# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150508b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126714'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-298K
_chemical_formula_moiety         
'C104 H110 B2 Fe6 N34 O2, 2(Cl0.926 O4), 4(Cl O4)'
_chemical_formula_sum            'C100 H106 B2 Cl5.84 Fe6 N38 O26'
_chemical_formula_weight         2819.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.421(5)
_cell_length_b                   22.267(4)
_cell_length_c                   24.753(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.334(4)
_cell_angle_gamma                90
_cell_volume                     13926(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4950
_cell_measurement_theta_min      2.1814
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5781
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12737
_reflns_number_total             21208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         21208
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.037
_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)+(0.1097P)²+14.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2104
_refine_special_details          SQUEEZE
_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
 Cl2-O8 = Cl2-O6 = Cl2-O7 = Cl2-O9 = Cl1-O2 = Cl1-O3 = Cl1-O5 = Cl1-O4 = Cl3-
 O10 = Cl3-O13 = Cl3-O11 = Cl3-O12
 1.44 with sigma of 0.01
 O6-O8 = O6-O7 = O6-O9 = O8-O7 = O8-O9 = O7-O9
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C39(H39A,H39B), C40(H40A,H40B), C46(H46A,H46B), C22(H22A,
 H22B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C4(H4), C6(H6), C12(H12), C10(H10), C27(H27), C33(H33),
 C45(H45), C34(H34), C51(H51), C18(H18), C21(H21), C26(H26), C50(H50), C30(H30),
  C37(H37), C20(H20), C35(H35), C48(H48), C32(H32), C19(H19), C31(H31),
 C49(H49), C42(H42), C36(H36), C24(H24), C44(H44), C43(H43), C25(H25)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25824(2) 0.36304(2) 0.57871(2) 0.03334(10) Uani 1 1 d . . . . .
Fe2 Fe 0.38475(2) 0.21159(2) 0.54741(2) 0.04272(12) Uani 1 1 d . . . . .
Fe3 Fe 0.34556(2) 0.54793(2) 0.51719(2) 0.04636(12) Uani 1 1 d . . . . .
Cl3 Cl 0.28981(4) 0.25453(5) 0.85993(4) 0.0676(5) Uani 0.926(5) 1 d D . . . .
Cl1 Cl 0.08679(5) 0.56680(6) 0.46425(7) 0.0958(4) Uani 1 1 d D . . . .
N8 N 0.23364(10) 0.28865(10) 0.61252(10) 0.0399(5) Uani 1 1 d . . . . .
N4 N 0.30556(10) 0.37829(11) 0.64704(10) 0.0423(5) Uani 1 1 d . . . . .
N1 N 0.17735(10) 0.33505(11) 0.48364(10) 0.0431(5) Uani 1 1 d . . . . .
N6 N 0.20366(10) 0.40837(11) 0.61339(11) 0.0456(6) Uani 1 1 d . . . . .
O1 O 0.40688(11) 0.50979(13) 0.51438(13) 0.0726(7) Uani 1 1 d . . . . .
N5 N 0.28833(11) 0.36525(12) 0.69526(10) 0.0487(6) Uani 1 1 d . . . . .
N2 N 0.34595(10) 0.28713(12) 0.54301(11) 0.0483(6) Uani 1 1 d . . . . .
N9 N 0.22207(11) 0.28805(12) 0.66445(11) 0.0501(6) Uani 1 1 d . . . . .
N16 N 0.34241(14) 0.56520(13) 0.60150(13) 0.0589(7) Uani 1 1 d . . . . .
N13 N 0.41123(10) 0.20883(13) 0.47260(12) 0.0515(6) Uani 1 1 d . . . . .
N7 N 0.19638(11) 0.39632(13) 0.66548(11) 0.0524(6) Uani 1 1 d . . . . .
N14 N 0.38086(11) 0.63417(12) 0.51785(13) 0.0536(7) Uani 1 1 d . . . . .
N10 N 0.43191(12) 0.13360(13) 0.55624(12) 0.0567(7) Uani 1 1 d . . . . .
N17 N 0.31367(14) 0.55215(13) 0.43435(13) 0.0594(7) Uani 1 1 d . . . . .
N12 N 0.37354(11) 0.18733(13) 0.62550(11) 0.0542(7) Uani 1 1 d . . . . .
N11 N 0.45547(11) 0.25131(14) 0.57740(13) 0.0581(7) Uani 1 1 d . . . . .
N3 N 0.29837(13) 0.47497(13) 0.52745(13) 0.0577(7) Uani 1 1 d . . . . .
N15 N 0.27494(11) 0.60661(13) 0.51679(13) 0.0580(7) Uani 1 1 d . . . . .
C2 C 0.31171(10) 0.31821(12) 0.55282(11) 0.0355(5) Uani 1 1 d . . . . .
C3 C 0.28213(11) 0.43253(13) 0.54671(12) 0.0401(6) Uani 1 1 d . . . . .
C14 C 0.22805(12) 0.23218(13) 0.59472(13) 0.0433(6) Uani 1 1 d . . . . .
H14 H 0.233156 0.219621 0.559842 0.052 Uiso 1 1 calc R U . . .
C1 C 0.21014(10) 0.34762(11) 0.51782(11) 0.0355(5) Uani 1 1 d . . . . .
C8 C 0.17226(13) 0.45458(15) 0.59767(15) 0.0526(8) Uani 1 1 d . . . . .
H8 H 0.169664 0.472042 0.563347 0.063 Uiso 1 1 calc R U . . .
C4 C 0.35618(13) 0.39379(14) 0.65743(14) 0.0507(7) Uani 1 1 d . . . . .
H4 H 0.377621 0.405418 0.631161 0.061 Uiso 1 1 calc R U . . .
C13 C 0.21347(15) 0.19449(16) 0.63576(16) 0.0591(9) Uani 1 1 d . . . . .
C38 C 0.34857(16) 0.68149(15) 0.51894(16) 0.0602(9) Uani 1 1 d . . . . .
C6 C 0.32849(16) 0.37208(17) 0.73503(14) 0.0603(9) Uani 1 1 d . . . . .
H6 H 0.326504 0.365478 0.771849 0.072 Uiso 1 1 calc R U . . .
C28 C 0.43160(15) 0.10722(17) 0.50134(16) 0.0608(9) Uani 1 1 d . . . . .
H28A H 0.400191 0.082725 0.493081 0.073 Uiso 1 1 calc R U . . .
H28B H 0.462387 0.081712 0.500164 0.073 Uiso 1 1 calc R U . . .
C12 C 0.21002(15) 0.23248(17) 0.67870(16) 0.0607(9) Uani 1 1 d . . . . .
H12 H 0.200716 0.221234 0.712561 0.073 Uiso 1 1 calc R U . . .
O5 O 0.12572(15) 0.52534(17) 0.4815(2) 0.1345(19) Uani 1 1 d D . . . .
C29 C 0.43225(13) 0.15640(19) 0.46007(15) 0.0603(9) Uani 1 1 d . . . . .
C10 C 0.15992(16) 0.4341(2) 0.68122(18) 0.0700(11) Uani 1 1 d . . . . .
H10 H 0.147406 0.433959 0.715135 0.084 Uiso 1 1 calc R U . . .
C5 C 0.37276(15) 0.39032(18) 0.71260(16) 0.0625(9) Uani 1 1 d . . . . .
C9 C 0.14391(16) 0.4730(2) 0.6397(2) 0.0730(11) Uani 1 1 d . . . . .
C27 C 0.35462(16) 0.2221(2) 0.66276(15) 0.0648(10) Uani 1 1 d . . . . .
H27 H 0.347577 0.262270 0.654562 0.078 Uiso 1 1 calc R U . . .
C39 C 0.29069(16) 0.66963(16) 0.5073(2) 0.0689(11) Uani 1 1 d . . . . .
H39A H 0.271891 0.695904 0.529795 0.083 Uiso 1 1 calc R U . . .
H39B H 0.279642 0.679848 0.469614 0.083 Uiso 1 1 calc R U . . .
C47 C 0.26304(18) 0.56817(18) 0.42498(19) 0.0718(11) Uani 1 1 d . . . . .
O10 O 0.31604(18) 0.31046(19) 0.8615(2) 0.1288(16) Uani 1 1 d D . . . .
C17 C 0.49704(14) 0.2135(2) 0.58737(17) 0.0682(11) Uani 1 1 d . . . . .
C41 C 0.2980(2) 0.59052(18) 0.61496(18) 0.0732(11) Uani 1 1 d . . . . .
C33 C 0.40597(15) 0.2528(2) 0.4355(2) 0.0724(11) Uani 1 1 d . . . . .
H33 H 0.391235 0.289218 0.444418 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3830(2) 0.55292(19) 0.63947(17) 0.0743(11) Uani 1 1 d . . . . .
H45 H 0.413521 0.535594 0.628867 0.089 Uiso 1 1 calc R U . . .
C40 C 0.25480(17) 0.5993(2) 0.5708(2) 0.0775(12) Uani 1 1 d . . . . .
H40A H 0.234658 0.634725 0.578477 0.093 Uiso 1 1 calc R U . . .
H40B H 0.231133 0.565060 0.569475 0.093 Uiso 1 1 calc R U . . .
C46 C 0.23635(16) 0.5860(2) 0.4731(2) 0.0796(13) Uani 1 1 d . . . . .
H46A H 0.211138 0.617864 0.463023 0.096 Uiso 1 1 calc R U . . .
H46B H 0.217104 0.551987 0.485532 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4047(2) 0.09384(19) 0.59267(19) 0.0804(13) Uani 1 1 d . . . . .
H22A H 0.429141 0.063257 0.607983 0.097 Uiso 1 1 calc R U . . .
H22B H 0.375178 0.073911 0.571865 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3852(2) 0.1294(2) 0.63730(18) 0.0788(13) Uani 1 1 d . . . . .
C34 C 0.43303(16) 0.6429(2) 0.5270(2) 0.0757(12) Uani 1 1 d . . . . .
H34 H 0.455501 0.609952 0.527192 0.091 Uiso 1 1 calc R U . . .
C51 C 0.3392(2) 0.53288(18) 0.39366(18) 0.0785(13) Uani 1 1 d . . . . .
H51 H 0.374609 0.521974 0.400690 0.094 Uiso 1 1 calc R U . . .
C18 C 0.54712(17) 0.2364(3) 0.6037(2) 0.0998(17) Uani 1 1 d . . . . .
H18 H 0.575983 0.210592 0.608935 0.120 Uiso 1 1 calc R U . . .
C21 C 0.46350(16) 0.3106(2) 0.58550(18) 0.0718(11) Uani 1 1 d . . . . .
H21 H 0.434866 0.336458 0.578467 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3453(2) 0.2009(3) 0.71220(19) 0.0971(17) Uani 1 1 d . . . . .
H26 H 0.331766 0.226039 0.737300 0.117 Uiso 1 1 calc R U . . .
O4 O 0.03916(17) 0.5355(2) 0.4469(4) 0.189(3) Uani 1 1 d D . . . .
C16 C 0.48644(17) 0.1487(2) 0.5805(2) 0.0854(15) Uani 1 1 d . . . . .
H16A H 0.492760 0.129463 0.615813 0.103 Uiso 1 1 calc R U . . .
H16B H 0.511427 0.132007 0.557683 0.103 Uiso 1 1 calc R U . . .
C50 C 0.3145(3) 0.5286(2) 0.3410(2) 0.103(2) Uani 1 1 d . . . . .
H50 H 0.332835 0.515171 0.312825 0.123 Uiso 1 1 calc R U . . .
O13 O 0.2660(3) 0.2417(4) 0.80855(19) 0.201(3) Uani 1 1 d D . . . .
C30 C 0.44918(18) 0.1464(3) 0.4097(2) 0.0877(15) Uani 1 1 d . . . . .
H30 H 0.463806 0.109706 0.401322 0.105 Uiso 1 1 calc R U . . .
C37 C 0.3695(2) 0.73769(19) 0.5289(2) 0.0939(16) Uani 1 1 d . . . . .
H37 H 0.346995 0.770437 0.530473 0.113 Uiso 1 1 calc R U . . .
C20 C 0.51171(19) 0.3343(3) 0.6036(2) 0.0980(17) Uani 1 1 d . . . . .
H20 H 0.515917 0.375273 0.610025 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2037(3) 0.12773(19) 0.6311(2) 0.0997(17) Uani 1 1 d . . . . .
H15A H 0.170048 0.118448 0.643343 0.150 Uiso 1 1 calc R U . . .
H15B H 0.231161 0.106694 0.653139 0.150 Uiso 1 1 calc R U . . .
H15C H 0.203524 0.115601 0.593873 0.150 Uiso 1 1 calc R U . . .
B1 B 0.23023(17) 0.34762(19) 0.69678(16) 0.0538(9) Uani 1 1 d . . . . .
H1 H 0.221383 0.343275 0.734129 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4543(2) 0.6982(3) 0.5361(3) 0.109(2) Uani 1 1 d . . . . .
H35 H 0.490771 0.702998 0.542127 0.131 Uiso 1 1 calc R U . . .
C48 C 0.2362(3) 0.5644(3) 0.3731(3) 0.1030(18) Uani 1 1 d . . . . .
H48 H 0.200727 0.575298 0.366950 0.124 Uiso 1 1 calc R U . . .
O11 O 0.2479(3) 0.2553(3) 0.8916(3) 0.185(3) Uani 1 1 d D . . . .
C32 C 0.4217(2) 0.2455(3) 0.3848(2) 0.0990(18) Uani 1 1 d . . . . .
H32 H 0.417433 0.276397 0.359424 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5541(2) 0.2952(3) 0.6119(3) 0.115(2) Uani 1 1 d . . . . .
H19 H 0.587681 0.310016 0.623293 0.138 Uiso 1 1 calc R U . . .
C7 C 0.42695(19) 0.4049(3) 0.7407(2) 0.0987(17) Uani 1 1 d . . . . .
H7A H 0.436203 0.376353 0.769217 0.148 Uiso 1 1 calc R U . . .
H7B H 0.426680 0.444579 0.755897 0.148 Uiso 1 1 calc R U . . .
H7C H 0.452450 0.403143 0.714886 0.148 Uiso 1 1 calc R U . . .
C31 C 0.4438(2) 0.1924(3) 0.3720(2) 0.1017(18) Uani 1 1 d . . . . .
H31 H 0.455193 0.187083 0.337871 0.122 Uiso 1 1 calc R U . . .
C49 C 0.2620(4) 0.5448(3) 0.3317(3) 0.118(3) Uani 1 1 d . . . . .
H49 H 0.244371 0.542280 0.296803 0.142 Uiso 1 1 calc R U . . .
C42 C 0.2935(3) 0.6038(3) 0.6686(3) 0.125(3) Uani 1 1 d . . . . .
H42 H 0.262944 0.621673 0.678611 0.150 Uiso 1 1 calc R U . . .
C36 C 0.4222(3) 0.7459(3) 0.5364(3) 0.122(2) Uani 1 1 d . . . . .
H36 H 0.436196 0.784329 0.541774 0.147 Uiso 1 1 calc R U . . .
C24 C 0.3768(3) 0.1055(3) 0.6863(2) 0.118(2) Uani 1 1 d . . . . .
H24 H 0.384771 0.065480 0.694130 0.141 Uiso 1 1 calc R U . . .
C44 C 0.3806(3) 0.5651(3) 0.6926(2) 0.113(2) Uani 1 1 d . . . . .
H44 H 0.409159 0.556603 0.718268 0.136 Uiso 1 1 calc R U . . .
C11 C 0.1038(2) 0.5233(3) 0.6382(3) 0.115(2) Uani 1 1 d . . . . .
H11A H 0.075460 0.511846 0.658708 0.173 Uiso 1 1 calc R U . . .
H11B H 0.089919 0.531158 0.601258 0.173 Uiso 1 1 calc R U . . .
H11C H 0.120554 0.558912 0.653820 0.173 Uiso 1 1 calc R U . . .
C43 C 0.3357(4) 0.5899(4) 0.7079(2) 0.135(3) Uani 1 1 d . . . . .
H43 H 0.332982 0.597644 0.744423 0.161 Uiso 1 1 calc R U . . .
C25 C 0.3562(3) 0.1420(3) 0.7245(2) 0.124(2) Uani 1 1 d . . . . .
H25 H 0.349812 0.126509 0.758099 0.148 Uiso 1 1 calc R U . . .
O2 O 0.1036(3) 0.6020(3) 0.4233(3) 0.195(3) Uani 1 1 d D . . . .
O12 O 0.3217(2) 0.2106(3) 0.8805(5) 0.287(6) Uani 1 1 d D . . . .
C52 C 0.4302(3) 0.4546(3) 0.5164(3) 0.125(2) Uani 1 1 d . . . . .
H52A H 0.457072 0.453659 0.492043 0.188 Uiso 1 1 calc R U . . .
H52B H 0.404031 0.424520 0.505857 0.188 Uiso 1 1 calc R U . . .
H52C H 0.445960 0.446768 0.552784 0.188 Uiso 1 1 calc R U . . .
O3 O 0.0771(4) 0.6093(3) 0.5026(3) 0.254(4) Uani 1 1 d D . . . .
Cl2 Cl 0.46118(8) 0.44511(17) 0.35171(9) 0.1786(13) Uani 1 1 d D . . . .
O7 O 0.4115(2) 0.4372(5) 0.3242(3) 0.257(5) Uani 1 1 d D . . . .
O6 O 0.4691(4) 0.5007(4) 0.3801(4) 0.335(7) Uani 1 1 d D . . . .
O8 O 0.4928(4) 0.4481(6) 0.3068(4) 0.348(7) Uani 1 1 d D U . . .
O9 O 0.4706(5) 0.3969(4) 0.3843(5) 0.381(8) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N8 1.988(2) . ?
Fe1 N4 1.994(2) . ?
Fe1 N6 1.986(3) . ?
Fe1 C2 1.856(3) . ?
Fe1 C3 1.870(3) . ?
Fe1 C1 1.865(3) . ?
Fe2 N1 1.973(2) 7_556 ?
Fe2 N2 1.947(3) . ?
Fe2 N13 2.040(3) . ?
Fe2 N10 2.108(3) . ?
Fe2 N12 2.057(3) . ?
Fe2 N11 2.067(3) . ?
Fe3 O1 1.783(3) . ?
Fe3 N16 2.132(3) . ?
Fe3 N14 2.119(3) . ?
Fe3 N17 2.122(3) . ?
Fe3 N3 2.052(3) . ?
Fe3 N15 2.220(3) . ?
Cl3 O10 1.411(4) . ?
Cl3 O13 1.376(5) . ?
Cl3 O11 1.390(5) . ?
Cl3 O12 1.335(5) . ?
Cl1 O5 1.386(4) . ?
Cl1 O4 1.422(5) . ?
Cl1 O2 1.386(5) . ?
Cl1 O3 1.381(6) . ?
N8 N9 1.350(4) . ?
N8 C14 1.335(4) . ?
N4 N5 1.348(4) . ?
N4 C4 1.330(4) . ?
N1 C1 1.155(4) . ?
N6 N7 1.350(4) . ?
N6 C8 1.334(4) . ?
O1 C52 1.363(5) . ?
N5 C6 1.346(4) . ?
N5 B1 1.533(5) . ?
N2 C2 1.158(4) . ?
N9 C12 1.331(4) . ?
N9 B1 1.551(5) . ?
N16 C41 1.337(5) . ?
N16 C45 1.345(5) . ?
N13 C29 1.335(5) . ?
N13 C33 1.339(5) . ?
N7 C10 1.341(4) . ?
N7 B1 1.539(5) . ?
N14 C38 1.338(5) . ?
N14 C34 1.335(5) . ?
N10 C28 1.480(5) . ?
N10 C22 1.487(6) . ?
N10 C16 1.487(5) . ?
N17 C47 1.331(5) . ?
N17 C51 1.328(6) . ?
N12 C27 1.334(5) . ?
N12 C23 1.349(5) . ?
N11 C17 1.352(4) . ?
N11 C21 1.347(5) . ?
N3 C3 1.155(4) . ?
N15 C39 1.485(5) . ?
N15 C40 1.492(5) . ?
N15 C46 1.451(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.399(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C13 C12 1.369(6) . ?
C13 C15 1.510(5) . ?
C38 C39 1.491(5) . ?
C38 C37 1.371(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.499(6) . ?
C12 H12 0.9300 . ?
C29 C30 1.382(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.371(6) . ?
C5 C7 1.509(5) . ?
C9 C11 1.512(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.356(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C47 C46 1.489(7) . ?
C47 C48 1.389(7) . ?
C17 C18 1.390(6) . ?
C17 C16 1.474(6) . ?
C41 C40 1.474(7) . ?
C41 C42 1.378(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.351(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(6) . ?
C23 C24 1.362(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.352(7) . ?
C51 H51 0.9300 . ?
C51 C50 1.386(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.333(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.364(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.368(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C49 1.377(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.344(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 H1 0.9800 . ?
C35 H35 0.9300 . ?
C35 C36 1.341(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.349(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.360(9) . ?
C19 H19 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.401(10) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.393(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.359(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C43 H43 0.9300 . ?
C25 H25 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
Cl2 O7 1.379(5) . ?
Cl2 O6 1.427(7) . ?
Cl2 O8 1.445(7) . ?
Cl2 O9 1.348(7) . ?

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
N8 Fe1 N4 88.46(10) . . ?
N6 Fe1 N8 88.52(11) . . ?
N6 Fe1 N4 86.07(11) . . ?
C2 Fe1 N8 88.49(11) . . ?
C2 Fe1 N4 89.33(11) . . ?
C2 Fe1 N6 174.58(12) . . ?
C2 Fe1 C3 90.82(12) . . ?
C2 Fe1 C1 93.54(11) . . ?
C3 Fe1 N8 179.30(12) . . ?
C3 Fe1 N4 91.41(11) . . ?
C3 Fe1 N6 92.16(12) . . ?
C1 Fe1 N8 88.76(11) . . ?
C1 Fe1 N4 175.95(11) . . ?
C1 Fe1 N6 90.91(11) . . ?
C1 Fe1 C3 91.41(12) . . ?
N1 Fe2 N13 87.74(11) 7_556 . ?
N1 Fe2 N10 91.62(11) 7_556 . ?
N1 Fe2 N12 92.30(12) 7_556 . ?
N1 Fe2 N11 172.76(11) 7_556 . ?
N2 Fe2 N1 93.12(10) . 7_556 ?
N2 Fe2 N13 101.02(12) . . ?
N2 Fe2 N10 175.17(11) . . ?
N2 Fe2 N12 99.07(12) . . ?
N2 Fe2 N11 93.76(11) . . ?
N13 Fe2 N10 80.12(12) . . ?
N13 Fe2 N12 159.88(11) . . ?
N13 Fe2 N11 88.73(12) . . ?
N12 Fe2 N10 79.77(12) . . ?
N12 Fe2 N11 88.85(13) . . ?
N11 Fe2 N10 81.55(12) . . ?
O1 Fe3 N16 104.56(14) . . ?
O1 Fe3 N14 93.48(13) . . ?
O1 Fe3 N17 103.05(14) . . ?
O1 Fe3 N3 98.81(13) . . ?
O1 Fe3 N15 172.02(12) . . ?
N16 Fe3 N15 77.32(13) . . ?
N14 Fe3 N16 83.72(12) . . ?
N14 Fe3 N17 94.80(11) . . ?
N14 Fe3 N15 78.94(11) . . ?
N17 Fe3 N16 152.39(13) . . ?
N17 Fe3 N15 75.35(13) . . ?
N3 Fe3 N16 86.33(12) . . ?
N3 Fe3 N14 165.81(12) . . ?
N3 Fe3 N17 89.34(12) . . ?
N3 Fe3 N15 89.02(12) . . ?
O13 Cl3 O10 111.5(4) . . ?
O13 Cl3 O11 103.8(4) . . ?
O11 Cl3 O10 111.2(3) . . ?
O12 Cl3 O10 111.7(4) . . ?
O12 Cl3 O13 112.8(6) . . ?
O12 Cl3 O11 105.3(6) . . ?
O5 Cl1 O4 108.7(3) . . ?
O2 Cl1 O5 109.6(4) . . ?
O2 Cl1 O4 112.1(5) . . ?
O3 Cl1 O5 114.9(5) . . ?
O3 Cl1 O4 109.4(5) . . ?
O3 Cl1 O2 102.1(5) . . ?
N9 N8 Fe1 121.40(18) . . ?
C14 N8 Fe1 132.3(2) . . ?
C14 N8 N9 106.2(2) . . ?
N5 N4 Fe1 119.34(19) . . ?
C4 N4 Fe1 133.5(2) . . ?
C4 N4 N5 106.7(3) . . ?
C1 N1 Fe2 153.5(2) . 7_556 ?
N7 N6 Fe1 119.2(2) . . ?
C8 N6 Fe1 133.6(2) . . ?
C8 N6 N7 106.9(3) . . ?
C52 O1 Fe3 143.8(4) . . ?
N4 N5 B1 119.0(2) . . ?
C6 N5 N4 109.2(3) . . ?
C6 N5 B1 131.8(3) . . ?
C2 N2 Fe2 153.1(3) . . ?
N8 N9 B1 116.9(3) . . ?
C12 N9 N8 110.0(3) . . ?
C12 N9 B1 132.8(3) . . ?
C41 N16 Fe3 116.4(3) . . ?
C41 N16 C45 121.0(4) . . ?
C45 N16 Fe3 122.6(3) . . ?
C29 N13 Fe2 114.7(3) . . ?
C29 N13 C33 119.5(4) . . ?
C33 N13 Fe2 125.6(3) . . ?
N6 N7 B1 119.5(3) . . ?
C10 N7 N6 108.9(3) . . ?
C10 N7 B1 131.4(3) . . ?
C38 N14 Fe3 117.0(2) . . ?
C34 N14 Fe3 123.1(3) . . ?
C34 N14 C38 118.8(3) . . ?
C28 N10 Fe2 106.7(2) . . ?
C28 N10 C22 111.4(3) . . ?
C28 N10 C16 111.8(3) . . ?
C22 N10 Fe2 104.8(2) . . ?
C22 N10 C16 111.3(4) . . ?
C16 N10 Fe2 110.5(2) . . ?
C47 N17 Fe3 116.1(3) . . ?
C51 N17 Fe3 123.5(3) . . ?
C51 N17 C47 119.9(4) . . ?
C27 N12 Fe2 126.5(3) . . ?
C27 N12 C23 119.5(4) . . ?
C23 N12 Fe2 113.9(3) . . ?
C17 N11 Fe2 115.5(3) . . ?
C21 N11 Fe2 125.8(2) . . ?
C21 N11 C17 118.7(3) . . ?
C3 N3 Fe3 159.9(3) . . ?
C39 N15 Fe3 108.9(2) . . ?
C39 N15 C40 111.7(3) . . ?
C40 N15 Fe3 106.8(2) . . ?
C46 N15 Fe3 107.3(3) . . ?
C46 N15 C39 110.6(3) . . ?
C46 N15 C40 111.2(3) . . ?
N2 C2 Fe1 171.5(3) . . ?
N3 C3 Fe1 178.0(3) . . ?
N8 C14 H14 124.7 . . ?
N8 C14 C13 110.6(3) . . ?
C13 C14 H14 124.7 . . ?
N1 C1 Fe1 173.1(3) . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C9 110.6(4) . . ?
C9 C8 H8 124.7 . . ?
N4 C4 H4 124.5 . . ?
N4 C4 C5 111.0(3) . . ?
C5 C4 H4 124.5 . . ?
C14 C13 C15 126.2(4) . . ?
C12 C13 C14 103.8(3) . . ?
C12 C13 C15 130.1(4) . . ?
N14 C38 C39 116.8(3) . . ?
N14 C38 C37 119.7(4) . . ?
C37 C38 C39 123.4(4) . . ?
N5 C6 H6 125.4 . . ?
N5 C6 C5 109.1(3) . . ?
C5 C6 H6 125.4 . . ?
N10 C28 H28A 109.7 . . ?
N10 C28 H28B 109.7 . . ?
N10 C28 C29 109.7(3) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
N9 C12 C13 109.4(3) . . ?
N9 C12 H12 125.3 . . ?
C13 C12 H12 125.3 . . ?
N13 C29 C28 116.5(3) . . ?
N13 C29 C30 121.6(4) . . ?
C30 C29 C28 121.7(4) . . ?
N7 C10 H10 125.2 . . ?
N7 C10 C9 109.7(4) . . ?
C9 C10 H10 125.2 . . ?
C4 C5 C7 127.2(4) . . ?
C6 C5 C4 104.0(3) . . ?
C6 C5 C7 128.8(4) . . ?
C8 C9 C11 127.2(5) . . ?
C10 C9 C8 103.8(3) . . ?
C10 C9 C11 129.0(4) . . ?
N12 C27 H27 118.9 . . ?
N12 C27 C26 122.3(4) . . ?
C26 C27 H27 118.9 . . ?
N15 C39 C38 114.5(3) . . ?
N15 C39 H39A 108.6 . . ?
N15 C39 H39B 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N17 C47 C46 116.7(4) . . ?
N17 C47 C48 120.8(5) . . ?
C48 C47 C46 122.4(5) . . ?
N11 C17 C18 119.8(4) . . ?
N11 C17 C16 117.3(3) . . ?
C18 C17 C16 122.9(4) . . ?
N16 C41 C40 116.8(4) . . ?
N16 C41 C42 119.5(5) . . ?
C42 C41 C40 123.6(5) . . ?
N13 C33 H33 119.2 . . ?
N13 C33 C32 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
N16 C45 H45 119.1 . . ?
N16 C45 C44 121.7(5) . . ?
C44 C45 H45 119.1 . . ?
N15 C40 H40A 109.2 . . ?
N15 C40 H40B 109.2 . . ?
C41 C40 N15 112.2(3) . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
N15 C46 C47 110.5(3) . . ?
N15 C46 H46A 109.6 . . ?
N15 C46 H46B 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
N10 C22 H22A 109.6 . . ?
N10 C22 H22B 109.6 . . ?
N10 C22 C23 110.4(4) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
N12 C23 C22 115.5(4) . . ?
N12 C23 C24 120.9(4) . . ?
C24 C23 C22 123.5(4) . . ?
N14 C34 H34 118.9 . . ?
N14 C34 C35 122.1(5) . . ?
C35 C34 H34 118.9 . . ?
N17 C51 H51 119.1 . . ?
N17 C51 C50 121.8(6) . . ?
C50 C51 H51 119.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
N11 C21 H21 118.5 . . ?
N11 C21 C20 123.0(4) . . ?
C20 C21 H21 118.5 . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
N10 C16 H16A 108.6 . . ?
N10 C16 H16B 108.6 . . ?
C17 C16 N10 114.7(3) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C51 C50 H50 121.0 . . ?
C49 C50 C51 118.0(6) . . ?
C49 C50 H50 121.0 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(5) . . ?
C31 C30 H30 120.9 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37 119.7 . . ?
C21 C20 H20 121.3 . . ?
C21 C20 C19 117.5(5) . . ?
C19 C20 H20 121.3 . . ?
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 . . ?
N5 B1 N9 106.3(3) . . ?
N5 B1 N7 107.1(3) . . ?
N5 B1 H1 111.8 . . ?
N9 B1 H1 111.8 . . ?
N7 B1 N9 107.9(3) . . ?
N7 B1 H1 111.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(6) . . ?
C49 C48 H48 120.3 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.1(5) . . ?
C31 C32 H32 120.4 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
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 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(6) . . ?
C43 C42 H42 120.5 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.9(6) . . ?
C43 C44 H44 120.6 . . ?
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 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 Cl2 O6 115.1(6) . . ?
O7 Cl2 O8 100.6(5) . . ?
O6 Cl2 O8 106.2(7) . . ?
O9 Cl2 O7 106.7(7) . . ?
O9 Cl2 O6 112.9(7) . . ?
O9 Cl2 O8 114.9(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
Fe1 N8 N9 C12 -175.8(2) . . . . ?
Fe1 N8 N9 B1 -1.5(4) . . . . ?
Fe1 N8 C14 C13 174.9(2) . . . . ?
Fe1 N4 N5 C6 172.6(2) . . . . ?
Fe1 N4 N5 B1 -8.7(4) . . . . ?
Fe1 N4 C4 C5 -171.2(2) . . . . ?
Fe1 N6 N7 C10 176.7(3) . . . . ?
Fe1 N6 N7 B1 -0.3(4) . . . . ?
Fe1 N6 C8 C9 -174.7(3) . . . . ?
Fe2 N13 C29 C28 2.1(4) . . . . ?
Fe2 N13 C29 C30 176.3(3) . . . . ?
Fe2 N13 C33 C32 -175.4(3) . . . . ?
Fe2 N10 C28 C29 37.0(3) . . . . ?
Fe2 N10 C22 C23 -41.0(4) . . . . ?
Fe2 N10 C16 C17 -6.2(5) . . . . ?
Fe2 N12 C27 C26 175.5(4) . . . . ?
Fe2 N12 C23 C22 1.0(5) . . . . ?
Fe2 N12 C23 C24 -176.1(5) . . . . ?
Fe2 N11 C17 C18 175.2(4) . . . . ?
Fe2 N11 C17 C16 -5.3(5) . . . . ?
Fe2 N11 C21 C20 -177.5(4) . . . . ?
Fe3 N16 C41 C40 4.5(5) . . . . ?
Fe3 N16 C41 C42 -179.0(4) . . . . ?
Fe3 N16 C45 C44 178.9(4) . . . . ?
Fe3 N14 C38 C39 -13.2(5) . . . . ?
Fe3 N14 C38 C37 168.7(4) . . . . ?
Fe3 N14 C34 C35 -168.9(4) . . . . ?
Fe3 N17 C47 C46 4.9(5) . . . . ?
Fe3 N17 C47 C48 -171.1(3) . . . . ?
Fe3 N17 C51 C50 170.9(3) . . . . ?
Fe3 N15 C39 C38 -19.6(4) . . . . ?
Fe3 N15 C40 C41 34.9(4) . . . . ?
Fe3 N15 C46 C47 -38.8(4) . . . . ?
N8 N9 C12 C13 0.1(4) . . . . ?
N8 N9 B1 N5 -57.1(4) . . . . ?
N8 N9 B1 N7 57.5(4) . . . . ?
N8 C14 C13 C12 0.9(4) . . . . ?
N8 C14 C13 C15 -179.8(4) . . . . ?
N4 N5 C6 C5 0.4(4) . . . . ?
N4 N5 B1 N9 63.8(4) . . . . ?
N4 N5 B1 N7 -51.3(4) . . . . ?
N4 C4 C5 C6 -0.5(4) . . . . ?
N4 C4 C5 C7 -179.2(4) . . . . ?
N6 N7 C10 C9 -1.9(5) . . . . ?
N6 N7 B1 N5 57.0(4) . . . . ?
N6 N7 B1 N9 -57.1(4) . . . . ?
N6 C8 C9 C10 -0.9(5) . . . . ?
N6 C8 C9 C11 -179.3(5) . . . . ?
N5 N4 C4 C5 0.7(4) . . . . ?
N5 C6 C5 C4 0.0(4) . . . . ?
N5 C6 C5 C7 178.7(4) . . . . ?
N9 N8 C14 C13 -0.9(3) . . . . ?
N16 Fe3 O1 C52 88.7(7) . . . . ?
N16 C41 C40 N15 -27.8(5) . . . . ?
N16 C41 C42 C43 -0.5(9) . . . . ?
N16 C45 C44 C43 0.6(9) . . . . ?
N13 C29 C30 C31 -0.1(6) . . . . ?
N13 C33 C32 C31 -0.7(7) . . . . ?
N7 N6 C8 C9 -0.2(4) . . . . ?
N7 C10 C9 C8 1.7(5) . . . . ?
N7 C10 C9 C11 -180.0(5) . . . . ?
N14 Fe3 O1 C52 173.1(7) . . . . ?
N14 C38 C39 N15 22.5(5) . . . . ?
N14 C38 C37 C36 1.4(8) . . . . ?
N14 C34 C35 C36 0.5(10) . . . . ?
N10 C28 C29 N13 -27.3(4) . . . . ?
N10 C28 C29 C30 158.5(3) . . . . ?
N10 C22 C23 N12 28.1(6) . . . . ?
N10 C22 C23 C24 -154.9(6) . . . . ?
N17 Fe3 O1 C52 -91.2(7) . . . . ?
N17 C47 C46 N15 24.2(5) . . . . ?
N17 C47 C48 C49 -0.7(8) . . . . ?
N17 C51 C50 C49 -0.2(7) . . . . ?
N12 C27 C26 C25 0.7(9) . . . . ?
N12 C23 C24 C25 -0.3(10) . . . . ?
N11 C17 C18 C19 2.9(9) . . . . ?
N11 C17 C16 N10 7.7(6) . . . . ?
N11 C21 C20 C19 2.3(9) . . . . ?
N3 Fe3 O1 C52 0.2(7) . . . . ?
C14 N8 N9 C12 0.5(4) . . . . ?
C14 N8 N9 B1 174.8(3) . . . . ?
C14 C13 C12 N9 -0.5(4) . . . . ?
C8 N6 N7 C10 1.3(4) . . . . ?
C8 N6 N7 B1 -175.8(3) . . . . ?
C4 N4 N5 C6 -0.7(3) . . . . ?
C4 N4 N5 B1 178.0(3) . . . . ?
C38 N14 C34 C35 -1.6(7) . . . . ?
C38 C37 C36 C35 -2.5(11) . . . . ?
C6 N5 B1 N9 -117.8(4) . . . . ?
C6 N5 B1 N7 127.0(4) . . . . ?
C28 N10 C22 C23 -156.0(4) . . . . ?
C28 N10 C16 C17 112.4(4) . . . . ?
C28 C29 C30 C31 173.8(4) . . . . ?
C12 N9 B1 N5 115.6(4) . . . . ?
C12 N9 B1 N7 -129.8(4) . . . . ?
C29 N13 C33 C32 -0.1(6) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C10 N7 B1 N5 -119.3(4) . . . . ?
C10 N7 B1 N9 126.7(4) . . . . ?
C27 N12 C23 C22 178.5(4) . . . . ?
C27 N12 C23 C24 1.4(8) . . . . ?
C27 C26 C25 C24 0.5(11) . . . . ?
C39 N15 C40 C41 -84.1(4) . . . . ?
C39 N15 C46 C47 80.0(4) . . . . ?
C39 C38 C37 C36 -176.6(6) . . . . ?
C47 N17 C51 C50 -0.3(6) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C17 N11 C21 C20 -0.3(7) . . . . ?
C17 C18 C19 C20 -0.9(11) . . . . ?
C41 N16 C45 C44 0.5(7) . . . . ?
C41 C42 C43 C44 1.6(11) . . . . ?
C33 N13 C29 C28 -173.7(3) . . . . ?
C33 N13 C29 C30 0.5(5) . . . . ?
C33 C32 C31 C30 1.1(8) . . . . ?
C45 N16 C41 C40 -177.0(4) . . . . ?
C45 N16 C41 C42 -0.5(6) . . . . ?
C45 C44 C43 C42 -1.6(11) . . . . ?
C40 N15 C39 C38 98.2(4) . . . . ?
C40 N15 C46 C47 -155.3(3) . . . . ?
C40 C41 C42 C43 175.7(6) . . . . ?
C46 N15 C39 C38 -137.3(4) . . . . ?
C46 N15 C40 C41 151.7(4) . . . . ?
C46 C47 C48 C49 -176.4(5) . . . . ?
C22 N10 C28 C29 150.9(3) . . . . ?
C22 N10 C16 C17 -122.3(4) . . . . ?
C22 C23 C24 C25 -177.1(6) . . . . ?
C23 N12 C27 C26 -1.6(7) . . . . ?
C23 C24 C25 C26 -0.7(11) . . . . ?
C34 N14 C38 C39 178.7(4) . . . . ?
C34 N14 C38 C37 0.6(6) . . . . ?
C34 C35 C36 C37 1.5(11) . . . . ?
C51 N17 C47 C46 176.7(4) . . . . ?
C51 N17 C47 C48 0.7(6) . . . . ?
C51 C50 C49 C48 0.2(8) . . . . ?
C18 C17 C16 N10 -172.7(5) . . . . ?
C21 N11 C17 C18 -2.4(6) . . . . ?
C21 N11 C17 C16 177.2(4) . . . . ?
C21 C20 C19 C18 -1.6(10) . . . . ?
C16 N10 C28 C29 -83.8(4) . . . . ?
C16 N10 C22 C23 78.5(4) . . . . ?
C16 C17 C18 C19 -176.6(6) . . . . ?
C37 C38 C39 N15 -159.5(4) . . . . ?
C15 C13 C12 N9 -179.8(5) . . . . ?
B1 N5 C6 C5 -178.1(3) . . . . ?
B1 N9 C12 C13 -173.1(4) . . . . ?
B1 N7 C10 C9 174.7(4) . . . . ?
C48 C47 C46 N15 -159.9(4) . . . . ?
C42 C41 C40 N15 156.0(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.105 0.250 496 142 '8 CH3OH'
2 0.500 -0.105 0.750 497 142 '8 CH3OH'
3 0.723 0.054 0.746 12 0 ' '
4 0.277 0.054 0.754 11 0 ' '
5 0.280 0.055 0.571 9 0 ' '
6 0.720 0.055 0.929 9 0 ' '
7 1.000 0.395 0.750 497 142 '8 CH3OH'
8 1.000 0.605 0.250 496 142 '8 CH3OH'
9 0.777 0.445 0.254 11 0 ' '
10 0.223 0.445 0.246 12 0 ' '
11 0.780 0.444 0.071 9 0 ' '
12 0.220 0.444 0.429 9 0 ' '
13 0.223 0.554 0.746 12 0 ' '
14 0.777 0.554 0.754 11 0 ' '
15 0.780 0.555 0.571 9 0 ' '
16 0.220 0.555 0.929 9 0 ' '
17 0.277 0.945 0.254 11 0 ' '
18 0.723 0.945 0.246 12 0 ' '
19 0.280 0.944 0.071 9 0 ' '
20 0.720 0.944 0.429 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181116d-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2126716'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-150K
_chemical_formula_moiety         
'C104 H110 B2 Fe6 N34 O2, 4(Cl O4), 2(Cl0.579 O2.159), 2(Cl0.421 O1.841)'
_chemical_formula_sum            'C104 H110 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2821.67
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.019(3)
_cell_length_b                   22.076(3)
_cell_length_c                   24.338(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.654(2)
_cell_angle_gamma                90
_cell_volume                     13352(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         1.439
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11145
_reflns_number_total             15884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         15884
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.021
_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)+(0.0897P)²+19.5719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          ?
_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-O2
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(O5A)=Sof(O3)=Sof(O2A)=Sof(O4A)=1-FVAR(1)
 Sof(Cl1)=Sof(O2)=Sof(O4)=Sof(O5)=Sof(O3A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 B028(H028)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C39(H39A,H39B), C40(H40A,H40B), C22(H22A,H22B), C46(H46A,
 H46B), C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C10(H10), C6(H6), C8(H8), C33(H33), C12(H12), C27(H27),
 C45(H45), C21(H21), C34(H34), C42(H42), C32(H32), C18(H18), C20(H20), C44(H44),
  C26(H26), C30(H30), C51(H51), C35(H35), C37(H37), C43(H43), C19(H19),
 C31(H31), C24(H24), C50(H50), C36(H36), C48(H48), C25(H25), C49(H49)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74331(2) 0.36302(2) 0.42012(2) 0.02094(11) Uani 1 1 d . . . . .
Fe2 Fe 0.61080(2) 0.21069(2) 0.44915(2) 0.02781(12) Uani 1 1 d . . . . .
Fe3 Fe 0.65577(2) 0.54855(2) 0.48613(2) 0.03410(13) Uani 1 1 d . . . . .
Cl3 Cl 0.78527(3) 0.75365(4) 0.36031(3) 0.0400(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41714(4) 0.06365(4) 0.54042(5) 0.0482(2) Uani 1 1 d . . . . .
N8 N 0.76777(10) 0.28744(11) 0.38699(10) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.69596(10) 0.37872(11) 0.35113(10) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.65375(9) 0.28272(11) 0.45277(10) 0.0248(5) Uani 1 1 d . . . . .
N5 N 0.71335(11) 0.36419(12) 0.30183(10) 0.0285(5) Uani 1 1 d . . . . .
N9 N 0.77988(11) 0.28635(12) 0.33423(11) 0.0303(6) Uani 1 1 d . . . . .
O1 O 0.59250(11) 0.51007(13) 0.48809(12) 0.0529(7) Uani 1 1 d . . . . .
N6 N 0.79857(10) 0.40759(11) 0.38588(11) 0.0284(5) Uani 1 1 d . . . . .
N7 N 0.80709(11) 0.39435(13) 0.33356(11) 0.0331(6) Uani 1 1 d . . . . .
N16 N 0.65716(11) 0.56547(12) 0.40106(11) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.82672(10) 0.33200(11) 0.51710(11) 0.0264(5) Uani 1 1 d . . . . .
N13 N 0.58858(10) 0.21491(13) 0.52340(12) 0.0318(6) Uani 1 1 d . . . . .
N12 N 0.62601(11) 0.18897(13) 0.37401(11) 0.0345(6) Uani 1 1 d . . . . .
N14 N 0.62099(11) 0.63417(12) 0.48670(12) 0.0335(6) Uani 1 1 d . . . . .
N11 N 0.54419(10) 0.25157(13) 0.41970(12) 0.0348(6) Uani 1 1 d . . . . .
O10 O 0.81212(12) 0.81053(14) 0.36478(13) 0.0582(8) Uani 1 1 d . . . . .
N10 N 0.56725(12) 0.13576(13) 0.44220(13) 0.0400(7) Uani 1 1 d . . . . .
N3 N 0.70158(13) 0.47410(13) 0.47416(13) 0.0397(7) Uani 1 1 d . . . . .
N15 N 0.72766(11) 0.60455(13) 0.48624(13) 0.0382(7) Uani 1 1 d . . . . .
C2 C 0.68741(11) 0.31678(12) 0.44559(11) 0.0213(6) Uani 1 1 d . . . . .
O8 O 0.37889(12) 0.02346(14) 0.51410(18) 0.0793(11) Uani 1 1 d . . . . .
C3 C 0.71856(12) 0.43219(13) 0.45424(12) 0.0268(6) Uani 1 1 d . . . . .
N17 N 0.68809(15) 0.55026(13) 0.56940(14) 0.0465(8) Uani 1 1 d . . . . .
C4 C 0.64461(12) 0.39618(14) 0.34035(13) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.622693 0.409586 0.367322 0.034 Uiso 1 1 calc R U . . .
O9 O 0.46550(12) 0.03302(15) 0.56041(18) 0.0793(11) Uani 1 1 d . . . . .
C14 C 0.77178(12) 0.23076(14) 0.40570(13) 0.0285(6) Uani 1 1 d . . . . .
H14 H 0.765778 0.218545 0.441904 0.034 Uiso 1 1 calc R U . . .
C13 C 0.78610(13) 0.19166(15) 0.36448(15) 0.0351(7) Uani 1 1 d . . . . .
C10 C 0.83112(12) 0.45402(15) 0.40243(15) 0.0338(7) Uani 1 1 d . . . . .
H10 H 0.833113 0.472739 0.437756 0.041 Uiso 1 1 calc R U . . .
C5 C 0.62792(13) 0.39187(15) 0.28377(13) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.79274(11) 0.34651(12) 0.48366(12) 0.0234(6) Uani 1 1 d . . . . .
C38 C 0.65443(14) 0.68141(15) 0.48570(15) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.67307(14) 0.37170(15) 0.26146(13) 0.0333(7) Uani 1 1 d . . . . .
H6 H 0.675095 0.364339 0.223300 0.040 Uiso 1 1 calc R U . . .
C8 C 0.84486(14) 0.43206(19) 0.31759(17) 0.0464(9) Uani 1 1 d . . . . .
H8 H 0.857819 0.431846 0.282411 0.056 Uiso 1 1 calc R U . . .
C33 C 0.59468(13) 0.26115(17) 0.55932(15) 0.0378(8) Uani 1 1 d . . . . .
H33 H 0.609802 0.297981 0.548098 0.045 Uiso 1 1 calc R U . . .
O11 O 0.74244(14) 0.75210(18) 0.39290(16) 0.0852(12) Uani 1 1 d . . . . .
C41 C 0.70250(15) 0.59054(15) 0.38665(15) 0.0401(8) Uani 1 1 d . . . . .
C12 C 0.79071(14) 0.22947(16) 0.32046(14) 0.0367(8) Uani 1 1 d . . . . .
H12 H 0.800166 0.217032 0.285489 0.044 Uiso 1 1 calc R U . . .
C27 C 0.64452(14) 0.22445(16) 0.33561(14) 0.0377(8) Uani 1 1 d . . . . .
H27 H 0.651541 0.265859 0.344288 0.045 Uiso 1 1 calc R U . . .
C9 C 0.86164(15) 0.47093(19) 0.36046(17) 0.0462(9) Uani 1 1 d . . . . .
C45 C 0.61571(16) 0.55434(16) 0.36221(15) 0.0412(8) Uani 1 1 d . . . . .
H45 H 0.583758 0.537105 0.373073 0.049 Uiso 1 1 calc R U . . .
C28 C 0.56680(14) 0.11122(17) 0.49940(16) 0.0435(9) Uani 1 1 d . . . . .
H28A H 0.598828 0.085345 0.509112 0.052 Uiso 1 1 calc R U . . .
H28B H 0.534278 0.086079 0.501160 0.052 Uiso 1 1 calc R U . . .
C29 C 0.56711(13) 0.16251(17) 0.53955(16) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.53719(13) 0.31066(17) 0.41137(15) 0.0401(8) Uani 1 1 d . . . . .
H21 H 0.567435 0.336615 0.418913 0.048 Uiso 1 1 calc R U . . .
C34 C 0.56798(15) 0.64380(18) 0.47758(16) 0.0436(9) Uani 1 1 d . . . . .
H34 H 0.544276 0.610186 0.477686 0.052 Uiso 1 1 calc R U . . .
O13 O 0.76330(18) 0.7447(2) 0.30513(14) 0.1041(15) Uani 1 1 d . . . . .
C39 C 0.71300(15) 0.66817(16) 0.49795(17) 0.0426(8) Uani 1 1 d . . . . .
H39A H 0.733163 0.695680 0.475693 0.051 Uiso 1 1 calc R U . . .
H39B H 0.724401 0.676974 0.537459 0.051 Uiso 1 1 calc R U . . .
C17 C 0.50148(14) 0.21418(19) 0.40886(17) 0.0468(10) Uani 1 1 d . . . . .
O12 O 0.82140(14) 0.70720(19) 0.3754(3) 0.135(2) Uani 1 1 d . . . . .
C40 C 0.74768(15) 0.59788(18) 0.43165(16) 0.0441(9) Uani 1 1 d . . . . .
H40A H 0.771619 0.562122 0.432310 0.053 Uiso 1 1 calc R U . . .
H40B H 0.769011 0.634095 0.424120 0.053 Uiso 1 1 calc R U . . .
C23 C 0.61580(18) 0.13054(18) 0.36134(17) 0.0498(10) Uani 1 1 d . . . . .
C7 C 0.57370(15) 0.4067(2) 0.25480(16) 0.0488(10) Uani 1 1 d . . . . .
H7A H 0.555342 0.369206 0.241903 0.073 Uiso 1 1 calc R U . . .
H7B H 0.577641 0.432950 0.223067 0.073 Uiso 1 1 calc R U . . .
H7C H 0.552465 0.427613 0.280395 0.073 Uiso 1 1 calc R U . . .
C47 C 0.73985(19) 0.56433(19) 0.58029(18) 0.0542(11) Uani 1 1 d . . . . .
O7 O 0.42951(18) 0.1070(2) 0.5009(2) 0.1110(16) Uani 1 1 d . . . . .
C42 C 0.7062(2) 0.60519(19) 0.33198(18) 0.0565(11) Uani 1 1 d . . . . .
H42 H 0.737798 0.623818 0.321764 0.068 Uiso 1 1 calc R U . . .
C32 C 0.57986(15) 0.2571(2) 0.61161(16) 0.0488(10) Uani 1 1 d . . . . .
H32 H 0.584957 0.290473 0.636287 0.059 Uiso 1 1 calc R U . . .
C22 C 0.59611(19) 0.09380(18) 0.40688(18) 0.0545(11) Uani 1 1 d . . . . .
H22A H 0.626861 0.074351 0.429457 0.065 Uiso 1 1 calc R U . . .
H22B H 0.571357 0.061668 0.391047 0.065 Uiso 1 1 calc R U . . .
C18 C 0.45055(15) 0.2375(2) 0.39072(19) 0.0604(12) Uani 1 1 d . . . . .
H18 H 0.420559 0.211107 0.383822 0.072 Uiso 1 1 calc R U . . .
C20 C 0.48849(15) 0.3361(2) 0.39244(18) 0.0529(10) Uani 1 1 d . . . . .
H20 H 0.485355 0.378424 0.385998 0.064 Uiso 1 1 calc R U . . .
C44 C 0.61792(19) 0.56687(18) 0.30799(17) 0.0519(10) Uani 1 1 d . . . . .
H44 H 0.588277 0.557994 0.281168 0.062 Uiso 1 1 calc R U . . .
C26 C 0.65376(18) 0.2038(2) 0.28456(17) 0.0528(10) Uani 1 1 d . . . . .
H26 H 0.666480 0.230304 0.258225 0.063 Uiso 1 1 calc R U . . .
C15 C 0.79366(18) 0.12516(16) 0.36881(18) 0.0506(10) Uani 1 1 d . . . . .
H15A H 0.786209 0.111506 0.405472 0.076 Uiso 1 1 calc R U . . .
H15B H 0.830836 0.114967 0.363486 0.076 Uiso 1 1 calc R U . . .
H15C H 0.768940 0.105059 0.340340 0.076 Uiso 1 1 calc R U . . .
C30 C 0.55059(16) 0.1565(2) 0.59117(18) 0.0543(11) Uani 1 1 d . . . . .
H30 H 0.534507 0.119848 0.601393 0.065 Uiso 1 1 calc R U . . .
C46 C 0.76766(16) 0.5819(2) 0.53146(18) 0.0535(10) Uani 1 1 d . . . . .
H46A H 0.794578 0.613848 0.542334 0.064 Uiso 1 1 calc R U . . .
H46B H 0.786758 0.546364 0.518359 0.064 Uiso 1 1 calc R U . . .
C16 C 0.51197(16) 0.1486(2) 0.4153(2) 0.0598(13) Uani 1 1 d . . . . .
H16A H 0.507035 0.129060 0.378430 0.072 Uiso 1 1 calc R U . . .
H16B H 0.485484 0.130655 0.437822 0.072 Uiso 1 1 calc R U . . .
O6 O 0.39664(18) 0.0966(3) 0.58231(19) 0.1192(18) Uani 1 1 d . . . . .
C51 C 0.6610(2) 0.53101(17) 0.61099(19) 0.0614(13) Uani 1 1 d . . . . .
H51 H 0.623881 0.521028 0.603816 0.074 Uiso 1 1 calc R U . . .
C35 C 0.54687(18) 0.6999(2) 0.4682(2) 0.0629(12) Uani 1 1 d . . . . .
H35 H 0.509021 0.705708 0.462003 0.075 Uiso 1 1 calc R U . . .
C37 C 0.63507(19) 0.73849(18) 0.4760(2) 0.0587(11) Uani 1 1 d . . . . .
H37 H 0.659300 0.771501 0.475038 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6639(2) 0.5927(2) 0.29263(18) 0.0606(12) Uani 1 1 d . . . . .
H43 H 0.666384 0.601777 0.254867 0.073 Uiso 1 1 calc R U . . .
C19 C 0.44403(16) 0.2986(2) 0.3829(2) 0.0647(13) Uani 1 1 d . . . . .
H19 H 0.409496 0.315024 0.371168 0.078 Uiso 1 1 calc R U . . .
C31 C 0.55747(17) 0.2040(2) 0.62804(19) 0.0585(12) Uani 1 1 d . . . . .
H31 H 0.546964 0.200254 0.664166 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6246(2) 0.1062(2) 0.3112(2) 0.0692(14) Uani 1 1 d . . . . .
H24 H 0.617323 0.064696 0.303432 0.083 Uiso 1 1 calc R U . . .
C50 C 0.6874(3) 0.52580(19) 0.6645(2) 0.0761(18) Uani 1 1 d . . . . .
H50 H 0.668504 0.511889 0.693700 0.091 Uiso 1 1 calc R U . . .
B028 B 0.77263(16) 0.34538(18) 0.30074(16) 0.0359(8) Uani 1 1 d . . . . .
H028 H 0.782191 0.340513 0.262211 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5815(2) 0.7483(2) 0.4677(3) 0.0773(16) Uani 1 1 d . . . . .
H36 H 0.567810 0.788174 0.461704 0.093 Uiso 1 1 calc R U . . .
C48 C 0.7680(2) 0.5603(2) 0.6326(2) 0.0701(14) Uani 1 1 d . . . . .
H48 H 0.805046 0.570674 0.639000 0.084 Uiso 1 1 calc R U . . .
C11 C 0.90329(19) 0.5202(2) 0.3630(2) 0.0708(15) Uani 1 1 d . . . . .
H11A H 0.932559 0.510809 0.392063 0.106 Uiso 1 1 calc R U . . .
H11B H 0.886814 0.558906 0.371169 0.106 Uiso 1 1 calc R U . . .
H11C H 0.917687 0.522913 0.327265 0.106 Uiso 1 1 calc R U . . .
C25 C 0.6442(2) 0.1434(2) 0.27225(19) 0.0683(13) Uani 1 1 d . . . . .
H25 H 0.650922 0.127555 0.237435 0.082 Uiso 1 1 calc R U . . .
C49 C 0.7407(3) 0.5408(2) 0.6746(2) 0.0793(17) Uani 1 1 d . . . . .
H49 H 0.758764 0.537687 0.711062 0.095 Uiso 1 1 calc R U . . .
C52 C 0.5698(3) 0.4546(3) 0.4838(3) 0.095(2) Uani 1 1 d . . . . .
H52A H 0.559342 0.445037 0.444700 0.142 Uiso 1 1 calc R U . . .
H52B H 0.537876 0.454011 0.503600 0.142 Uiso 1 1 calc R U . . .
H52C H 0.595743 0.424401 0.499946 0.142 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53548(8) 0.45522(14) 0.65095(8) 0.0444(6) Uani 0.579(5) 1 d D U P A 1
O2 O 0.5067(2) 0.4623(3) 0.6985(3) 0.076(2) Uani 0.579(5) 1 d D U P A 1
Cl1A Cl 0.54145(11) 0.4173(2) 0.64172(12) 0.0529(11) Uani 0.421(5) 1 d . . P A
2
O5A O 0.5836(5) 0.4125(8) 0.6845(5) 0.091(4) Uani 0.421(5) 1 d . U P A 2
O3 O 0.5372(5) 0.5134(4) 0.6202(6) 0.063(3) Uani 0.421(5) 1 d . . P A 1
O2A O 0.4985(3) 0.3772(4) 0.6524(4) 0.071(3) Uani 0.421(5) 1 d . . P A 2
O4A O 0.5614(3) 0.3988(4) 0.5928(3) 0.069(3) Uani 0.421(5) 1 d . . P A 2
O4 O 0.5107(3) 0.4091(3) 0.6164(3) 0.079(2) Uani 0.579(5) 1 d . . P A 1
O5 O 0.5901(3) 0.4404(3) 0.6696(3) 0.0590(18) Uani 0.579(5) 1 d . . P A 1
O3A O 0.5237(6) 0.4861(7) 0.6292(7) 0.137(5) Uani 0.579(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N8 1.981(2) . ?
Fe1 N4 1.970(2) . ?
Fe1 N6 1.960(2) . ?
Fe1 C2 1.893(3) . ?
Fe1 C3 1.877(3) . ?
Fe1 C1 1.900(3) . ?
Fe2 N2 1.915(3) . ?
Fe2 N1 1.926(3) 7_656 ?
Fe2 N13 1.953(3) . ?
Fe2 N12 1.970(3) . ?
Fe2 N11 1.957(3) . ?
Fe2 N10 1.977(3) . ?
Fe3 O1 1.802(3) . ?
Fe3 N16 2.108(3) . ?
Fe3 N14 2.082(3) . ?
Fe3 N3 2.044(3) . ?
Fe3 N15 2.182(3) . ?
Fe3 N17 2.094(4) . ?
Cl3 O10 1.422(3) . ?
Cl3 O11 1.405(3) . ?
Cl3 O13 1.405(3) . ?
Cl3 O12 1.388(4) . ?
Cl2 O8 1.404(3) . ?
Cl2 O9 1.422(3) . ?
Cl2 O7 1.416(4) . ?
Cl2 O6 1.397(4) . ?
N8 N9 1.353(3) . ?
N8 C14 1.331(4) . ?
N4 N5 1.361(3) . ?
N4 C4 1.338(4) . ?
N2 C2 1.157(4) . ?
N5 C6 1.334(4) . ?
N5 B028 1.543(5) . ?
N9 C12 1.336(4) . ?
N9 B028 1.537(5) . ?
O1 C52 1.349(6) . ?
N6 N7 1.347(4) . ?
N6 C10 1.342(4) . ?
N7 C8 1.350(4) . ?
N7 B028 1.546(5) . ?
N16 C41 1.345(4) . ?
N16 C45 1.343(5) . ?
N1 C1 1.152(4) . ?
N13 C33 1.341(5) . ?
N13 C29 1.353(4) . ?
N12 C27 1.342(4) . ?
N12 C23 1.344(5) . ?
N14 C38 1.339(4) . ?
N14 C34 1.336(5) . ?
N11 C21 1.329(5) . ?
N11 C17 1.352(4) . ?
N10 C28 1.495(4) . ?
N10 C22 1.504(6) . ?
N10 C16 1.487(5) . ?
N3 C3 1.149(4) . ?
N15 C39 1.488(4) . ?
N15 C40 1.481(5) . ?
N15 C46 1.486(5) . ?
N17 C47 1.328(6) . ?
N17 C51 1.351(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(5) . ?
C13 C12 1.373(5) . ?
C13 C15 1.482(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(5) . ?
C5 C6 1.383(5) . ?
C5 C7 1.491(5) . ?
C38 C39 1.490(5) . ?
C38 C37 1.361(5) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.369(5) . ?
C41 C40 1.489(6) . ?
C41 C42 1.383(5) . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.368(5) . ?
C9 C11 1.502(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.355(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.495(6) . ?
C29 C30 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C17 C18 1.398(5) . ?
C17 C16 1.477(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C23 C22 1.502(6) . ?
C23 C24 1.372(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C47 C46 1.496(6) . ?
C47 C48 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.374(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.378(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.395(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.350(7) . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.369(9) . ?
B028 H028 1.0000 . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.363(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25 0.9500 . ?
C49 H49 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 O2 1.440(6) . ?
Cl1 O3 1.491(10) . ?
Cl1 O4 1.417(7) . ?
Cl1 O5 1.427(8) . ?
Cl1A O5A 1.398(12) . ?
Cl1A O2A 1.441(9) . ?
Cl1A O4A 1.404(8) . ?
Cl1A O3A 1.602(16) . ?

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
N4 Fe1 N8 89.13(10) . . ?
N6 Fe1 N8 89.05(10) . . ?
N6 Fe1 N4 86.18(10) . . ?
C2 Fe1 N8 87.36(11) . . ?
C2 Fe1 N4 88.85(11) . . ?
C2 Fe1 N6 173.91(12) . . ?
C2 Fe1 C1 93.78(12) . . ?
C3 Fe1 N8 177.03(12) . . ?
C3 Fe1 N4 92.14(12) . . ?
C3 Fe1 N6 93.71(12) . . ?
C3 Fe1 C2 89.99(12) . . ?
C3 Fe1 C1 90.74(13) . . ?
C1 Fe1 N8 88.11(11) . . ?
C1 Fe1 N4 176.10(11) . . ?
C1 Fe1 N6 91.01(11) . . ?
N2 Fe2 N1 87.90(10) . 7_656 ?
N2 Fe2 N13 97.83(11) . . ?
N2 Fe2 N12 94.42(11) . . ?
N2 Fe2 N11 94.79(11) . . ?
N2 Fe2 N10 177.57(12) . . ?
N1 Fe2 N13 86.13(11) 7_656 . ?
N1 Fe2 N12 92.43(11) 7_656 . ?
N1 Fe2 N11 175.35(11) 7_656 . ?
N1 Fe2 N10 92.24(11) 7_656 . ?
N13 Fe2 N12 167.60(12) . . ?
N13 Fe2 N11 89.74(11) . . ?
N13 Fe2 N10 84.60(12) . . ?
N12 Fe2 N10 83.15(12) . . ?
N11 Fe2 N12 91.15(12) . . ?
N11 Fe2 N10 85.24(12) . . ?
O1 Fe3 N16 102.95(13) . . ?
O1 Fe3 N14 93.36(12) . . ?
O1 Fe3 N3 97.68(13) . . ?
O1 Fe3 N15 173.44(12) . . ?
O1 Fe3 N17 102.99(14) . . ?
N16 Fe3 N15 78.08(11) . . ?
N14 Fe3 N16 84.27(11) . . ?
N14 Fe3 N15 80.26(11) . . ?
N14 Fe3 N17 95.28(11) . . ?
N3 Fe3 N16 85.94(11) . . ?
N3 Fe3 N14 166.64(12) . . ?
N3 Fe3 N15 88.85(12) . . ?
N3 Fe3 N17 89.56(12) . . ?
N17 Fe3 N16 154.04(13) . . ?
N17 Fe3 N15 76.27(13) . . ?
O11 Cl3 O10 111.3(2) . . ?
O13 Cl3 O10 109.0(2) . . ?
O13 Cl3 O11 107.3(3) . . ?
O12 Cl3 O10 110.2(2) . . ?
O12 Cl3 O11 110.4(3) . . ?
O12 Cl3 O13 108.6(4) . . ?
O8 Cl2 O9 111.32(19) . . ?
O8 Cl2 O7 107.9(3) . . ?
O7 Cl2 O9 108.0(2) . . ?
O6 Cl2 O8 111.9(3) . . ?
O6 Cl2 O9 111.6(3) . . ?
O6 Cl2 O7 105.8(3) . . ?
N9 N8 Fe1 120.99(19) . . ?
C14 N8 Fe1 131.8(2) . . ?
C14 N8 N9 106.9(2) . . ?
N5 N4 Fe1 119.19(19) . . ?
C4 N4 Fe1 133.4(2) . . ?
C4 N4 N5 107.0(2) . . ?
C2 N2 Fe2 161.2(2) . . ?
N4 N5 B028 119.0(3) . . ?
C6 N5 N4 109.2(3) . . ?
C6 N5 B028 131.8(3) . . ?
N8 N9 B028 117.6(3) . . ?
C12 N9 N8 109.2(3) . . ?
C12 N9 B028 132.8(3) . . ?
C52 O1 Fe3 142.1(3) . . ?
N7 N6 Fe1 119.3(2) . . ?
C10 N6 Fe1 133.6(2) . . ?
C10 N6 N7 107.0(3) . . ?
N6 N7 C8 109.3(3) . . ?
N6 N7 B028 120.0(2) . . ?
C8 N7 B028 130.5(3) . . ?
C41 N16 Fe3 116.1(2) . . ?
C45 N16 Fe3 124.1(2) . . ?
C45 N16 C41 119.9(3) . . ?
C1 N1 Fe2 159.0(3) . 7_656 ?
C33 N13 Fe2 128.0(2) . . ?
C33 N13 C29 118.7(3) . . ?
C29 N13 Fe2 113.2(3) . . ?
C27 N12 Fe2 128.6(2) . . ?
C27 N12 C23 118.2(3) . . ?
C23 N12 Fe2 113.2(2) . . ?
C38 N14 Fe3 116.4(2) . . ?
C34 N14 Fe3 123.4(3) . . ?
C34 N14 C38 118.9(3) . . ?
C21 N11 Fe2 126.9(2) . . ?
C21 N11 C17 118.8(3) . . ?
C17 N11 Fe2 114.2(2) . . ?
C28 N10 Fe2 106.7(2) . . ?
C28 N10 C22 111.4(3) . . ?
C22 N10 Fe2 105.5(2) . . ?
C16 N10 Fe2 110.7(2) . . ?
C16 N10 C28 111.8(3) . . ?
C16 N10 C22 110.4(3) . . ?
C3 N3 Fe3 161.6(3) . . ?
C39 N15 Fe3 108.3(2) . . ?
C40 N15 Fe3 107.9(2) . . ?
C40 N15 C39 112.5(3) . . ?
C40 N15 C46 111.3(3) . . ?
C46 N15 Fe3 107.1(2) . . ?
C46 N15 C39 109.6(3) . . ?
N2 C2 Fe1 168.0(3) . . ?
N3 C3 Fe1 177.5(3) . . ?
C47 N17 Fe3 117.1(3) . . ?
C47 N17 C51 119.1(4) . . ?
C51 N17 Fe3 123.3(3) . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.2(3) . . ?
C5 C4 H4 124.9 . . ?
N8 C14 H14 124.8 . . ?
N8 C14 C13 110.5(3) . . ?
C13 C14 H14 124.8 . . ?
C14 C13 C15 126.9(3) . . ?
C12 C13 C14 103.6(3) . . ?
C12 C13 C15 129.5(3) . . ?
N6 C10 H10 124.8 . . ?
N6 C10 C9 110.4(3) . . ?
C9 C10 H10 124.8 . . ?
C4 C5 C7 127.1(3) . . ?
C6 C5 C4 104.2(3) . . ?
C6 C5 C7 128.7(3) . . ?
N1 C1 Fe1 170.3(3) . . ?
N14 C38 C39 116.5(3) . . ?
N14 C38 C37 120.9(4) . . ?
C37 C38 C39 122.6(4) . . ?
N5 C6 C5 109.4(3) . . ?
N5 C6 H6 125.3 . . ?
C5 C6 H6 125.3 . . ?
N7 C8 H8 125.4 . . ?
N7 C8 C9 109.1(3) . . ?
C9 C8 H8 125.4 . . ?
N13 C33 H33 118.9 . . ?
N13 C33 C32 122.2(4) . . ?
C32 C33 H33 118.9 . . ?
N16 C41 C40 116.4(3) . . ?
N16 C41 C42 120.0(4) . . ?
C42 C41 C40 123.6(4) . . ?
N9 C12 C13 109.8(3) . . ?
N9 C12 H12 125.1 . . ?
C13 C12 H12 125.1 . . ?
N12 C27 H27 118.5 . . ?
N12 C27 C26 123.1(4) . . ?
C26 C27 H27 118.5 . . ?
C10 C9 C11 126.9(4) . . ?
C8 C9 C10 104.1(3) . . ?
C8 C9 C11 129.1(4) . . ?
N16 C45 H45 118.9 . . ?
N16 C45 C44 122.2(4) . . ?
C44 C45 H45 118.9 . . ?
N10 C28 H28A 109.8 . . ?
N10 C28 H28B 109.8 . . ?
N10 C28 C29 109.5(3) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N13 C29 C28 115.5(3) . . ?
N13 C29 C30 121.3(4) . . ?
C30 C29 C28 123.1(3) . . ?
N11 C21 H21 118.3 . . ?
N11 C21 C20 123.3(4) . . ?
C20 C21 H21 118.3 . . ?
N14 C34 H34 118.9 . . ?
N14 C34 C35 122.2(4) . . ?
C35 C34 H34 118.9 . . ?
N15 C39 C38 113.9(3) . . ?
N15 C39 H39A 108.8 . . ?
N15 C39 H39B 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N11 C17 C18 120.5(4) . . ?
N11 C17 C16 116.8(3) . . ?
C18 C17 C16 122.6(4) . . ?
N15 C40 C41 111.3(3) . . ?
N15 C40 H40A 109.4 . . ?
N15 C40 H40B 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N12 C23 C22 114.8(4) . . ?
N12 C23 C24 122.2(4) . . ?
C24 C23 C22 123.0(4) . . ?
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 . . ?
N17 C47 C46 115.8(4) . . ?
N17 C47 C48 123.3(5) . . ?
C48 C47 C46 120.9(5) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
N10 C22 H22A 110.1 . . ?
N10 C22 H22B 110.1 . . ?
C23 C22 N10 108.0(3) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C21 C20 H20 120.7 . . ?
C21 C20 C19 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C45 C44 H44 120.7 . . ?
C45 C44 C43 118.7(4) . . ?
C43 C44 H44 120.7 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
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 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
N15 C46 C47 109.9(3) . . ?
N15 C46 H46A 109.7 . . ?
N15 C46 H46B 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N10 C16 H16A 109.2 . . ?
N10 C16 H16B 109.2 . . ?
C17 C16 N10 112.2(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N17 C51 H51 120.0 . . ?
N17 C51 C50 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.5(4) . . ?
C36 C35 H35 120.7 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.2 . . ?
N5 B028 N7 106.4(3) . . ?
N5 B028 H028 112.3 . . ?
N9 B028 N5 105.9(3) . . ?
N9 B028 N7 107.1(3) . . ?
N9 B028 H028 112.3 . . ?
N7 B028 H028 112.3 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C47 C48 H48 121.2 . . ?
C49 C48 C47 117.7(6) . . ?
C49 C48 H48 121.2 . . ?
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 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O2 Cl1 O3 110.9(7) . . ?
O4 Cl1 O2 109.2(4) . . ?
O4 Cl1 O3 110.9(6) . . ?
O4 Cl1 O5 111.2(5) . . ?
O5 Cl1 O2 108.6(4) . . ?
O5 Cl1 O3 105.9(6) . . ?
O5A Cl1A O2A 109.4(7) . . ?
O5A Cl1A O4A 107.4(7) . . ?
O5A Cl1A O3A 112.5(9) . . ?
O2A Cl1A O3A 114.9(7) . . ?
O4A Cl1A O2A 108.7(6) . . ?
O4A Cl1A O3A 103.4(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
Fe1 N8 N9 C12 -174.7(2) . . . . ?
Fe1 N8 N9 B028 -1.5(4) . . . . ?
Fe1 N8 C14 C13 173.9(2) . . . . ?
Fe1 N4 N5 C6 172.7(2) . . . . ?
Fe1 N4 N5 B028 -9.6(3) . . . . ?
Fe1 N4 C4 C5 -171.1(2) . . . . ?
Fe1 N6 N7 C8 177.2(2) . . . . ?
Fe1 N6 N7 B028 1.3(4) . . . . ?
Fe1 N6 C10 C9 -176.9(2) . . . . ?
Fe2 N2 C2 Fe1 24.0(17) . . . . ?
Fe2 N13 C33 C32 -176.3(3) . . . . ?
Fe2 N13 C29 C28 2.8(3) . . . . ?
Fe2 N13 C29 C30 178.2(3) . . . . ?
Fe2 N12 C27 C26 179.7(3) . . . . ?
Fe2 N12 C23 C22 -1.1(4) . . . . ?
Fe2 N12 C23 C24 -179.0(4) . . . . ?
Fe2 N11 C21 C20 -177.5(3) . . . . ?
Fe2 N11 C17 C18 176.2(3) . . . . ?
Fe2 N11 C17 C16 -5.8(5) . . . . ?
Fe2 N10 C28 C29 34.2(3) . . . . ?
Fe2 N10 C22 C23 -40.5(3) . . . . ?
Fe2 N10 C16 C17 -8.9(5) . . . . ?
Fe3 N16 C41 C40 5.5(4) . . . . ?
Fe3 N16 C41 C42 -177.7(3) . . . . ?
Fe3 N16 C45 C44 178.8(3) . . . . ?
Fe3 N14 C38 C39 -14.3(4) . . . . ?
Fe3 N14 C38 C37 168.1(3) . . . . ?
Fe3 N14 C34 C35 -167.7(3) . . . . ?
Fe3 N15 C39 C38 -21.5(4) . . . . ?
Fe3 N15 C40 C41 34.6(3) . . . . ?
Fe3 N15 C46 C47 -38.3(4) . . . . ?
Fe3 N17 C47 C46 4.5(5) . . . . ?
Fe3 N17 C47 C48 -172.1(3) . . . . ?
Fe3 N17 C51 C50 171.3(3) . . . . ?
N8 Fe1 C2 N2 -32.2(11) . . . . ?
N8 N9 C12 C13 -0.3(4) . . . . ?
N8 N9 B028 N5 -56.6(4) . . . . ?
N8 N9 B028 N7 56.6(4) . . . . ?
N8 C14 C13 C12 0.6(4) . . . . ?
N8 C14 C13 C15 -179.0(3) . . . . ?
N4 Fe1 C2 N2 57.0(12) . . . . ?
N4 N5 C6 C5 0.3(4) . . . . ?
N4 N5 B028 N9 63.9(4) . . . . ?
N4 N5 B028 N7 -49.9(3) . . . . ?
N4 C4 C5 C6 -1.0(4) . . . . ?
N4 C4 C5 C7 179.7(3) . . . . ?
N5 N4 C4 C5 1.2(3) . . . . ?
N9 N8 C14 C13 -0.7(3) . . . . ?
N6 N7 C8 C9 0.1(4) . . . . ?
N6 N7 B028 N5 55.2(4) . . . . ?
N6 N7 B028 N9 -57.7(4) . . . . ?
N6 C10 C9 C8 0.6(4) . . . . ?
N6 C10 C9 C11 -179.0(4) . . . . ?
N7 N6 C10 C9 -0.5(4) . . . . ?
N7 C8 C9 C10 -0.4(4) . . . . ?
N7 C8 C9 C11 179.1(4) . . . . ?
N16 Fe3 O1 C52 86.4(6) . . . . ?
N16 C41 C40 N15 -27.8(4) . . . . ?
N16 C41 C42 C43 -1.5(6) . . . . ?
N16 C45 C44 C43 -1.0(6) . . . . ?
N13 C33 C32 C31 -0.6(5) . . . . ?
N13 C29 C30 C31 -2.1(6) . . . . ?
N12 C27 C26 C25 -0.8(6) . . . . ?
N12 C23 C22 N10 28.2(5) . . . . ?
N12 C23 C24 C25 -0.6(8) . . . . ?
N14 Fe3 O1 C52 171.3(6) . . . . ?
N14 C38 C39 N15 24.6(5) . . . . ?
N14 C38 C37 C36 0.6(7) . . . . ?
N14 C34 C35 C36 0.4(7) . . . . ?
N11 C21 C20 C19 1.8(6) . . . . ?
N11 C17 C18 C19 1.2(7) . . . . ?
N11 C17 C16 N10 9.8(6) . . . . ?
N10 C28 C29 N13 -25.2(4) . . . . ?
N10 C28 C29 C30 159.5(3) . . . . ?
N3 Fe3 O1 C52 -1.2(6) . . . . ?
C3 Fe1 C2 N2 149.1(12) . . . . ?
N17 Fe3 O1 C52 -92.5(6) . . . . ?
N17 C47 C46 N15 23.9(5) . . . . ?
N17 C47 C48 C49 0.0(7) . . . . ?
N17 C51 C50 C49 0.6(6) . . . . ?
C4 N4 N5 C6 -0.9(3) . . . . ?
C4 N4 N5 B028 176.9(3) . . . . ?
C4 C5 C6 N5 0.4(4) . . . . ?
C14 N8 N9 C12 0.6(3) . . . . ?
C14 N8 N9 B028 173.9(3) . . . . ?
C14 C13 C12 N9 -0.2(4) . . . . ?
C10 N6 N7 C8 0.3(3) . . . . ?
C10 N6 N7 B028 -175.7(3) . . . . ?
C1 Fe1 C2 N2 -120.1(12) . . . . ?
C38 N14 C34 C35 -1.0(6) . . . . ?
C38 C37 C36 C35 -1.3(8) . . . . ?
C6 N5 B028 N9 -118.9(3) . . . . ?
C6 N5 B028 N7 127.4(3) . . . . ?
C8 N7 B028 N5 -119.7(4) . . . . ?
C8 N7 B028 N9 127.4(4) . . . . ?
C33 N13 C29 C28 -174.0(3) . . . . ?
C33 N13 C29 C30 1.4(5) . . . . ?
C33 C32 C31 C30 -0.1(6) . . . . ?
C41 N16 C45 C44 0.8(5) . . . . ?
C41 C42 C43 C44 1.3(7) . . . . ?
C12 N9 B028 N5 114.7(4) . . . . ?
C12 N9 B028 N7 -132.1(4) . . . . ?
C27 N12 C23 C22 179.0(3) . . . . ?
C27 N12 C23 C24 1.1(6) . . . . ?
C27 C26 C25 C24 1.3(7) . . . . ?
C45 N16 C41 C40 -176.4(3) . . . . ?
C45 N16 C41 C42 0.5(5) . . . . ?
C45 C44 C43 C42 -0.1(6) . . . . ?
C28 N10 C22 C23 -155.9(3) . . . . ?
C28 N10 C16 C17 110.0(4) . . . . ?
C28 C29 C30 C31 173.0(4) . . . . ?
C29 N13 C33 C32 -0.1(5) . . . . ?
C29 C30 C31 C32 1.4(6) . . . . ?
C21 N11 C17 C18 -1.8(6) . . . . ?
C21 N11 C17 C16 176.2(4) . . . . ?
C21 C20 C19 C18 -2.4(7) . . . . ?
C34 N14 C38 C39 178.1(3) . . . . ?
C34 N14 C38 C37 0.5(5) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C39 N15 C40 C41 -84.8(4) . . . . ?
C39 N15 C46 C47 79.0(4) . . . . ?
C39 C38 C37 C36 -176.8(5) . . . . ?
C17 N11 C21 C20 0.3(6) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C40 N15 C39 C38 97.6(4) . . . . ?
C40 N15 C46 C47 -156.0(3) . . . . ?
C40 C41 C42 C43 175.1(4) . . . . ?
C23 N12 C27 C26 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C7 C5 C6 N5 179.7(3) . . . . ?
C47 N17 C51 C50 -0.4(5) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C42 C41 C40 N15 155.5(3) . . . . ?
C22 N10 C28 C29 148.9(3) . . . . ?
C22 N10 C16 C17 -125.4(4) . . . . ?
C22 C23 C24 C25 -178.3(5) . . . . ?
C18 C17 C16 N10 -172.3(4) . . . . ?
C15 C13 C12 N9 179.3(4) . . . . ?
C46 N15 C39 C38 -138.1(3) . . . . ?
C46 N15 C40 C41 151.8(3) . . . . ?
C46 C47 C48 C49 -176.5(4) . . . . ?
C16 N10 C28 C29 -87.0(4) . . . . ?
C16 N10 C22 C23 79.1(4) . . . . ?
C16 C17 C18 C19 -176.7(5) . . . . ?
C51 N17 C47 C46 176.7(3) . . . . ?
C51 N17 C47 C48 0.1(6) . . . . ?
C51 C50 C49 C48 -0.6(7) . . . . ?
C37 C38 C39 N15 -157.9(4) . . . . ?
C24 C23 C22 N10 -153.9(4) . . . . ?
B028 N5 C6 C5 -177.1(3) . . . . ?
B028 N9 C12 C13 -172.1(3) . . . . ?
B028 N7 C8 C9 175.5(3) . . . . ?
C48 C47 C46 N15 -159.4(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 540 electrons were 
found in a volume of 1688Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7.5[CH3OH] per Asymmetric Unit 
which account for 540 electrons 
per unit cell.
;
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 -0.096 0.250 422 135 '7.5 CH3OH'
2 0.500 0.095 0.750 422 135 '7.5 CH3OH'
3 1.000 0.404 0.250 422 135 '7.5 CH3OH'
4 1.000 0.595 0.750 422 135 '7.5 CH3OH'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150604a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126715'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-100K
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.026(2)
_cell_length_b                   22.1299(19)
_cell_length_c                   24.392(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.767(2)
_cell_angle_gamma                90
_cell_volume                     13415(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16239
_reflns_number_total             21995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.023
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_platon_squeeze_details          ?
_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.
;
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'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150418g_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126719'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3-100K
_chemical_formula_moiety         'C102 H106 B2 Fe6 N34 O2, 6(Cl O4)'
_chemical_formula_sum            'C102 H106 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2793.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   24.824(3)
_cell_length_b                   21.984(3)
_cell_length_c                   23.864(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                90
_cell_volume                     12922(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.436
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8756
_reflns_number_total             11351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         11351
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.101
_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)+(0.0868P)²+132.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2085
_refine_special_details          ?
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C22(H22A,H22B), C16(H16A,H16B), C40(H40A,H40B), C39(H39A,
 H39B), C51(H51A,H51B)
3.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), C47(H47), C48(H48), C49(H49), C50(H50)
3.d Tetrahedral OH refined with riding coordinates:
 O1(H1A)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2724(3) 0.8470(3) 0.2992(3) 0.0322(15) Uani 1 1 d . . . . .
H1 H 0.280610 0.842091 0.259469 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2979(2) 0.8470(2) 0.4853(2) 0.0218(11) Uani 1 1 d . . . . .
C2 C 0.1906(2) 0.8199(2) 0.4492(2) 0.0208(11) Uani 1 1 d . . . . .
C3 C 0.2226(2) 0.9343(2) 0.4555(2) 0.0245(12) Uani 1 1 d . . . . .
C4 C 0.1463(2) 0.9018(2) 0.3428(2) 0.0260(12) Uani 1 1 d . . . . .
H4 H 0.125531 0.915687 0.371196 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1274(2) 0.8988(3) 0.2857(3) 0.0324(13) Uani 1 1 d . . . . .
C6 C 0.1710(2) 0.8775(3) 0.2611(3) 0.0338(13) Uani 1 1 d . . . . .
H6 H 0.171342 0.870153 0.221938 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0714(3) 0.9148(4) 0.2575(3) 0.0481(17) Uani 1 1 d . . . . .
H7A H 0.074236 0.946498 0.229079 0.072 Uiso 1 1 calc R U . . .
H7B H 0.049349 0.929782 0.285861 0.072 Uiso 1 1 calc R U . . .
H7C H 0.054326 0.878571 0.239122 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2665(2) 0.7297(2) 0.4032(3) 0.0262(12) Uani 1 1 d . . . . .
H12 H 0.260729 0.717018 0.439993 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2746(3) 0.6905(3) 0.3585(3) 0.0355(14) Uani 1 1 d . . . . .
C14 C 0.2816(3) 0.7290(3) 0.3145(3) 0.0375(15) Uani 1 1 d . . . . .
H14 H 0.288222 0.716710 0.277816 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2740(4) 0.6218(3) 0.3602(4) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.260329 0.606064 0.322674 0.091 Uiso 1 1 calc R U . . .
H15B H 0.250385 0.608137 0.387631 0.091 Uiso 1 1 calc R U . . .
H15C H 0.310959 0.606749 0.371248 0.091 Uiso 1 1 calc R U . . .
C8 C 0.3377(2) 0.9535(3) 0.4016(3) 0.0339(14) Uani 1 1 d . . . . .
H8 H 0.341341 0.972057 0.437857 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3671(3) 0.9702(3) 0.3583(3) 0.0445(17) Uani 1 1 d . . . . .
C10 C 0.3480(3) 0.9315(3) 0.3149(3) 0.0426(16) Uani 1 1 d . . . . .
H10 H 0.359887 0.930968 0.278557 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4091(3) 1.0198(4) 0.3584(4) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.415142 1.028942 0.319451 0.095 Uiso 1 1 calc R U . . .
H11B H 0.443279 1.006256 0.379810 0.095 Uiso 1 1 calc R U . . .
H11C H 0.396307 1.056491 0.375965 0.095 Uiso 1 1 calc R U . . .
C33 C 0.4011(2) 0.7384(3) 0.4313(3) 0.0396(15) Uani 1 1 d . . . . .
H33 H 0.384166 0.702085 0.441806 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4131(3) 0.7441(4) 0.3770(3) 0.0515(19) Uani 1 1 d . . . . .
H32 H 0.404746 0.712649 0.349973 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4378(3) 0.7975(4) 0.3630(3) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.446037 0.803361 0.325500 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4507(3) 0.8428(3) 0.4034(3) 0.0438(16) Uani 1 1 d . . . . .
H30 H 0.468771 0.878978 0.394470 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4366(2) 0.8333(3) 0.4564(3) 0.0346(14) Uani 1 1 d . . . . .
C28 C 0.4439(2) 0.8806(3) 0.5012(3) 0.0361(14) Uani 1 1 d . . . . .
H28A H 0.413171 0.909577 0.496206 0.043 Uiso 1 1 calc R U . . .
H28B H 0.477843 0.903590 0.498545 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4271(3) 0.8913(3) 0.6005(3) 0.0505(18) Uani 1 1 d . . . . .
H22A H 0.396707 0.916666 0.582816 0.061 Uiso 1 1 calc R U . . .
H22B H 0.456824 0.918677 0.616416 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4086(3) 0.8534(3) 0.6467(3) 0.0477(18) Uani 1 1 d . . . . .
C24 C 0.4081(5) 0.8727(4) 0.7011(4) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.422612 0.911428 0.712380 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3868(5) 0.8360(4) 0.7395(4) 0.076(3) Uani 1 1 d . . . . .
H25 H 0.385970 0.849198 0.777277 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3667(3) 0.7802(3) 0.7225(3) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.352121 0.753832 0.748267 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3681(2) 0.7631(3) 0.6674(3) 0.0355(14) Uani 1 1 d . . . . .
H27 H 0.354300 0.724192 0.655731 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5029(3) 0.8274(3) 0.5762(4) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.526631 0.838261 0.547322 0.071 Uiso 1 1 calc R U . . .
H16B H 0.517245 0.848158 0.611758 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5055(2) 0.7611(3) 0.5854(3) 0.0416(16) Uani 1 1 d . . . . .
C18 C 0.5546(3) 0.7313(4) 0.6049(3) 0.0519(19) Uani 1 1 d . . . . .
H18 H 0.587180 0.753725 0.614269 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5540(3) 0.6684(4) 0.6100(3) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.586375 0.647118 0.623405 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5073(3) 0.6376(4) 0.5959(3) 0.0504(18) Uani 1 1 d . . . . .
H20 H 0.506596 0.594511 0.599261 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4605(3) 0.6687(3) 0.5765(3) 0.0388(15) Uani 1 1 d . . . . .
H21 H 0.428161 0.646388 0.565694 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1074(3) 1.0570(3) 0.3574(3) 0.0416(16) Uani 1 1 d . . . . .
H45 H 0.076069 1.039016 0.369706 0.050 Uiso 1 1 calc R U . . .
C44 C 0.1061(4) 1.0734(3) 0.3021(3) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.074511 1.066255 0.276122 0.068 Uiso 1 1 calc R U . . .
C43 C 0.1512(4) 1.1006(4) 0.2842(4) 0.069(3) Uani 1 1 d . . . . .
H43 H 0.150865 1.113002 0.246045 0.083 Uiso 1 1 calc R U . . .
C42 C 0.1972(4) 1.1096(3) 0.3234(3) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.228939 1.127506 0.312081 0.072 Uiso 1 1 calc R U . . .
C41 C 0.1959(3) 1.0919(3) 0.3788(3) 0.0418(16) Uani 1 1 d . . . . .
C40 C 0.2440(3) 1.0976(3) 0.4231(3) 0.0399(15) Uani 1 1 d . . . . .
H40A H 0.266575 1.060392 0.423189 0.048 Uiso 1 1 calc R U . . .
H40B H 0.266501 1.132640 0.414136 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2129(2) 1.1717(3) 0.4902(3) 0.0354(14) Uani 1 1 d . . . . .
H39A H 0.223431 1.181115 0.530656 0.042 Uiso 1 1 calc R U . . .
H39B H 0.234206 1.198442 0.467839 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1534(2) 1.1847(2) 0.4749(3) 0.0294(13) Uani 1 1 d . . . . .
C37 C 0.1353(3) 1.2421(3) 0.4595(3) 0.0381(15) Uani 1 1 d . . . . .
H37 H 0.160303 1.274207 0.455999 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0803(3) 1.2521(3) 0.4494(3) 0.0477(17) Uani 1 1 d . . . . .
H36 H 0.066689 1.291312 0.438479 0.057 Uiso 1 1 calc R U . . .
C35 C 0.0451(3) 1.2051(3) 0.4551(3) 0.0449(17) Uani 1 1 d . . . . .
H35 H 0.007017 1.211314 0.448404 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0661(2) 1.1482(3) 0.4708(3) 0.0361(14) Uani 1 1 d . . . . .
H34 H 0.041781 1.115417 0.474313 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2684(2) 1.0851(3) 0.5255(3) 0.0406(16) Uani 1 1 d . . . . .
H51A H 0.287722 1.049411 0.512375 0.049 Uiso 1 1 calc R U . . .
H51B H 0.295361 1.117881 0.535047 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2429(2) 1.0684(3) 0.5767(3) 0.0372(15) Uani 1 1 d . . . . .
C47 C 0.2728(3) 1.0626(3) 0.6291(3) 0.0509(19) Uani 1 1 d . . . . .
H47 H 0.310137 1.073242 0.634565 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2478(3) 1.0411(3) 0.6735(3) 0.0509(19) Uani 1 1 d . . . . .
H48 H 0.267896 1.036678 0.709868 0.061 Uiso 1 1 calc R U . . .
C49 C 0.1940(3) 1.0262(3) 0.6653(3) 0.0478(18) Uani 1 1 d . . . . .
H49 H 0.176410 1.010550 0.695391 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1659(3) 1.0342(3) 0.6124(3) 0.0426(16) Uani 1 1 d . . . . .
H50 H 0.128106 1.025551 0.606813 0.051 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41713(7) 1.05554(7) 0.54947(10) 0.0548(5) Uani 1 1 d . . . . .
Cl1 Cl 0.05017(8) 0.92686(9) 0.62785(10) 0.0606(5) Uani 1 1 d . . . . .
Cl3 Cl 0.28756(6) 1.25700(7) 0.36467(6) 0.0353(3) Uani 1 1 d . . . . .
Fe1 Fe 0.24700(3) 0.86443(3) 0.42210(3) 0.02003(19) Uani 1 1 d . . . . .
Fe2 Fe 0.39341(3) 0.78038(3) 0.54786(4) 0.0258(2) Uani 1 1 d . . . . .
Fe3 Fe 0.15315(3) 1.04948(4) 0.48365(4) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.33231(18) 0.83215(19) 0.52004(19) 0.0232(10) Uani 1 1 d . . . . .
N2 N 0.15471(18) 0.7886(2) 0.4574(2) 0.0262(10) Uani 1 1 d . . . . .
N3 N 0.2026(2) 0.9761(2) 0.4737(2) 0.0340(12) Uani 1 1 d . . . . .
N4 N 0.19734(18) 0.88265(19) 0.35232(19) 0.0240(10) Uani 1 1 d . . . . .
N5 N 0.21299(19) 0.8686(2) 0.3017(2) 0.0279(10) Uani 1 1 d . . . . .
N8 N 0.26815(18) 0.78748(19) 0.38627(19) 0.0233(10) Uani 1 1 d . . . . .
N9 N 0.2777(2) 0.7868(2) 0.3319(2) 0.0299(11) Uani 1 1 d . . . . .
N6 N 0.30341(18) 0.9079(2) 0.3859(2) 0.0281(11) Uani 1 1 d . . . . .
N7 N 0.30962(19) 0.8945(2) 0.3319(2) 0.0309(11) Uani 1 1 d . . . . .
N13 N 0.41225(18) 0.7818(2) 0.4699(2) 0.0317(11) Uani 1 1 d . . . . .
N10 N 0.4466(2) 0.8507(2) 0.5574(2) 0.0369(12) Uani 1 1 d . . . . .
N12 N 0.3879(2) 0.7984(2) 0.6297(2) 0.0323(11) Uani 1 1 d . . . . .
N11 N 0.45914(19) 0.7298(2) 0.5722(2) 0.0361(12) Uani 1 1 d . . . . .
N16 N 0.1518(2) 1.0657(2) 0.3949(2) 0.0348(12) Uani 1 1 d . . . . .
N15 N 0.22636(19) 1.1062(2) 0.4793(2) 0.0319(11) Uani 1 1 d . . . . .
N14 N 0.11931(19) 1.1383(2) 0.4811(2) 0.0294(11) Uani 1 1 d . . . . .
N17 N 0.1900(2) 1.0539(2) 0.5685(2) 0.0332(11) Uani 1 1 d . . . . .
O8 O 0.46874(19) 1.0269(2) 0.5618(3) 0.0693(18) Uani 1 1 d . . . . .
O9 O 0.4171(3) 1.0956(4) 0.5054(4) 0.103(3) Uani 1 1 d . . . . .
O7 O 0.37565(19) 1.0108(2) 0.5381(3) 0.0642(16) Uani 1 1 d . . . . .
O6 O 0.4061(3) 1.0906(4) 0.5972(4) 0.116(3) Uani 1 1 d . U . . .
O3 O 0.1006(3) 0.9188(5) 0.6602(4) 0.130(4) Uani 1 1 d . . . . .
O4 O 0.0575(3) 0.9141(3) 0.5698(3) 0.089(2) Uani 1 1 d . . . . .
O5 O 0.0120(3) 0.8854(3) 0.6452(3) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.0320(3) 0.9870(3) 0.6322(4) 0.109(3) Uani 1 1 d . . . . .
O11 O 0.3161(2) 1.2250(3) 0.4113(3) 0.0678(17) Uani 1 1 d . . . . .
O13 O 0.3138(2) 1.3149(2) 0.3621(2) 0.0575(14) Uani 1 1 d . . . . .
O12 O 0.2870(3) 1.2258(4) 0.3144(3) 0.103(3) Uani 1 1 d . U . . .
O10 O 0.2336(2) 1.2647(3) 0.3772(3) 0.0726(17) Uani 1 1 d . . . . .
O1 O 0.08794(18) 1.0094(2) 0.4883(2) 0.0507(13) Uani 1 1 d . . . . .
H1A H 0.094151 0.975922 0.504887 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.558(8) . ?
B1 N9 1.533(8) . ?
B1 N7 1.540(9) . ?
C1 Fe1 1.882(6) . ?
C1 N1 1.162(7) . ?
C2 Fe1 1.887(5) . ?
C2 N2 1.162(7) . ?
C3 Fe1 1.865(6) . ?
C3 N3 1.156(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C4 N4 1.329(7) . ?
C5 C6 1.374(9) . ?
C5 C7 1.509(8) . ?
C6 H6 0.9500 . ?
C6 N5 1.347(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.405(8) . ?
C12 N8 1.334(7) . ?
C13 C14 1.376(9) . ?
C13 C15 1.510(8) . ?
C14 H14 0.9500 . ?
C14 N9 1.345(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(9) . ?
C8 N6 1.338(8) . ?
C9 C10 1.379(11) . ?
C9 C11 1.510(9) . ?
C10 H10 0.9500 . ?
C10 N7 1.353(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.373(10) . ?
C33 N13 1.330(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.396(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(9) . ?
C29 C28 1.486(9) . ?
C29 N13 1.343(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N10 1.488(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(10) . ?
C22 N10 1.489(9) . ?
C23 C24 1.367(11) . ?
C23 N12 1.355(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(10) . ?
C27 H27 0.9500 . ?
C27 N12 1.328(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.475(10) . ?
C16 N10 1.502(8) . ?
C17 C18 1.409(9) . ?
C17 N11 1.345(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.350(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(9) . ?
C21 H21 0.9500 . ?
C21 N11 1.347(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.365(10) . ?
C45 N16 1.345(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(13) . ?
C43 H43 0.9500 . ?
C43 C42 1.397(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(10) . ?
C41 C40 1.499(10) . ?
C41 N16 1.334(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N15 1.477(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.504(8) . ?
C39 N15 1.508(7) . ?
C38 C37 1.373(8) . ?
C38 N14 1.347(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.370(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(9) . ?
C34 H34 0.9500 . ?
C34 N14 1.331(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C46 1.490(10) . ?
C51 N15 1.494(8) . ?
C46 C47 1.380(10) . ?
C46 N17 1.342(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.364(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(10) . ?
C50 H50 0.9500 . ?
C50 N17 1.341(9) . ?
Cl2 O8 1.425(5) . ?
Cl2 O9 1.371(7) . ?
Cl2 O7 1.426(5) . ?
Cl2 O6 1.431(8) . ?
Cl1 O3 1.398(7) . ?
Cl1 O4 1.446(7) . ?
Cl1 O5 1.413(6) . ?
Cl1 O2 1.406(7) . ?
Cl3 O11 1.429(5) . ?
Cl3 O13 1.434(5) . ?
Cl3 O12 1.380(6) . ?
Cl3 O10 1.419(6) . ?
Fe1 N4 1.986(4) . ?
Fe1 N8 1.995(4) . ?
Fe1 N6 1.980(5) . ?
Fe2 N1 1.946(5) . ?
Fe2 N2 1.924(5) 7_566 ?
Fe2 N13 1.974(5) . ?
Fe2 N10 2.027(5) . ?
Fe2 N12 2.014(5) . ?
Fe2 N11 2.000(5) . ?
Fe3 N3 2.058(5) . ?
Fe3 N16 2.145(5) . ?
Fe3 N15 2.217(5) . ?
Fe3 N14 2.123(5) . ?
Fe3 N17 2.119(5) . ?
Fe3 O1 1.859(5) . ?
N4 N5 1.349(7) . ?
N8 N9 1.347(7) . ?
N6 N7 1.348(7) . ?
O1 H1A 0.8400 . ?

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 112.0 . . ?
N9 B1 H1 112.0 . . ?
N9 B1 N5 105.3(5) . . ?
N9 B1 N7 108.6(5) . . ?
N7 B1 H1 112.0 . . ?
N7 B1 N5 106.5(5) . . ?
N1 C1 Fe1 172.0(5) . . ?
N2 C2 Fe1 169.2(5) . . ?
N3 C3 Fe1 173.4(5) . . ?
C5 C4 H4 124.8 . . ?
N4 C4 H4 124.8 . . ?
N4 C4 C5 110.5(5) . . ?
C4 C5 C7 127.3(6) . . ?
C6 C5 C4 104.4(5) . . ?
C6 C5 C7 128.3(6) . . ?
C5 C6 H6 125.6 . . ?
N5 C6 C5 108.8(6) . . ?
N5 C6 H6 125.6 . . ?
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 125.0 . . ?
N8 C12 H12 125.0 . . ?
N8 C12 C13 110.0(5) . . ?
C12 C13 C15 126.2(6) . . ?
C14 C13 C12 104.2(5) . . ?
C14 C13 C15 129.6(6) . . ?
C13 C14 H14 125.5 . . ?
N9 C14 C13 109.0(5) . . ?
N9 C14 H14 125.5 . . ?
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 124.3 . . ?
N6 C8 H8 124.3 . . ?
N6 C8 C9 111.4(6) . . ?
C8 C9 C11 128.2(7) . . ?
C10 C9 C8 103.5(6) . . ?
C10 C9 C11 128.3(7) . . ?
C9 C10 H10 125.3 . . ?
N7 C10 C9 109.5(6) . . ?
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 118.7 . . ?
N13 C33 H33 118.7 . . ?
N13 C33 C32 122.5(7) . . ?
C33 C32 H32 121.3 . . ?
C33 C32 C31 117.4(7) . . ?
C31 C32 H32 121.3 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C31 C30 H30 121.1 . . ?
C29 C30 C31 117.8(7) . . ?
C29 C30 H30 121.1 . . ?
C30 C29 C28 122.4(6) . . ?
N13 C29 C30 121.6(6) . . ?
N13 C29 C28 115.8(5) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
C29 C28 N10 109.1(5) . . ?
H28A C28 H28B 108.3 . . ?
N10 C28 H28A 109.9 . . ?
N10 C28 H28B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
N10 C22 H22A 109.8 . . ?
N10 C22 H22B 109.8 . . ?
N10 C22 C23 109.3(5) . . ?
C24 C23 C22 124.4(6) . . ?
N12 C23 C22 114.6(6) . . ?
N12 C23 C24 120.9(6) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(8) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(7) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 118.5 . . ?
N12 C27 C26 122.9(6) . . ?
N12 C27 H27 118.5 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C17 C16 N10 113.8(5) . . ?
N10 C16 H16A 108.8 . . ?
N10 C16 H16B 108.8 . . ?
C18 C17 C16 122.0(6) . . ?
N11 C17 C16 116.7(5) . . ?
N11 C17 C18 121.3(7) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.3(7) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.8 . . ?
N11 C21 C20 122.3(7) . . ?
N11 C21 H21 118.8 . . ?
C44 C45 H45 119.2 . . ?
N16 C45 H45 119.2 . . ?
N16 C45 C44 121.6(7) . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.4(8) . . ?
C43 C44 H44 120.3 . . ?
C44 C43 H43 120.6 . . ?
C44 C43 C42 118.7(8) . . ?
C42 C43 H43 120.6 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 119.1(8) . . ?
C41 C42 H42 120.5 . . ?
C42 C41 C40 122.6(7) . . ?
N16 C41 C42 120.9(7) . . ?
N16 C41 C40 116.4(6) . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N15 C40 C41 110.5(5) . . ?
N15 C40 H40A 109.6 . . ?
N15 C40 H40B 109.6 . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 N15 111.8(5) . . ?
N15 C39 H39A 109.3 . . ?
N15 C39 H39B 109.3 . . ?
C37 C38 C39 121.2(5) . . ?
N14 C38 C39 116.1(5) . . ?
N14 C38 C37 122.4(5) . . ?
C38 C37 H37 120.7 . . ?
C38 C37 C36 118.6(6) . . ?
C36 C37 H37 120.7 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 H36 120.2 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.0(6) . . ?
C34 C35 H35 120.5 . . ?
C35 C34 H34 119.1 . . ?
N14 C34 C35 121.8(6) . . ?
N14 C34 H34 119.1 . . ?
H51A C51 H51B 108.1 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 N15 110.6(5) . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
C47 C46 C51 122.1(6) . . ?
N17 C46 C51 116.6(6) . . ?
N17 C46 C47 121.0(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(7) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(7) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.5(7) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 118.9 . . ?
N17 C50 C49 122.2(7) . . ?
N17 C50 H50 118.9 . . ?
O8 Cl2 O7 110.1(3) . . ?
O8 Cl2 O6 109.3(5) . . ?
O9 Cl2 O8 110.9(4) . . ?
O9 Cl2 O7 111.4(5) . . ?
O9 Cl2 O6 106.4(6) . . ?
O7 Cl2 O6 108.6(4) . . ?
O3 Cl1 O4 107.1(6) . . ?
O3 Cl1 O5 110.0(5) . . ?
O3 Cl1 O2 110.6(6) . . ?
O5 Cl1 O4 108.9(4) . . ?
O2 Cl1 O4 109.5(5) . . ?
O2 Cl1 O5 110.6(4) . . ?
O11 Cl3 O13 106.6(3) . . ?
O12 Cl3 O11 112.4(5) . . ?
O12 Cl3 O13 111.1(4) . . ?
O12 Cl3 O10 109.6(4) . . ?
O10 Cl3 O11 106.5(4) . . ?
O10 Cl3 O13 110.4(4) . . ?
C1 Fe1 C2 94.2(2) . . ?
C1 Fe1 N4 176.2(2) . . ?
C1 Fe1 N8 89.1(2) . . ?
C1 Fe1 N6 90.4(2) . . ?
C2 Fe1 N4 89.0(2) . . ?
C2 Fe1 N8 87.3(2) . . ?
C2 Fe1 N6 174.1(2) . . ?
C3 Fe1 C1 92.6(2) . . ?
C3 Fe1 C2 89.2(2) . . ?
C3 Fe1 N4 89.5(2) . . ?
C3 Fe1 N8 176.2(2) . . ?
C3 Fe1 N6 94.2(2) . . ?
N4 Fe1 N8 88.89(18) . . ?
N6 Fe1 N4 86.31(19) . . ?
N6 Fe1 N8 89.07(19) . . ?
N1 Fe2 N13 86.29(19) . . ?
N1 Fe2 N10 93.54(19) . . ?
N1 Fe2 N12 94.1(2) . . ?
N1 Fe2 N11 175.9(2) . . ?
N2 Fe2 N1 89.26(18) 7_566 . ?
N2 Fe2 N13 99.7(2) 7_566 . ?
N2 Fe2 N10 176.7(2) 7_566 . ?
N2 Fe2 N12 95.9(2) 7_566 . ?
N2 Fe2 N11 93.38(19) 7_566 . ?
N13 Fe2 N10 82.3(2) . . ?
N13 Fe2 N12 164.4(2) . . ?
N13 Fe2 N11 90.1(2) . . ?
N12 Fe2 N10 82.1(2) . . ?
N11 Fe2 N10 83.9(2) . . ?
N11 Fe2 N12 88.7(2) . . ?
N3 Fe3 N16 87.3(2) . . ?
N3 Fe3 N15 86.06(18) . . ?
N3 Fe3 N14 163.1(2) . . ?
N3 Fe3 N17 87.3(2) . . ?
N16 Fe3 N15 76.9(2) . . ?
N14 Fe3 N16 82.07(18) . . ?
N14 Fe3 N15 78.78(18) . . ?
N17 Fe3 N16 152.7(2) . . ?
N17 Fe3 N15 76.1(2) . . ?
N17 Fe3 N14 96.18(18) . . ?
O1 Fe3 N3 99.9(2) . . ?
O1 Fe3 N16 103.4(2) . . ?
O1 Fe3 N15 174.1(2) . . ?
O1 Fe3 N14 95.4(2) . . ?
O1 Fe3 N17 103.9(2) . . ?
C1 N1 Fe2 151.8(4) . . ?
C2 N2 Fe2 159.8(4) . 7_566 ?
C3 N3 Fe3 163.2(5) . . ?
C4 N4 Fe1 133.4(4) . . ?
C4 N4 N5 107.2(4) . . ?
N5 N4 Fe1 119.1(3) . . ?
C6 N5 B1 131.9(5) . . ?
C6 N5 N4 109.1(5) . . ?
N4 N5 B1 119.0(4) . . ?
C12 N8 Fe1 131.1(4) . . ?
C12 N8 N9 107.3(4) . . ?
N9 N8 Fe1 120.6(3) . . ?
C14 N9 B1 131.6(5) . . ?
C14 N9 N8 109.6(5) . . ?
N8 N9 B1 117.9(4) . . ?
C8 N6 Fe1 134.3(4) . . ?
C8 N6 N7 106.7(5) . . ?
N7 N6 Fe1 118.9(4) . . ?
C10 N7 B1 130.9(6) . . ?
N6 N7 B1 120.0(5) . . ?
N6 N7 C10 108.9(5) . . ?
C33 N13 C29 120.0(6) . . ?
C33 N13 Fe2 126.0(5) . . ?
C29 N13 Fe2 114.0(4) . . ?
C28 N10 C22 112.1(5) . . ?
C28 N10 C16 110.8(5) . . ?
C28 N10 Fe2 106.3(4) . . ?
C22 N10 C16 111.6(6) . . ?
C22 N10 Fe2 105.7(4) . . ?
C16 N10 Fe2 110.1(4) . . ?
C23 N12 Fe2 113.4(4) . . ?
C27 N12 C23 118.5(6) . . ?
C27 N12 Fe2 128.1(4) . . ?
C17 N11 C21 118.6(5) . . ?
C17 N11 Fe2 115.3(4) . . ?
C21 N11 Fe2 126.0(4) . . ?
C45 N16 Fe3 123.0(5) . . ?
C41 N16 C45 120.3(6) . . ?
C41 N16 Fe3 116.3(5) . . ?
C40 N15 C39 112.1(5) . . ?
C40 N15 C51 111.8(5) . . ?
C40 N15 Fe3 108.0(4) . . ?
C39 N15 Fe3 109.2(3) . . ?
C51 N15 C39 108.6(5) . . ?
C51 N15 Fe3 107.1(4) . . ?
C38 N14 Fe3 116.6(4) . . ?
C34 N14 C38 118.6(5) . . ?
C34 N14 Fe3 122.4(4) . . ?
C46 N17 Fe3 116.6(4) . . ?
C50 N17 C46 119.2(6) . . ?
C50 N17 Fe3 123.4(5) . . ?
Fe3 O1 H1A 109.5 . . ?

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 -0.1(6) . . . . ?
C4 N4 N5 B1 177.5(5) . . . . ?
C4 N4 N5 C6 -1.8(6) . . . . ?
C5 C4 N4 Fe1 -171.0(4) . . . . ?
C5 C4 N4 N5 1.7(6) . . . . ?
C5 C6 N5 B1 -178.0(6) . . . . ?
C5 C6 N5 N4 1.1(6) . . . . ?
C7 C5 C6 N5 -179.5(6) . . . . ?
C12 C13 C14 N9 -0.3(7) . . . . ?
C12 N8 N9 B1 170.4(5) . . . . ?
C12 N8 N9 C14 0.4(6) . . . . ?
C13 C12 N8 Fe1 167.4(4) . . . . ?
C13 C12 N8 N9 -0.6(6) . . . . ?
C13 C14 N9 B1 -168.1(6) . . . . ?
C13 C14 N9 N8 -0.1(7) . . . . ?
C15 C13 C14 N9 178.3(7) . . . . ?
C8 C9 C10 N7 0.0(7) . . . . ?
C8 N6 N7 B1 -175.0(5) . . . . ?
C8 N6 N7 C10 0.5(6) . . . . ?
C9 C8 N6 Fe1 -175.8(4) . . . . ?
C9 C8 N6 N7 -0.5(6) . . . . ?
C9 C10 N7 B1 174.5(6) . . . . ?
C9 C10 N7 N6 -0.3(7) . . . . ?
C11 C9 C10 N7 -178.8(7) . . . . ?
C33 C32 C31 C30 1.3(10) . . . . ?
C32 C33 N13 C29 -0.6(9) . . . . ?
C32 C33 N13 Fe2 176.5(5) . . . . ?
C32 C31 C30 C29 -2.1(9) . . . . ?
C31 C30 C29 C28 -174.5(6) . . . . ?
C31 C30 C29 N13 1.6(9) . . . . ?
C30 C29 C28 N10 -157.3(5) . . . . ?
C30 C29 N13 C33 -0.2(8) . . . . ?
C30 C29 N13 Fe2 -177.7(4) . . . . ?
C29 C28 N10 C22 -152.0(5) . . . . ?
C29 C28 N10 C16 82.7(6) . . . . ?
C29 C28 N10 Fe2 -36.9(5) . . . . ?
C28 C29 N13 C33 176.0(5) . . . . ?
C28 C29 N13 Fe2 -1.5(6) . . . . ?
C22 C23 C24 C25 175.5(9) . . . . ?
C22 C23 N12 C27 -176.8(6) . . . . ?
C22 C23 N12 Fe2 4.5(8) . . . . ?
C23 C22 N10 C28 156.3(6) . . . . ?
C23 C22 N10 C16 -78.8(7) . . . . ?
C23 C22 N10 Fe2 40.9(7) . . . . ?
C23 C24 C25 C26 0.7(17) . . . . ?
C24 C23 N12 C27 -1.2(11) . . . . ?
C24 C23 N12 Fe2 -179.9(7) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C25 C26 C27 N12 -0.3(12) . . . . ?
C26 C27 N12 C23 1.2(10) . . . . ?
C26 C27 N12 Fe2 179.7(5) . . . . ?
C16 C17 C18 C19 -177.1(8) . . . . ?
C16 C17 N11 C21 175.6(7) . . . . ?
C16 C17 N11 Fe2 -4.5(9) . . . . ?
C17 C16 N10 C28 -119.8(7) . . . . ?
C17 C16 N10 C22 114.6(7) . . . . ?
C17 C16 N10 Fe2 -2.5(9) . . . . ?
C17 C18 C19 C20 0.7(12) . . . . ?
C18 C17 N11 C21 -1.8(10) . . . . ?
C18 C17 N11 Fe2 178.0(5) . . . . ?
C18 C19 C20 C21 0.0(12) . . . . ?
C19 C20 C21 N11 -1.7(11) . . . . ?
C20 C21 N11 C17 2.6(10) . . . . ?
C20 C21 N11 Fe2 -177.3(5) . . . . ?
C45 C44 C43 C42 1.0(12) . . . . ?
C44 C45 N16 C41 1.3(9) . . . . ?
C44 C45 N16 Fe3 173.3(5) . . . . ?
C44 C43 C42 C41 -1.1(12) . . . . ?
C43 C42 C41 C40 177.6(7) . . . . ?
C43 C42 C41 N16 1.2(11) . . . . ?
C42 C41 C40 N15 151.1(6) . . . . ?
C42 C41 N16 C45 -1.3(9) . . . . ?
C42 C41 N16 Fe3 -173.8(5) . . . . ?
C41 C40 N15 C39 -83.0(6) . . . . ?
C41 C40 N15 C51 154.8(5) . . . . ?
C41 C40 N15 Fe3 37.3(5) . . . . ?
C40 C41 N16 C45 -177.9(5) . . . . ?
C40 C41 N16 Fe3 9.6(7) . . . . ?
C39 C38 C37 C36 -176.0(6) . . . . ?
C39 C38 N14 C34 176.7(5) . . . . ?
C39 C38 N14 Fe3 -20.3(7) . . . . ?
C38 C39 N15 C40 93.8(6) . . . . ?
C38 C39 N15 C51 -142.2(5) . . . . ?
C38 C39 N15 Fe3 -25.8(6) . . . . ?
C38 C37 C36 C35 0.4(10) . . . . ?
C37 C38 N14 C34 1.5(9) . . . . ?
C37 C38 N14 Fe3 164.5(5) . . . . ?
C37 C36 C35 C34 -0.3(11) . . . . ?
C36 C35 C34 N14 0.8(10) . . . . ?
C35 C34 N14 C38 -1.4(9) . . . . ?
C35 C34 N14 Fe3 -163.3(5) . . . . ?
C51 C46 C47 C48 -173.6(6) . . . . ?
C51 C46 N17 C50 175.2(5) . . . . ?
C51 C46 N17 Fe3 5.3(6) . . . . ?
C46 C51 N15 C40 -155.1(5) . . . . ?
C46 C51 N15 C39 80.8(6) . . . . ?
C46 C51 N15 Fe3 -37.0(5) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C46 N17 C50 0.8(8) . . . . ?
C47 C46 N17 Fe3 -169.1(5) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C48 C49 C50 N17 2.7(9) . . . . ?
C49 C50 N17 C46 -2.5(8) . . . . ?
C49 C50 N17 Fe3 166.7(4) . . . . ?
Fe1 C2 N2 Fe2 31(3) . . . 7_566 ?
Fe1 N4 N5 B1 -8.5(6) . . . . ?
Fe1 N4 N5 C6 172.2(4) . . . . ?
Fe1 N8 N9 B1 0.8(6) . . . . ?
Fe1 N8 N9 C14 -169.1(4) . . . . ?
Fe1 N6 N7 B1 1.2(6) . . . . ?
Fe1 N6 N7 C10 176.7(4) . . . . ?
N2 C2 Fe1 C1 -132(2) . . . . ?
N2 C2 Fe1 C3 135(2) . . . . ?
N2 C2 Fe1 N4 46(2) . . . . ?
N2 C2 Fe1 N8 -43(2) . . . . ?
N4 C4 C5 C6 -1.0(6) . . . . ?
N4 C4 C5 C7 178.4(6) . . . . ?
N5 B1 N9 C14 108.7(7) . . . . ?
N5 B1 N9 N8 -58.6(6) . . . . ?
N5 B1 N7 C10 -118.6(6) . . . . ?
N5 B1 N7 N6 55.8(6) . . . . ?
N8 C12 C13 C14 0.6(7) . . . . ?
N8 C12 C13 C15 -178.1(7) . . . . ?
N9 B1 N5 C6 -116.9(6) . . . . ?
N9 B1 N5 N4 64.0(6) . . . . ?
N9 B1 N7 C10 128.4(6) . . . . ?
N9 B1 N7 N6 -57.2(6) . . . . ?
N6 C8 C9 C10 0.3(7) . . . . ?
N6 C8 C9 C11 179.1(6) . . . . ?
N7 B1 N5 C6 127.9(6) . . . . ?
N7 B1 N5 N4 -51.2(6) . . . . ?
N7 B1 N9 C14 -137.6(6) . . . . ?
N7 B1 N9 N8 55.2(6) . . . . ?
N13 C33 C32 C31 0.1(9) . . . . ?
N13 C29 C28 N10 26.5(7) . . . . ?
N10 C22 C23 C24 153.6(9) . . . . ?
N10 C22 C23 N12 -30.9(9) . . . . ?
N10 C16 C17 C18 -177.9(7) . . . . ?
N10 C16 C17 N11 4.6(11) . . . . ?
N12 C23 C24 C25 0.2(15) . . . . ?
N11 C17 C18 C19 0.2(11) . . . . ?
N16 C45 C44 C43 -1.2(11) . . . . ?
N16 C41 C40 N15 -32.4(7) . . . . ?
N15 C39 C38 C37 -153.5(6) . . . . ?
N15 C39 C38 N14 31.2(8) . . . . ?
N15 C51 C46 C47 -163.0(5) . . . . ?
N15 C51 C46 N17 22.6(7) . . . . ?
N14 C38 C37 C36 -1.0(10) . . . . ?
N17 C46 C47 C48 0.5(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 276 electrons were 
found in a volume of 1504Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
2.0[CH3CH2OH], 1.75[], 1[], 0.25[], 1[CH3OH] per Asymmetric Unit 
which account for 280 electrons 
per unit cell.
;
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 -0.165 0.250 291 69 '3.333 H20'
2 0.500 0.165 0.750 291 69 '3.333 H20'
3 0.692 0.058 0.232 19 0 ' '
4 0.308 0.058 0.268 19 0 ' '
5 0.000 0.335 0.250 291 69 '3.333 H20'
6 1.000 0.240 0.750 47 0 ' '
7 0.500 0.259 0.250 47 0 ' '
8 0.191 0.442 0.733 20 0 ' '
9 0.809 0.442 0.767 19 0 ' '
10 0.000 0.666 0.750 290 69 '3.5 H20'
11 0.192 0.558 0.232 19 0 ' '
12 0.808 0.558 0.268 19 0 ' '
13 0.500 0.740 0.750 47 0 ' '
14 0.000 0.759 0.250 47 0 ' '
15 0.692 0.941 0.732 19 0 ' '
16 0.308 0.941 0.768 19 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150624n_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126720'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3-298K
_chemical_formula_moiety         'C102 H106 B2 Fe6 N34 O2, 6(Cl O4)'
_chemical_formula_sum            'C102 H106 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2793.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.260(3)
_cell_length_b                   22.226(3)
_cell_length_c                   24.363(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.680(2)
_cell_angle_gamma                90
_cell_volume                     13585(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.366
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.431
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10571
_reflns_number_total             16367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         16367
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.040
_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)+(0.1255P)²+22.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2318
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 Cl1-O5 = Cl1-O3 = Cl1-O2
 1.44 with sigma of 0.01
 O4-O1
 2.8 with sigma of 0.01
 O4-H1A
 2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O13A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl3A) = Uanis(Cl3)
4. Others
 Sof(O11A)=Sof(O13A)=Sof(O10A)=Sof(O12A)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O10)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B), C16(H16A,H16B), C40(H40A,H40B), C39(H39A,
 H39B), C46(H46A,H46B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C12(H12), C10(H10), C8(H8), C33(H33), C32(H32),
 C31(H31), C30(H30), C25(H25), C24(H24), C23(H23), C22(H22), C18(H18), C19(H19),
  C20(H20), C21(H21), C45(H45), C44(H44), C43(H43), C42(H42), C37(H37),
 C36(H36), C35(H35), C34(H34), C48(H48), C49(H49), C50(H50), C51(H51)
5.d Tetrahedral OH refined with riding coordinates:
 O1(H1A)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2688(2) 0.8480(3) 0.3003(2) 0.0622(13) Uani 1 1 d . . . . .
H1 H 0.276336 0.843332 0.262008 0.075 Uiso 1 1 calc R U . . .
C1 C 0.29536(14) 0.84772(14) 0.48290(16) 0.0420(8) Uani 1 1 d . . . . .
C2 C 0.19160(14) 0.82211(15) 0.45061(14) 0.0407(7) Uani 1 1 d . . . . .
C3 C 0.22220(15) 0.93455(16) 0.45460(16) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.14451(16) 0.89900(18) 0.34466(18) 0.0528(9) Uani 1 1 d . . . . .
H4 H 0.123957 0.910838 0.372053 0.063 Uiso 1 1 calc R U . . .
C5 C 0.12620(19) 0.8967(2) 0.2889(2) 0.0662(12) Uani 1 1 d . . . . .
C6 C 0.1692(2) 0.8764(2) 0.26457(19) 0.0663(12) Uani 1 1 d . . . . .
H6 H 0.169466 0.869171 0.227011 0.080 Uiso 1 1 calc R U . . .
C7 C 0.0703(2) 0.9099(4) 0.2621(3) 0.102(2) Uani 1 1 d . . . . .
H7A H 0.044862 0.894390 0.284891 0.153 Uiso 1 1 calc R U . . .
H7B H 0.064878 0.891121 0.226422 0.153 Uiso 1 1 calc R U . . .
H7C H 0.065612 0.952612 0.258022 0.153 Uiso 1 1 calc R U . . .
C14 C 0.26619(17) 0.73101(17) 0.40276(18) 0.0532(9) Uani 1 1 d . . . . .
H14 H 0.260969 0.718230 0.438078 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2752(2) 0.6927(2) 0.3592(2) 0.0692(12) Uani 1 1 d . . . . .
C12 C 0.2806(2) 0.7313(2) 0.3159(2) 0.0737(14) Uani 1 1 d . . . . .
H12 H 0.287101 0.719628 0.280676 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2768(3) 0.6248(2) 0.3611(3) 0.110(2) Uani 1 1 d . . . . .
H15A H 0.311532 0.611154 0.354224 0.165 Uiso 1 1 calc R U . . .
H15B H 0.250481 0.608879 0.333307 0.165 Uiso 1 1 calc R U . . .
H15C H 0.269569 0.611308 0.396840 0.165 Uiso 1 1 calc R U . . .
C10 C 0.33407(18) 0.9529(2) 0.4003(2) 0.0654(12) Uani 1 1 d . . . . .
H10 H 0.338382 0.970205 0.435348 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3621(2) 0.9703(3) 0.3573(3) 0.0838(16) Uani 1 1 d . . . . .
C8 C 0.3430(2) 0.9323(3) 0.3148(3) 0.0827(17) Uani 1 1 d . . . . .
H8 H 0.354077 0.932164 0.279757 0.099 Uiso 1 1 calc R U . . .
C11 C 0.4045(3) 1.0191(4) 0.3582(4) 0.139(3) Uani 1 1 d . . . . .
H11A H 0.387729 1.057373 0.350459 0.208 Uiso 1 1 calc R U . . .
H11B H 0.427724 1.010401 0.330627 0.208 Uiso 1 1 calc R U . . .
H11C H 0.424912 1.020155 0.393950 0.208 Uiso 1 1 calc R U . . .
C33 C 0.40276(18) 0.7454(2) 0.4219(2) 0.0696(12) Uani 1 1 d . . . . .
H33 H 0.386257 0.709361 0.429357 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4161(2) 0.7551(3) 0.3695(3) 0.0906(17) Uani 1 1 d . . . . .
H32 H 0.408541 0.726816 0.341566 0.109 Uiso 1 1 calc R U . . .
C31 C 0.4412(3) 0.8084(4) 0.3601(3) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.450887 0.816196 0.325098 0.121 Uiso 1 1 calc R U . . .
C30 C 0.4519(2) 0.8496(3) 0.4006(3) 0.0920(18) Uani 1 1 d . . . . .
H30 H 0.469153 0.885312 0.393805 0.110 Uiso 1 1 calc R U . . .
C29 C 0.43684(17) 0.8377(2) 0.4521(2) 0.0687(13) Uani 1 1 d . . . . .
C28 C 0.4430(2) 0.8822(2) 0.4980(2) 0.0741(14) Uani 1 1 d . . . . .
H28A H 0.412620 0.909249 0.494711 0.089 Uiso 1 1 calc R U . . .
H28B H 0.474888 0.906004 0.495913 0.089 Uiso 1 1 calc R U . . .
C27 C 0.4296(3) 0.8896(3) 0.5973(3) 0.0873(16) Uani 1 1 d . . . . .
H27A H 0.459164 0.914871 0.612007 0.105 Uiso 1 1 calc R U . . .
H27B H 0.400781 0.915621 0.581904 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4116(3) 0.8535(3) 0.6424(2) 0.0832(16) Uani 1 1 d . . . . .
C25 C 0.4139(4) 0.8726(3) 0.6958(3) 0.139(4) Uani 1 1 d . . . . .
H25 H 0.429881 0.909121 0.706509 0.167 Uiso 1 1 calc R U . . .
C24 C 0.3923(5) 0.8368(4) 0.7334(3) 0.152(4) Uani 1 1 d . . . . .
H24 H 0.394042 0.849149 0.770020 0.183 Uiso 1 1 calc R U . . .
C23 C 0.3686(3) 0.7843(3) 0.7181(3) 0.102(2) Uani 1 1 d . . . . .
H23 H 0.353120 0.760757 0.743468 0.122 Uiso 1 1 calc R U . . .
C22 C 0.3677(2) 0.7665(2) 0.6644(2) 0.0698(12) Uani 1 1 d . . . . .
H22 H 0.352276 0.729723 0.653686 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5016(2) 0.8257(3) 0.5674(3) 0.099(2) Uani 1 1 d . . . . .
H16A H 0.522708 0.833635 0.537318 0.119 Uiso 1 1 calc R U . . .
H16B H 0.518063 0.847041 0.599639 0.119 Uiso 1 1 calc R U . . .
C17 C 0.50368(19) 0.7598(3) 0.5795(2) 0.0803(15) Uani 1 1 d . . . . .
C18 C 0.5514(2) 0.7317(4) 0.6006(3) 0.114(3) Uani 1 1 d . . . . .
H18 H 0.582219 0.754227 0.609645 0.137 Uiso 1 1 calc R U . . .
C19 C 0.5522(3) 0.6704(5) 0.6077(4) 0.126(3) Uani 1 1 d . . . . .
H19 H 0.583523 0.651155 0.621747 0.151 Uiso 1 1 calc R U . . .
C20 C 0.5070(3) 0.6382(3) 0.5940(3) 0.106(2) Uani 1 1 d . . . . .
H20 H 0.506766 0.596706 0.599043 0.128 Uiso 1 1 calc R U . . .
C21 C 0.4620(2) 0.6677(3) 0.5727(3) 0.0845(16) Uani 1 1 d . . . . .
H21 H 0.431377 0.645251 0.562368 0.101 Uiso 1 1 calc R U . . .
C45 C 0.1127(3) 1.0552(2) 0.3578(2) 0.0815(15) Uani 1 1 d . . . . .
H45 H 0.082315 1.037987 0.369415 0.098 Uiso 1 1 calc R U . . .
C44 C 0.1126(5) 1.0695(4) 0.3028(3) 0.127(3) Uani 1 1 d . . . . .
H44 H 0.082881 1.061638 0.277486 0.153 Uiso 1 1 calc R U . . .
C43 C 0.1559(5) 1.0947(4) 0.2867(3) 0.146(4) Uani 1 1 d . . . . .
H43 H 0.156463 1.105125 0.249791 0.175 Uiso 1 1 calc R U . . .
C42 C 0.2016(4) 1.1059(4) 0.3255(3) 0.124(3) Uani 1 1 d . . . . .
H42 H 0.232201 1.123284 0.314593 0.148 Uiso 1 1 calc R U . . .
C41 C 0.1989(3) 1.0900(2) 0.3801(2) 0.0805(16) Uani 1 1 d . . . . .
C40 C 0.2447(2) 1.0971(2) 0.4234(3) 0.0815(16) Uani 1 1 d . . . . .
H40A H 0.266012 1.131251 0.414574 0.098 Uiso 1 1 calc R U . . .
H40B H 0.266955 1.061431 0.424268 0.098 Uiso 1 1 calc R U . . .
C39 C 0.21213(19) 1.1703(2) 0.4886(2) 0.0704(13) Uani 1 1 d . . . . .
H39A H 0.232250 1.196099 0.466514 0.084 Uiso 1 1 calc R U . . .
H39B H 0.222063 1.180365 0.527149 0.084 Uiso 1 1 calc R U . . .
C38 C 0.15353(19) 1.18210(19) 0.47380(19) 0.0617(11) Uani 1 1 d . . . . .
C37 C 0.1350(3) 1.2392(2) 0.4573(3) 0.0885(17) Uani 1 1 d . . . . .
H37 H 0.158979 1.270308 0.453720 0.106 Uiso 1 1 calc R U . . .
C36 C 0.0818(3) 1.2489(3) 0.4466(3) 0.107(2) Uani 1 1 d . . . . .
H36 H 0.068851 1.286815 0.436049 0.128 Uiso 1 1 calc R U . . .
C35 C 0.0473(3) 1.2020(3) 0.4516(3) 0.098(2) Uani 1 1 d . . . . .
H35 H 0.010722 1.207734 0.444232 0.118 Uiso 1 1 calc R U . . .
C34 C 0.0675(2) 1.1464(3) 0.4676(2) 0.0743(14) Uani 1 1 d . . . . .
H34 H 0.044032 1.114734 0.471010 0.089 Uiso 1 1 calc R U . . .
C46 C 0.26626(19) 1.0858(2) 0.5249(3) 0.0798(15) Uani 1 1 d . . . . .
H46A H 0.291928 1.117614 0.534564 0.096 Uiso 1 1 calc R U . . .
H46B H 0.285314 1.051232 0.512816 0.096 Uiso 1 1 calc R U . . .
C47 C 0.2401(2) 1.0692(2) 0.5743(2) 0.0726(14) Uani 1 1 d . . . . .
C48 C 0.2682(3) 1.0651(3) 0.6269(3) 0.109(2) Uani 1 1 d . . . . .
H48 H 0.303755 1.076533 0.633033 0.130 Uiso 1 1 calc R U . . .
C49 C 0.2429(4) 1.0443(4) 0.6684(3) 0.118(3) Uani 1 1 d . . . . .
H49 H 0.261802 1.040312 0.703317 0.141 Uiso 1 1 calc R U . . .
C50 C 0.1910(4) 1.0289(3) 0.6609(3) 0.102(2) Uani 1 1 d . . . . .
H50 H 0.173971 1.015222 0.690415 0.122 Uiso 1 1 calc R U . . .
C51 C 0.1628(3) 1.0340(2) 0.6076(2) 0.0834(16) Uani 1 1 d . . . . .
H51 H 0.126872 1.024052 0.601622 0.100 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41437(7) 1.05499(7) 0.54694(12) 0.1187(7) Uani 1 1 d . . . . .
Cl1 Cl 0.04928(10) 0.92904(13) 0.63357(13) 0.1424(9) Uani 1 1 d D . . . .
Cl3 Cl 0.2912(3) 1.2592(4) 0.3640(3) 0.0681(10) Uani 0.67(2) 1 d . . P A 1
Fe1 Fe 0.24524(2) 0.86440(2) 0.42258(2) 0.03884(14) Uani 1 1 d . . . . .
Fe2 Fe 0.38859(2) 0.77834(3) 0.54171(2) 0.04845(16) Uani 1 1 d . . . . .
Fe3 Fe 0.15471(2) 1.04828(2) 0.48174(3) 0.05219(17) Uani 1 1 d . . . . .
N1 N 0.32884(12) 0.83497(14) 0.51786(14) 0.0484(7) Uani 1 1 d . . . . .
N2 N 0.15640(13) 0.79362(14) 0.46365(14) 0.0503(7) Uani 1 1 d . . . . .
N3 N 0.20386(16) 0.97648(15) 0.47246(17) 0.0639(9) Uani 1 1 d . . . . .
N4 N 0.19546(13) 0.88207(14) 0.35409(13) 0.0485(7) Uani 1 1 d . . . . .
N5 N 0.21074(14) 0.86862(15) 0.30367(13) 0.0534(8) Uani 1 1 d . . . . .
N6 N 0.26612(13) 0.78851(13) 0.38657(13) 0.0453(7) Uani 1 1 d . . . . .
N7 N 0.27511(15) 0.78802(16) 0.33253(14) 0.0562(8) Uani 1 1 d . . . . .
N18 N 0.30021(13) 0.90828(15) 0.38523(15) 0.0524(8) Uani 1 1 d . . . . .
N19 N 0.30558(14) 0.89508(18) 0.33190(15) 0.0613(9) Uani 1 1 d . . . . .
N13 N 0.41264(13) 0.78590(17) 0.46279(16) 0.0592(9) Uani 1 1 d . . . . .
N10 N 0.44680(15) 0.85034(18) 0.55206(18) 0.0695(11) Uani 1 1 d . . . . .
N12 N 0.38834(15) 0.80033(16) 0.62677(15) 0.0592(9) Uani 1 1 d . . . . .
N11 N 0.45947(15) 0.72753(19) 0.56599(18) 0.0692(11) Uani 1 1 d . . . . .
N16 N 0.15485(18) 1.06503(17) 0.39520(17) 0.0687(10) Uani 1 1 d . . . . .
N15 N 0.22643(14) 1.10632(15) 0.47928(18) 0.0625(9) Uani 1 1 d . . . . .
N14 N 0.12024(14) 1.13682(16) 0.47852(16) 0.0566(8) Uani 1 1 d . . . . .
N17 N 0.18853(17) 1.05348(16) 0.56549(17) 0.0643(9) Uani 1 1 d . . . . .
O8 O 0.4631(2) 1.0292(3) 0.5639(5) 0.218(5) Uani 1 1 d . . . . .
O7 O 0.4172(5) 1.0938(6) 0.5066(7) 0.319(8) Uani 1 1 d . . . . .
O9 O 0.37474(18) 1.0123(2) 0.5382(3) 0.143(2) Uani 1 1 d . . . . .
O6 O 0.4017(5) 1.0948(6) 0.5851(7) 0.305(8) Uani 1 1 d . . . . .
O5 O 0.0969(3) 0.9189(7) 0.6655(4) 0.292(7) Uani 1 1 d D . . . .
O3 O 0.0140(4) 0.8871(4) 0.6498(4) 0.206(4) Uani 1 1 d D . . . .
O2 O 0.0299(6) 0.9870(4) 0.6312(8) 0.373(10) Uani 1 1 d D . . . .
O11 O 0.3155(4) 1.2286(5) 0.4128(4) 0.107(4) Uani 0.67(2) 1 d . . P A 1
O12 O 0.3155(7) 1.3153(6) 0.3651(6) 0.118(4) Uani 0.67(2) 1 d . . P A 1
O13 O 0.2991(8) 1.2180(8) 0.3203(7) 0.179(7) Uani 0.67(2) 1 d . U P A 1
O10 O 0.2387(6) 1.2589(11) 0.3653(9) 0.178(9) Uani 0.67(2) 1 d . . P A 1
O1 O 0.09150(15) 1.00836(19) 0.48550(19) 0.0952(13) Uani 1 1 d D . . . .
H1A H 0.097422 0.976184 0.501510 0.143 Uiso 1 1 calc DR U . . .
O4 O 0.0659(7) 0.9232(7) 0.5623(5) 0.388(9) Uani 1 1 d D U . . .
O11A O 0.3279(8) 1.2035(11) 0.3710(19) 0.161(16) Uani 0.33(2) 1 d . . P A 2
O13A O 0.2662(14) 1.2478(15) 0.3101(8) 0.153(10) Uani 0.33(2) 1 d . U P A 2
O10A O 0.2489(17) 1.259(2) 0.3905(14) 0.19(2) Uani 0.33(2) 1 d . . P A 2
O12A O 0.3239(9) 1.2978(13) 0.3438(14) 0.111(9) Uani 0.33(2) 1 d . . P A 2
Cl3A Cl 0.2966(8) 1.2451(6) 0.3595(8) 0.0681(10) Uani 0.33(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 0.9800 . ?
B1 N5 1.547(6) . ?
B1 N7 1.545(6) . ?
B1 N19 1.545(7) . ?
C1 Fe1 1.862(4) . ?
C1 N1 1.163(5) . ?
C2 Fe1 1.844(4) . ?
C2 N2 1.165(5) . ?
C3 Fe1 1.866(4) . ?
C3 N3 1.148(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C4 N4 1.335(5) . ?
C5 C6 1.373(7) . ?
C5 C7 1.515(7) . ?
C6 H6 0.9300 . ?
C6 N5 1.344(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.401(6) . ?
C14 N6 1.337(5) . ?
C13 C12 1.377(7) . ?
C13 C15 1.509(7) . ?
C12 H12 0.9300 . ?
C12 N7 1.337(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.387(7) . ?
C10 N18 1.334(6) . ?
C9 C8 1.378(9) . ?
C9 C11 1.523(8) . ?
C8 H8 0.9300 . ?
C8 N19 1.357(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.376(8) . ?
C33 N13 1.345(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.350(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(8) . ?
C29 C28 1.488(8) . ?
C29 N13 1.344(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 N10 1.489(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.475(8) . ?
C27 N10 1.508(8) . ?
C26 C25 1.361(9) . ?
C26 N12 1.355(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.374(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.344(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.364(8) . ?
C22 H22 0.9300 . ?
C22 N12 1.338(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.493(8) . ?
C16 N10 1.496(7) . ?
C17 C18 1.402(8) . ?
C17 N11 1.335(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(8) . ?
C21 H21 0.9300 . ?
C21 N11 1.339(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.378(10) . ?
C45 N16 1.336(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.329(13) . ?
C43 H43 0.9300 . ?
C43 C42 1.427(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.385(9) . ?
C41 C40 1.481(9) . ?
C41 N16 1.333(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 N15 1.501(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.505(7) . ?
C39 N15 1.491(5) . ?
C38 C37 1.394(7) . ?
C38 N14 1.325(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.357(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.373(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(8) . ?
C34 H34 0.9300 . ?
C34 N14 1.346(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.485(8) . ?
C46 N15 1.482(7) . ?
C47 C48 1.394(9) . ?
C47 N17 1.341(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.338(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.348(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.410(9) . ?
C51 H51 0.9300 . ?
C51 N17 1.348(7) . ?
Cl2 O8 1.377(6) . ?
Cl2 O7 1.315(10) . ?
Cl2 O9 1.377(5) . ?
Cl2 O6 1.349(10) . ?
Cl1 O5 1.373(7) . ?
Cl1 O3 1.379(6) . ?
Cl1 O2 1.377(8) . ?
Cl1 O4 1.837(13) . ?
Cl3 O11 1.442(11) . ?
Cl3 O12 1.389(18) . ?
Cl3 O13 1.436(15) . ?
Cl3 O10 1.329(18) . ?
Fe1 N4 2.008(3) . ?
Fe1 N6 2.000(3) . ?
Fe1 N18 2.000(3) . ?
Fe2 N1 1.999(3) . ?
Fe2 N2 1.958(3) 7_566 ?
Fe2 N13 2.089(4) . ?
Fe2 N10 2.168(4) . ?
Fe2 N12 2.130(4) . ?
Fe2 N11 2.141(4) . ?
Fe3 N3 2.050(3) . ?
Fe3 N16 2.141(4) . ?
Fe3 N15 2.230(4) . ?
Fe3 N14 2.150(3) . ?
Fe3 N17 2.121(4) . ?
Fe3 O1 1.838(4) . ?
N4 N5 1.363(5) . ?
N6 N7 1.362(5) . ?
N18 N19 1.354(5) . ?
O1 H1A 0.8200 . ?
O11A Cl3A 1.23(2) . ?
O13A Cl3A 1.35(3) . ?
O10A Cl3A 1.53(3) . ?
O12A Cl3A 1.43(3) . ?

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 111.9 . . ?
N7 B1 H1 111.9 . . ?
N7 B1 N5 105.8(4) . . ?
N19 B1 H1 111.9 . . ?
N19 B1 N5 107.0(4) . . ?
N19 B1 N7 108.1(4) . . ?
N1 C1 Fe1 174.8(3) . . ?
N2 C2 Fe1 174.0(3) . . ?
N3 C3 Fe1 174.4(4) . . ?
C5 C4 H4 124.3 . . ?
N4 C4 H4 124.3 . . ?
N4 C4 C5 111.4(4) . . ?
C4 C5 C7 127.2(5) . . ?
C6 C5 C4 104.2(4) . . ?
C6 C5 C7 128.4(5) . . ?
C5 C6 H6 125.4 . . ?
N5 C6 C5 109.1(4) . . ?
N5 C6 H6 125.4 . . ?
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 C14 H14 124.7 . . ?
N6 C14 H14 124.7 . . ?
N6 C14 C13 110.6(4) . . ?
C14 C13 C15 126.2(5) . . ?
C12 C13 C14 103.9(4) . . ?
C12 C13 C15 129.9(5) . . ?
C13 C12 H12 125.3 . . ?
N7 C12 C13 109.5(4) . . ?
N7 C12 H12 125.3 . . ?
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 C10 H10 124.3 . . ?
N18 C10 H10 124.3 . . ?
N18 C10 C9 111.4(5) . . ?
C10 C9 C11 127.4(7) . . ?
C8 C9 C10 103.4(5) . . ?
C8 C9 C11 129.1(6) . . ?
C9 C8 H8 125.1 . . ?
N19 C8 C9 109.8(5) . . ?
N19 C8 H8 125.1 . . ?
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 118.7 . . ?
N13 C33 H33 118.7 . . ?
N13 C33 C32 122.5(5) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 C33 117.3(7) . . ?
C31 C32 H32 121.4 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.3(6) . . ?
C30 C31 H31 119.4 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(6) . . ?
C29 C30 H30 120.6 . . ?
C30 C29 C28 122.8(5) . . ?
N13 C29 C30 121.4(6) . . ?
N13 C29 C28 115.7(4) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C29 C28 N10 109.8(4) . . ?
H28A C28 H28B 108.2 . . ?
N10 C28 H28A 109.7 . . ?
N10 C28 H28B 109.7 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 N10 111.7(5) . . ?
N10 C27 H27A 109.3 . . ?
N10 C27 H27B 109.3 . . ?
C25 C26 C27 124.0(5) . . ?
N12 C26 C27 115.1(5) . . ?
N12 C26 C25 120.7(6) . . ?
C26 C25 H25 120.7 . . ?
C26 C25 C24 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.1(7) . . ?
C23 C24 H24 119.4 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.3(6) . . ?
C22 C23 H23 120.8 . . ?
C23 C22 H22 119.0 . . ?
N12 C22 C23 122.0(5) . . ?
N12 C22 H22 119.0 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C17 C16 N10 114.7(4) . . ?
N10 C16 H16A 108.6 . . ?
N10 C16 H16B 108.6 . . ?
C18 C17 C16 121.2(6) . . ?
N11 C17 C16 118.0(4) . . ?
N11 C17 C18 120.7(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 118.3 . . ?
N11 C21 C20 123.4(6) . . ?
N11 C21 H21 118.3 . . ?
C44 C45 H45 118.8 . . ?
N16 C45 H45 118.8 . . ?
N16 C45 C44 122.5(7) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 C45 118.4(9) . . ?
C43 C44 H44 120.8 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(8) . . ?
C42 C43 H43 119.7 . . ?
C43 C42 H42 121.1 . . ?
C41 C42 C43 117.8(8) . . ?
C41 C42 H42 121.1 . . ?
C42 C41 C40 122.4(6) . . ?
N16 C41 C42 120.5(7) . . ?
N16 C41 C40 117.1(5) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C41 C40 N15 111.3(4) . . ?
H40A C40 H40B 108.0 . . ?
N15 C40 H40A 109.4 . . ?
N15 C40 H40B 109.4 . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
N15 C39 H39A 109.1 . . ?
N15 C39 H39B 109.1 . . ?
N15 C39 C38 112.3(4) . . ?
C37 C38 C39 121.0(5) . . ?
N14 C38 C39 117.6(4) . . ?
N14 C38 C37 121.4(5) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.4(6) . . ?
C36 C37 H37 120.3 . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.1(5) . . ?
C35 C36 H36 120.4 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.3(6) . . ?
C34 C35 H35 120.3 . . ?
C35 C34 H34 119.2 . . ?
N14 C34 C35 121.6(6) . . ?
N14 C34 H34 119.2 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
N15 C46 H46A 109.5 . . ?
N15 C46 H46B 109.5 . . ?
N15 C46 C47 110.9(4) . . ?
C48 C47 C46 122.3(6) . . ?
N17 C47 C46 116.8(4) . . ?
N17 C47 C48 120.7(6) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(8) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(7) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(7) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 120.3 . . ?
N17 C51 C50 119.4(7) . . ?
N17 C51 H51 120.3 . . ?
O8 Cl2 O9 111.6(3) . . ?
O7 Cl2 O8 111.9(7) . . ?
O7 Cl2 O9 116.0(8) . . ?
O7 Cl2 O6 97.1(10) . . ?
O6 Cl2 O8 110.0(8) . . ?
O6 Cl2 O9 109.3(6) . . ?
O5 Cl1 O3 106.2(7) . . ?
O5 Cl1 O2 117.5(10) . . ?
O5 Cl1 O4 104.0(8) . . ?
O3 Cl1 O4 116.7(6) . . ?
O2 Cl1 O3 114.0(8) . . ?
O2 Cl1 O4 98.4(9) . . ?
O12 Cl3 O11 105.2(10) . . ?
O12 Cl3 O13 119.1(10) . . ?
O13 Cl3 O11 103.2(11) . . ?
O10 Cl3 O11 108.0(10) . . ?
O10 Cl3 O12 116.3(13) . . ?
O10 Cl3 O13 103.9(13) . . ?
C1 Fe1 C3 93.03(15) . . ?
C1 Fe1 N4 175.88(14) . . ?
C1 Fe1 N6 89.34(14) . . ?
C1 Fe1 N18 90.68(14) . . ?
C2 Fe1 C1 93.88(15) . . ?
C2 Fe1 C3 89.58(15) . . ?
C2 Fe1 N4 89.50(14) . . ?
C2 Fe1 N6 88.57(14) . . ?
C2 Fe1 N18 174.72(15) . . ?
C3 Fe1 N4 89.34(15) . . ?
C3 Fe1 N6 177.09(15) . . ?
C3 Fe1 N18 92.85(15) . . ?
N6 Fe1 N4 88.39(13) . . ?
N6 Fe1 N18 88.82(13) . . ?
N18 Fe1 N4 85.83(14) . . ?
N1 Fe2 N13 88.42(13) . . ?
N1 Fe2 N10 92.76(15) . . ?
N1 Fe2 N12 92.91(14) . . ?
N1 Fe2 N11 172.42(15) . . ?
N2 Fe2 N1 94.70(13) 7_566 . ?
N2 Fe2 N13 103.48(15) 7_566 . ?
N2 Fe2 N10 172.51(15) 7_566 . ?
N2 Fe2 N12 100.65(14) 7_566 . ?
N2 Fe2 N11 92.74(15) 7_566 . ?
N13 Fe2 N10 77.41(16) . . ?
N13 Fe2 N12 155.65(15) . . ?
N13 Fe2 N11 88.48(15) . . ?
N12 Fe2 N10 78.24(16) . . ?
N12 Fe2 N11 87.09(16) . . ?
N11 Fe2 N10 79.82(16) . . ?
N3 Fe3 N16 87.50(16) . . ?
N3 Fe3 N15 86.73(15) . . ?
N3 Fe3 N14 163.00(16) . . ?
N3 Fe3 N17 88.12(15) . . ?
N16 Fe3 N15 77.21(17) . . ?
N16 Fe3 N14 81.49(14) . . ?
N14 Fe3 N15 78.26(14) . . ?
N17 Fe3 N16 152.99(17) . . ?
N17 Fe3 N15 75.93(16) . . ?
N17 Fe3 N14 95.82(14) . . ?
O1 Fe3 N3 99.81(18) . . ?
O1 Fe3 N16 103.52(19) . . ?
O1 Fe3 N15 173.42(17) . . ?
O1 Fe3 N14 95.34(17) . . ?
O1 Fe3 N17 103.49(18) . . ?
C1 N1 Fe2 145.7(3) . . ?
C2 N2 Fe2 151.8(3) . 7_566 ?
C3 N3 Fe3 161.7(4) . . ?
C4 N4 Fe1 134.1(3) . . ?
C4 N4 N5 106.0(3) . . ?
N5 N4 Fe1 119.4(2) . . ?
C6 N5 B1 131.9(4) . . ?
C6 N5 N4 109.3(4) . . ?
N4 N5 B1 118.8(3) . . ?
C14 N6 Fe1 131.9(3) . . ?
C14 N6 N7 106.4(3) . . ?
N7 N6 Fe1 120.9(2) . . ?
C12 N7 B1 132.0(4) . . ?
C12 N7 N6 109.5(4) . . ?
N6 N7 B1 117.7(3) . . ?
C10 N18 Fe1 134.0(3) . . ?
C10 N18 N19 107.1(4) . . ?
N19 N18 Fe1 118.9(3) . . ?
C8 N19 B1 131.4(4) . . ?
N18 N19 B1 120.2(3) . . ?
N18 N19 C8 108.2(4) . . ?
C33 N13 Fe2 125.4(3) . . ?
C29 N13 C33 118.7(4) . . ?
C29 N13 Fe2 115.8(4) . . ?
C28 N10 C27 112.1(4) . . ?
C28 N10 C16 111.0(4) . . ?
C28 N10 Fe2 106.0(3) . . ?
C27 N10 Fe2 105.2(3) . . ?
C16 N10 C27 111.6(5) . . ?
C16 N10 Fe2 110.7(3) . . ?
C26 N12 Fe2 115.1(3) . . ?
C22 N12 C26 119.2(4) . . ?
C22 N12 Fe2 125.7(3) . . ?
C17 N11 C21 118.5(5) . . ?
C17 N11 Fe2 115.7(4) . . ?
C21 N11 Fe2 125.7(4) . . ?
C45 N16 Fe3 123.4(4) . . ?
C41 N16 C45 120.3(5) . . ?
C41 N16 Fe3 116.2(4) . . ?
C40 N15 Fe3 106.4(3) . . ?
C39 N15 C40 112.0(4) . . ?
C39 N15 Fe3 109.6(3) . . ?
C46 N15 C40 112.6(4) . . ?
C46 N15 C39 109.6(4) . . ?
C46 N15 Fe3 106.5(3) . . ?
C38 N14 C34 119.1(4) . . ?
C38 N14 Fe3 116.1(3) . . ?
C34 N14 Fe3 122.7(3) . . ?
C47 N17 C51 120.4(5) . . ?
C47 N17 Fe3 116.3(4) . . ?
C51 N17 Fe3 122.6(4) . . ?
Fe3 O1 H1A 109.5 . . ?
O11A Cl3A O13A 121(2) . . ?
O11A Cl3A O10A 125(3) . . ?
O11A Cl3A O12A 111.1(19) . . ?
O13A Cl3A O10A 92(2) . . ?
O13A Cl3A O12A 88(2) . . ?
O12A Cl3A O10A 113(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 N5 -1.4(5) . . . . ?
C4 N4 N5 B1 179.2(4) . . . . ?
C4 N4 N5 C6 -1.0(4) . . . . ?
C5 C4 N4 Fe1 -171.1(3) . . . . ?
C5 C4 N4 N5 0.2(5) . . . . ?
C5 C6 N5 B1 -178.8(4) . . . . ?
C5 C6 N5 N4 1.6(5) . . . . ?
C7 C5 C6 N5 -177.9(5) . . . . ?
C14 C13 C12 N7 -0.1(6) . . . . ?
C14 N6 N7 B1 171.0(4) . . . . ?
C14 N6 N7 C12 0.0(5) . . . . ?
C13 C14 N6 Fe1 169.4(3) . . . . ?
C13 C14 N6 N7 -0.1(5) . . . . ?
C13 C12 N7 B1 -169.2(5) . . . . ?
C13 C12 N7 N6 0.1(6) . . . . ?
C15 C13 C12 N7 178.4(6) . . . . ?
C10 C9 C8 N19 0.5(6) . . . . ?
C10 N18 N19 B1 -175.6(4) . . . . ?
C10 N18 N19 C8 -0.1(5) . . . . ?
C9 C10 N18 Fe1 -175.9(3) . . . . ?
C9 C10 N18 N19 0.5(5) . . . . ?
C9 C8 N19 B1 174.5(5) . . . . ?
C9 C8 N19 N18 -0.3(6) . . . . ?
C11 C9 C8 N19 179.2(6) . . . . ?
C33 C32 C31 C30 -0.4(10) . . . . ?
C32 C33 N13 C29 -0.5(7) . . . . ?
C32 C33 N13 Fe2 174.9(4) . . . . ?
C32 C31 C30 C29 -0.6(10) . . . . ?
C31 C30 C29 C28 -175.0(6) . . . . ?
C31 C30 C29 N13 1.1(8) . . . . ?
C30 C29 C28 N10 -155.0(5) . . . . ?
C30 C29 N13 C33 -0.5(7) . . . . ?
C30 C29 N13 Fe2 -176.3(4) . . . . ?
C29 C28 N10 C27 -155.4(4) . . . . ?
C29 C28 N10 C16 79.2(5) . . . . ?
C29 C28 N10 Fe2 -41.1(5) . . . . ?
C28 C29 N13 C33 175.8(4) . . . . ?
C28 C29 N13 Fe2 0.0(5) . . . . ?
C27 C26 C25 C24 175.1(9) . . . . ?
C27 C26 N12 C22 -175.7(5) . . . . ?
C27 C26 N12 Fe2 4.5(7) . . . . ?
C26 C27 N10 C28 155.8(5) . . . . ?
C26 C27 N10 C16 -79.0(6) . . . . ?
C26 C27 N10 Fe2 41.1(6) . . . . ?
C26 C25 C24 C23 -0.8(18) . . . . ?
C25 C26 N12 C22 -0.1(10) . . . . ?
C25 C26 N12 Fe2 180.0(7) . . . . ?
C25 C24 C23 C22 1.7(16) . . . . ?
C24 C23 C22 N12 -1.8(12) . . . . ?
C23 C22 N12 C26 1.0(9) . . . . ?
C23 C22 N12 Fe2 -179.1(5) . . . . ?
C16 C17 C18 C19 -175.8(7) . . . . ?
C16 C17 N11 C21 175.0(6) . . . . ?
C16 C17 N11 Fe2 -10.1(7) . . . . ?
C17 C16 N10 C28 -125.2(6) . . . . ?
C17 C16 N10 C27 109.0(6) . . . . ?
C17 C16 N10 Fe2 -7.8(7) . . . . ?
C17 C18 C19 C20 0.3(12) . . . . ?
C18 C17 N11 C21 -0.5(9) . . . . ?
C18 C17 N11 Fe2 174.4(5) . . . . ?
C18 C19 C20 C21 0.9(12) . . . . ?
C19 C20 C21 N11 -2.0(11) . . . . ?
C20 C21 N11 C17 1.8(9) . . . . ?
C20 C21 N11 Fe2 -172.6(5) . . . . ?
C45 C44 C43 C42 0.8(15) . . . . ?
C44 C45 N16 C41 0.6(8) . . . . ?
C44 C45 N16 Fe3 176.2(5) . . . . ?
C44 C43 C42 C41 -0.5(14) . . . . ?
C43 C42 C41 C40 177.2(7) . . . . ?
C43 C42 C41 N16 0.2(11) . . . . ?
C42 C41 C40 N15 152.1(6) . . . . ?
C42 C41 N16 C45 -0.2(8) . . . . ?
C42 C41 N16 Fe3 -176.1(5) . . . . ?
C41 C40 N15 C39 -82.7(5) . . . . ?
C41 C40 N15 C46 153.3(4) . . . . ?
C41 C40 N15 Fe3 37.0(5) . . . . ?
C40 C41 N16 C45 -177.4(4) . . . . ?
C40 C41 N16 Fe3 6.7(6) . . . . ?
C39 C38 C37 C36 -177.1(6) . . . . ?
C39 C38 N14 C34 177.5(4) . . . . ?
C39 C38 N14 Fe3 -18.4(5) . . . . ?
C38 C39 N15 C40 94.2(5) . . . . ?
C38 C39 N15 C46 -140.1(5) . . . . ?
C38 C39 N15 Fe3 -23.6(5) . . . . ?
C38 C37 C36 C35 -0.8(11) . . . . ?
C37 C38 N14 C34 -0.6(7) . . . . ?
C37 C38 N14 Fe3 163.4(4) . . . . ?
C37 C36 C35 C34 0.4(11) . . . . ?
C36 C35 C34 N14 -0.1(10) . . . . ?
C35 C34 N14 C38 0.2(8) . . . . ?
C35 C34 N14 Fe3 -162.8(5) . . . . ?
C46 C47 C48 C49 -173.6(6) . . . . ?
C46 C47 N17 C51 175.6(4) . . . . ?
C46 C47 N17 Fe3 4.7(5) . . . . ?
C47 C46 N15 C40 -154.1(4) . . . . ?
C47 C46 N15 C39 80.5(5) . . . . ?
C47 C46 N15 Fe3 -37.9(4) . . . . ?
C47 C48 C49 C50 -1.9(11) . . . . ?
C48 C47 N17 C51 0.7(7) . . . . ?
C48 C47 N17 Fe3 -170.2(4) . . . . ?
C48 C49 C50 C51 1.1(10) . . . . ?
C49 C50 C51 N17 0.6(8) . . . . ?
C50 C51 N17 C47 -1.5(7) . . . . ?
C50 C51 N17 Fe3 168.8(4) . . . . ?
Fe1 N4 N5 B1 -8.0(5) . . . . ?
Fe1 N4 N5 C6 171.7(3) . . . . ?
Fe1 N6 N7 B1 0.2(5) . . . . ?
Fe1 N6 N7 C12 -170.9(3) . . . . ?
Fe1 N18 N19 B1 1.5(5) . . . . ?
Fe1 N18 N19 C8 176.9(3) . . . . ?
N4 C4 C5 C6 0.8(5) . . . . ?
N4 C4 C5 C7 177.3(5) . . . . ?
N5 B1 N7 C12 110.2(6) . . . . ?
N5 B1 N7 N6 -58.5(5) . . . . ?
N5 B1 N19 C8 -118.3(5) . . . . ?
N5 B1 N19 N18 55.9(5) . . . . ?
N6 C14 C13 C12 0.1(6) . . . . ?
N6 C14 C13 C15 -178.5(6) . . . . ?
N7 B1 N5 C6 -116.1(5) . . . . ?
N7 B1 N5 N4 63.5(5) . . . . ?
N7 B1 N19 C8 128.2(5) . . . . ?
N7 B1 N19 N18 -57.6(5) . . . . ?
N18 C10 C9 C8 -0.6(6) . . . . ?
N18 C10 C9 C11 -179.4(6) . . . . ?
N19 B1 N5 C6 128.8(5) . . . . ?
N19 B1 N5 N4 -51.6(5) . . . . ?
N19 B1 N7 C12 -135.5(5) . . . . ?
N19 B1 N7 N6 55.8(5) . . . . ?
N13 C33 C32 C31 0.9(8) . . . . ?
N13 C29 C28 N10 28.8(6) . . . . ?
N10 C27 C26 C25 152.9(8) . . . . ?
N10 C27 C26 N12 -31.7(8) . . . . ?
N10 C16 C17 C18 -172.4(6) . . . . ?
N10 C16 C17 N11 12.1(9) . . . . ?
N12 C26 C25 C24 0.0(15) . . . . ?
N11 C17 C18 C19 -0.5(11) . . . . ?
N16 C45 C44 C43 -0.9(12) . . . . ?
N16 C41 C40 N15 -30.8(6) . . . . ?
N15 C39 C38 C37 -153.1(5) . . . . ?
N15 C39 C38 N14 28.8(6) . . . . ?
N15 C46 C47 C48 -161.3(5) . . . . ?
N15 C46 C47 N17 23.9(6) . . . . ?
N14 C38 C37 C36 0.9(9) . . . . ?
N17 C47 C48 C49 1.0(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1804Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[H2O], 1[] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
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 -0.127 0.250 392 80 '8 H2O'
2 0.500 0.127 0.750 392 80 '8 H2O'
3 1.000 0.373 0.250 392 80 '8 H2O'
4 0.500 0.251 0.250 59 0 ' '
5 0.000 0.249 0.750 59 0 ' '
6 1.000 0.627 0.750 392 80 '8 H2O'
7 0.000 0.751 0.250 59 0 ' '
8 0.500 0.749 0.750 59 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150523k_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126718'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-298K
_chemical_formula_moiety         
'C106 H114 B2 Fe6 N34 O2, 4(Cl O4), 2(Cl0.735 O2.47)'
_chemical_formula_sum            'C106 H114 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2849.73
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.5260(11)
_cell_length_b                   22.3469(10)
_cell_length_c                   24.7393(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.456(2)
_cell_angle_gamma                90
_cell_volume                     14048.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.5858
_cell_measurement_theta_min      2.4264
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.347
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64783
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11450
_reflns_number_total             16925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         16925
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+17.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          ?
_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
 Cl3-O11 = Cl3-O12
 1.44 with sigma of 0.01
 O11-O12
 2.35 with sigma of 0.02
3. Others
 Sof(O16)=1-FVAR(1)
 Sof(Cl3)=Sof(O11)=Sof(O12)=Sof(O15)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B), C39(H39A,H39B), C40(H40A,
 H40B), C46(H46A,H46B), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C42(H42),
 C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.27008(16) 0.84706(17) 0.30220(15) 0.0482(8) Uani 1 1 d . . . . .
H1 H 0.279521 0.842672 0.264922 0.058 Uiso 1 1 calc R U . . .
C1 C 0.28761(11) 0.84828(11) 0.48138(11) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.18710(11) 0.81607(12) 0.44657(11) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.21544(11) 0.93102(12) 0.45288(12) 0.0383(6) Uani 1 1 d . . . . .
C4 C 0.14222(13) 0.88896(14) 0.34153(14) 0.0483(7) Uani 1 1 d . . . . .
H4 H 0.120073 0.899732 0.367659 0.058 Uiso 1 1 calc R U . . .
C5 C 0.12701(15) 0.88452(17) 0.28675(15) 0.0604(9) Uani 1 1 d . . . . .
C6 C 0.17221(16) 0.86732(16) 0.26384(14) 0.0557(9) Uani 1 1 d . . . . .
H6 H 0.174747 0.860021 0.227169 0.067 Uiso 1 1 calc R U . . .
C7 C 0.07276(19) 0.8950(3) 0.2583(2) 0.0970(17) Uani 1 1 d . . . . .
H7A H 0.046795 0.879090 0.280013 0.145 Uiso 1 1 calc R U . . .
H7B H 0.069924 0.875433 0.223629 0.145 Uiso 1 1 calc R U . . .
H7C H 0.067090 0.937195 0.253260 0.145 Uiso 1 1 calc R U . . .
C8 C 0.27305(12) 0.73210(13) 0.40482(13) 0.0428(7) Uani 1 1 d . . . . .
H8 H 0.267490 0.719472 0.439633 0.051 Uiso 1 1 calc R U . . .
C9 C 0.28932(15) 0.69500(15) 0.36405(15) 0.0550(8) Uani 1 1 d . . . . .
C10 C 0.29236(15) 0.73319(15) 0.32072(15) 0.0547(8) Uani 1 1 d . . . . .
H10 H 0.302283 0.722252 0.286884 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2998(2) 0.62936(18) 0.3681(2) 0.0940(16) Uani 1 1 d . . . . .
H11A H 0.334630 0.621255 0.358227 0.141 Uiso 1 1 calc R U . . .
H11B H 0.274546 0.608327 0.343933 0.141 Uiso 1 1 calc R U . . .
H11C H 0.297141 0.616288 0.404675 0.141 Uiso 1 1 calc R U . . .
C12 C 0.32486(13) 0.95497(14) 0.40078(15) 0.0493(7) Uani 1 1 d . . . . .
H12 H 0.326726 0.972598 0.434960 0.059 Uiso 1 1 calc R U . . .
C13 C 0.35367(16) 0.97354(17) 0.35865(18) 0.0639(10) Uani 1 1 d . . . . .
C14 C 0.33805(16) 0.93509(18) 0.31707(16) 0.0628(10) Uani 1 1 d . . . . .
H14 H 0.350416 0.935717 0.282908 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3928(2) 1.0238(2) 0.3599(2) 0.1008(18) Uani 1 1 d . . . . .
H15A H 0.375334 1.061040 0.365288 0.151 Uiso 1 1 calc R U . . .
H15B H 0.408453 1.024998 0.326129 0.151 Uiso 1 1 calc R U . . .
H15C H 0.419791 1.017457 0.389156 0.151 Uiso 1 1 calc R U . . .
C16 C 0.40733(15) 0.75448(19) 0.43446(18) 0.0645(10) Uani 1 1 d . . . . .
H16 H 0.393143 0.717696 0.442913 0.077 Uiso 1 1 calc R U . . .
C17 C 0.42355(19) 0.7631(3) 0.38376(19) 0.0841(14) Uani 1 1 d . . . . .
H17 H 0.419496 0.732856 0.357879 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4455(2) 0.8161(3) 0.3717(2) 0.0931(16) Uani 1 1 d . . . . .
H18 H 0.457429 0.821984 0.337704 0.112 Uiso 1 1 calc R U . . .
C19 C 0.45026(17) 0.8612(2) 0.40999(18) 0.0742(12) Uani 1 1 d . . . . .
H19 H 0.465303 0.897809 0.402309 0.089 Uiso 1 1 calc R U . . .
C20 C 0.43213(13) 0.85078(17) 0.45980(14) 0.0529(8) Uani 1 1 d . . . . .
C21 C 0.42978(15) 0.89899(16) 0.50120(15) 0.0576(9) Uani 1 1 d . . . . .
H21A H 0.398701 0.923311 0.492186 0.069 Uiso 1 1 calc R U . . .
H21B H 0.460416 0.924591 0.500714 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3991(2) 0.91268(18) 0.59191(17) 0.0723(12) Uani 1 1 d . . . . .
H22A H 0.369660 0.931182 0.570435 0.087 Uiso 1 1 calc R U . . .
H22B H 0.422197 0.944192 0.606938 0.087 Uiso 1 1 calc R U . . .
C23 C 0.37913(17) 0.87684(19) 0.63734(16) 0.0671(10) Uani 1 1 d . . . . .
C24 C 0.3696(3) 0.9008(3) 0.6863(2) 0.1055(19) Uani 1 1 d . . . . .
H24 H 0.376419 0.941016 0.693741 0.127 Uiso 1 1 calc R U . . .
C25 C 0.3496(3) 0.8646(3) 0.7246(2) 0.114(2) Uani 1 1 d . . . . .
H25 H 0.342303 0.880268 0.757873 0.137 Uiso 1 1 calc R U . . .
C26 C 0.3404(2) 0.8048(3) 0.71311(18) 0.0924(16) Uani 1 1 d . . . . .
H26 H 0.327494 0.779568 0.738645 0.111 Uiso 1 1 calc R U . . .
C27 C 0.35075(15) 0.78340(19) 0.66350(15) 0.0626(10) Uani 1 1 d . . . . .
H27 H 0.344621 0.743183 0.655556 0.075 Uiso 1 1 calc R U . . .
C28 C 0.48218(16) 0.8598(2) 0.58255(19) 0.0763(13) Uani 1 1 d . . . . .
H28A H 0.507548 0.878778 0.561307 0.092 Uiso 1 1 calc R U . . .
H28B H 0.486103 0.877505 0.618489 0.092 Uiso 1 1 calc R U . . .
C29 C 0.49494(15) 0.7957(2) 0.58755(16) 0.0676(11) Uani 1 1 d . . . . .
C30 C 0.54545(18) 0.7754(3) 0.6031(2) 0.0943(16) Uani 1 1 d . . . . .
H30 H 0.573193 0.802431 0.607432 0.113 Uiso 1 1 calc R U . . .
C31 C 0.5545(2) 0.7178(3) 0.6119(3) 0.112(2) Uani 1 1 d . . . . .
H31 H 0.588380 0.704728 0.623083 0.134 Uiso 1 1 calc R U . . .
C32 C 0.5136(2) 0.6764(3) 0.6046(2) 0.1038(18) Uani 1 1 d . . . . .
H32 H 0.519300 0.635889 0.611232 0.125 Uiso 1 1 calc R U . . .
C33 C 0.46431(17) 0.6981(2) 0.58706(19) 0.0757(12) Uani 1 1 d . . . . .
H33 H 0.436658 0.671079 0.580747 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1239(2) 1.0504(2) 0.35955(19) 0.0834(13) Uani 1 1 d . . . . .
H34 H 0.092685 1.033398 0.368797 0.100 Uiso 1 1 calc R U . . .
C35 C 0.1295(4) 1.0607(3) 0.3066(2) 0.129(3) Uani 1 1 d . . . . .
H35 H 0.102896 1.050509 0.279951 0.154 Uiso 1 1 calc R U . . .
C36 C 0.1744(5) 1.0860(4) 0.2931(3) 0.156(4) Uani 1 1 d . . . . .
H36 H 0.178712 1.094003 0.256916 0.188 Uiso 1 1 calc R U . . .
C37 C 0.2146(4) 1.1004(3) 0.3336(3) 0.127(3) Uani 1 1 d . . . . .
H37 H 0.245834 1.117482 0.324698 0.153 Uiso 1 1 calc R U . . .
C38 C 0.2066(2) 1.08854(18) 0.38700(19) 0.0768(13) Uani 1 1 d . . . . .
C39 C 0.24785(18) 1.0972(2) 0.4328(2) 0.0785(13) Uani 1 1 d . . . . .
H39A H 0.271375 1.062991 0.434920 0.094 Uiso 1 1 calc R U . . .
H39B H 0.268379 1.132443 0.426042 0.094 Uiso 1 1 calc R U . . .
C40 C 0.21035(16) 1.16745(16) 0.49558(19) 0.0685(11) Uani 1 1 d . . . . .
H40A H 0.220020 1.176702 0.533524 0.082 Uiso 1 1 calc R U . . .
H40B H 0.230249 1.193802 0.474020 0.082 Uiso 1 1 calc R U . . .
C41 C 0.15308(16) 1.17971(15) 0.48257(15) 0.0570(9) Uani 1 1 d . . . . .
C42 C 0.1337(2) 1.23731(17) 0.4740(2) 0.0824(13) Uani 1 1 d . . . . .
H42 H 0.156778 1.269571 0.474833 0.099 Uiso 1 1 calc R U . . .
C43 C 0.0814(2) 1.2465(2) 0.4644(3) 0.0975(17) Uani 1 1 d . . . . .
H43 H 0.068223 1.285125 0.459378 0.117 Uiso 1 1 calc R U . . .
C44 C 0.0483(2) 1.1991(2) 0.4622(3) 0.0946(16) Uani 1 1 d . . . . .
H44 H 0.012205 1.204612 0.454700 0.114 Uiso 1 1 calc R U . . .
C45 C 0.06874(17) 1.14277(18) 0.4711(2) 0.0715(11) Uani 1 1 d . . . . .
H45 H 0.045967 1.110221 0.469987 0.086 Uiso 1 1 calc R U . . .
C46 C 0.26203(17) 1.0819(2) 0.5304(2) 0.0817(13) Uani 1 1 d . . . . .
H46A H 0.287691 1.112663 0.541306 0.098 Uiso 1 1 calc R U . . .
H46B H 0.280758 1.047248 0.518531 0.098 Uiso 1 1 calc R U . . .
C47 C 0.23293(19) 1.06529(18) 0.57730(19) 0.0727(12) Uani 1 1 d . . . . .
C48 C 0.2579(3) 1.0603(2) 0.6297(3) 0.1006(18) Uani 1 1 d . . . . .
H48 H 0.293353 1.069954 0.636206 0.121 Uiso 1 1 calc R U . . .
C49 C 0.2320(4) 1.0423(3) 0.6701(3) 0.115(2) Uani 1 1 d . . . . .
H49 H 0.249173 1.038589 0.704827 0.138 Uiso 1 1 calc R U . . .
C50 C 0.1795(3) 1.0289(2) 0.6608(2) 0.101(2) Uani 1 1 d . . . . .
H50 H 0.160430 1.017044 0.689182 0.122 Uiso 1 1 calc R U . . .
C51 C 0.1551(2) 1.03345(18) 0.60727(18) 0.0776(13) Uani 1 1 d . . . . .
H51 H 0.119536 1.024192 0.600237 0.093 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40987(5) 1.07169(5) 0.52939(7) 0.0908(4) Uani 1 1 d . . . . .
Cl3 Cl -0.02646(13) 1.0450(2) 0.33677(14) 0.1705(19) Uani 0.735(6) 1 d D . P A
1
Cl2 Cl 0.28832(4) 1.25428(5) 0.36128(4) 0.0699(3) Uani 1 1 d . . . . .
Fe1 Fe 0.23999(2) 0.86199(2) 0.42078(2) 0.03206(11) Uani 1 1 d . . . . .
Fe2 Fe 0.38250(2) 0.79307(2) 0.54754(2) 0.04074(12) Uani 1 1 d . . . . .
Fe3 Fe 0.15446(2) 1.04701(2) 0.48283(2) 0.04678(13) Uani 1 1 d . . . . .
N1 N 0.31956(10) 0.83784(11) 0.51604(10) 0.0414(5) Uani 1 1 d . . . . .
N2 N 0.15345(10) 0.78442(12) 0.45694(11) 0.0455(6) Uani 1 1 d . . . . .
N3 N 0.19977(12) 0.97347(12) 0.47280(12) 0.0546(7) Uani 1 1 d . . . . .
N4 N 0.19327(10) 0.87561(11) 0.35193(10) 0.0409(5) Uani 1 1 d . . . . .
N5 N 0.21154(11) 0.86300(12) 0.30349(10) 0.0463(6) Uani 1 1 d . . . . .
N6 N 0.26662(10) 0.78801(10) 0.38679(10) 0.0373(5) Uani 1 1 d . . . . .
N7 N 0.27888(11) 0.78817(12) 0.33481(10) 0.0450(6) Uani 1 1 d . . . . .
N8 N 0.29424(10) 0.90847(11) 0.38532(10) 0.0422(6) Uani 1 1 d . . . . .
N9 N 0.30234(11) 0.89644(12) 0.33286(11) 0.0483(6) Uani 1 1 d . . . . .
N10 N 0.41139(10) 0.79753(12) 0.47191(11) 0.0460(6) Uani 1 1 d . . . . .
N11 N 0.42807(11) 0.87324(13) 0.55683(12) 0.0530(7) Uani 1 1 d . . . . .
N12 N 0.36940(11) 0.81854(14) 0.62600(11) 0.0528(7) Uani 1 1 d . . . . .
N13 N 0.45476(11) 0.75615(15) 0.57881(12) 0.0571(7) Uani 1 1 d . . . . .
N14 N 0.16133(14) 1.06355(13) 0.39902(13) 0.0603(8) Uani 1 1 d . . . . .
N15 N 0.22534(12) 1.10417(13) 0.48513(13) 0.0585(7) Uani 1 1 d . . . . .
N16 N 0.12047(12) 1.13334(12) 0.48128(12) 0.0530(7) Uani 1 1 d . . . . .
N17 N 0.18259(14) 1.05102(13) 0.56651(13) 0.0592(8) Uani 1 1 d . . . . .
O4 O 0.45719(18) 1.0395(2) 0.5442(4) 0.204(4) Uani 1 1 d . . . . .
O3 O 0.4201(4) 1.1127(3) 0.4922(3) 0.232(4) Uani 1 1 d . . . . .
O2 O 0.37216(15) 1.02924(16) 0.5114(2) 0.1190(15) Uani 1 1 d . . . . .
O1 O 0.3939(2) 1.1033(3) 0.5729(2) 0.163(2) Uani 1 1 d . . . . .
O11 O -0.0797(2) 1.0599(5) 0.3224(3) 0.202(5) Uani 0.735(6) 1 d D . P A 1
O12 O -0.0099(6) 1.1083(4) 0.3385(8) 0.321(10) Uani 0.735(6) 1 d D . P A 1
O8 O 0.3207(2) 1.2100(3) 0.3779(4) 0.247(5) Uani 1 1 d . . . . .
O7 O 0.31536(17) 1.30964(17) 0.36404(18) 0.1093(12) Uani 1 1 d . . . . .
O6 O 0.2659(2) 1.2434(3) 0.30890(17) 0.162(2) Uani 1 1 d . . . . .
O5 O 0.2493(3) 1.2524(3) 0.3946(2) 0.176(3) Uani 1 1 d . . . . .
O1S O 0.09191(11) 1.01060(12) 0.48418(13) 0.0734(8) Uani 1 1 d . . . . .
C2S C 0.0686(3) 0.9566(2) 0.4779(3) 0.111(2) Uani 1 1 d . . . . .
H2SA H 0.082061 0.937119 0.446984 0.133 Uiso 1 1 calc R U . . .
H2SB H 0.031233 0.963055 0.468622 0.133 Uiso 1 1 calc R U . . .
C1S C 0.0745(4) 0.9165(3) 0.5221(4) 0.153(3) Uani 1 1 d . . . . .
H1SA H 0.110970 0.906399 0.529812 0.230 Uiso 1 1 calc R U . . .
H1SB H 0.054513 0.880893 0.513228 0.230 Uiso 1 1 calc R U . . .
H1SC H 0.061957 0.935105 0.553442 0.230 Uiso 1 1 calc R U . . .
O16 O -0.0029(6) 1.0334(8) 0.2877(6) 0.111(6) Uani 0.265(6) 1 d . . P A 1
O15 O -0.0122(7) 1.0260(18) 0.3711(6) 0.55(3) Uani 0.735(6) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 0.9800 . ?
B1 N5 1.539(5) . ?
B1 N7 1.549(5) . ?
B1 N9 1.534(5) . ?
C1 Fe1 1.863(3) . ?
C1 N1 1.150(4) . ?
C2 Fe1 1.856(3) . ?
C2 N2 1.160(4) . ?
C3 Fe1 1.870(3) . ?
C3 N3 1.158(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C4 N4 1.338(4) . ?
C5 C6 1.387(6) . ?
C5 C7 1.511(5) . ?
C6 H6 0.9300 . ?
C6 N5 1.339(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.399(5) . ?
C8 N6 1.331(4) . ?
C9 C10 1.378(5) . ?
C9 C11 1.493(5) . ?
C10 H10 0.9300 . ?
C10 N7 1.331(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.395(5) . ?
C12 N8 1.334(4) . ?
C13 C14 1.370(6) . ?
C13 C15 1.502(5) . ?
C14 H14 0.9300 . ?
C14 N9 1.341(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.371(6) . ?
C16 N10 1.333(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(5) . ?
C20 C21 1.492(5) . ?
C20 N10 1.348(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N11 1.496(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.508(6) . ?
C22 N11 1.483(5) . ?
C23 C24 1.368(6) . ?
C23 N12 1.351(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(6) . ?
C27 H27 0.9300 . ?
C27 N12 1.337(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.470(6) . ?
C28 N11 1.495(5) . ?
C29 C30 1.387(6) . ?
C29 N13 1.356(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.322(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 N13 1.333(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.350(8) . ?
C34 N14 1.333(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.348(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(7) . ?
C38 C39 1.485(7) . ?
C38 N14 1.342(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 N15 1.473(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.492(6) . ?
C40 N15 1.494(4) . ?
C41 C42 1.388(5) . ?
C41 N16 1.328(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.349(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.353(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(6) . ?
C45 H45 0.9300 . ?
C45 N16 1.337(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.483(7) . ?
C46 N15 1.476(6) . ?
C47 C48 1.394(7) . ?
C47 N17 1.326(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.312(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.370(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.414(7) . ?
C51 H51 0.9300 . ?
C51 N17 1.342(6) . ?
Cl1 O4 1.423(6) . ?
Cl1 O3 1.341(6) . ?
Cl1 O2 1.394(4) . ?
Cl1 O1 1.381(5) . ?
Cl3 O11 1.412(6) . ?
Cl3 O12 1.477(8) . ?
Cl3 O16 1.428(12) . ?
Cl3 O15 0.987(19) . ?
Cl2 O8 1.329(5) . ?
Cl2 O7 1.415(4) . ?
Cl2 O6 1.387(4) . ?
Cl2 O5 1.351(5) . ?
Fe1 N4 2.008(2) . ?
Fe1 N6 2.003(2) . ?
Fe1 N8 1.999(2) . ?
Fe2 N1 1.988(3) . ?
Fe2 N2 1.958(3) 7_566 ?
Fe2 N10 2.078(3) . ?
Fe2 N11 2.137(3) . ?
Fe2 N12 2.080(3) . ?
Fe2 N13 2.100(3) . ?
Fe3 N3 2.038(3) . ?
Fe3 N14 2.130(3) . ?
Fe3 N15 2.211(3) . ?
Fe3 N16 2.114(3) . ?
Fe3 N17 2.128(3) . ?
Fe3 O1S 1.795(3) . ?
N4 N5 1.356(4) . ?
N6 N7 1.352(3) . ?
N8 N9 1.360(4) . ?
O1S C2S 1.348(6) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C1S 1.411(9) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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 111.6 . . ?
N5 B1 N7 106.2(3) . . ?
N7 B1 H1 111.6 . . ?
N9 B1 H1 111.6 . . ?
N9 B1 N5 107.5(3) . . ?
N9 B1 N7 108.0(3) . . ?
N1 C1 Fe1 174.6(3) . . ?
N2 C2 Fe1 172.3(3) . . ?
N3 C3 Fe1 179.3(3) . . ?
C5 C4 H4 124.7 . . ?
N4 C4 H4 124.7 . . ?
N4 C4 C5 110.6(3) . . ?
C4 C5 C6 104.7(3) . . ?
C4 C5 C7 127.4(4) . . ?
C6 C5 C7 127.9(4) . . ?
C5 C6 H6 125.8 . . ?
N5 C6 C5 108.4(3) . . ?
N5 C6 H6 125.8 . . ?
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 . . ?
C9 C8 H8 124.7 . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C9 110.5(3) . . ?
C8 C9 C11 126.7(4) . . ?
C10 C9 C8 103.7(3) . . ?
C10 C9 C11 129.6(4) . . ?
C9 C10 H10 125.3 . . ?
N7 C10 C9 109.4(3) . . ?
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 . . ?
C13 C12 H12 124.6 . . ?
N8 C12 H12 124.6 . . ?
N8 C12 C13 110.7(3) . . ?
C12 C13 C15 127.2(4) . . ?
C14 C13 C12 103.8(3) . . ?
C14 C13 C15 129.1(4) . . ?
C13 C14 H14 125.0 . . ?
N9 C14 C13 110.0(3) . . ?
N9 C14 H14 125.0 . . ?
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 . . ?
C17 C16 H16 119.2 . . ?
N10 C16 H16 119.2 . . ?
N10 C16 C17 121.6(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C21 122.1(4) . . ?
N10 C20 C19 121.4(4) . . ?
N10 C20 C21 116.3(3) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 N11 111.1(3) . . ?
H21A C21 H21B 108.0 . . ?
N11 C21 H21A 109.4 . . ?
N11 C21 H21B 109.4 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
N11 C22 H22A 109.6 . . ?
N11 C22 H22B 109.6 . . ?
N11 C22 C23 110.1(3) . . ?
C24 C23 C22 123.6(4) . . ?
N12 C23 C22 115.2(3) . . ?
N12 C23 C24 121.1(4) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.0 . . ?
N12 C27 C26 122.0(4) . . ?
N12 C27 H27 119.0 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C29 C28 N11 114.9(3) . . ?
N11 C28 H28A 108.6 . . ?
N11 C28 H28B 108.6 . . ?
C30 C29 C28 122.4(4) . . ?
N13 C29 C28 117.6(3) . . ?
N13 C29 C30 120.0(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 121.3 . . ?
C33 C32 C31 117.3(5) . . ?
C33 C32 H32 121.3 . . ?
C32 C33 H33 118.7 . . ?
N13 C33 C32 122.5(5) . . ?
N13 C33 H33 118.7 . . ?
C35 C34 H34 118.8 . . ?
N14 C34 H34 118.8 . . ?
N14 C34 C35 122.5(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.4(7) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 C39 123.2(5) . . ?
N14 C38 C37 120.0(6) . . ?
N14 C38 C39 116.6(4) . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N15 C39 C38 112.2(3) . . ?
N15 C39 H39A 109.2 . . ?
N15 C39 H39B 109.2 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C41 C40 N15 113.5(3) . . ?
N15 C40 H40A 108.9 . . ?
N15 C40 H40B 108.9 . . ?
C42 C41 C40 122.1(4) . . ?
N16 C41 C40 117.5(3) . . ?
N16 C41 C42 120.4(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(5) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.0 . . ?
N16 C45 C44 121.9(4) . . ?
N16 C45 H45 119.0 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
N15 C46 H46A 109.6 . . ?
N15 C46 H46B 109.6 . . ?
N15 C46 C47 110.4(4) . . ?
C48 C47 C46 122.0(5) . . ?
N17 C47 C46 116.8(4) . . ?
N17 C47 C48 121.1(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(6) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(6) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.7 . . ?
N17 C51 C50 120.6(6) . . ?
N17 C51 H51 119.7 . . ?
O3 Cl1 O4 107.8(5) . . ?
O3 Cl1 O2 114.9(5) . . ?
O3 Cl1 O1 106.0(4) . . ?
O2 Cl1 O4 106.4(3) . . ?
O1 Cl1 O4 111.3(5) . . ?
O1 Cl1 O2 110.6(3) . . ?
O11 Cl3 O12 92.7(8) . . ?
O11 Cl3 O16 107.5(8) . . ?
O16 Cl3 O12 93.1(10) . . ?
O15 Cl3 O11 125.8(12) . . ?
O15 Cl3 O12 108(2) . . ?
O15 Cl3 O16 120.2(15) . . ?
O8 Cl2 O7 110.4(3) . . ?
O8 Cl2 O6 110.3(5) . . ?
O8 Cl2 O5 105.1(5) . . ?
O6 Cl2 O7 110.8(3) . . ?
O5 Cl2 O7 112.5(3) . . ?
O5 Cl2 O6 107.6(4) . . ?
C1 Fe1 C3 90.76(12) . . ?
C1 Fe1 N4 175.57(11) . . ?
C1 Fe1 N6 88.89(11) . . ?
C1 Fe1 N8 90.71(11) . . ?
C2 Fe1 C1 94.17(11) . . ?
C2 Fe1 C3 91.49(12) . . ?
C2 Fe1 N4 89.00(11) . . ?
C2 Fe1 N6 88.56(11) . . ?
C2 Fe1 N8 174.06(11) . . ?
C3 Fe1 N4 92.25(11) . . ?
C3 Fe1 N6 179.65(13) . . ?
C3 Fe1 N8 91.83(11) . . ?
N6 Fe1 N4 88.10(10) . . ?
N8 Fe1 N4 85.95(10) . . ?
N8 Fe1 N6 88.15(10) . . ?
N1 Fe2 N10 88.03(10) . . ?
N1 Fe2 N11 91.82(11) . . ?
N1 Fe2 N12 91.86(11) . . ?
N1 Fe2 N13 172.32(11) . . ?
N2 Fe2 N1 93.77(10) 7_566 . ?
N2 Fe2 N10 101.30(11) 7_566 . ?
N2 Fe2 N11 174.36(11) 7_566 . ?
N2 Fe2 N12 100.30(11) 7_566 . ?
N2 Fe2 N13 93.66(11) 7_566 . ?
N10 Fe2 N11 79.65(11) . . ?
N10 Fe2 N12 158.36(11) . . ?
N10 Fe2 N13 88.63(11) . . ?
N12 Fe2 N11 78.72(11) . . ?
N12 Fe2 N13 88.71(12) . . ?
N13 Fe2 N11 80.78(12) . . ?
N3 Fe3 N14 85.48(12) . . ?
N3 Fe3 N15 89.80(12) . . ?
N3 Fe3 N16 165.97(12) . . ?
N3 Fe3 N17 90.54(12) . . ?
N14 Fe3 N15 77.40(13) . . ?
N16 Fe3 N14 84.01(12) . . ?
N16 Fe3 N15 78.85(11) . . ?
N16 Fe3 N17 94.54(11) . . ?
N17 Fe3 N14 152.69(14) . . ?
N17 Fe3 N15 75.57(13) . . ?
O1S Fe3 N3 98.79(12) . . ?
O1S Fe3 N14 104.63(14) . . ?
O1S Fe3 N15 171.28(12) . . ?
O1S Fe3 N16 92.86(12) . . ?
O1S Fe3 N17 102.68(14) . . ?
C1 N1 Fe2 152.1(2) . . ?
C2 N2 Fe2 151.6(3) . 7_566 ?
C3 N3 Fe3 159.3(3) . . ?
C4 N4 Fe1 133.3(2) . . ?
C4 N4 N5 106.7(2) . . ?
N5 N4 Fe1 119.45(19) . . ?
C6 N5 B1 131.6(3) . . ?
C6 N5 N4 109.6(3) . . ?
N4 N5 B1 118.8(2) . . ?
C8 N6 Fe1 132.1(2) . . ?
C8 N6 N7 106.8(2) . . ?
N7 N6 Fe1 121.03(18) . . ?
C10 N7 B1 132.5(3) . . ?
C10 N7 N6 109.6(3) . . ?
N6 N7 B1 117.6(2) . . ?
C12 N8 Fe1 133.6(2) . . ?
C12 N8 N9 106.8(3) . . ?
N9 N8 Fe1 119.38(19) . . ?
C14 N9 B1 131.9(3) . . ?
C14 N9 N8 108.7(3) . . ?
N8 N9 B1 119.4(2) . . ?
C16 N10 C20 119.3(3) . . ?
C16 N10 Fe2 125.5(3) . . ?
C20 N10 Fe2 115.0(2) . . ?
C21 N11 Fe2 106.7(2) . . ?
C22 N11 C21 111.7(3) . . ?
C22 N11 C28 111.3(3) . . ?
C22 N11 Fe2 105.3(2) . . ?
C28 N11 C21 111.2(3) . . ?
C28 N11 Fe2 110.4(2) . . ?
C23 N12 Fe2 114.5(2) . . ?
C27 N12 C23 119.5(3) . . ?
C27 N12 Fe2 125.9(3) . . ?
C29 N13 Fe2 115.3(3) . . ?
C33 N13 C29 119.1(3) . . ?
C33 N13 Fe2 125.5(3) . . ?
C34 N14 C38 120.2(4) . . ?
C34 N14 Fe3 123.7(3) . . ?
C38 N14 Fe3 116.1(3) . . ?
C39 N15 C40 112.3(3) . . ?
C39 N15 C46 111.0(4) . . ?
C39 N15 Fe3 107.6(2) . . ?
C40 N15 Fe3 109.2(2) . . ?
C46 N15 C40 110.0(3) . . ?
C46 N15 Fe3 106.5(3) . . ?
C41 N16 C45 119.1(3) . . ?
C41 N16 Fe3 117.2(2) . . ?
C45 N16 Fe3 122.9(2) . . ?
C47 N17 C51 119.1(4) . . ?
C47 N17 Fe3 115.9(3) . . ?
C51 N17 Fe3 124.5(3) . . ?
C2S O1S Fe3 141.9(4) . . ?
O1S C2S H2SA 107.9 . . ?
O1S C2S H2SB 107.9 . . ?
O1S C2S C1S 117.7(6) . . ?
H2SA C2S H2SB 107.2 . . ?
C1S C2S H2SA 107.9 . . ?
C1S C2S H2SB 107.9 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

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 -0.9(4) . . . . ?
C4 N4 N5 B1 178.8(3) . . . . ?
C4 N4 N5 C6 -1.2(3) . . . . ?
C5 C4 N4 Fe1 -170.6(2) . . . . ?
C5 C4 N4 N5 0.6(4) . . . . ?
C5 C6 N5 B1 -178.6(3) . . . . ?
C5 C6 N5 N4 1.3(4) . . . . ?
C7 C5 C6 N5 -179.8(4) . . . . ?
C8 C9 C10 N7 -0.1(4) . . . . ?
C8 N6 N7 B1 174.8(3) . . . . ?
C8 N6 N7 C10 0.4(3) . . . . ?
C9 C8 N6 Fe1 175.5(2) . . . . ?
C9 C8 N6 N7 -0.5(3) . . . . ?
C9 C10 N7 B1 -173.4(3) . . . . ?
C9 C10 N7 N6 -0.2(4) . . . . ?
C11 C9 C10 N7 179.2(4) . . . . ?
C12 C13 C14 N9 0.3(5) . . . . ?
C12 N8 N9 B1 -176.5(3) . . . . ?
C12 N8 N9 C14 0.7(4) . . . . ?
C13 C12 N8 Fe1 -175.6(3) . . . . ?
C13 C12 N8 N9 -0.5(4) . . . . ?
C13 C14 N9 B1 176.1(4) . . . . ?
C13 C14 N9 N8 -0.6(4) . . . . ?
C15 C13 C14 N9 179.7(5) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C16 N10 C20 -0.3(5) . . . . ?
C17 C16 N10 Fe2 174.3(3) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 -172.7(4) . . . . ?
C18 C19 C20 N10 1.6(6) . . . . ?
C19 C20 C21 N11 -159.2(3) . . . . ?
C19 C20 N10 C16 -1.4(5) . . . . ?
C19 C20 N10 Fe2 -176.6(3) . . . . ?
C20 C21 N11 C22 -150.3(3) . . . . ?
C20 C21 N11 C28 84.7(4) . . . . ?
C20 C21 N11 Fe2 -35.7(3) . . . . ?
C21 C20 N10 C16 173.2(3) . . . . ?
C21 C20 N10 Fe2 -2.0(4) . . . . ?
C22 C23 C24 C25 177.7(5) . . . . ?
C22 C23 N12 C27 -178.9(4) . . . . ?
C22 C23 N12 Fe2 -1.6(5) . . . . ?
C23 C22 N11 C21 157.2(3) . . . . ?
C23 C22 N11 C28 -77.8(4) . . . . ?
C23 C22 N11 Fe2 41.8(4) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
C24 C23 N12 C27 -0.9(7) . . . . ?
C24 C23 N12 Fe2 176.4(4) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 C26 C27 N12 0.1(8) . . . . ?
C26 C27 N12 C23 0.9(6) . . . . ?
C26 C27 N12 Fe2 -176.1(4) . . . . ?
C28 C29 C30 C31 173.8(6) . . . . ?
C28 C29 N13 C33 -174.9(4) . . . . ?
C28 C29 N13 Fe2 9.2(5) . . . . ?
C29 C28 N11 C21 -108.9(4) . . . . ?
C29 C28 N11 C22 125.9(4) . . . . ?
C29 C28 N11 Fe2 9.3(5) . . . . ?
C29 C30 C31 C32 1.3(10) . . . . ?
C30 C29 N13 C33 2.1(6) . . . . ?
C30 C29 N13 Fe2 -173.8(4) . . . . ?
C30 C31 C32 C33 1.1(10) . . . . ?
C31 C32 C33 N13 -2.1(9) . . . . ?
C32 C33 N13 C29 0.5(7) . . . . ?
C32 C33 N13 Fe2 175.9(4) . . . . ?
C34 C35 C36 C37 0.9(13) . . . . ?
C35 C34 N14 C38 0.6(7) . . . . ?
C35 C34 N14 Fe3 -179.2(5) . . . . ?
C35 C36 C37 C38 -0.7(12) . . . . ?
C36 C37 C38 C39 174.8(6) . . . . ?
C36 C37 C38 N14 0.4(9) . . . . ?
C37 C38 C39 N15 158.0(5) . . . . ?
C37 C38 N14 C34 -0.3(7) . . . . ?
C37 C38 N14 Fe3 179.5(4) . . . . ?
C38 C39 N15 C40 -85.8(4) . . . . ?
C38 C39 N15 C46 150.6(4) . . . . ?
C38 C39 N15 Fe3 34.5(4) . . . . ?
C39 C38 N14 C34 -175.1(4) . . . . ?
C39 C38 N14 Fe3 4.7(5) . . . . ?
C40 C41 C42 C43 -177.4(5) . . . . ?
C40 C41 N16 C45 178.4(4) . . . . ?
C40 C41 N16 Fe3 -11.4(4) . . . . ?
C41 C40 N15 C39 99.1(4) . . . . ?
C41 C40 N15 C46 -136.7(4) . . . . ?
C41 C40 N15 Fe3 -20.2(4) . . . . ?
C41 C42 C43 C44 -1.3(9) . . . . ?
C42 C41 N16 C45 0.6(6) . . . . ?
C42 C41 N16 Fe3 170.9(3) . . . . ?
C42 C43 C44 C45 1.6(9) . . . . ?
C43 C44 C45 N16 -0.8(9) . . . . ?
C44 C45 N16 C41 -0.3(7) . . . . ?
C44 C45 N16 Fe3 -170.0(4) . . . . ?
C46 C47 C48 C49 -176.1(5) . . . . ?
C46 C47 N17 C51 177.5(4) . . . . ?
C46 C47 N17 Fe3 5.3(5) . . . . ?
C47 C46 N15 C39 -156.4(3) . . . . ?
C47 C46 N15 C40 78.6(4) . . . . ?
C47 C46 N15 Fe3 -39.6(4) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C48 C47 N17 C51 2.2(6) . . . . ?
C48 C47 N17 Fe3 -170.0(3) . . . . ?
C48 C49 C50 C51 1.7(8) . . . . ?
C49 C50 C51 N17 -0.5(7) . . . . ?
C50 C51 N17 C47 -1.4(6) . . . . ?
C50 C51 N17 Fe3 170.1(3) . . . . ?
Fe1 N4 N5 B1 -8.5(3) . . . . ?
Fe1 N4 N5 C6 171.5(2) . . . . ?
Fe1 N6 N7 B1 -1.7(4) . . . . ?
Fe1 N6 N7 C10 -176.1(2) . . . . ?
Fe1 N8 N9 B1 -0.6(4) . . . . ?
Fe1 N8 N9 C14 176.6(2) . . . . ?
Fe3 O1S C2S C1S 80.2(9) . . . . ?
N3 Fe3 O1S C2S -5.3(6) . . . . ?
N4 C4 C5 C6 0.2(4) . . . . ?
N4 C4 C5 C7 179.1(4) . . . . ?
N5 B1 N7 C10 115.6(4) . . . . ?
N5 B1 N7 N6 -57.2(3) . . . . ?
N5 B1 N9 C14 -119.1(4) . . . . ?
N5 B1 N9 N8 57.3(4) . . . . ?
N6 C8 C9 C10 0.4(4) . . . . ?
N6 C8 C9 C11 -179.0(4) . . . . ?
N7 B1 N5 C6 -116.4(4) . . . . ?
N7 B1 N5 N4 63.7(3) . . . . ?
N7 B1 N9 C14 126.8(4) . . . . ?
N7 B1 N9 N8 -56.8(4) . . . . ?
N8 C12 C13 C14 0.2(4) . . . . ?
N8 C12 C13 C15 -179.3(4) . . . . ?
N9 B1 N5 C6 128.2(3) . . . . ?
N9 B1 N5 N4 -51.7(4) . . . . ?
N9 B1 N7 C10 -129.4(4) . . . . ?
N9 B1 N7 N6 57.8(4) . . . . ?
N10 C16 C17 C18 1.8(7) . . . . ?
N10 C20 C21 N11 26.3(4) . . . . ?
N11 C22 C23 C24 153.9(5) . . . . ?
N11 C22 C23 N12 -28.2(5) . . . . ?
N11 C28 C29 C30 170.6(4) . . . . ?
N11 C28 C29 N13 -12.5(6) . . . . ?
N12 C23 C24 C25 0.0(9) . . . . ?
N13 C29 C30 C31 -3.0(8) . . . . ?
N14 C34 C35 C36 -0.9(10) . . . . ?
N14 C38 C39 N15 -27.4(5) . . . . ?
N14 Fe3 O1S C2S 82.3(6) . . . . ?
N15 C40 C41 C42 -160.6(4) . . . . ?
N15 C40 C41 N16 21.7(5) . . . . ?
N15 C46 C47 C48 -160.3(4) . . . . ?
N15 C46 C47 N17 24.5(5) . . . . ?
N16 C41 C42 C43 0.2(7) . . . . ?
N16 Fe3 O1S C2S 166.8(6) . . . . ?
N17 C47 C48 C49 -1.1(8) . . . . ?
N17 Fe3 O1S C2S -97.9(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 686 electrons were 
found in a volume of 2076Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C4H10O], 2[C4H10O] per Asymmetric Unit 
which account for 672 electrons 
per unit cell.
;
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 -0.102 0.250 520 172 '4 C4H10O'
2 0.500 0.102 0.750 518 171 '4 C4H10O'
3 0.273 0.056 0.067 8 0 ' '
4 0.727 0.056 0.433 8 0 ' '
5 1.000 0.398 0.250 520 172 '4 C4H10O'
6 1.000 0.602 0.750 518 171 '4 C4H10O'
7 0.773 0.444 0.567 8 0 ' '
8 0.227 0.444 0.933 8 0 ' '
9 0.773 0.556 0.067 8 0 ' '
10 0.227 0.556 0.433 8 0 ' '
11 0.273 0.944 0.567 8 0 ' '
12 0.727 0.944 0.933 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_150616d_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126717'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-100K
_chemical_formula_moiety         
'C106 H111.476 B2 Cl0.841 Fe6 N34 O5.366, 5.159(Cl O4), 6[C2H5OH]'
_chemical_formula_sum            'C106 H111.47 B2 Cl6 Fe6 N34 O26'
_chemical_formula_weight         2847.18
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.057(2)
_cell_length_b                   22.1418(18)
_cell_length_c                   24.2605(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.7590(10)
_cell_angle_gamma                90
_cell_volume                     13392.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5846
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62711
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14424
_reflns_number_total             19464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         19464
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.042
_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)+(0.0819P)²+34.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_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
 O10A-O13A = O10A-O11A = O10A-O12A = O13A-O11A = O13A-O12A = O11A-O12A
 2.35 with sigma of 0.01
 O10-O11 = O10-O12 = O10-O13 = O11-O12 = O11-O13 = O12-O13
 2.35 with sigma of 0.01
 Cl3A-O10A = Cl3A-O13A = Cl3-O13 = Cl3A-O11A = Cl3-O11 = Cl3-O10 = Cl3-O12 =
 Cl3A-O12A
 1.44 with sigma of 0.01
 Cl3A-O10A
 1.4 with sigma of 0.01
3. Rigid bond restraints
 O10, O11, O12, O13, O10A, O13A, O11A, O12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O10 \\sim O11 \\sim O12 \\sim O13 \\sim O10A \\sim O13A \\sim O11A \\sim O12A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O11) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12A) \\sim Ueq, Uanis(O11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(Cl3A)=Sof(O10A)=Sof(O12A)=Sof(O11A)=Sof(O13A)=1-FVAR(1)
 Sof(Cl3)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(O13)=Sof(O12)=Sof(O11)=Sof(O10)=
 FVAR(1)
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), C53(H53A,H53B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C12(H12), C10(H10), C8(H8), 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), C48(H48), C49(H49), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.27174(12) 0.84489(14) 0.30039(13) 0.0243(6) Uani 1 1 d . . . . .
H1 H 0.281546 0.840314 0.261656 0.029 Uiso 1 1 calc R U . . .
C1 C 0.28995(9) 0.84696(10) 0.48275(10) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.18641(9) 0.81296(11) 0.44621(10) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.21543(10) 0.92954(11) 0.45465(11) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.14190(10) 0.89038(12) 0.34017(12) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.119181 0.902544 0.367225 0.030 Uiso 1 1 calc R U . . .
C5 C 0.12586(11) 0.88585(13) 0.28358(12) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.17173(12) 0.86739(12) 0.26096(12) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.174449 0.860034 0.222769 0.033 Uiso 1 1 calc R U . . .
C7 C 0.07108(14) 0.89833(18) 0.25453(15) 0.0449(8) Uani 1 1 d . . . . .
H7A H 0.050229 0.860813 0.251577 0.067 Uiso 1 1 calc R U . . .
H7B H 0.074655 0.914169 0.217367 0.067 Uiso 1 1 calc R U . . .
H7C H 0.052660 0.928120 0.275736 0.067 Uiso 1 1 calc R U . . .
C14 C 0.27231(10) 0.72896(11) 0.40539(11) 0.0200(5) Uani 1 1 d . . . . .
H14 H 0.266073 0.716336 0.441610 0.024 Uiso 1 1 calc R U . . .
C13 C 0.28787(11) 0.69070(12) 0.36412(11) 0.0240(5) Uani 1 1 d . . . . .
C12 C 0.29221(11) 0.72892(12) 0.31909(12) 0.0259(5) Uani 1 1 d . . . . .
H12 H 0.302216 0.717017 0.283933 0.031 Uiso 1 1 calc R U . . .
C15 C 0.29655(15) 0.62398(13) 0.36780(14) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.290119 0.609887 0.404852 0.056 Uiso 1 1 calc R U . . .
H15B H 0.333538 0.614626 0.360960 0.056 Uiso 1 1 calc R U . . .
H15C H 0.271683 0.603691 0.340010 0.056 Uiso 1 1 calc R U . . .
C10 C 0.32746(11) 0.95432(12) 0.40171(13) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.329144 0.972671 0.437237 0.032 Uiso 1 1 calc R U . . .
C9 C 0.35757(12) 0.97209(14) 0.35908(14) 0.0332(6) Uani 1 1 d . . . . .
C8 C 0.34213(12) 0.93307(14) 0.31616(13) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.355587 0.933227 0.280924 0.037 Uiso 1 1 calc R U . . .
C11 C 0.39856(15) 1.02214(17) 0.36103(18) 0.0485(9) Uani 1 1 d . . . . .
H11A H 0.382808 1.059386 0.374033 0.073 Uiso 1 1 calc R U . . .
H11B H 0.409623 1.028616 0.323865 0.073 Uiso 1 1 calc R U . . .
H11C H 0.429871 1.010933 0.386444 0.073 Uiso 1 1 calc R U . . .
C33 C 0.40442(10) 0.74724(14) 0.43948(12) 0.0277(5) Uani 1 1 d . . . . .
H33 H 0.389000 0.710526 0.450516 0.033 Uiso 1 1 calc R U . . .
C32 C 0.42014(12) 0.75221(17) 0.38646(13) 0.0366(7) Uani 1 1 d . . . . .
H32 H 0.414801 0.719568 0.361099 0.044 Uiso 1 1 calc R U . . .
C31 C 0.44355(13) 0.80499(18) 0.37102(14) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.455261 0.808831 0.335133 0.049 Uiso 1 1 calc R U . . .
C30 C 0.44988(12) 0.85245(16) 0.40831(13) 0.0346(7) Uani 1 1 d . . . . .
H30 H 0.465978 0.889204 0.398384 0.041 Uiso 1 1 calc R U . . .
C29 C 0.43239(10) 0.84546(14) 0.46026(12) 0.0279(6) Uani 1 1 d . . . . .
C28 C 0.43106(12) 0.89658(14) 0.50058(12) 0.0310(6) Uani 1 1 d . . . . .
H28A H 0.463783 0.921495 0.499845 0.037 Uiso 1 1 calc R U . . .
H28B H 0.399553 0.922544 0.489852 0.037 Uiso 1 1 calc R U . . .
C22 C 0.39636(14) 0.91339(15) 0.59205(14) 0.0374(7) Uani 1 1 d . . . . .
H22A H 0.419207 0.946993 0.607586 0.045 Uiso 1 1 calc R U . . .
H22B H 0.365229 0.930643 0.568979 0.045 Uiso 1 1 calc R U . . .
C23 C 0.37767(13) 0.87569(15) 0.63793(13) 0.0351(7) Uani 1 1 d . . . . .
C24 C 0.36727(15) 0.89879(18) 0.68868(15) 0.0460(9) Uani 1 1 d . . . . .
H24 H 0.372384 0.940549 0.696526 0.055 Uiso 1 1 calc R U . . .
C25 C 0.34933(15) 0.86051(19) 0.72795(15) 0.0464(9) Uani 1 1 d . . . . .
H25 H 0.341904 0.875733 0.762985 0.056 Uiso 1 1 calc R U . . .
C26 C 0.34228(13) 0.79960(17) 0.71564(13) 0.0381(7) Uani 1 1 d . . . . .
H26 H 0.330176 0.772561 0.742133 0.046 Uiso 1 1 calc R U . . .
C27 C 0.35320(11) 0.77895(14) 0.66405(11) 0.0281(6) Uani 1 1 d . . . . .
H27 H 0.348567 0.737286 0.655536 0.034 Uiso 1 1 calc R U . . .
C16 C 0.48243(12) 0.86173(17) 0.58705(14) 0.0409(8) Uani 1 1 d . . . . .
H16A H 0.509406 0.883631 0.567535 0.049 Uiso 1 1 calc R U . . .
H16B H 0.483737 0.878039 0.625154 0.049 Uiso 1 1 calc R U . . .
C17 C 0.49624(11) 0.79630(17) 0.58963(12) 0.0373(7) Uani 1 1 d . . . . .
C18 C 0.54800(13) 0.7754(2) 0.60518(16) 0.0535(11) Uani 1 1 d . . . . .
H18 H 0.576965 0.803139 0.611080 0.064 Uiso 1 1 calc R U . . .
C19 C 0.55681(14) 0.7152(3) 0.61185(18) 0.0612(12) Uani 1 1 d . . . . .
H19 H 0.591988 0.700548 0.622450 0.073 Uiso 1 1 calc R U . . .
C20 C 0.51406(14) 0.6749(2) 0.60310(17) 0.0513(10) Uani 1 1 d . . . . .
H20 H 0.519236 0.632790 0.608684 0.062 Uiso 1 1 calc R U . . .
C21 C 0.46368(12) 0.69821(17) 0.58598(14) 0.0375(7) Uani 1 1 d . . . . .
H21 H 0.434400 0.671126 0.578827 0.045 Uiso 1 1 calc R U . . .
C45 C 0.11871(17) 1.05081(15) 0.36171(14) 0.0444(8) Uani 1 1 d . . . . .
H45 H 0.086413 1.033458 0.371825 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1236(2) 1.06293(19) 0.30670(17) 0.0622(12) Uani 1 1 d . . . . .
H44 H 0.095376 1.053046 0.279011 0.075 Uiso 1 1 calc R U . . .
C43 C 0.1693(3) 1.0893(2) 0.29272(19) 0.0763(16) Uani 1 1 d . . . . .
H43 H 0.173092 1.098359 0.255034 0.092 Uiso 1 1 calc R U . . .
C42 C 0.2103(2) 1.10288(19) 0.33298(18) 0.0645(13) Uani 1 1 d . . . . .
H42 H 0.242056 1.122055 0.323607 0.077 Uiso 1 1 calc R U . . .
C41 C 0.20413(17) 1.08797(14) 0.38750(15) 0.0433(8) Uani 1 1 d . . . . .
C40 C 0.24826(15) 1.09586(15) 0.43296(17) 0.0441(8) Uani 1 1 d . . . . .
H40A H 0.272536 1.060519 0.433834 0.053 Uiso 1 1 calc R U . . .
H40B H 0.269365 1.132251 0.425592 0.053 Uiso 1 1 calc R U . . .
C39 C 0.21301(13) 1.16594(13) 0.49952(15) 0.0369(7) Uani 1 1 d . . . . .
H39A H 0.235189 1.193104 0.478775 0.044 Uiso 1 1 calc R U . . .
H39B H 0.222111 1.173889 0.539517 0.044 Uiso 1 1 calc R U . . .
C38 C 0.15502(13) 1.18063(13) 0.48440(13) 0.0330(6) Uani 1 1 d . . . . .
C37 C 0.13718(16) 1.23907(15) 0.47225(18) 0.0484(9) Uani 1 1 d . . . . .
H37 H 0.162064 1.271302 0.471046 0.058 Uiso 1 1 calc R U . . .
C36 C 0.08365(18) 1.24937(17) 0.4621(2) 0.0584(11) Uani 1 1 d . . . . .
H36 H 0.070743 1.289103 0.454256 0.070 Uiso 1 1 calc R U . . .
C35 C 0.04820(16) 1.20204(18) 0.46332(19) 0.0534(10) Uani 1 1 d . . . . .
H35 H 0.010694 1.208782 0.456322 0.064 Uiso 1 1 calc R U . . .
C34 C 0.06766(13) 1.14499(15) 0.47473(15) 0.0385(7) Uani 1 1 d . . . . .
H34 H 0.043174 1.112267 0.475073 0.046 Uiso 1 1 calc R U . . .
C46 C 0.26515(13) 1.07903(17) 0.53280(17) 0.0449(8) Uani 1 1 d . . . . .
H46A H 0.292529 1.110229 0.543536 0.054 Uiso 1 1 calc R U . . .
H46B H 0.283683 1.043004 0.519838 0.054 Uiso 1 1 calc R U . . .
C47 C 0.23686(14) 1.06282(15) 0.58129(16) 0.0407(8) Uani 1 1 d . . . . .
C48 C 0.26345(19) 1.05831(17) 0.63489(18) 0.0555(11) Uani 1 1 d . . . . .
H48 H 0.300475 1.068070 0.641292 0.067 Uiso 1 1 calc R U . . .
C49 C 0.2364(2) 1.04012(18) 0.67727(18) 0.0603(13) Uani 1 1 d . . . . .
H49 H 0.254354 1.036484 0.713512 0.072 Uiso 1 1 calc R U . . .
C50 C 0.1831(2) 1.02696(15) 0.66768(16) 0.0528(11) Uani 1 1 d . . . . .
H50 H 0.163502 1.014477 0.697274 0.063 Uiso 1 1 calc R U . . .
C51 C 0.15738(16) 1.03202(14) 0.61391(15) 0.0414(8) Uani 1 1 d . . . . .
H51 H 0.120202 1.023163 0.607147 0.050 Uiso 1 1 calc R U . . .
Fe1 Fe 0.24083(2) 0.86100(2) 0.42107(2) 0.01706(8) Uani 1 1 d . . . . .
Fe2 Fe 0.38698(2) 0.79565(2) 0.55027(2) 0.02061(9) Uani 1 1 d . . . . .
Fe3 Fe 0.15356(2) 1.04614(2) 0.48686(2) 0.02620(10) Uani 1 1 d . . . . .
N1 N 0.32422(8) 0.83609(10) 0.51726(9) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.15259(8) 0.77872(10) 0.45355(9) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.19888(10) 0.97172(11) 0.47588(11) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.19364(8) 0.87528(10) 0.35127(9) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.21170(9) 0.86156(10) 0.30171(9) 0.0224(4) Uani 1 1 d . . . . .
N8 N 0.26738(8) 0.78606(9) 0.38685(9) 0.0191(4) Uani 1 1 d . . . . .
N9 N 0.27988(9) 0.78550(10) 0.33372(9) 0.0216(4) Uani 1 1 d . . . . .
N6 N 0.29565(9) 0.90730(10) 0.38507(9) 0.0225(4) Uani 1 1 d . . . . .
N7 N 0.30479(9) 0.89455(10) 0.33218(9) 0.0247(4) Uani 1 1 d . . . . .
N13 N 0.41059(8) 0.79323(11) 0.47541(9) 0.0237(4) Uani 1 1 d . . . . .
N10 N 0.42792(10) 0.87247(12) 0.55771(10) 0.0297(5) Uani 1 1 d . . . . .
N12 N 0.37028(9) 0.81644(11) 0.62544(9) 0.0260(5) Uani 1 1 d . . . . .
N11 N 0.45493(9) 0.75754(13) 0.57919(10) 0.0305(5) Uani 1 1 d . . . . .
N16 N 0.15844(12) 1.06292(11) 0.40115(11) 0.0334(6) Uani 1 1 d . . . . .
N15 N 0.22686(10) 1.10219(11) 0.48760(12) 0.0340(6) Uani 1 1 d . . . . .
N14 N 0.12047(10) 1.13420(11) 0.48544(10) 0.0294(5) Uani 1 1 d . . . . .
N17 N 0.18498(11) 1.04937(11) 0.57155(11) 0.0326(5) Uani 1 1 d . . . . .
O1 O 0.08855(10) 1.01080(11) 0.48975(11) 0.0447(6) Uani 1 1 d . . . . .
C53 C 0.0665(3) 0.9566(3) 0.4796(3) 0.0918(19) Uani 1 1 d . . . . .
H53A H 0.081464 0.939202 0.446788 0.110 Uiso 1 1 calc R U . . .
H53B H 0.027493 0.961990 0.469832 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28451(3) 1.25230(4) 0.36189(3) 0.03230(15) Uani 1 1 d . . . . .
Cl2 Cl 0.41697(3) 1.06824(3) 0.53548(4) 0.03798(18) Uani 1 1 d . . . . .
Cl3 Cl 0.02618(9) 0.95141(15) 0.66475(10) 0.0756(10) Uani 0.579(5) 1 d D . P A
1
O3 O 0.31106(10) 1.30962(11) 0.36532(11) 0.0437(6) Uani 1 1 d . . . . .
O8 O 0.37674(10) 1.02941(12) 0.50866(14) 0.0574(8) Uani 1 1 d . . . . .
O4 O 0.26396(16) 1.2414(2) 0.30692(12) 0.0872(13) Uani 1 1 d . . . . .
O7 O 0.39522(11) 1.09952(14) 0.57982(12) 0.0554(7) Uani 1 1 d . . . . .
O2 O 0.24192(16) 1.25025(19) 0.39546(16) 0.0925(15) Uani 1 1 d . . . . .
O9 O 0.46296(10) 1.03299(12) 0.55559(15) 0.0580(8) Uani 1 1 d . . . . .
O5 O 0.32127(14) 1.20658(19) 0.3783(3) 0.149(3) Uani 1 1 d . . . . .
O6 O 0.43307(12) 1.11216(13) 0.49721(14) 0.0604(8) Uani 1 1 d . . . . .
C52 C 0.0744(3) 0.9128(3) 0.5251(3) 0.095(2) Uani 1 1 d . . . . .
H52A H 0.045413 0.882941 0.521435 0.142 Uiso 0.579(5) 1 calc R U P A 1
H52B H 0.074213 0.933943 0.560595 0.142 Uiso 0.579(5) 1 calc R U P A 1
H52C H 0.108931 0.892289 0.523780 0.142 Uiso 0.579(5) 1 calc R U P A 1
O13 O 0.0826(2) 0.9448(4) 0.6749(3) 0.073(2) Uani 0.579(5) 1 d D U P A 1
O12 O 0.0023(4) 0.8980(4) 0.6378(5) 0.134(4) Uani 0.579(5) 1 d D U P A 1
O11 O 0.0135(4) 1.0025(4) 0.6286(4) 0.150(4) Uani 0.579(5) 1 d D U P A 1
Cl3A Cl 0.0426(3) 0.9178(4) 0.6419(4) 0.227(6) Uani 0.421(5) 1 d D . P A 2
O10A O 0.0566(6) 0.9037(7) 0.5877(4) 0.167(6) Uani 0.421(5) 1 d D U P A 2
O12A O -0.0029(6) 0.8816(8) 0.6553(8) 0.181(7) Uani 0.421(5) 1 d D U P A 2
O10 O 0.0030(3) 0.9615(4) 0.7151(3) 0.104(3) Uani 0.579(5) 1 d D U P A 1
O11A O 0.0273(7) 0.9811(5) 0.6431(7) 0.149(5) Uani 0.421(5) 1 d D U P A 2
O13A O 0.0861(5) 0.9046(8) 0.6823(5) 0.148(6) Uani 0.421(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.553(4) . ?
B1 N9 1.547(4) . ?
B1 N7 1.537(4) . ?
C1 Fe1 1.866(2) . ?
C1 N1 1.163(3) . ?
C2 Fe1 1.879(2) . ?
C2 N2 1.164(3) . ?
C3 Fe1 1.864(3) . ?
C3 N3 1.163(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C4 N4 1.340(3) . ?
C5 C6 1.384(4) . ?
C5 C7 1.504(4) . ?
C6 H6 0.9500 . ?
C6 N5 1.341(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C14 N8 1.343(3) . ?
C13 C12 1.395(4) . ?
C13 C15 1.495(4) . ?
C12 H12 0.9500 . ?
C12 N9 1.346(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.396(4) . ?
C10 N6 1.348(3) . ?
C9 C8 1.378(5) . ?
C9 C11 1.508(4) . ?
C8 H8 0.9500 . ?
C8 N7 1.352(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(4) . ?
C33 N13 1.339(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(4) . ?
C29 C28 1.499(4) . ?
C29 N13 1.346(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N10 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(4) . ?
C22 N10 1.508(4) . ?
C23 C24 1.382(4) . ?
C23 N12 1.355(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 N12 1.353(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.490(5) . ?
C16 N10 1.495(4) . ?
C17 C18 1.393(5) . ?
C17 N11 1.349(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C21 N11 1.339(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(5) . ?
C45 N16 1.337(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.360(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(5) . ?
C41 C40 1.492(6) . ?
C41 N16 1.343(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N15 1.486(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.498(4) . ?
C39 N15 1.489(4) . ?
C38 C37 1.391(4) . ?
C38 N14 1.346(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.358(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 N14 1.344(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.477(6) . ?
C46 N15 1.474(5) . ?
C47 C48 1.404(5) . ?
C47 N17 1.331(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.348(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(5) . ?
C51 H51 0.9500 . ?
C51 N17 1.351(5) . ?
Fe1 N4 1.991(2) . ?
Fe1 N8 1.999(2) . ?
Fe1 N6 1.986(2) . ?
Fe2 N1 1.914(2) . ?
Fe2 N2 1.920(2) 7_566 ?
Fe2 N13 1.966(2) . ?
Fe2 N10 1.985(2) . ?
Fe2 N12 1.966(2) . ?
Fe2 N11 1.966(2) . ?
Fe3 N3 2.034(2) . ?
Fe3 N16 2.128(3) . ?
Fe3 N15 2.215(3) . ?
Fe3 N14 2.118(2) . ?
Fe3 N17 2.127(3) . ?
Fe3 O1 1.815(3) . ?
N4 N5 1.361(3) . ?
N8 N9 1.357(3) . ?
N6 N7 1.355(3) . ?
O1 C53 1.335(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.468(8) . ?
Cl1 O3 1.431(3) . ?
Cl1 O4 1.402(3) . ?
Cl1 O2 1.407(3) . ?
Cl1 O5 1.399(4) . ?
Cl2 O8 1.431(3) . ?
Cl2 O7 1.432(3) . ?
Cl2 O9 1.436(3) . ?
Cl2 O6 1.430(3) . ?
Cl3 O13 1.418(5) . ?
Cl3 O12 1.451(6) . ?
Cl3 O11 1.446(7) . ?
Cl3 O10 1.423(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O10A 1.637(12) . ?
Cl3A O10A 1.428(6) . ?
Cl3A O12A 1.458(8) . ?
Cl3A O11A 1.454(8) . ?
Cl3A O13A 1.421(8) . ?
O10 O10 1.713(12) 2_556 ?

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 111.9 . . ?
N9 B1 H1 111.9 . . ?
N9 B1 N5 105.6(2) . . ?
N7 B1 H1 111.9 . . ?
N7 B1 N5 107.1(2) . . ?
N7 B1 N9 108.1(2) . . ?
N1 C1 Fe1 172.8(2) . . ?
N2 C2 Fe1 169.0(2) . . ?
N3 C3 Fe1 178.9(3) . . ?
C5 C4 H4 124.5 . . ?
N4 C4 H4 124.5 . . ?
N4 C4 C5 110.9(3) . . ?
C4 C5 C7 127.4(3) . . ?
C6 C5 C4 104.0(2) . . ?
C6 C5 C7 128.6(3) . . ?
C5 C6 H6 125.5 . . ?
N5 C6 C5 108.9(2) . . ?
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 C14 H14 124.6 . . ?
N8 C14 H14 124.6 . . ?
N8 C14 C13 110.7(2) . . ?
C14 C13 C15 127.3(3) . . ?
C12 C13 C14 104.1(2) . . ?
C12 C13 C15 128.6(3) . . ?
C13 C12 H12 125.7 . . ?
N9 C12 C13 108.7(2) . . ?
N9 C12 H12 125.7 . . ?
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 C10 H10 125.0 . . ?
N6 C10 H10 125.0 . . ?
N6 C10 C9 110.1(3) . . ?
C10 C9 C11 126.9(3) . . ?
C8 C9 C10 104.6(3) . . ?
C8 C9 C11 128.5(3) . . ?
C9 C8 H8 125.4 . . ?
N7 C8 C9 109.2(3) . . ?
N7 C8 H8 125.4 . . ?
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 119.4 . . ?
N13 C33 H33 119.4 . . ?
N13 C33 C32 121.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 118.9(3) . . ?
C29 C30 H30 120.5 . . ?
C30 C29 C28 122.7(3) . . ?
N13 C29 C30 121.3(3) . . ?
N13 C29 C28 115.8(2) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N10 C28 C29 110.0(2) . . ?
N10 C28 H28A 109.7 . . ?
N10 C28 H28B 109.7 . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C23 C22 N10 107.2(3) . . ?
N10 C22 H22A 110.3 . . ?
N10 C22 H22B 110.3 . . ?
C24 C23 C22 123.7(3) . . ?
N12 C23 C22 114.7(3) . . ?
N12 C23 C24 121.6(3) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.1 . . ?
N12 C27 C26 121.9(3) . . ?
N12 C27 H27 119.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C17 C16 N10 111.8(2) . . ?
N10 C16 H16A 109.2 . . ?
N10 C16 H16B 109.2 . . ?
C18 C17 C16 122.7(3) . . ?
N11 C17 C16 116.1(3) . . ?
N11 C17 C18 121.1(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 118.9 . . ?
N11 C21 C20 122.3(3) . . ?
N11 C21 H21 118.9 . . ?
C44 C45 H45 119.3 . . ?
N16 C45 H45 119.3 . . ?
N16 C45 C44 121.5(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 C45 118.9(5) . . ?
C43 C44 H44 120.5 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C43 C42 H42 120.7 . . ?
C43 C42 C41 118.6(4) . . ?
C41 C42 H42 120.7 . . ?
C42 C41 C40 122.2(4) . . ?
N16 C41 C42 120.8(4) . . ?
N16 C41 C40 116.9(3) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N15 C40 C41 111.3(3) . . ?
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 113.4(2) . . ?
C37 C38 C39 122.5(3) . . ?
N14 C38 C39 116.1(3) . . ?
N14 C38 C37 121.4(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C35 C34 H34 119.1 . . ?
N14 C34 C35 121.7(3) . . ?
N14 C34 H34 119.1 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
N15 C46 H46A 109.6 . . ?
N15 C46 H46B 109.6 . . ?
N15 C46 C47 110.4(3) . . ?
C48 C47 C46 122.3(4) . . ?
N17 C47 C46 116.8(3) . . ?
N17 C47 C48 120.9(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
N17 C51 C50 120.6(4) . . ?
N17 C51 H51 119.7 . . ?
C1 Fe1 C2 95.01(10) . . ?
C1 Fe1 N4 175.07(10) . . ?
C1 Fe1 N8 88.54(9) . . ?
C1 Fe1 N6 90.51(10) . . ?
C2 Fe1 N4 88.71(10) . . ?
C2 Fe1 N8 86.99(9) . . ?
C2 Fe1 N6 172.71(10) . . ?
C3 Fe1 C1 90.68(11) . . ?
C3 Fe1 C2 91.63(11) . . ?
C3 Fe1 N4 92.45(10) . . ?
C3 Fe1 N8 178.34(10) . . ?
C3 Fe1 N6 93.07(10) . . ?
N4 Fe1 N8 88.43(9) . . ?
N6 Fe1 N4 85.52(9) . . ?
N6 Fe1 N8 88.39(9) . . ?
N1 Fe2 N2 88.99(9) . 7_566 ?
N1 Fe2 N13 86.39(9) . . ?
N1 Fe2 N10 91.87(10) . . ?
N1 Fe2 N12 92.07(10) . . ?
N1 Fe2 N11 174.95(10) . . ?
N2 Fe2 N13 97.69(9) 7_566 . ?
N2 Fe2 N10 177.55(10) 7_566 . ?
N2 Fe2 N12 95.08(9) 7_566 . ?
N2 Fe2 N11 94.21(10) 7_566 . ?
N13 Fe2 N10 84.65(10) . . ?
N12 Fe2 N13 167.10(10) . . ?
N12 Fe2 N10 82.60(10) . . ?
N11 Fe2 N13 89.31(10) . . ?
N11 Fe2 N10 85.08(11) . . ?
N11 Fe2 N12 91.53(10) . . ?
N3 Fe3 N16 85.75(10) . . ?
N3 Fe3 N15 88.94(10) . . ?
N3 Fe3 N14 165.17(10) . . ?
N3 Fe3 N17 89.79(10) . . ?
N16 Fe3 N15 77.36(11) . . ?
N14 Fe3 N16 83.35(10) . . ?
N14 Fe3 N15 78.89(10) . . ?
N14 Fe3 N17 95.22(9) . . ?
N17 Fe3 N16 152.42(11) . . ?
N17 Fe3 N15 75.34(11) . . ?
O1 Fe3 N3 99.84(11) . . ?
O1 Fe3 N16 104.65(12) . . ?
O1 Fe3 N15 171.08(10) . . ?
O1 Fe3 N14 92.64(11) . . ?
O1 Fe3 N17 102.94(12) . . ?
C1 N1 Fe2 156.1(2) . . ?
C2 N2 Fe2 158.7(2) . 7_566 ?
C3 N3 Fe3 159.6(2) . . ?
C4 N4 Fe1 133.69(19) . . ?
C4 N4 N5 106.2(2) . . ?
N5 N4 Fe1 119.63(16) . . ?
C6 N5 B1 131.4(2) . . ?
C6 N5 N4 109.9(2) . . ?
N4 N5 B1 118.7(2) . . ?
C14 N8 Fe1 131.71(18) . . ?
C14 N8 N9 106.7(2) . . ?
N9 N8 Fe1 121.36(16) . . ?
C12 N9 B1 132.5(2) . . ?
C12 N9 N8 109.9(2) . . ?
N8 N9 B1 117.3(2) . . ?
C10 N6 Fe1 132.9(2) . . ?
C10 N6 N7 107.1(2) . . ?
N7 N6 Fe1 119.93(17) . . ?
C8 N7 B1 131.4(2) . . ?
C8 N7 N6 109.2(2) . . ?
N6 N7 B1 119.4(2) . . ?
C33 N13 C29 119.9(3) . . ?
C33 N13 Fe2 126.6(2) . . ?
C29 N13 Fe2 113.38(19) . . ?
C28 N10 C22 112.2(3) . . ?
C28 N10 Fe2 107.24(17) . . ?
C22 N10 Fe2 105.68(17) . . ?
C16 N10 C28 111.6(2) . . ?
C16 N10 C22 109.7(3) . . ?
C16 N10 Fe2 110.3(2) . . ?
C23 N12 Fe2 113.39(19) . . ?
C27 N12 C23 119.0(3) . . ?
C27 N12 Fe2 127.6(2) . . ?
C17 N11 Fe2 114.5(2) . . ?
C21 N11 C17 119.2(3) . . ?
C21 N11 Fe2 126.2(2) . . ?
C45 N16 C41 119.9(3) . . ?
C45 N16 Fe3 123.5(2) . . ?
C41 N16 Fe3 116.6(2) . . ?
C40 N15 C39 112.0(3) . . ?
C40 N15 Fe3 108.2(2) . . ?
C39 N15 Fe3 108.87(18) . . ?
C46 N15 C40 111.4(3) . . ?
C46 N15 C39 109.4(3) . . ?
C46 N15 Fe3 106.8(2) . . ?
C38 N14 Fe3 116.9(2) . . ?
C34 N14 C38 118.9(3) . . ?
C34 N14 Fe3 122.9(2) . . ?
C47 N17 C51 119.6(3) . . ?
C47 N17 Fe3 116.1(2) . . ?
C51 N17 Fe3 123.9(2) . . ?
C53 O1 Fe3 137.5(4) . . ?
O1 C53 H53A 108.4 . . ?
O1 C53 H53B 108.4 . . ?
O1 C53 C52 115.6(5) . . ?
H53A C53 H53B 107.4 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
O4 Cl1 O3 109.4(2) . . ?
O4 Cl1 O2 108.5(2) . . ?
O2 Cl1 O3 111.72(18) . . ?
O5 Cl1 O3 109.64(19) . . ?
O5 Cl1 O4 108.3(4) . . ?
O5 Cl1 O2 109.2(3) . . ?
O8 Cl2 O7 109.18(17) . . ?
O8 Cl2 O9 109.42(16) . . ?
O7 Cl2 O9 111.1(2) . . ?
O6 Cl2 O8 110.2(2) . . ?
O6 Cl2 O7 108.19(19) . . ?
O6 Cl2 O9 108.72(18) . . ?
O13 Cl3 O12 110.7(5) . . ?
O13 Cl3 O11 109.9(5) . . ?
O13 Cl3 O10 110.7(4) . . ?
O11 Cl3 O12 108.0(5) . . ?
O10 Cl3 O12 109.3(5) . . ?
O10 Cl3 O11 108.3(5) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C53 C52 O10A 138.6(8) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10A Cl3A O12A 110.8(7) . . ?
O10A Cl3A O11A 108.6(7) . . ?
O11A Cl3A O12A 108.1(7) . . ?
O13A Cl3A O10A 110.4(7) . . ?
O13A Cl3A O12A 107.2(7) . . ?
O13A Cl3A O11A 111.7(7) . . ?
Cl3A O10A C52 160.3(12) . . ?
Cl3 O10 O10 158.7(7) . 2_556 ?

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 0.0(3) . . . . ?
C4 N4 N5 B1 177.2(2) . . . . ?
C4 N4 N5 C6 -0.7(3) . . . . ?
C5 C4 N4 Fe1 -170.9(2) . . . . ?
C5 C4 N4 N5 0.8(3) . . . . ?
C5 C6 N5 B1 -177.2(3) . . . . ?
C5 C6 N5 N4 0.4(3) . . . . ?
C7 C5 C6 N5 -179.9(3) . . . . ?
C14 C13 C12 N9 0.0(3) . . . . ?
C14 N8 N9 B1 173.9(2) . . . . ?
C14 N8 N9 C12 0.3(3) . . . . ?
C13 C14 N8 Fe1 173.95(18) . . . . ?
C13 C14 N8 N9 -0.3(3) . . . . ?
C13 C12 N9 B1 -172.4(3) . . . . ?
C13 C12 N9 N8 -0.1(3) . . . . ?
C15 C13 C12 N9 178.8(3) . . . . ?
C10 C9 C8 N7 0.3(3) . . . . ?
C10 N6 N7 B1 -176.5(2) . . . . ?
C10 N6 N7 C8 0.3(3) . . . . ?
C9 C10 N6 Fe1 -177.2(2) . . . . ?
C9 C10 N6 N7 -0.1(3) . . . . ?
C9 C8 N7 B1 175.9(3) . . . . ?
C9 C8 N7 N6 -0.4(3) . . . . ?
C11 C9 C8 N7 179.1(3) . . . . ?
C33 C32 C31 C30 -1.4(5) . . . . ?
C32 C33 N13 C29 0.0(4) . . . . ?
C32 C33 N13 Fe2 176.3(2) . . . . ?
C32 C31 C30 C29 0.0(5) . . . . ?
C31 C30 C29 C28 -172.0(3) . . . . ?
C31 C30 C29 N13 1.5(4) . . . . ?
C30 C29 C28 N10 -161.6(3) . . . . ?
C30 C29 N13 C33 -1.5(4) . . . . ?
C30 C29 N13 Fe2 -178.2(2) . . . . ?
C29 C28 N10 C22 -147.4(2) . . . . ?
C29 C28 N10 C16 89.1(3) . . . . ?
C29 C28 N10 Fe2 -31.8(3) . . . . ?
C28 C29 N13 C33 172.4(2) . . . . ?
C28 C29 N13 Fe2 -4.3(3) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C22 C23 N12 C27 -179.6(3) . . . . ?
C22 C23 N12 Fe2 0.7(3) . . . . ?
C23 C22 N10 C28 158.4(2) . . . . ?
C23 C22 N10 C16 -77.0(3) . . . . ?
C23 C22 N10 Fe2 41.9(3) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C23 N12 C27 -1.2(5) . . . . ?
C24 C23 N12 Fe2 179.1(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 N12 -0.3(5) . . . . ?
C26 C27 N12 C23 1.0(4) . . . . ?
C26 C27 N12 Fe2 -179.3(2) . . . . ?
C16 C17 C18 C19 173.6(4) . . . . ?
C16 C17 N11 C21 -173.7(3) . . . . ?
C16 C17 N11 Fe2 10.0(3) . . . . ?
C17 C16 N10 C28 -104.5(3) . . . . ?
C17 C16 N10 C22 130.6(3) . . . . ?
C17 C16 N10 Fe2 14.6(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C17 N11 C21 2.5(5) . . . . ?
C18 C17 N11 Fe2 -173.8(3) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C19 C20 C21 N11 -1.8(6) . . . . ?
C20 C21 N11 C17 -0.4(5) . . . . ?
C20 C21 N11 Fe2 175.4(3) . . . . ?
C45 C44 C43 C42 0.7(7) . . . . ?
C44 C45 N16 C41 0.6(5) . . . . ?
C44 C45 N16 Fe3 179.5(3) . . . . ?
C44 C43 C42 C41 1.3(7) . . . . ?
C43 C42 C41 C40 174.3(4) . . . . ?
C43 C42 C41 N16 -2.5(6) . . . . ?
C42 C41 C40 N15 155.9(3) . . . . ?
C42 C41 N16 C45 1.6(5) . . . . ?
C42 C41 N16 Fe3 -177.4(3) . . . . ?
C41 C40 N15 C39 -86.6(3) . . . . ?
C41 C40 N15 C46 150.5(3) . . . . ?
C41 C40 N15 Fe3 33.5(3) . . . . ?
C40 C41 N16 C45 -175.4(3) . . . . ?
C40 C41 N16 Fe3 5.6(4) . . . . ?
C39 C38 C37 C36 -176.1(4) . . . . ?
C39 C38 N14 C34 177.0(3) . . . . ?
C39 C38 N14 Fe3 -15.8(4) . . . . ?
C38 C39 N15 C40 95.5(3) . . . . ?
C38 C39 N15 C46 -140.5(3) . . . . ?
C38 C39 N15 Fe3 -24.2(3) . . . . ?
C38 C37 C36 C35 -0.9(7) . . . . ?
C37 C38 N14 C34 -0.3(5) . . . . ?
C37 C38 N14 Fe3 166.9(3) . . . . ?
C37 C36 C35 C34 0.0(7) . . . . ?
C36 C35 C34 N14 0.8(6) . . . . ?
C35 C34 N14 C38 -0.6(5) . . . . ?
C35 C34 N14 Fe3 -167.0(3) . . . . ?
C46 C47 C48 C49 -176.3(3) . . . . ?
C46 C47 N17 C51 177.5(3) . . . . ?
C46 C47 N17 Fe3 5.2(4) . . . . ?
C47 C46 N15 C40 -157.4(3) . . . . ?
C47 C46 N15 C39 78.3(3) . . . . ?
C47 C46 N15 Fe3 -39.4(3) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C48 C47 N17 C51 1.0(4) . . . . ?
C48 C47 N17 Fe3 -171.4(2) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C49 C50 C51 N17 0.4(5) . . . . ?
C50 C51 N17 C47 -1.2(4) . . . . ?
C50 C51 N17 Fe3 170.5(2) . . . . ?
Fe1 C2 N2 Fe2 35.3(15) . . . 7_566 ?
Fe1 N4 N5 B1 -9.7(3) . . . . ?
Fe1 N4 N5 C6 172.30(17) . . . . ?
Fe1 N8 N9 B1 -1.1(3) . . . . ?
Fe1 N8 N9 C12 -174.69(17) . . . . ?
Fe1 N6 N7 B1 1.0(3) . . . . ?
Fe1 N6 N7 C8 177.83(18) . . . . ?
Fe3 O1 C53 C52 84.4(8) . . . . ?
N2 C2 Fe1 C1 -127.3(11) . . . . ?
N2 C2 Fe1 C3 141.8(11) . . . . ?
N2 C2 Fe1 N4 49.4(11) . . . . ?
N2 C2 Fe1 N8 -39.1(11) . . . . ?
N3 Fe3 O1 C53 -11.1(5) . . . . ?
N4 C4 C5 C6 -0.5(3) . . . . ?
N4 C4 C5 C7 179.5(3) . . . . ?
N5 B1 N9 C12 114.4(3) . . . . ?
N5 B1 N9 N8 -57.4(3) . . . . ?
N5 B1 N7 C8 -120.3(3) . . . . ?
N5 B1 N7 N6 55.7(3) . . . . ?
N8 C14 C13 C12 0.2(3) . . . . ?
N8 C14 C13 C15 -178.7(3) . . . . ?
N9 B1 N5 C6 -118.0(3) . . . . ?
N9 B1 N5 N4 64.6(3) . . . . ?
N9 B1 N7 C8 126.4(3) . . . . ?
N9 B1 N7 N6 -57.6(3) . . . . ?
N6 C10 C9 C8 -0.1(3) . . . . ?
N6 C10 C9 C11 -178.9(3) . . . . ?
N7 B1 N5 C6 127.0(3) . . . . ?
N7 B1 N5 N4 -50.4(3) . . . . ?
N7 B1 N9 C12 -131.3(3) . . . . ?
N7 B1 N9 N8 56.9(3) . . . . ?
N13 C33 C32 C31 1.4(4) . . . . ?
N13 C29 C28 N10 24.6(3) . . . . ?
N10 C22 C23 C24 152.9(3) . . . . ?
N10 C22 C23 N12 -28.7(4) . . . . ?
N10 C16 C17 C18 167.5(3) . . . . ?
N10 C16 C17 N11 -16.4(4) . . . . ?
N12 C23 C24 C25 0.6(6) . . . . ?
N11 C17 C18 C19 -2.3(6) . . . . ?
N16 C45 C44 C43 -1.8(6) . . . . ?
N16 C41 C40 N15 -27.2(4) . . . . ?
N16 Fe3 O1 C53 77.0(5) . . . . ?
N15 C39 C38 C37 -155.4(3) . . . . ?
N15 C39 C38 N14 27.3(4) . . . . ?
N15 C46 C47 C48 -159.1(3) . . . . ?
N15 C46 C47 N17 24.4(4) . . . . ?
N14 C38 C37 C36 1.1(6) . . . . ?
N14 Fe3 O1 C53 160.8(5) . . . . ?
N17 C47 C48 C49 0.0(5) . . . . ?
N17 Fe3 O1 C53 -103.2(5) . . . . ?
O1 C53 C52 O10A 66.3(13) . . . . ?
C53 C52 O10A Cl3A -34(4) . . . . ?
O13 Cl3 O10 O10 -21.1(14) . . . 2_556 ?
O12 Cl3 O10 O10 101.0(13) . . . 2_556 ?
O11 Cl3 O10 O10 -141.6(12) . . . 2_556 ?
O12A Cl3A O10A C52 137(3) . . . . ?
O11A Cl3A O10A C52 19(4) . . . . ?
O13A Cl3A O10A C52 -104(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 568 electrons were 
found in a volume of 1676Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C2H5OH] per Formula Unit 
which account for 624 electrons 
per unit cell.
;
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 -0.093 0.250 419 142 '6 C2H5OH'
2 0.500 0.093 0.750 419 142 '6 C2H5OH'
3 1.000 0.407 0.250 419 142 '6 C2H5OH'
4 1.000 0.593 0.750 419 142 '6 C2H5OH'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
