 0.621226 0.613702 0.058 Uiso 1 1 calc R U . . .
C21 C 0.46290(8) 0.68911(11) 0.58882(10) 0.0350(5) Uani 1 1 d . . . . .
H21 H 0.432656 0.663279 0.580954 0.042 Uiso 1 1 calc R U . . .
C45 C 0.11552(10) 1.05405(10) 0.36305(9) 0.0327(4) Uani 1 1 d . . . . .
H45 H 0.083583 1.036869 0.373855 0.039 Uiso 1 1 calc R U . . .
C44 C 0.11798(12) 1.06686(12) 0.30787(10) 0.0439(6) Uani 1 1 d . . . . .
H44 H 0.088381 1.058242 0.280927 0.053 Uiso 1 1 calc R U . . .
C43 C 0.16460(13) 1.09253(13) 0.29283(11) 0.0502(7) Uani 1 1 d . . . . .
H43 H 0.167342 1.101718 0.255218 0.060 Uiso 1 1 calc R U . . .
C42 C 0.20712(12) 1.10471(13) 0.33283(11) 0.0466(6) Uani 1 1 d . . . . .
H42 H 0.239087 1.122853 0.323091 0.056 Uiso 1 1 calc R U . . .
C41 C 0.20247(9) 1.09006(10) 0.38743(9) 0.0329(4) Uani 1 1 d . . . . .
C40 C 0.24790(9) 1.09739(12) 0.43280(11) 0.0398(5) Uani 1 1 d . . . . .
H40A H 0.271860 1.061730 0.433517 0.048 Uiso 1 1 calc R U . . .
H40B H 0.269225 1.133552 0.425452 0.048 Uiso 1 1 calc R U . . .
C39 C 0.21341(9) 1.16742(11) 0.49935(11) 0.0369(5) Uani 1 1 d . . . . .
H39A H 0.233658 1.194945 0.477341 0.044 Uiso 1 1 calc R U . . .
H39B H 0.224815 1.175861 0.538856 0.044 Uiso 1 1 calc R U . . .
C38 C 0.15448(9) 1.18069(10) 0.48691(9) 0.0304(4) Uani 1 1 d . . . . .
C37 C 0.13530(12) 1.23880(12) 0.47789(14) 0.0514(7) Uani 1 1 d . . . . .
H37 H 0.159614 1.271757 0.477835 0.062 Uiso 1 1 calc R U . . .
C36 C 0.08110(14) 1.24846(14) 0.46906(19) 0.0702(10) Uani 1 1 d . . . . .
H36 H 0.067332 1.288241 0.463236 0.084 Uiso 1 1 calc R U . . .
C35 C 0.04673(11) 1.20016(15) 0.46868(14) 0.0540(7) Uani 1 1 d . . . . .
H35 H 0.008906 1.205999 0.462161 0.065 Uiso 1 1 calc R U . . .
C34 C 0.06780(9) 1.14307(12) 0.47786(10) 0.0355(5) Uani 1 1 d . . . . .
H34 H 0.044066 1.109542 0.477597 0.043 Uiso 1 1 calc R U . . .
C46 C 0.26736(11) 1.08122(15) 0.53246(12) 0.0508(7) Uani 1 1 d . . . . .
H46A H 0.294392 1.112984 0.543360 0.061 Uiso 1 1 calc R U . . .
H46B H 0.286345 1.045654 0.519512 0.061 Uiso 1 1 calc R U . . .
C47 C 0.23935(12) 1.06389(14) 0.58127(12) 0.0502(7) Uani 1 1 d . . . . .
N17 N 0.18720(10) 1.04965(9) 0.57008(9) 0.0443(5) Uani 1 1 d . . . . .
C51 C 0.16032(16) 1.03054(12) 0.61179(13) 0.0570(8) Uani 1 1 d . . . . .
H51 H 0.123263 1.020415 0.604632 0.068 Uiso 1 1 calc R U . . .
C50 C 0.1868(2) 1.02560(13) 0.66547(13) 0.0699(9) Uani 1 1 d . U . . .
H50 H 0.167551 1.012293 0.694585 0.084 Uiso 1 1 calc R U . . .
C49 C 0.2400(2) 1.03980(17) 0.67612(14) 0.0778(11) Uani 1 1 d . U . . .
H49 H 0.258162 1.036088 0.712406 0.093 Uiso 1 1 calc R U . . .
C48 C 0.26656(17) 1.05934(17) 0.63407(13) 0.0682(10) Uani 1 1 d . . . . .
H48 H 0.303562 1.069832 0.640747 0.082 Uiso 1 1 calc R U . . .
C52 C 0.0703(2) 0.95390(17) 0.4836(2) 0.0939(15) Uani 1 1 d . . . . .
H52A H 0.044764 0.951277 0.449953 0.141 Uiso 1 1 calc R U . . .
H52B H 0.051523 0.945607 0.515813 0.141 Uiso 1 1 calc R U . . .
H52C H 0.099054 0.924154 0.481803 0.141 Uiso 1 1 calc R U . . .
Cl1 Cl 0.03522(4) 0.95500(6) 0.65193(5) 0.0333(3) Uani 0.542(3) 1 d D . P A 1
Cl2 Cl 0.41721(2) 1.06392(3) 0.54070(3) 0.04261(14) Uani 1 1 d . . . . .
Cl3 Cl 0.28501(9) 1.25411(14) 0.35970(9) 0.0292(4) Uani 0.740(10) 1 d D . P B 1
Cl1A Cl 0.04110(5) 0.91543(9) 0.64123(5) 0.0419(5) Uani 0.458(3) 1 d D . P A 2
Fe1 Fe 0.24319(2) 0.86306(2) 0.42040(2) 0.01726(6) Uani 1 1 d . . . . .
Fe2 Fe 0.38924(2) 0.78962(2) 0.55149(2) 0.02413(7) Uani 1 1 d . . . . .
Fe3 Fe 0.15546(2) 1.04833(2) 0.48642(2) 0.02883(7) Uani 1 1 d . . . . .
N1 N 0.32661(6) 0.83243(7) 0.51770(7) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.15339(6) 0.78256(7) 0.45233(6) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.20127(9) 0.97410(9) 0.47457(8) 0.0365(4) Uani 1 1 d . . . . .
N4 N 0.19587(6) 0.87861(7) 0.35102(6) 0.0211(3) Uani 1 1 d . . . . .
N5 N 0.21332(7) 0.86415(8) 0.30198(6) 0.0248(3) Uani 1 1 d . . . . .
N8 N 0.26779(6) 0.78749(7) 0.38738(6) 0.0210(3) Uani 1 1 d . . . . .
N9 N 0.27993(7) 0.78612(8) 0.33455(7) 0.0265(3) Uani 1 1 d . . . . .
N6 N 0.29873(6) 0.90778(8) 0.38615(7) 0.0245(3) Uani 1 1 d . . . . .
N7 N 0.30718(7) 0.89415(9) 0.33355(7) 0.0298(4) Uani 1 1 d . . . . .
N13 N 0.41142(6) 0.78579(8) 0.47708(7) 0.0287(4) Uani 1 1 d . . . . .
N10 N 0.43254(8) 0.86485(9) 0.55881(9) 0.0381(5) Uani 1 1 d . . . . .
N12 N 0.37391(7) 0.81112(9) 0.62655(7) 0.0312(4) Uani 1 1 d . . . . .
N11 N 0.45601(6) 0.74875(9) 0.58107(8) 0.0318(4) Uani 1 1 d . . . . .
N16 N 0.15710(7) 1.06527(8) 0.40172(7) 0.0273(3) Uani 1 1 d . . . . .
N15 N 0.22762(7) 1.10390(9) 0.48721(8) 0.0339(4) Uani 1 1 d . . . . .
N14 N 0.12092(7) 1.13370(8) 0.48716(7) 0.0274(3) Uani 1 1 d . . . . .
O5 O 0.09019(15) 0.9396(2) 0.67017(18) 0.0456(10) Uani 0.542(3) 1 d D . P A 1
O2 O 0.00666(14) 0.96298(19) 0.69890(15) 0.0519(10) Uani 0.542(3) 1 d D . P A 1
O3 O 0.03453(18) 1.01015(19) 0.62073(18) 0.0577(11) Uani 0.542(3) 1 d D . P A 1
O4 O 0.01008(17) 0.90753(19) 0.61772(17) 0.0582(11) Uani 0.542(3) 1 d D . P A 1
O9 O 0.46546(8) 1.03320(10) 0.56123(13) 0.0709(7) Uani 1 1 d . . . . .
O6 O 0.39669(12) 1.09839(18) 0.58220(13) 0.1018(11) Uani 1 1 d . . . . .
O8 O 0.37868(8) 1.02345(10) 0.51447(12) 0.0699(7) Uani 1 1 d . . . . .
O7 O 0.43072(13) 1.10645(13) 0.50011(15) 0.0949(10) Uani 1 1 d . . . . .
O13 O 0.3122(3) 1.3113(3) 0.3669(5) 0.0425(13) Uani 0.740(10) 1 d D . P B 1
O12 O 0.32240(10) 1.20347(14) 0.3682(2) 0.0531(12) Uani 0.740(10) 1 d D . P B 1
O10 O 0.25807(17) 1.2490(2) 0.30483(14) 0.0569(11) Uani 0.740(10) 1 d D . P B 1
O11 O 0.24523(18) 1.2481(2) 0.39752(16) 0.0460(9) Uani 0.740(10) 1 d D . P B 1
O3A O 0.0837(2) 0.9117(4) 0.6848(2) 0.087(3) Uani 0.458(3) 1 d D U P A 2
O4A O 0.06091(19) 0.8980(2) 0.59130(16) 0.0581(13) Uani 0.458(3) 1 d D . P A 2
O2A O -0.00212(16) 0.8755(2) 0.65208(19) 0.0532(12) Uani 0.458(3) 1 d D . P A 2
O5A O 0.0205(3) 0.9769(3) 0.6340(4) 0.090(2) Uani 0.458(3) 1 d D . P A 2
O1 O 0.09214(8) 1.01100(8) 0.48794(8) 0.0443(4) Uani 1 1 d . . . . .
O12A O 0.2789(7) 1.2249(8) 0.3076(5) 0.070(4) Uani 0.260(10) 1 d D . P B 2
O10A O 0.2312(4) 1.2604(8) 0.3776(6) 0.064(3) Uani 0.260(10) 1 d D . P B 2
Cl3A Cl 0.2835(3) 1.2473(5) 0.3614(3) 0.048(2) Uani 0.260(10) 1 d D . P B 2
O13A O 0.3100(12) 1.3044(9) 0.3584(15) 0.061(7) Uani 0.260(10) 1 d D . P B 2
O11A O 0.3166(3) 1.2185(4) 0.4043(5) 0.049(3) Uani 0.260(10) 1 d D . P B 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'
B B 0.0013 0.0007 '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
N5 B1 H1 112.1 . . ?
N9 B1 H1 112.1 . . ?
N9 B1 N5 106.00(16) . . ?
N9 B1 N7 107.80(17) . . ?
N7 B1 H1 112.1 . . ?
N7 B1 N5 106.42(17) . . ?
N1 C1 Fe1 170.78(17) . . ?
N2 C2 Fe1 167.62(16) . . ?
N3 C3 Fe1 178.1(2) . . ?
C5 C4 H4 124.8 . . ?
N4 C4 H4 124.8 . . ?
N4 C4 C5 110.44(18) . . ?
C4 C5 C7 127.2(2) . . ?
C6 C5 C4 104.21(17) . . ?
C6 C5 C7 128.6(2) . . ?
C5 C6 H6 125.5 . . ?
N5 C6 C5 108.92(17) . . ?
N5 C6 H6 125.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C12 H12 124.6 . . ?
N8 C12 H12 124.6 . . ?
N8 C12 C13 110.82(18) . . ?
C12 C13 C15 127.1(2) . . ?
C14 C13 C12 103.82(18) . . ?
C14 C13 C15 129.1(2) . . ?
C13 C14 H14 125.4 . . ?
N9 C14 C13 109.21(18) . . ?
N9 C14 H14 125.4 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 H8 124.9 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C9 110.2(2) . . ?
C8 C9 C11 126.8(3) . . ?
C10 C9 C8 104.4(2) . . ?
C10 C9 C11 128.8(2) . . ?
C9 C10 H10 125.3 . . ?
N7 C10 C9 109.4(2) . . ?
N7 C10 H10 125.3 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33 119.0 . . ?
N13 C33 H33 119.0 . . ?
N13 C33 C32 122.0(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C30 C29 C28 123.2(2) . . ?
N13 C29 C30 121.0(3) . . ?
N13 C29 C28 115.6(2) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N10 C28 C29 109.97(19) . . ?
N10 C28 H28A 109.7 . . ?
N10 C28 H28B 109.7 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
N10 C22 H22A 110.0 . . ?
N10 C22 H22B 110.0 . . ?
N10 C22 C23 108.5(2) . . ?
C24 C23 C22 123.5(3) . . ?
N12 C23 C22 114.2(2) . . ?
N12 C23 C24 122.3(3) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 118.8 . . ?
N12 C27 C26 122.5(2) . . ?
N12 C27 H27 118.8 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C17 C16 N10 111.95(19) . . ?
N10 C16 H16A 109.2 . . ?
N10 C16 H16B 109.2 . . ?
C18 C17 C16 122.4(2) . . ?
N11 C17 C16 116.7(2) . . ?
N11 C17 C18 120.8(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 118.5 . . ?
N11 C21 C20 123.0(2) . . ?
N11 C21 H21 118.5 . . ?
C44 C45 H45 119.1 . . ?
N16 C45 H45 119.1 . . ?
N16 C45 C44 121.7(2) . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.5(3) . . ?
C43 C44 H44 120.8 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43 120.2 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.1(2) . . ?
C41 C42 H42 120.4 . . ?
C42 C41 C40 122.7(2) . . ?
N16 C41 C42 120.9(2) . . ?
N16 C41 C40 116.31(19) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N15 C40 C41 111.20(18) . . ?
N15 C40 H40A 109.4 . . ?
N15 C40 H40B 109.4 . . ?
H39A C39 H39B 107.7 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
N15 C39 H39A 108.9 . . ?
N15 C39 H39B 108.9 . . ?
N15 C39 C38 113.40(18) . . ?
C37 C38 C39 122.0(2) . . ?
N14 C38 C39 116.75(19) . . ?
N14 C38 C37 121.2(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C34 C35 H35 120.5 . . ?
C35 C34 H34 119.2 . . ?
N14 C34 C35 121.6(2) . . ?
N14 C34 H34 119.2 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
N15 C46 H46A 109.7 . . ?
N15 C46 H46B 109.7 . . ?
N15 C46 C47 110.0(2) . . ?
N17 C47 C46 115.7(2) . . ?
N17 C47 C48 122.1(3) . . ?
C48 C47 C46 122.1(3) . . ?
C47 N17 C51 118.7(3) . . ?
C47 N17 Fe3 116.69(18) . . ?
C51 N17 Fe3 124.2(2) . . ?
N17 C51 H51 119.8 . . ?
N17 C51 C50 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C50 C49 H49 120.5 . . ?
C48 C49 C50 119.0(3) . . ?
C48 C49 H49 120.5 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
O5 Cl1 O3 108.5(3) . . ?
O5 Cl1 O4 110.1(3) . . ?
O2 Cl1 O5 109.4(2) . . ?
O2 Cl1 O3 110.1(3) . . ?
O2 Cl1 O4 109.2(2) . . ?
O3 Cl1 O4 109.6(3) . . ?
O9 Cl2 O7 107.25(17) . . ?
O6 Cl2 O9 111.76(19) . . ?
O6 Cl2 O8 112.39(18) . . ?
O6 Cl2 O7 106.0(2) . . ?
O8 Cl2 O9 111.20(13) . . ?
O8 Cl2 O7 107.88(19) . . ?
O13 Cl3 O12 111.8(4) . . ?
O13 Cl3 O11 110.9(4) . . ?
O10 Cl3 O13 110.3(5) . . ?
O10 Cl3 O12 107.2(3) . . ?
O10 Cl3 O11 107.9(3) . . ?
O11 Cl3 O12 108.6(3) . . ?
O3A Cl1A O4A 108.7(3) . . ?
O3A Cl1A O2A 109.9(4) . . ?
O3A Cl1A O5A 111.6(5) . . ?
O4A Cl1A O2A 109.5(3) . . ?
O4A Cl1A O5A 107.7(4) . . ?
O2A Cl1A O5A 109.4(3) . . ?
C1 Fe1 C2 93.85(7) . . ?
C1 Fe1 N4 175.84(7) . . ?
C1 Fe1 N8 88.11(7) . . ?
C1 Fe1 N6 90.90(7) . . ?
C2 Fe1 N4 89.01(7) . . ?
C2 Fe1 N8 87.19(7) . . ?
C2 Fe1 N6 173.83(7) . . ?
C3 Fe1 C1 90.84(8) . . ?
C3 Fe1 C2 89.99(8) . . ?
C3 Fe1 N4 92.19(7) . . ?
C3 Fe1 N8 176.92(7) . . ?
C3 Fe1 N6 93.88(8) . . ?
N4 Fe1 N8 89.00(6) . . ?
N6 Fe1 N4 86.05(7) . . ?
N6 Fe1 N8 89.03(7) . . ?
N1 Fe2 N13 86.00(7) . . ?
N1 Fe2 N10 91.94(7) . . ?
N1 Fe2 N12 92.35(7) . . ?
N1 Fe2 N11 175.36(7) . . ?
N2 Fe2 N1 88.23(6) 7_566 . ?
N2 Fe2 N13 97.80(7) 7_566 . ?
N2 Fe2 N10 177.46(8) 7_566 . ?
N2 Fe2 N12 94.49(7) 7_566 . ?
N2 Fe2 N11 94.52(7) 7_566 . ?
N13 Fe2 N10 84.74(8) . . ?
N13 Fe2 N12 167.54(8) . . ?
N12 Fe2 N10 82.98(8) . . ?
N11 Fe2 N13 89.93(7) . . ?
N11 Fe2 N10 85.47(8) . . ?
N11 Fe2 N12 91.16(8) . . ?
N17 Fe3 N16 154.42(9) . . ?
N17 Fe3 N15 76.46(9) . . ?
N3 Fe3 N17 89.68(8) . . ?
N3 Fe3 N16 85.87(7) . . ?
N3 Fe3 N15 88.67(8) . . ?
N3 Fe3 N14 166.62(8) . . ?
N16 Fe3 N15 78.26(7) . . ?
N14 Fe3 N17 95.11(7) . . ?
N14 Fe3 N16 84.43(7) . . ?
N14 Fe3 N15 80.35(7) . . ?
O1 Fe3 N17 102.74(9) . . ?
O1 Fe3 N3 98.32(9) . . ?
O1 Fe3 N16 102.83(8) . . ?
O1 Fe3 N15 172.98(8) . . ?
O1 Fe3 N14 92.82(8) . . ?
C1 N1 Fe2 158.38(16) . . ?
C2 N2 Fe2 161.13(15) . 7_566 ?
C3 N3 Fe3 161.20(19) . . ?
C4 N4 Fe1 133.34(13) . . ?
C4 N4 N5 106.89(15) . . ?
N5 N4 Fe1 119.33(12) . . ?
C6 N5 B1 131.60(17) . . ?
C6 N5 N4 109.53(16) . . ?
N4 N5 B1 118.85(15) . . ?
C12 N8 Fe1 131.84(13) . . ?
C12 N8 N9 106.70(15) . . ?
N9 N8 Fe1 121.21(12) . . ?
C14 N9 B1 132.95(18) . . ?
C14 N9 N8 109.45(17) . . ?
N8 N9 B1 117.18(16) . . ?
C8 N6 Fe1 133.57(15) . . ?
C8 N6 N7 107.32(16) . . ?
N7 N6 Fe1 119.02(13) . . ?
C10 N7 B1 131.21(19) . . ?
C10 N7 N6 108.71(19) . . ?
N6 N7 B1 119.94(16) . . ?
C33 N13 C29 119.3(2) . . ?
C33 N13 Fe2 127.69(14) . . ?
C29 N13 Fe2 112.94(17) . . ?
C28 N10 C22 112.1(2) . . ?
C28 N10 C16 111.6(2) . . ?
C28 N10 Fe2 106.88(14) . . ?
C22 N10 Fe2 105.76(15) . . ?
C16 N10 C22 109.8(2) . . ?
C16 N10 Fe2 110.50(15) . . ?
C23 N12 Fe2 113.66(17) . . ?
C27 N12 C23 118.2(2) . . ?
C27 N12 Fe2 128.17(16) . . ?
C17 N11 Fe2 114.43(16) . . ?
C21 N11 C17 118.99(19) . . ?
C21 N11 Fe2 126.53(14) . . ?
C45 N16 C41 120.13(19) . . ?
C45 N16 Fe3 123.60(15) . . ?
C41 N16 Fe3 116.25(15) . . ?
C40 N15 C39 112.64(19) . . ?
C40 N15 C46 111.28(18) . . ?
C40 N15 Fe3 107.90(15) . . ?
C39 N15 Fe3 108.48(13) . . ?
C46 N15 C39 109.1(2) . . ?
C46 N15 Fe3 107.30(17) . . ?
C38 N14 C34 119.39(19) . . ?
C38 N14 Fe3 116.40(14) . . ?
C34 N14 Fe3 123.04(16) . . ?
C52 O1 Fe3 140.0(2) . . ?
O12A Cl3A O10A 110.6(9) . . ?
O12A Cl3A O13A 104.7(17) . . ?
O12A Cl3A O11A 121.0(10) . . ?
O13A Cl3A O10A 106.1(15) . . ?
O11A Cl3A O10A 111.1(8) . . ?
O11A Cl3A O13A 101.7(16) . . ?
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
B1 H1 1.0000 . ?
B1 N5 1.550(3) . ?
B1 N9 1.538(3) . ?
B1 N7 1.540(3) . ?
C1 Fe1 1.8959(18) . ?
C1 N1 1.160(2) . ?
C2 Fe1 1.8984(17) . ?
C2 N2 1.159(2) . ?
C3 Fe1 1.8844(19) . ?
C3 N3 1.151(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C4 N4 1.341(2) . ?
C5 C6 1.388(3) . ?
C5 C7 1.498(3) . ?
C6 H6 0.9500 . ?
C6 N5 1.346(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C12 N8 1.336(2) . ?
C13 C14 1.386(3) . ?
C13 C15 1.497(3) . ?
C14 H14 0.9500 . ?
C14 N9 1.340(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.397(3) . ?
C8 N6 1.340(3) . ?
C9 C10 1.377(4) . ?
C9 C11 1.511(3) . ?
C10 H10 0.9500 . ?
C10 N7 1.353(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C33 N13 1.339(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(4) . ?
C29 C28 1.499(4) . ?
C29 N13 1.358(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N10 1.492(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.505(4) . ?
C22 N10 1.501(4) . ?
C23 C24 1.383(4) . ?
C23 N12 1.350(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C27 N12 1.347(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.492(4) . ?
C16 N10 1.499(3) . ?
C17 C18 1.396(3) . ?
C17 N11 1.351(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 N11 1.341(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.384(3) . ?
C45 N16 1.343(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(3) . ?
C41 C40 1.499(4) . ?
C41 N16 1.343(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N15 1.483(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.499(3) . ?
C39 N15 1.488(3) . ?
C38 C37 1.381(3) . ?
C38 N14 1.337(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.365(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(4) . ?
C34 H34 0.9500 . ?
C34 N14 1.338(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.501(4) . ?
C46 N15 1.483(3) . ?
C47 N17 1.339(4) . ?
C47 C48 1.388(4) . ?
N17 C51 1.352(4) . ?
N17 Fe3 2.101(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.400(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.363(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.357(6) . ?
C48 H48 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O1 1.376(4) . ?
Cl1 O5 1.436(4) . ?
Cl1 O2 1.431(3) . ?
Cl1 O3 1.437(4) . ?
Cl1 O4 1.440(4) . ?
Cl2 O9 1.425(2) . ?
Cl2 O6 1.412(3) . ?
Cl2 O8 1.413(2) . ?
Cl2 O7 1.435(3) . ?
Cl3 O13 1.439(5) . ?
Cl3 O12 1.459(3) . ?
Cl3 O10 1.430(3) . ?
Cl3 O11 1.441(3) . ?
Cl1A O3A 1.416(5) . ?
Cl1A O4A 1.422(4) . ?
Cl1A O2A 1.445(4) . ?
Cl1A O5A 1.457(6) . ?
Fe1 N4 1.9779(15) . ?
Fe1 N8 1.9853(16) . ?
Fe1 N6 1.9703(16) . ?
Fe2 N1 1.9310(16) . ?
Fe2 N2 1.9168(16) 7_566 ?
Fe2 N13 1.9613(19) . ?
Fe2 N10 1.9831(18) . ?
Fe2 N12 1.9725(19) . ?
Fe2 N11 1.9615(17) . ?
Fe3 N3 2.0432(19) . ?
Fe3 N16 2.1049(17) . ?
Fe3 N15 2.183(2) . ?
Fe3 N14 2.0786(18) . ?
Fe3 O1 1.7914(18) . ?
N4 N5 1.359(2) . ?
N8 N9 1.359(2) . ?
N6 N7 1.358(2) . ?
O12A Cl3A 1.394(8) . ?
O10A Cl3A 1.441(8) . ?
Cl3A O13A 1.434(10) . ?
Cl3A O11A 1.408(8) . ?
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
C4 C5 C6 N5 -0.2(2) . . . . ?
C4 N4 N5 B1 177.24(18) . . . . ?
C4 N4 N5 C6 -1.1(2) . . . . ?
C5 C4 N4 Fe1 -171.19(14) . . . . ?
C5 C4 N4 N5 1.0(2) . . . . ?
C5 C6 N5 B1 -177.2(2) . . . . ?
C5 C6 N5 N4 0.8(2) . . . . ?
C7 C5 C6 N5 179.4(2) . . . . ?
C12 C13 C14 N9 0.0(2) . . . . ?
C12 N8 N9 B1 173.90(17) . . . . ?
C12 N8 N9 C14 0.4(2) . . . . ?
C13 C12 N8 Fe1 173.76(14) . . . . ?
C13 C12 N8 N9 -0.4(2) . . . . ?
C13 C14 N9 B1 -172.3(2) . . . . ?
C13 C14 N9 N8 -0.2(2) . . . . ?
C15 C13 C14 N9 179.4(2) . . . . ?
C8 C9 C10 N7 0.2(3) . . . . ?
C8 N6 N7 B1 -176.04(18) . . . . ?
C8 N6 N7 C10 0.2(2) . . . . ?
C9 C8 N6 Fe1 -176.62(16) . . . . ?
C9 C8 N6 N7 -0.1(2) . . . . ?
C9 C10 N7 B1 175.4(2) . . . . ?
C9 C10 N7 N6 -0.3(3) . . . . ?
C11 C9 C10 N7 179.3(3) . . . . ?
C33 C32 C31 C30 -0.1(4) . . . . ?
C32 C33 N13 C29 -0.6(3) . . . . ?
C32 C33 N13 Fe2 175.54(16) . . . . ?
C32 C31 C30 C29 -1.6(4) . . . . ?
C31 C30 C29 C28 -172.9(2) . . . . ?
C31 C30 C29 N13 2.2(4) . . . . ?
C30 C29 C28 N10 -160.4(2) . . . . ?
C30 C29 N13 C33 -1.1(3) . . . . ?
C30 C29 N13 Fe2 -177.81(17) . . . . ?
C29 C28 N10 C22 -148.61(19) . . . . ?
C29 C28 N10 C16 87.8(2) . . . . ?
C29 C28 N10 Fe2 -33.2(2) . . . . ?
C28 C29 N13 C33 174.33(18) . . . . ?
C28 C29 N13 Fe2 -2.4(2) . . . . ?
C22 C23 C24 C25 178.1(3) . . . . ?
C22 C23 N12 C27 -179.5(2) . . . . ?
C22 C23 N12 Fe2 0.8(3) . . . . ?
C23 C22 N10 C28 156.24(19) . . . . ?
C23 C22 N10 C16 -79.1(2) . . . . ?
C23 C22 N10 Fe2 40.1(2) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C23 N12 C27 -1.1(4) . . . . ?
C24 C23 N12 Fe2 179.2(3) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 N12 -0.6(4) . . . . ?
C26 C27 N12 C23 1.5(3) . . . . ?
C26 C27 N12 Fe2 -178.88(18) . . . . ?
C16 C17 C18 C19 176.2(3) . . . . ?
C16 C17 N11 C21 -176.2(2) . . . . ?
C16 C17 N11 Fe2 6.3(3) . . . . ?
C17 C16 N10 C28 -109.3(3) . . . . ?
C17 C16 N10 C22 125.8(3) . . . . ?
C17 C16 N10 Fe2 9.5(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C17 N11 C21 1.7(4) . . . . ?
C18 C17 N11 Fe2 -175.9(2) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 N11 -1.6(4) . . . . ?
C20 C21 N11 C17 -0.1(4) . . . . ?
C20 C21 N11 Fe2 177.1(2) . . . . ?
C45 C44 C43 C42 -0.1(4) . . . . ?
C44 C45 N16 C41 0.6(3) . . . . ?
C44 C45 N16 Fe3 178.85(17) . . . . ?
C44 C43 C42 C41 0.9(4) . . . . ?
C43 C42 C41 C40 175.4(2) . . . . ?
C43 C42 C41 N16 -1.1(4) . . . . ?
C42 C41 C40 N15 156.0(2) . . . . ?
C42 C41 N16 C45 0.3(3) . . . . ?
C42 C41 N16 Fe3 -178.08(18) . . . . ?
C41 C40 N15 C39 -85.4(2) . . . . ?
C41 C40 N15 C46 151.7(2) . . . . ?
C41 C40 N15 Fe3 34.3(2) . . . . ?
C40 C41 N16 C45 -176.3(2) . . . . ?
C40 C41 N16 Fe3 5.3(2) . . . . ?
C39 C38 C37 C36 -177.2(3) . . . . ?
C39 C38 N14 C34 178.1(2) . . . . ?
C39 C38 N14 Fe3 -13.8(2) . . . . ?
C38 C39 N15 C40 98.0(2) . . . . ?
C38 C39 N15 C46 -138.0(2) . . . . ?
C38 C39 N15 Fe3 -21.4(2) . . . . ?
C38 C37 C36 C35 -0.8(6) . . . . ?
C37 C38 N14 C34 0.8(3) . . . . ?
C37 C38 N14 Fe3 168.8(2) . . . . ?
C37 C36 C35 C34 0.7(6) . . . . ?
C36 C35 C34 N14 0.0(5) . . . . ?
C35 C34 N14 C38 -0.8(3) . . . . ?
C35 C34 N14 Fe3 -168.0(2) . . . . ?
C46 C47 N17 C51 176.5(2) . . . . ?
C46 C47 N17 Fe3 4.0(3) . . . . ?
C46 C47 C48 C49 -175.8(3) . . . . ?
C47 C46 N15 C40 -156.4(2) . . . . ?
C47 C46 N15 C39 78.8(3) . . . . ?
C47 C46 N15 Fe3 -38.5(3) . . . . ?
C47 N17 C51 C50 -0.3(4) . . . . ?
N17 C47 C48 C49 0.1(5) . . . . ?
N17 C51 C50 C49 -0.3(4) . . . . ?
N17 Fe3 O1 C52 -91.9(4) . . . . ?
C51 C50 C49 C48 0.7(5) . . . . ?
C50 C49 C48 C47 -0.6(5) . . . . ?
C48 C47 N17 C51 0.4(4) . . . . ?
C48 C47 N17 Fe3 -172.2(2) . . . . ?
Fe1 C2 N2 Fe2 28.7(10) . . . 7_566 ?
Fe1 N4 N5 B1 -9.3(2) . . . . ?
Fe1 N4 N5 C6 172.37(13) . . . . ?
Fe1 N8 N9 B1 -1.0(2) . . . . ?
Fe1 N8 N9 C14 -174.53(14) . . . . ?
Fe1 N6 N7 B1 1.1(2) . . . . ?
Fe1 N6 N7 C10 177.35(15) . . . . ?
Fe3 N17 C51 C50 171.64(18) . . . . ?
N2 C2 Fe1 C1 -122.8(7) . . . . ?
N2 C2 Fe1 C3 146.3(7) . . . . ?
N2 C2 Fe1 N4 54.2(7) . . . . ?
N2 C2 Fe1 N8 -34.9(7) . . . . ?
N3 Fe3 O1 C52 -0.3(4) . . . . ?
N4 C4 C5 C6 -0.5(2) . . . . ?
N4 C4 C5 C7 179.9(2) . . . . ?
N5 B1 N9 C14 114.6(2) . . . . ?
N5 B1 N9 N8 -57.1(2) . . . . ?
N5 B1 N7 C10 -119.6(2) . . . . ?
N5 B1 N7 N6 55.7(2) . . . . ?
N8 C12 C13 C14 0.3(2) . . . . ?
N8 C12 C13 C15 -179.2(2) . . . . ?
N9 B1 N5 C6 -118.1(2) . . . . ?
N9 B1 N5 N4 64.1(2) . . . . ?
N9 B1 N7 C10 127.1(2) . . . . ?
N9 B1 N7 N6 -57.7(2) . . . . ?
N6 C8 C9 C10 -0.1(3) . . . . ?
N6 C8 C9 C11 -179.2(3) . . . . ?
N7 B1 N5 C6 127.3(2) . . . . ?
N7 B1 N5 N4 -50.5(2) . . . . ?
N7 B1 N9 C14 -131.8(2) . . . . ?
N7 B1 N9 N8 56.6(2) . . . . ?
N13 C33 C32 C31 1.2(3) . . . . ?
N13 C29 C28 N10 24.3(3) . . . . ?
N10 C22 C23 C24 153.9(3) . . . . ?
N10 C22 C23 N12 -27.7(3) . . . . ?
N10 C16 C17 C18 171.7(3) . . . . ?
N10 C16 C17 N11 -10.5(4) . . . . ?
N12 C23 C24 C25 -0.2(5) . . . . ?
N11 C17 C18 C19 -1.5(5) . . . . ?
N16 C45 C44 C43 -0.7(4) . . . . ?
N16 C41 C40 N15 -27.5(3) . . . . ?
N16 Fe3 O1 C52 87.3(4) . . . . ?
N15 C39 C38 C37 -158.5(2) . . . . ?
N15 C39 C38 N14 24.2(3) . . . . ?
N15 C46 C47 N17 24.3(4) . . . . ?
N15 C46 C47 C48 -159.6(3) . . . . ?
N14 C38 C37 C36 0.0(4) . . . . ?
N14 Fe3 O1 C52 172.2(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.098 0.250 420 147 '8 CH3OH'
2 0.500 0.098 0.750 419 147 '8 CH3OH'
3 1.000 0.402 0.250 420 147 '8 CH3OH'
4 1.000 0.598 0.750 419 147 '8 CH3OH'
