# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_zhy4b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239176'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H46 B Fe3 N7 S6 Si W, C8 H20 N'
_chemical_formula_sum            'C32 H66 B Fe3 N8 S6 Si W'
_chemical_formula_weight         1145.58
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.874(7)
_cell_length_b                   10.959(7)
_cell_length_c                   21.676(13)
_cell_angle_alpha                77.845(7)
_cell_angle_beta                 87.681(7)
_cell_angle_gamma                77.903(7)
_cell_volume                     2469(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.465
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.6347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27481
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                9592
_reflns_number_total             10997
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10997
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.073
_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)+(0.0335P)²+4.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0860
_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
 C16-C17
 1.54 with sigma of 0.02
 C18-C19
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4, C18
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 S5, C16
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4.a Ternary CH refined with riding coordinates:
 B00Q(H00Q)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B), C27(H27A,H27B), C26(H26A,H26B), C20(H20A,
 H20B), C18(H18A,H18B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C3(H3)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C),
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C),
  C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
W1 W 0.68520(2) 0.30329(2) 0.70649(2) 0.03133(6) Uani 1 1 d . . . . .
Fe3 Fe 0.84583(5) 0.44498(5) 0.74162(3) 0.03577(13) Uani 1 1 d . . . . .
Fe2 Fe 0.64472(5) 0.42233(5) 0.80986(3) 0.03532(13) Uani 1 1 d . . . . .
Fe1 Fe 0.83157(5) 0.22657(5) 0.81668(3) 0.03546(13) Uani 1 1 d . . . . .
S2 S 0.64386(10) 0.52468(9) 0.70507(5) 0.0381(2) Uani 1 1 d . . . . .
S1 S 0.62370(10) 0.21892(10) 0.80921(5) 0.0371(2) Uani 1 1 d . . . . .
S3 S 0.90687(10) 0.24881(10) 0.71471(5) 0.0389(2) Uani 1 1 d . . . . .
S6 S 0.97839(12) 0.58226(12) 0.72852(6) 0.0534(3) Uani 1 1 d . . . . .
Si1 Si 0.88229(13) 0.44205(12) 0.89566(6) 0.0462(3) Uani 1 1 d . . . . .
S5 S 0.52033(13) 0.51895(13) 0.87993(6) 0.0552(3) Uani 1 1 d . U . . .
S4 S 0.94741(13) 0.07810(12) 0.89301(6) 0.0556(3) Uani 1 1 d . U . . .
N1 N 0.8199(3) 0.3964(3) 0.83192(16) 0.0360(7) Uani 1 1 d . . . . .
N5 N 0.4479(3) 0.2704(3) 0.63229(16) 0.0382(8) Uani 1 1 d . . . . .
N6 N 0.4780(3) 0.3312(3) 0.67786(17) 0.0388(8) Uani 1 1 d . . . . .
N7 N 0.6290(4) 0.3097(3) 0.56194(16) 0.0415(8) Uani 1 1 d . . . . .
N4 N 0.6940(3) 0.1059(3) 0.68439(16) 0.0378(8) Uani 1 1 d . . . . .
N2 N 0.7042(4) 0.3510(3) 0.59971(16) 0.0411(8) Uani 1 1 d . . . . .
N3 N 0.6346(3) 0.0942(3) 0.63107(16) 0.0384(8) Uani 1 1 d . . . . .
N8 N 0.3317(4) -0.0820(4) 0.8098(2) 0.0555(10) Uani 1 1 d . . . . .
C13 C 0.2680(4) 0.3581(5) 0.6703(2) 0.0480(11) Uani 1 1 d . . . . .
H13 H 0.182534 0.383744 0.677435 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7518(4) -0.0136(4) 0.7112(2) 0.0445(10) Uani 1 1 d . . . . .
C12 C 0.3222(4) 0.2850(4) 0.6280(2) 0.0468(11) Uani 1 1 d . . . . .
C4 C 0.7697(5) 0.4256(5) 0.5593(2) 0.0515(11) Uani 1 1 d . . . . .
C8 C 0.7268(5) -0.0998(4) 0.6771(2) 0.0515(12) Uani 1 1 d . . . . .
H8 H 0.754337 -0.187932 0.686525 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7349(5) 0.4331(5) 0.4974(2) 0.0581(13) Uani 1 1 d . . . . .
H3 H 0.765693 0.478725 0.461082 0.070 Uiso 1 1 calc R U . . .
B00Q B 0.5504(5) 0.2114(4) 0.5905(2) 0.0380(10) Uani 1 1 d . . . . .
H00Q H 0.511531 0.185525 0.556607 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6543(5) -0.0299(4) 0.6272(2) 0.0482(11) Uani 1 1 d . . . . .
C14 C 0.3665(4) 0.3859(4) 0.7001(2) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.6463(5) 0.3597(5) 0.5006(2) 0.0508(11) Uani 1 1 d . . . . .
C10 C 0.8295(6) -0.0509(5) 0.7702(3) 0.0681(16) Uani 1 1 d . . . . .
H10A H 0.842535 -0.141521 0.785271 0.102 Uiso 1 1 calc R U . . .
H10B H 0.786427 -0.008424 0.801801 0.102 Uiso 1 1 calc R U . . .
H10C H 0.909222 -0.026612 0.761385 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6019(6) -0.0748(6) 0.5744(3) 0.0739(17) Uani 1 1 d . . . . .
H6A H 0.630328 -0.165429 0.579435 0.111 Uiso 1 1 calc R U . . .
H6B H 0.630327 -0.033010 0.534561 0.111 Uiso 1 1 calc R U . . .
H6C H 0.511633 -0.054567 0.575545 0.111 Uiso 1 1 calc R U . . .
C5 C 0.8626(6) 0.4934(6) 0.5793(3) 0.0684(16) Uani 1 1 d . . . . .
H5A H 0.897784 0.539545 0.542678 0.103 Uiso 1 1 calc R U . . .
H5B H 0.928508 0.432179 0.603624 0.103 Uiso 1 1 calc R U . . .
H5C H 0.820813 0.551842 0.604589 0.103 Uiso 1 1 calc R U . . .
C15 C 0.3513(4) 0.4652(6) 0.7486(3) 0.0604(14) Uani 1 1 d . . . . .
H15A H 0.387256 0.538775 0.733622 0.091 Uiso 1 1 calc R U . . .
H15B H 0.393248 0.416034 0.786772 0.091 Uiso 1 1 calc R U . . .
H15C H 0.263435 0.491936 0.756958 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8277(6) 0.3610(5) 0.9733(2) 0.0658(15) Uani 1 1 d . . . . .
H24A H 0.737520 0.380917 0.974613 0.099 Uiso 1 1 calc R U . . .
H24B H 0.861070 0.390015 1.006636 0.099 Uiso 1 1 calc R U . . .
H24C H 0.856556 0.270439 0.978497 0.099 Uiso 1 1 calc R U . . .
C23 C 0.8304(7) 0.6183(5) 0.8876(3) 0.0756(18) Uani 1 1 d . . . . .
H23A H 0.852932 0.660679 0.846632 0.113 Uiso 1 1 calc R U . . .
H23B H 0.870708 0.645335 0.919471 0.113 Uiso 1 1 calc R U . . .
H23C H 0.740814 0.639499 0.892639 0.113 Uiso 1 1 calc R U . . .
C1 C 0.5747(6) 0.3379(6) 0.4473(3) 0.0741(17) Uani 1 1 d . . . . .
H1A H 0.582379 0.400816 0.409964 0.111 Uiso 1 1 calc R U . . .
H1B H 0.487552 0.344496 0.458525 0.111 Uiso 1 1 calc R U . . .
H1C H 0.608345 0.254327 0.439423 0.111 Uiso 1 1 calc R U . . .
C11 C 0.2587(5) 0.2295(6) 0.5829(3) 0.0710(16) Uani 1 1 d . . . . .
H11A H 0.169804 0.244029 0.590663 0.107 Uiso 1 1 calc R U . . .
H11B H 0.292086 0.139457 0.589009 0.107 Uiso 1 1 calc R U . . .
H11C H 0.273851 0.269734 0.540248 0.107 Uiso 1 1 calc R U . . .
C31 C 0.2005(6) -0.1056(6) 0.8057(4) 0.0770(17) Uani 1 1 d . . . . .
H31A H 0.173651 -0.080151 0.761956 0.092 Uiso 1 1 calc R U . . .
H31B H 0.144263 -0.050940 0.829220 0.092 Uiso 1 1 calc R U . . .
C29 C 0.3724(8) -0.1198(7) 0.8778(3) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.378888 -0.211031 0.891909 0.109 Uiso 1 1 calc R U . . .
H29B H 0.308093 -0.077440 0.902925 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3279(7) 0.0587(5) 0.7836(3) 0.0792(18) Uani 1 1 d . . . . .
H27A H 0.413564 0.071835 0.779534 0.095 Uiso 1 1 calc R U . . .
H27B H 0.291476 0.081033 0.741590 0.095 Uiso 1 1 calc R U . . .
C26 C 0.4244(7) -0.1606(6) 0.7711(3) 0.0833(19) Uani 1 1 d . . . . .
H26A H 0.505969 -0.138848 0.772928 0.100 Uiso 1 1 calc R U . . .
H26B H 0.433050 -0.250118 0.790783 0.100 Uiso 1 1 calc R U . . .
C20 C 1.0109(7) 0.6570(6) 0.6489(3) 0.0794(18) Uani 1 1 d . . . . .
H20A H 1.049691 0.592121 0.625791 0.095 Uiso 1 1 calc R U . . .
H20B H 0.932798 0.703113 0.627748 0.095 Uiso 1 1 calc R U . . .
C22 C 1.0575(5) 0.3981(6) 0.8946(3) 0.0720(16) Uani 1 1 d . . . . .
H22A H 1.083753 0.307241 0.899902 0.108 Uiso 1 1 calc R U . . .
H22B H 1.090991 0.425671 0.928425 0.108 Uiso 1 1 calc R U . . .
H22C H 1.087848 0.438751 0.855050 0.108 Uiso 1 1 calc R U . . .
C32 C 0.1860(6) -0.2426(6) 0.8305(4) 0.0810(19) Uani 1 1 d . . . . .
H32A H 0.109662 -0.254709 0.814126 0.121 Uiso 1 1 calc R U . . .
H32B H 0.182759 -0.259442 0.875739 0.121 Uiso 1 1 calc R U . . .
H32C H 0.256335 -0.299995 0.817138 0.121 Uiso 1 1 calc R U . . .
C28 C 0.2553(9) 0.1481(6) 0.8221(4) 0.107(3) Uani 1 1 d . . . . .
H28A H 0.256716 0.234471 0.801613 0.160 Uiso 1 1 calc R U . . .
H28B H 0.292837 0.130131 0.863249 0.160 Uiso 1 1 calc R U . . .
H28C H 0.169875 0.137059 0.826192 0.160 Uiso 1 1 calc R U . . .
C25 C 0.3890(9) -0.1429(9) 0.7028(4) 0.117(3) Uani 1 1 d . . . . .
H25A H 0.397590 -0.059649 0.680558 0.175 Uiso 1 1 calc R U . . .
H25B H 0.303363 -0.151412 0.700037 0.175 Uiso 1 1 calc R U . . .
H25C H 0.443354 -0.206531 0.684325 0.175 Uiso 1 1 calc R U . . .
C21 C 1.0969(10) 0.7472(9) 0.6490(5) 0.138(4) Uani 1 1 d . . . . .
H21A H 1.103968 0.794853 0.606915 0.207 Uiso 1 1 calc R U . . .
H21B H 1.178502 0.699835 0.664010 0.207 Uiso 1 1 calc R U . . .
H21C H 1.063430 0.804828 0.676208 0.207 Uiso 1 1 calc R U . . .
C30 C 0.4981(10) -0.0871(10) 0.8898(5) 0.156(5) Uani 1 1 d . . . . .
H30A H 0.559237 -0.116500 0.860163 0.234 Uiso 1 1 calc R U . . .
H30B H 0.526241 -0.127837 0.931952 0.234 Uiso 1 1 calc R U . . .
H30C H 0.487666 0.003640 0.884807 0.234 Uiso 1 1 calc R U . . .
C18 C 0.8679(13) -0.0477(10) 0.9337(5) 0.142(4) Uani 1 1 d D U . . .
H18A H 0.830698 -0.080712 0.902416 0.170 Uiso 1 1 calc R U . . .
H18B H 0.929917 -0.116998 0.957136 0.170 Uiso 1 1 calc R U . . .
C16 C 0.4042(9) 0.4269(11) 0.9145(4) 0.131(3) Uani 1 1 d D U . . .
H16A H 0.337275 0.483643 0.931669 0.157 Uiso 1 1 calc R U . . .
H16B H 0.367957 0.400279 0.880662 0.157 Uiso 1 1 calc R U . . .
C19 C 0.7750(12) -0.0070(16) 0.9747(6) 0.198(7) Uani 1 1 d D . . . .
H19A H 0.703160 0.044900 0.950981 0.297 Uiso 1 1 calc R U . . .
H19B H 0.806354 0.042040 1.000014 0.297 Uiso 1 1 calc R U . . .
H19C H 0.751093 -0.079711 1.001605 0.297 Uiso 1 1 calc R U . . .
C17 C 0.4432(14) 0.3204(11) 0.9611(5) 0.173(5) Uani 1 1 d D U . . .
H17A H 0.482901 0.250377 0.942254 0.260 Uiso 1 1 calc R U . . .
H17B H 0.371917 0.299090 0.985226 0.260 Uiso 1 1 calc R U . . .
H17C H 0.502132 0.337573 0.988343 0.260 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
W1 Fe3 2.7901(12) . ?
W1 Fe2 2.7975(14) . ?
W1 Fe1 2.8010(14) . ?
W1 S2 2.3668(18) . ?
W1 S1 2.3518(16) . ?
W1 S3 2.3634(18) . ?
W1 N6 2.302(4) . ?
W1 N4 2.295(3) . ?
W1 N2 2.274(4) . ?
Fe3 Fe2 2.6160(15) . ?
Fe3 Fe1 2.6259(15) . ?
Fe3 S2 2.2935(17) . ?
Fe3 S3 2.3024(17) . ?
Fe3 S6 2.2622(16) . ?
Fe3 N1 1.943(4) . ?
Fe2 Fe1 2.6108(14) . ?
Fe2 S2 2.3112(17) . ?
Fe2 S1 2.2910(18) . ?
Fe2 S5 2.2734(16) . ?
Fe2 N1 1.931(4) . ?
Fe1 S1 2.2930(18) . ?
Fe1 S3 2.3077(18) . ?
Fe1 S4 2.2689(16) . ?
Fe1 N1 1.936(3) . ?
S6 C20 1.804(7) . ?
Si1 N1 1.769(4) . ?
Si1 C24 1.866(6) . ?
Si1 C23 1.868(6) . ?
Si1 C22 1.865(6) . ?
S5 C16 1.820(9) . ?
S4 C18 1.830(10) . ?
N5 N6 1.386(5) . ?
N5 C12 1.347(6) . ?
N5 B00Q 1.531(6) . ?
N6 C14 1.354(6) . ?
N7 N2 1.382(5) . ?
N7 B00Q 1.529(6) . ?
N7 C2 1.349(6) . ?
N4 N3 1.388(5) . ?
N4 C9 1.346(5) . ?
N2 C4 1.355(6) . ?
N3 B00Q 1.536(6) . ?
N3 C7 1.352(5) . ?
N8 C31 1.511(7) . ?
N8 C29 1.504(8) . ?
N8 C27 1.520(7) . ?
N8 C26 1.526(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(7) . ?
C13 C14 1.390(6) . ?
C9 C8 1.390(6) . ?
C9 C10 1.496(7) . ?
C12 C11 1.513(7) . ?
C4 C3 1.389(7) . ?
C4 C5 1.498(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.358(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(7) . ?
B00Q H00Q 0.9800 . ?
C7 C6 1.512(6) . ?
C14 C15 1.484(7) . ?
C2 C1 1.506(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.524(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.529(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.499(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.508(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.497(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.385(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.376(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
Fe3 W1 Fe2 55.83(3) . . ?
Fe3 W1 Fe1 56.02(3) . . ?
Fe2 W1 Fe1 55.59(4) . . ?
S2 W1 Fe3 52.03(4) . . ?
S2 W1 Fe2 52.36(3) . . ?
S2 W1 Fe1 96.59(3) . . ?
S1 W1 Fe3 96.55(4) . . ?
S1 W1 Fe2 51.96(5) . . ?
S1 W1 Fe1 51.96(5) . . ?
S1 W1 S2 102.03(4) . . ?
S1 W1 S3 101.93(4) . . ?
S3 W1 Fe3 52.28(4) . . ?
S3 W1 Fe2 96.46(3) . . ?
S3 W1 Fe1 52.25(4) . . ?
S3 W1 S2 102.04(4) . . ?
N6 W1 Fe3 138.65(9) . . ?
N6 W1 Fe2 97.71(9) . . ?
N6 W1 Fe1 138.39(9) . . ?
N6 W1 S2 86.90(9) . . ?
N6 W1 S1 86.68(10) . . ?
N6 W1 S3 165.83(9) . . ?
N4 W1 Fe3 139.27(9) . . ?
N4 W1 Fe2 139.04(9) . . ?
N4 W1 Fe1 98.37(9) . . ?
N4 W1 S2 165.04(9) . . ?
N4 W1 S1 87.29(10) . . ?
N4 W1 S3 87.19(9) . . ?
N4 W1 N6 81.95(12) . . ?
N2 W1 Fe3 100.54(9) . . ?
N2 W1 Fe2 140.59(10) . . ?
N2 W1 Fe1 141.11(10) . . ?
N2 W1 S2 88.30(10) . . ?
N2 W1 S1 162.90(9) . . ?
N2 W1 S3 88.96(10) . . ?
N2 W1 N6 80.25(13) . . ?
N2 W1 N4 80.04(13) . . ?
Fe2 Fe3 W1 62.23(4) . . ?
Fe2 Fe3 Fe1 59.74(3) . . ?
Fe1 Fe3 W1 62.20(4) . . ?
S2 Fe3 W1 54.44(4) . . ?
S2 Fe3 Fe2 55.70(5) . . ?
S2 Fe3 Fe1 103.51(4) . . ?
S2 Fe3 S3 106.28(4) . . ?
S3 Fe3 W1 54.29(4) . . ?
S3 Fe3 Fe2 103.22(4) . . ?
S3 Fe3 Fe1 55.37(5) . . ?
S6 Fe3 W1 157.47(5) . . ?
S6 Fe3 Fe2 134.06(5) . . ?
S6 Fe3 Fe1 136.42(5) . . ?
S6 Fe3 S2 117.30(6) . . ?
S6 Fe3 S3 120.58(6) . . ?
N1 Fe3 W1 96.03(10) . . ?
N1 Fe3 Fe2 47.34(10) . . ?
N1 Fe3 Fe1 47.27(10) . . ?
N1 Fe3 S2 101.91(11) . . ?
N1 Fe3 S3 101.52(11) . . ?
N1 Fe3 S6 106.43(10) . . ?
Fe3 Fe2 W1 61.94(3) . . ?
Fe1 Fe2 W1 62.27(3) . . ?
Fe1 Fe2 Fe3 60.32(4) . . ?
S2 Fe2 W1 54.19(5) . . ?
S2 Fe2 Fe3 55.06(4) . . ?
S2 Fe2 Fe1 103.47(4) . . ?
S1 Fe2 W1 53.95(3) . . ?
S1 Fe2 Fe3 103.12(4) . . ?
S1 Fe2 Fe1 55.32(5) . . ?
S1 Fe2 S2 105.69(5) . . ?
S5 Fe2 W1 153.25(5) . . ?
S5 Fe2 Fe3 140.09(5) . . ?
S5 Fe2 Fe1 136.05(5) . . ?
S5 Fe2 S2 119.58(6) . . ?
S5 Fe2 S1 115.24(5) . . ?
N1 Fe2 W1 96.07(10) . . ?
N1 Fe2 Fe3 47.70(11) . . ?
N1 Fe2 Fe1 47.60(10) . . ?
N1 Fe2 S2 101.64(11) . . ?
N1 Fe2 S1 101.93(10) . . ?
N1 Fe2 S5 110.56(11) . . ?
Fe3 Fe1 W1 61.78(3) . . ?
Fe2 Fe1 W1 62.13(3) . . ?
Fe2 Fe1 Fe3 59.94(4) . . ?
S1 Fe1 W1 53.88(3) . . ?
S1 Fe1 Fe3 102.76(4) . . ?
S1 Fe1 Fe2 55.25(5) . . ?
S1 Fe1 S3 105.52(5) . . ?
S3 Fe1 W1 54.07(5) . . ?
S3 Fe1 Fe3 55.18(4) . . ?
S3 Fe1 Fe2 103.23(4) . . ?
S4 Fe1 W1 153.30(5) . . ?
S4 Fe1 Fe3 138.95(5) . . ?
S4 Fe1 Fe2 137.70(5) . . ?
S4 Fe1 S1 117.02(6) . . ?
S4 Fe1 S3 117.93(6) . . ?
N1 Fe1 W1 95.85(10) . . ?
N1 Fe1 Fe3 47.49(11) . . ?
N1 Fe1 Fe2 47.46(10) . . ?
N1 Fe1 S1 101.72(11) . . ?
N1 Fe1 S3 101.55(11) . . ?
N1 Fe1 S4 110.85(11) . . ?
Fe3 S2 W1 73.53(4) . . ?
Fe3 S2 Fe2 69.24(4) . . ?
Fe2 S2 W1 73.44(4) . . ?
Fe2 S1 W1 74.09(4) . . ?
Fe2 S1 Fe1 69.44(3) . . ?
Fe1 S1 W1 74.16(4) . . ?
Fe3 S3 W1 73.44(3) . . ?
Fe3 S3 Fe1 69.44(4) . . ?
Fe1 S3 W1 73.68(4) . . ?
C20 S6 Fe3 117.6(2) . . ?
N1 Si1 C24 111.7(2) . . ?
N1 Si1 C23 108.8(2) . . ?
N1 Si1 C22 109.8(2) . . ?
C24 Si1 C23 108.8(3) . . ?
C22 Si1 C24 107.9(3) . . ?
C22 Si1 C23 109.8(3) . . ?
C16 S5 Fe2 111.4(3) . . ?
C18 S4 Fe1 114.9(4) . . ?
Fe2 N1 Fe3 84.96(14) . . ?
Fe2 N1 Fe1 84.94(13) . . ?
Fe1 N1 Fe3 85.24(14) . . ?
Si1 N1 Fe3 130.50(19) . . ?
Si1 N1 Fe2 127.0(2) . . ?
Si1 N1 Fe1 128.5(2) . . ?
N6 N5 B00Q 120.5(3) . . ?
C12 N5 N6 110.3(4) . . ?
C12 N5 B00Q 128.8(4) . . ?
N5 N6 W1 119.3(3) . . ?
C14 N6 W1 134.8(3) . . ?
C14 N6 N5 105.4(3) . . ?
N2 N7 B00Q 120.8(3) . . ?
C2 N7 N2 110.3(4) . . ?
C2 N7 B00Q 128.7(4) . . ?
N3 N4 W1 120.3(2) . . ?
C9 N4 W1 134.4(3) . . ?
C9 N4 N3 105.3(3) . . ?
N7 N2 W1 120.2(3) . . ?
C4 N2 W1 134.2(3) . . ?
C4 N2 N7 105.3(3) . . ?
N4 N3 B00Q 120.2(3) . . ?
C7 N3 N4 109.8(3) . . ?
C7 N3 B00Q 129.7(4) . . ?
C31 N8 C27 108.1(5) . . ?
C31 N8 C26 111.2(5) . . ?
C29 N8 C31 108.3(5) . . ?
C29 N8 C27 111.3(5) . . ?
C29 N8 C26 109.1(5) . . ?
C27 N8 C26 109.0(5) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.4(4) . . ?
C14 C13 H13 126.8 . . ?
N4 C9 C8 110.3(4) . . ?
N4 C9 C10 125.7(4) . . ?
C8 C9 C10 124.0(4) . . ?
N5 C12 C13 107.8(4) . . ?
N5 C12 C11 123.4(5) . . ?
C13 C12 C11 128.7(5) . . ?
N2 C4 C3 110.2(4) . . ?
N2 C4 C5 124.3(4) . . ?
C3 C4 C5 125.5(4) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 C9 106.5(4) . . ?
C7 C8 H8 126.8 . . ?
C4 C3 H3 126.9 . . ?
C2 C3 C4 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
N5 B00Q N3 108.9(4) . . ?
N5 B00Q H00Q 109.7 . . ?
N7 B00Q N5 109.2(3) . . ?
N7 B00Q N3 109.8(4) . . ?
N7 B00Q H00Q 109.7 . . ?
N3 B00Q H00Q 109.7 . . ?
N3 C7 C8 108.1(4) . . ?
N3 C7 C6 123.0(4) . . ?
C8 C7 C6 128.9(4) . . ?
N6 C14 C13 110.1(4) . . ?
N6 C14 C15 125.0(4) . . ?
C13 C14 C15 124.9(4) . . ?
N7 C2 C3 108.0(4) . . ?
N7 C2 C1 123.7(5) . . ?
C3 C2 C1 128.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C31 H31A 108.4 . . ?
N8 C31 H31B 108.4 . . ?
N8 C31 C32 115.5(5) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N8 C29 H29A 108.8 . . ?
N8 C29 H29B 108.8 . . ?
N8 C29 C30 113.8(6) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N8 C27 H27A 108.4 . . ?
N8 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N8 115.4(5) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
N8 C26 H26A 108.5 . . ?
N8 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C25 C26 N8 115.3(6) . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
S6 C20 H20A 109.6 . . ?
S6 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 S6 110.5(6) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S4 C18 H18A 108.9 . . ?
S4 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 S4 113.5(10) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
S5 C16 H16A 107.8 . . ?
S5 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C17 C16 S5 118.1(9) . . ?
C17 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
W1 N6 C14 C13 -170.8(3) . . . . ?
W1 N6 C14 C15 9.8(7) . . . . ?
W1 N4 N3 B00Q -6.8(5) . . . . ?
W1 N4 N3 C7 178.9(3) . . . . ?
W1 N4 C9 C8 -178.8(3) . . . . ?
W1 N4 C9 C10 2.7(8) . . . . ?
W1 N2 C4 C3 -172.6(4) . . . . ?
W1 N2 C4 C5 5.3(8) . . . . ?
Fe3 S6 C20 C21 178.4(6) . . . . ?
Fe2 S5 C16 C17 77.3(9) . . . . ?
Fe1 S4 C18 C19 -73.0(9) . . . . ?
N5 N6 C14 C13 1.3(5) . . . . ?
N5 N6 C14 C15 -178.1(5) . . . . ?
N6 N5 C12 C13 1.1(5) . . . . ?
N6 N5 C12 C11 -179.7(5) . . . . ?
N6 N5 B00Q N7 -50.4(5) . . . . ?
N6 N5 B00Q N3 69.5(5) . . . . ?
N7 N2 C4 C3 1.1(6) . . . . ?
N7 N2 C4 C5 179.0(5) . . . . ?
N4 N3 B00Q N5 -56.2(5) . . . . ?
N4 N3 B00Q N7 63.3(5) . . . . ?
N4 N3 C7 C8 -0.5(5) . . . . ?
N4 N3 C7 C6 180.0(5) . . . . ?
N4 C9 C8 C7 1.5(6) . . . . ?
N2 N7 B00Q N5 66.8(5) . . . . ?
N2 N7 B00Q N3 -52.5(5) . . . . ?
N2 N7 C2 C3 1.0(6) . . . . ?
N2 N7 C2 C1 -177.4(5) . . . . ?
N2 C4 C3 C2 -0.5(6) . . . . ?
N3 N4 C9 C8 -1.8(5) . . . . ?
N3 N4 C9 C10 179.7(5) . . . . ?
C9 N4 N3 B00Q 175.7(4) . . . . ?
C9 N4 N3 C7 1.4(5) . . . . ?
C9 C8 C7 N3 -0.6(6) . . . . ?
C9 C8 C7 C6 178.9(6) . . . . ?
C12 N5 N6 W1 172.1(3) . . . . ?
C12 N5 N6 C14 -1.5(5) . . . . ?
C12 N5 B00Q N7 122.0(4) . . . . ?
C12 N5 B00Q N3 -118.1(5) . . . . ?
C12 C13 C14 N6 -0.6(5) . . . . ?
C12 C13 C14 C15 178.8(5) . . . . ?
C4 C3 C2 N7 -0.3(6) . . . . ?
C4 C3 C2 C1 178.1(6) . . . . ?
B00Q N5 N6 W1 -14.2(5) . . . . ?
B00Q N5 N6 C14 172.2(4) . . . . ?
B00Q N5 C12 C13 -171.9(4) . . . . ?
B00Q N5 C12 C11 7.3(7) . . . . ?
B00Q N7 N2 W1 -11.6(5) . . . . ?
B00Q N7 N2 C4 173.6(4) . . . . ?
B00Q N7 C2 C3 -173.4(4) . . . . ?
B00Q N7 C2 C1 8.2(8) . . . . ?
B00Q N3 C7 C8 -174.1(4) . . . . ?
B00Q N3 C7 C6 6.4(8) . . . . ?
C7 N3 B00Q N5 116.8(5) . . . . ?
C7 N3 B00Q N7 -123.7(5) . . . . ?
C14 C13 C12 N5 -0.3(5) . . . . ?
C14 C13 C12 C11 -179.4(5) . . . . ?
C2 N7 N2 W1 173.5(3) . . . . ?
C2 N7 N2 C4 -1.3(5) . . . . ?
C2 N7 B00Q N5 -119.4(5) . . . . ?
C2 N7 B00Q N3 121.3(5) . . . . ?
C10 C9 C8 C7 -179.9(5) . . . . ?
C5 C4 C3 C2 -178.4(5) . . . . ?
C24 Si1 N1 Fe3 -178.3(3) . . . . ?
C24 Si1 N1 Fe2 61.7(3) . . . . ?
C24 Si1 N1 Fe1 -55.7(3) . . . . ?
C23 Si1 N1 Fe3 61.5(4) . . . . ?
C23 Si1 N1 Fe2 -58.5(3) . . . . ?
C23 Si1 N1 Fe1 -175.9(3) . . . . ?
C31 N8 C29 C30 -173.5(7) . . . . ?
C31 N8 C27 C28 67.5(8) . . . . ?
C31 N8 C26 C25 54.8(8) . . . . ?
C29 N8 C31 C32 -58.9(7) . . . . ?
C29 N8 C27 C28 -51.2(8) . . . . ?
C29 N8 C26 C25 174.1(6) . . . . ?
C27 N8 C31 C32 -179.6(6) . . . . ?
C27 N8 C29 C30 -54.9(9) . . . . ?
C27 N8 C26 C25 -64.2(8) . . . . ?
C26 N8 C31 C32 60.8(7) . . . . ?
C26 N8 C29 C30 65.4(8) . . . . ?
C26 N8 C27 C28 -171.5(7) . . . . ?
C22 Si1 N1 Fe3 -58.7(3) . . . . ?
C22 Si1 N1 Fe2 -178.7(3) . . . . ?
C22 Si1 N1 Fe1 64.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 223.8 28.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zhy12_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2239186'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 B Fe3 N7 S6 Si W, C8 H20 N'
_chemical_formula_sum            'C44 H66 B Fe3 N8 S6 Si W'
_chemical_formula_weight         1289.70
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8092(19)
_cell_length_b                   10.8525(19)
_cell_length_c                   46.147(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.938(2)
_cell_angle_gamma                90
_cell_volume                     5410.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.760
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.200
_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            'clear bluish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            46868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                8898
_reflns_number_total             12329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.119
_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     590
_refine_ls_number_reflns         12329
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.020
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1104
_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. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C34, C35
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C40(H40A,H40B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C8(H8), C29(H29), C30(H30), C33(H33), C17(H17), C32(H32),
 C31(H31), C27(H27), C21(H21), C23(H23), C25(H25), C24(H24), C18(H18), C26(H26),
  C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C),
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C44(H44A,H44B,H44C),
  C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
W1 W 0.39680(2) 0.54004(2) 0.40994(2) 0.03043(7) Uani 1 1 d . . . . .
Fe1 Fe 0.57990(7) 0.55354(6) 0.36875(2) 0.03598(18) Uani 1 1 d . . . . .
Fe3 Fe 0.54543(7) 0.34442(6) 0.39374(2) 0.03833(19) Uani 1 1 d . . . . .
Fe2 Fe 0.38152(7) 0.42725(7) 0.35553(2) 0.03820(19) Uani 1 1 d . . . . .
S1 S 0.38627(13) 0.63516(12) 0.36406(3) 0.0371(3) Uani 1 1 d . . . . .
S3 S 0.61110(13) 0.51706(12) 0.41744(3) 0.0370(3) Uani 1 1 d . . . . .
S2 S 0.33500(13) 0.33724(11) 0.39864(3) 0.0389(3) Uani 1 1 d . . . . .
S4 S 0.75004(14) 0.64952(15) 0.35176(4) 0.0536(4) Uani 1 1 d . . . . .
S5 S 0.26419(17) 0.34940(15) 0.31770(4) 0.0600(4) Uani 1 1 d . . . . .
S6 S 0.65349(16) 0.16928(13) 0.40470(4) 0.0584(4) Uani 1 1 d . . . . .
Si1 Si 0.62639(17) 0.31084(16) 0.32522(4) 0.0526(4) Uani 1 1 d . . . . .
N1 N 0.5554(4) 0.3901(4) 0.35308(9) 0.0375(10) Uani 1 1 d . . . . .
N2 N 0.3709(4) 0.4886(4) 0.45688(9) 0.0354(10) Uani 1 1 d . . . . .
N6 N 0.4204(4) 0.7289(4) 0.43032(9) 0.0369(10) Uani 1 1 d . . . . .
N7 N 0.2913(4) 0.5581(4) 0.47326(9) 0.0367(10) Uani 1 1 d . . . . .
N5 N 0.3451(4) 0.7649(3) 0.45258(9) 0.0352(10) Uani 1 1 d . . . . .
N3 N 0.1523(4) 0.6568(4) 0.43663(10) 0.0368(10) Uani 1 1 d . . . . .
N4 N 0.1912(4) 0.5936(4) 0.41253(9) 0.0337(10) Uani 1 1 d . . . . .
C2 C 0.2725(5) 0.5020(5) 0.49865(11) 0.0421(13) Uani 1 1 d . . . . .
C7 C 0.0302(5) 0.6828(5) 0.43375(13) 0.0451(14) Uani 1 1 d . . . . .
C4 C 0.4027(5) 0.3916(5) 0.47396(12) 0.0420(13) Uani 1 1 d . . . . .
N8 N 0.0909(5) 0.9640(5) 0.34251(14) 0.0641(16) Uani 1 1 d . . . . .
C3 C 0.3430(6) 0.3975(5) 0.49980(12) 0.0488(15) Uani 1 1 d . . . . .
H3 H 0.349403 0.341479 0.515030 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4983(5) 0.8243(5) 0.42633(12) 0.0418(14) Uani 1 1 d . . . . .
C12 C 0.3769(5) 0.8787(5) 0.46164(12) 0.0422(13) Uani 1 1 d . . . . .
C13 C 0.4716(6) 0.9193(5) 0.44553(13) 0.0508(16) Uani 1 1 d . . . . .
H13 H 0.510878 0.995423 0.447006 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4923(6) 0.2927(5) 0.46558(13) 0.0549(17) Uani 1 1 d . . . . .
H5A H 0.521592 0.249658 0.482652 0.082 Uiso 1 1 calc R U . . .
H5B H 0.561068 0.329504 0.456206 0.082 Uiso 1 1 calc R U . . .
H5C H 0.451350 0.235707 0.452551 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0903(5) 0.5808(5) 0.39493(13) 0.0433(14) Uani 1 1 d . . . . .
C1 C 0.1869(6) 0.5530(6) 0.52044(13) 0.0574(17) Uani 1 1 d . . . . .
H1A H 0.213527 0.634255 0.526015 0.086 Uiso 1 1 calc R U . . .
H1B H 0.187672 0.500624 0.537203 0.086 Uiso 1 1 calc R U . . .
H1C H 0.104416 0.556940 0.512074 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2250(6) 0.4726(6) 0.29364(13) 0.0514(16) Uani 1 1 d . . . . .
C8 C -0.0118(6) 0.6360(6) 0.40749(14) 0.0542(16) Uani 1 1 d . . . . .
H8 H -0.092106 0.640269 0.399657 0.065 Uiso 1 1 calc R U . . .
B1 B 0.2401(6) 0.6811(5) 0.46219(14) 0.0369(14) Uani 1 1 d . . . . .
H1 H 0.195248 0.721789 0.477624 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5957(6) 0.8279(5) 0.40471(15) 0.0623(19) Uani 1 1 d . . . . .
H15A H 0.633781 0.907877 0.404911 0.094 Uiso 1 1 calc R U . . .
H15B H 0.559676 0.811885 0.385791 0.094 Uiso 1 1 calc R U . . .
H15C H 0.657052 0.766458 0.409372 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7989(5) 0.1951(5) 0.42224(13) 0.0478(15) Uani 1 1 d . . . . .
C16 C 0.7106(6) 0.6971(6) 0.31615(14) 0.0577(17) Uani 1 1 d . . . . .
C29 C 0.8801(6) 0.2913(6) 0.41536(14) 0.0564(17) Uani 1 1 d . . . . .
H29 H 0.855410 0.349078 0.401451 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7983(6) 0.3085(7) 0.33181(16) 0.070(2) Uani 1 1 d . . . . .
H43A H 0.829583 0.391285 0.331495 0.105 Uiso 1 1 calc R U . . .
H43B H 0.835923 0.261026 0.316936 0.105 Uiso 1 1 calc R U . . .
H43C H 0.817433 0.272105 0.350382 0.105 Uiso 1 1 calc R U . . .
C6 C -0.0415(6) 0.7512(6) 0.45598(16) 0.069(2) Uani 1 1 d . . . . .
H6A H -0.006951 0.832046 0.458678 0.103 Uiso 1 1 calc R U . . .
H6B H -0.036784 0.707178 0.474028 0.103 Uiso 1 1 calc R U . . .
H6C H -0.126439 0.758055 0.449435 0.103 Uiso 1 1 calc R U . . .
C11 C 0.3099(7) 0.9442(5) 0.48510(16) 0.068(2) Uani 1 1 d . . . . .
H11A H 0.351198 1.020402 0.489651 0.103 Uiso 1 1 calc R U . . .
H11B H 0.309315 0.893232 0.502106 0.103 Uiso 1 1 calc R U . . .
H11C H 0.226310 0.960727 0.478546 0.103 Uiso 1 1 calc R U . . .
C30 C 0.9945(7) 0.3017(7) 0.42869(17) 0.072(2) Uani 1 1 d . . . . .
H30 H 1.047031 0.365586 0.423683 0.087 Uiso 1 1 calc R U . . .
C10 C 0.0861(6) 0.5163(6) 0.36636(14) 0.0608(18) Uani 1 1 d . . . . .
H10A H 0.004099 0.521983 0.357818 0.091 Uiso 1 1 calc R U . . .
H10B H 0.107728 0.431241 0.369132 0.091 Uiso 1 1 calc R U . . .
H10C H 0.143803 0.554296 0.353758 0.091 Uiso 1 1 calc R U . . .
C33 C 0.8411(7) 0.1124(6) 0.44321(14) 0.0636(19) Uani 1 1 d . . . . .
H33 H 0.789861 0.047526 0.448247 0.076 Uiso 1 1 calc R U . . .
C44 C 0.5882(7) 0.3890(7) 0.28977(14) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.502666 0.375290 0.284479 0.116 Uiso 1 1 calc R U . . .
H44B H 0.639246 0.355807 0.275037 0.116 Uiso 1 1 calc R U . . .
H44C H 0.603208 0.475857 0.291658 0.116 Uiso 1 1 calc R U . . .
C17 C 0.6135(7) 0.7739(8) 0.30983(16) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.564239 0.799225 0.324848 0.091 Uiso 1 1 calc R U . . .
C32 C 0.9557(8) 0.1224(7) 0.45686(18) 0.081(2) Uani 1 1 d . . . . .
H32 H 0.980950 0.065267 0.470879 0.097 Uiso 1 1 calc R U . . .
C31 C 1.0322(7) 0.2173(8) 0.44961(19) 0.082(2) Uani 1 1 d . . . . .
H31 H 1.109751 0.225010 0.458785 0.099 Uiso 1 1 calc R U . . .
C27 C 0.3047(7) 0.5653(7) 0.28702(16) 0.072(2) Uani 1 1 d . . . . .
H27 H 0.382277 0.569186 0.296323 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7810(8) 0.6600(8) 0.29334(17) 0.097(3) Uani 1 1 d . . . . .
H21 H 0.850323 0.610682 0.296799 0.116 Uiso 1 1 calc R U . . .
C23 C 0.1095(8) 0.4706(9) 0.27988(19) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.053531 0.408448 0.284016 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0477(10) 1.0550(8) 0.3188(3) 0.130(4) Uani 1 1 d . U . . .
H34A H 0.118282 1.100968 0.312167 0.156 Uiso 1 1 calc R U . . .
H34B H -0.010107 1.113217 0.326801 0.156 Uiso 1 1 calc R U . . .
C42 C 0.5673(7) 0.1487(6) 0.32341(17) 0.085(2) Uani 1 1 d . . . . .
H42A H 0.579673 0.110133 0.342003 0.127 Uiso 1 1 calc R U . . .
H42B H 0.611394 0.103637 0.309140 0.127 Uiso 1 1 calc R U . . .
H42C H 0.480622 0.149347 0.318168 0.127 Uiso 1 1 calc R U . . .
C36 C 0.1772(8) 0.8744(9) 0.3298(2) 0.111(3) Uani 1 1 d . . . . .
H36A H 0.133742 0.829805 0.314317 0.133 Uiso 1 1 calc R U . . .
H36B H 0.202501 0.815080 0.344551 0.133 Uiso 1 1 calc R U . . .
C25 C 0.1586(12) 0.6524(11) 0.2534(2) 0.118(4) Uani 1 1 d . . . . .
H25 H 0.136481 0.713099 0.239981 0.142 Uiso 1 1 calc R U . . .
C24 C 0.0775(11) 0.5609(12) 0.2600(2) 0.120(4) Uani 1 1 d . . . . .
H24 H -0.000560 0.559502 0.250888 0.144 Uiso 1 1 calc R U . . .
C18 C 0.5854(8) 0.8154(9) 0.2825(2) 0.101(3) Uani 1 1 d . . . . .
H18 H 0.520871 0.870886 0.279180 0.121 Uiso 1 1 calc R U . . .
C40 C 0.1509(12) 1.0432(9) 0.3645(3) 0.140(4) Uani 1 1 d . U . . .
H40A H 0.091967 1.103902 0.370899 0.168 Uiso 1 1 calc R U . . .
H40B H 0.219041 1.086784 0.355939 0.168 Uiso 1 1 calc R U . . .
C39 C -0.1173(9) 0.9688(8) 0.3660(3) 0.157(6) Uani 1 1 d . . . . .
H39A H -0.195255 0.938875 0.358246 0.235 Uiso 1 1 calc R U . . .
H39B H -0.106961 1.053344 0.360405 0.235 Uiso 1 1 calc R U . . .
H39C H -0.115601 0.962722 0.386714 0.235 Uiso 1 1 calc R U . . .
C26 C 0.2712(10) 0.6530(9) 0.2667(2) 0.100(3) Uani 1 1 d . . . . .
H26 H 0.327616 0.714021 0.262109 0.120 Uiso 1 1 calc R U . . .
C38 C -0.0142(9) 0.8929(8) 0.3542(2) 0.125(4) Uani 1 1 d . . . . .
H38A H 0.017937 0.839470 0.369532 0.150 Uiso 1 1 calc R U . . .
H38B H -0.048311 0.840549 0.338871 0.150 Uiso 1 1 calc R U . . .
C19 C 0.6526(9) 0.7748(11) 0.2602(2) 0.114(4) Uani 1 1 d . . . . .
H19 H 0.632734 0.801335 0.241412 0.137 Uiso 1 1 calc R U . . .
C37 C 0.2944(10) 0.9350(11) 0.3175(4) 0.199(7) Uani 1 1 d . . . . .
H37A H 0.270452 0.990890 0.302178 0.298 Uiso 1 1 calc R U . . .
H37B H 0.347301 0.872307 0.310045 0.298 Uiso 1 1 calc R U . . .
H37C H 0.338024 0.979439 0.332656 0.298 Uiso 1 1 calc R U . . .
C20 C 0.7480(11) 0.6966(10) 0.2648(2) 0.127(4) Uani 1 1 d . . . . .
H20 H 0.791729 0.666939 0.249218 0.152 Uiso 1 1 calc R U . . .
C35 C -0.0183(15) 0.9845(15) 0.2917(3) 0.215(8) Uani 1 1 d . U . . .
H35A H -0.002905 1.028596 0.274146 0.323 Uiso 1 1 calc R U . . .
H35B H -0.105819 0.980260 0.294411 0.323 Uiso 1 1 calc R U . . .
H35C H 0.014681 0.902606 0.290385 0.323 Uiso 1 1 calc R U . . .
C41 C 0.2007(16) 0.9672(13) 0.3911(3) 0.231(9) Uani 1 1 d . U . . .
H41A H 0.166778 0.885483 0.390234 0.346 Uiso 1 1 calc R U . . .
H41B H 0.176728 1.006618 0.408672 0.346 Uiso 1 1 calc R U . . .
H41C H 0.289397 0.962718 0.390809 0.346 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
W1 Fe1 2.7940(9) . ?
W1 Fe3 2.7801(8) . ?
W1 Fe2 2.7931(9) . ?
W1 S1 2.3547(14) . ?
W1 S3 2.3438(14) . ?
W1 S2 2.3534(13) . ?
W1 N2 2.264(4) . ?
W1 N6 2.266(4) . ?
W1 N4 2.305(4) . ?
Fe1 Fe3 2.5783(11) . ?
Fe1 Fe2 2.6000(11) . ?
Fe1 S1 2.2762(16) . ?
Fe1 S3 2.2949(16) . ?
Fe1 S4 2.2757(17) . ?
Fe1 N1 1.930(4) . ?
Fe3 Fe2 2.6160(12) . ?
Fe3 S3 2.2710(15) . ?
Fe3 S2 2.2948(16) . ?
Fe3 S6 2.2789(17) . ?
Fe3 N1 1.947(4) . ?
Fe2 S1 2.2907(15) . ?
Fe2 S2 2.2875(16) . ?
Fe2 S5 2.2849(18) . ?
Fe2 N1 1.930(4) . ?
S4 C16 1.761(7) . ?
S5 C22 1.780(7) . ?
S6 C28 1.765(6) . ?
Si1 N1 1.746(4) . ?
Si1 C43 1.873(7) . ?
Si1 C44 1.876(7) . ?
Si1 C42 1.872(7) . ?
N2 N7 1.386(6) . ?
N2 C4 1.353(6) . ?
N6 N5 1.388(6) . ?
N6 C14 1.351(6) . ?
N7 C2 1.342(7) . ?
N7 B1 1.528(7) . ?
N5 C12 1.344(6) . ?
N5 B1 1.532(7) . ?
N3 N4 1.384(5) . ?
N3 C7 1.352(7) . ?
N3 B1 1.512(8) . ?
N4 C9 1.344(7) . ?
C2 C3 1.366(8) . ?
C2 C1 1.496(8) . ?
C7 C8 1.376(8) . ?
C7 C6 1.502(8) . ?
C4 C3 1.377(8) . ?
C4 C5 1.505(7) . ?
N8 C34 1.535(10) . ?
N8 C36 1.483(9) . ?
N8 C40 1.463(11) . ?
N8 C38 1.489(9) . ?
C3 H3 0.9300 . ?
C14 C13 1.396(7) . ?
C14 C15 1.475(8) . ?
C12 C13 1.359(8) . ?
C12 C11 1.502(8) . ?
C13 H13 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C9 C8 1.399(8) . ?
C9 C10 1.492(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 C27 1.366(9) . ?
C22 C23 1.382(10) . ?
C8 H8 0.9300 . ?
B1 H1 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C28 C29 1.408(8) . ?
C28 C33 1.386(8) . ?
C16 C17 1.364(9) . ?
C16 C21 1.379(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.375(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.370(10) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.375(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.412(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.611(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.552(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.365(14) . ?
C25 C26 1.344(13) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.353(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.561(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C38 1.502(11) . ?
C26 H26 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.346(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 H20 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
Fe3 W1 Fe1 55.10(2) . . ?
Fe3 W1 Fe2 55.99(2) . . ?
Fe2 W1 Fe1 55.47(2) . . ?
S1 W1 Fe1 51.62(4) . . ?
S1 W1 Fe3 95.95(4) . . ?
S1 W1 Fe2 52.00(4) . . ?
S3 W1 Fe1 52.17(4) . . ?
S3 W1 Fe3 51.77(4) . . ?
S3 W1 Fe2 96.55(4) . . ?
S3 W1 S1 101.35(5) . . ?
S3 W1 S2 101.82(5) . . ?
S2 W1 Fe1 95.78(4) . . ?
S2 W1 Fe3 52.31(4) . . ?
S2 W1 Fe2 51.92(4) . . ?
S2 W1 S1 101.89(5) . . ?
N2 W1 Fe1 141.03(11) . . ?
N2 W1 Fe3 99.24(11) . . ?
N2 W1 Fe2 138.31(11) . . ?
N2 W1 S1 164.74(11) . . ?
N2 W1 S3 89.22(12) . . ?
N2 W1 S2 86.45(11) . . ?
N2 W1 N6 80.89(15) . . ?
N2 W1 N4 82.05(15) . . ?
N6 W1 Fe1 99.35(11) . . ?
N6 W1 Fe3 138.10(11) . . ?
N6 W1 Fe2 140.53(11) . . ?
N6 W1 S1 88.74(12) . . ?
N6 W1 S3 86.44(11) . . ?
N6 W1 S2 164.81(11) . . ?
N6 W1 N4 81.13(15) . . ?
N4 W1 Fe1 136.78(10) . . ?
N4 W1 Fe3 140.69(11) . . ?
N4 W1 Fe2 97.43(11) . . ?
N4 W1 S1 85.34(11) . . ?
N4 W1 S3 165.79(11) . . ?
N4 W1 S2 88.87(11) . . ?
Fe3 Fe1 W1 62.17(2) . . ?
Fe3 Fe1 Fe2 60.69(3) . . ?
Fe2 Fe1 W1 62.25(3) . . ?
S1 Fe1 W1 54.19(4) . . ?
S1 Fe1 Fe3 103.81(5) . . ?
S1 Fe1 Fe2 55.56(4) . . ?
S1 Fe1 S3 105.33(6) . . ?
S3 Fe1 W1 53.77(4) . . ?
S3 Fe1 Fe3 55.18(4) . . ?
S3 Fe1 Fe2 103.38(5) . . ?
S4 Fe1 W1 149.05(5) . . ?
S4 Fe1 Fe3 133.44(6) . . ?
S4 Fe1 Fe2 146.11(6) . . ?
S4 Fe1 S1 122.70(6) . . ?
S4 Fe1 S3 108.81(6) . . ?
N1 Fe1 W1 96.63(13) . . ?
N1 Fe1 Fe3 48.59(13) . . ?
N1 Fe1 Fe2 47.65(13) . . ?
N1 Fe1 S1 102.01(13) . . ?
N1 Fe1 S3 102.82(13) . . ?
N1 Fe1 S4 113.18(13) . . ?
Fe1 Fe3 W1 62.72(3) . . ?
Fe1 Fe3 Fe2 60.07(3) . . ?
Fe2 Fe3 W1 62.26(3) . . ?
S3 Fe3 W1 54.16(4) . . ?
S3 Fe3 Fe1 56.06(4) . . ?
S3 Fe3 Fe2 103.57(5) . . ?
S3 Fe3 S2 105.97(5) . . ?
S3 Fe3 S6 115.57(7) . . ?
S2 Fe3 W1 54.24(4) . . ?
S2 Fe3 Fe1 103.46(5) . . ?
S2 Fe3 Fe2 55.05(4) . . ?
S6 Fe3 W1 150.90(6) . . ?
S6 Fe3 Fe1 138.83(6) . . ?
S6 Fe3 Fe2 140.05(6) . . ?
S6 Fe3 S2 116.87(6) . . ?
N1 Fe3 W1 96.67(12) . . ?
N1 Fe3 Fe1 48.04(12) . . ?
N1 Fe3 Fe2 47.28(13) . . ?
N1 Fe3 S3 103.14(13) . . ?
N1 Fe3 S2 101.03(14) . . ?
N1 Fe3 S6 112.43(13) . . ?
Fe1 Fe2 W1 62.28(2) . . ?
Fe1 Fe2 Fe3 59.25(3) . . ?
Fe3 Fe2 W1 61.75(3) . . ?
S1 Fe2 W1 54.10(4) . . ?
S1 Fe2 Fe1 55.04(4) . . ?
S1 Fe2 Fe3 102.24(5) . . ?
S2 Fe2 W1 54.09(4) . . ?
S2 Fe2 Fe1 103.00(5) . . ?
S2 Fe2 Fe3 55.32(4) . . ?
S2 Fe2 S1 105.99(5) . . ?
S5 Fe2 W1 149.69(6) . . ?
S5 Fe2 Fe1 143.73(6) . . ?
S5 Fe2 Fe3 137.19(6) . . ?
S5 Fe2 S1 120.27(6) . . ?
S5 Fe2 S2 111.96(6) . . ?
N1 Fe2 W1 96.67(13) . . ?
N1 Fe2 Fe1 47.67(13) . . ?
N1 Fe2 Fe3 47.84(13) . . ?
N1 Fe2 S1 101.52(13) . . ?
N1 Fe2 S2 101.83(14) . . ?
N1 Fe2 S5 113.24(14) . . ?
Fe1 S1 W1 74.19(4) . . ?
Fe1 S1 Fe2 69.41(4) . . ?
Fe2 S1 W1 73.91(4) . . ?
Fe1 S3 W1 74.06(5) . . ?
Fe3 S3 W1 74.07(5) . . ?
Fe3 S3 Fe1 68.76(5) . . ?
Fe3 S2 W1 73.45(4) . . ?
Fe2 S2 W1 73.99(4) . . ?
Fe2 S2 Fe3 69.63(5) . . ?
C16 S4 Fe1 106.4(2) . . ?
C22 S5 Fe2 108.2(2) . . ?
C28 S6 Fe3 114.28(19) . . ?
N1 Si1 C43 110.2(3) . . ?
N1 Si1 C44 109.3(3) . . ?
N1 Si1 C42 109.8(3) . . ?
C43 Si1 C44 109.6(3) . . ?
C42 Si1 C43 109.2(3) . . ?
C42 Si1 C44 108.7(4) . . ?
Fe1 N1 Fe3 83.36(17) . . ?
Fe2 N1 Fe1 84.69(17) . . ?
Fe2 N1 Fe3 84.88(17) . . ?
Si1 N1 Fe1 132.1(2) . . ?
Si1 N1 Fe3 128.6(2) . . ?
Si1 N1 Fe2 126.8(2) . . ?
N7 N2 W1 119.1(3) . . ?
C4 N2 W1 135.4(4) . . ?
C4 N2 N7 104.8(4) . . ?
N5 N6 W1 120.1(3) . . ?
C14 N6 W1 134.3(3) . . ?
C14 N6 N5 105.6(4) . . ?
N2 N7 B1 121.2(4) . . ?
C2 N7 N2 110.2(4) . . ?
C2 N7 B1 128.7(5) . . ?
N6 N5 B1 120.4(4) . . ?
C12 N5 N6 109.8(4) . . ?
C12 N5 B1 129.7(4) . . ?
N4 N3 B1 120.9(4) . . ?
C7 N3 N4 110.3(4) . . ?
C7 N3 B1 128.7(5) . . ?
N3 N4 W1 119.1(3) . . ?
C9 N4 W1 134.9(4) . . ?
C9 N4 N3 106.0(4) . . ?
N7 C2 C3 108.0(5) . . ?
N7 C2 C1 122.3(5) . . ?
C3 C2 C1 129.7(5) . . ?
N3 C7 C8 107.5(5) . . ?
N3 C7 C6 124.1(6) . . ?
C8 C7 C6 128.4(6) . . ?
N2 C4 C3 110.5(5) . . ?
N2 C4 C5 124.0(5) . . ?
C3 C4 C5 125.5(5) . . ?
C36 N8 C34 108.7(7) . . ?
C36 N8 C38 107.5(6) . . ?
C40 N8 C34 103.5(6) . . ?
C40 N8 C36 112.9(8) . . ?
C40 N8 C38 112.3(8) . . ?
C38 N8 C34 112.0(7) . . ?
C2 C3 C4 106.4(5) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N6 C14 C13 109.7(5) . . ?
N6 C14 C15 125.1(5) . . ?
C13 C14 C15 125.2(5) . . ?
N5 C12 C13 108.5(5) . . ?
N5 C12 C11 122.3(5) . . ?
C13 C12 C11 129.2(5) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.4(5) . . ?
C12 C13 H13 126.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C9 C8 109.9(5) . . ?
N4 C9 C10 125.6(5) . . ?
C8 C9 C10 124.5(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C22 S5 123.7(5) . . ?
C27 C22 C23 118.4(7) . . ?
C23 C22 S5 117.8(6) . . ?
C7 C8 C9 106.3(6) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N7 B1 N5 110.6(4) . . ?
N7 B1 H1 109.5 . . ?
N5 B1 H1 109.5 . . ?
N3 B1 N7 108.6(4) . . ?
N3 B1 N5 109.3(4) . . ?
N3 B1 H1 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C28 S6 124.5(5) . . ?
C33 C28 S6 119.0(5) . . ?
C33 C28 C29 116.4(6) . . ?
C17 C16 S4 122.6(5) . . ?
C17 C16 C21 117.1(7) . . ?
C21 C16 S4 120.3(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C33 H33 118.7 . . ?
C32 C33 C28 122.7(7) . . ?
C32 C33 H33 118.7 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 123.0(7) . . ?
C18 C17 H17 118.5 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.4 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.1(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
N8 C34 H34A 109.4 . . ?
N8 C34 H34B 109.4 . . ?
N8 C34 C35 111.3(8) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C36 H36A 108.9 . . ?
N8 C36 H36B 108.9 . . ?
N8 C36 C37 113.5(8) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C26 C25 C24 118.7(10) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(10) . . ?
C25 C24 H24 119.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(8) . . ?
C19 C18 H18 120.4 . . ?
N8 C40 H40A 109.3 . . ?
N8 C40 H40B 109.3 . . ?
N8 C40 C41 111.6(9) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.4(9) . . ?
C25 C26 H26 119.3 . . ?
N8 C38 C39 115.5(7) . . ?
N8 C38 H38A 108.4 . . ?
N8 C38 H38B 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(9) . . ?
C20 C19 H19 119.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.5(9) . . ?
C19 C20 H20 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
W1 N2 N7 C2 169.8(3) . . . . ?
W1 N2 N7 B1 -11.5(6) . . . . ?
W1 N2 C4 C3 -168.7(4) . . . . ?
W1 N2 C4 C5 11.9(9) . . . . ?
W1 N6 N5 C12 178.9(4) . . . . ?
W1 N6 N5 B1 -4.1(6) . . . . ?
W1 N6 C14 C13 -179.2(4) . . . . ?
W1 N6 C14 C15 1.5(9) . . . . ?
W1 N4 C9 C8 -177.8(4) . . . . ?
W1 N4 C9 C10 2.8(9) . . . . ?
Fe1 S4 C16 C17 58.4(7) . . . . ?
Fe1 S4 C16 C21 -123.7(6) . . . . ?
Fe3 S6 C28 C29 -39.1(5) . . . . ?
Fe3 S6 C28 C33 144.6(4) . . . . ?
Fe2 S5 C22 C27 39.2(6) . . . . ?
Fe2 S5 C22 C23 -144.2(5) . . . . ?
S4 C16 C17 C18 177.2(7) . . . . ?
S4 C16 C21 C20 179.0(8) . . . . ?
S5 C22 C27 C26 175.5(6) . . . . ?
S5 C22 C23 C24 -176.8(7) . . . . ?
S6 C28 C29 C30 -176.2(5) . . . . ?
S6 C28 C33 C32 176.7(6) . . . . ?
N2 N7 C2 C3 2.3(6) . . . . ?
N2 N7 C2 C1 -177.7(5) . . . . ?
N2 N7 B1 N5 -51.7(6) . . . . ?
N2 N7 B1 N3 68.2(6) . . . . ?
N2 C4 C3 C2 -0.3(7) . . . . ?
N6 N5 C12 C13 0.6(7) . . . . ?
N6 N5 C12 C11 178.5(5) . . . . ?
N6 N5 B1 N7 61.0(6) . . . . ?
N6 N5 B1 N3 -58.5(6) . . . . ?
N6 C14 C13 C12 1.0(7) . . . . ?
N7 N2 C4 C3 1.6(6) . . . . ?
N7 N2 C4 C5 -177.7(5) . . . . ?
N7 C2 C3 C4 -1.2(7) . . . . ?
N5 N6 C14 C13 -0.6(6) . . . . ?
N5 N6 C14 C15 -180.0(6) . . . . ?
N5 C12 C13 C14 -0.9(7) . . . . ?
N3 N4 C9 C8 0.5(6) . . . . ?
N3 N4 C9 C10 -178.9(5) . . . . ?
N3 C7 C8 C9 0.2(6) . . . . ?
N4 N3 C7 C8 0.1(6) . . . . ?
N4 N3 C7 C6 -179.7(5) . . . . ?
N4 N3 B1 N7 -56.8(6) . . . . ?
N4 N3 B1 N5 63.9(6) . . . . ?
N4 C9 C8 C7 -0.4(7) . . . . ?
C2 N7 B1 N5 126.8(5) . . . . ?
C2 N7 B1 N3 -113.3(6) . . . . ?
C7 N3 N4 W1 178.2(3) . . . . ?
C7 N3 N4 C9 -0.4(5) . . . . ?
C7 N3 B1 N7 118.9(5) . . . . ?
C7 N3 B1 N5 -120.3(5) . . . . ?
C4 N2 N7 C2 -2.4(6) . . . . ?
C4 N2 N7 B1 176.3(5) . . . . ?
C14 N6 N5 C12 0.0(6) . . . . ?
C14 N6 N5 B1 177.1(5) . . . . ?
C12 N5 B1 N7 -122.6(6) . . . . ?
C12 N5 B1 N3 117.9(6) . . . . ?
C5 C4 C3 C2 179.1(6) . . . . ?
C1 C2 C3 C4 178.7(6) . . . . ?
C22 C27 C26 C25 1.8(14) . . . . ?
C22 C23 C24 C25 0.5(16) . . . . ?
B1 N7 C2 C3 -176.3(5) . . . . ?
B1 N7 C2 C1 3.7(9) . . . . ?
B1 N5 C12 C13 -176.1(5) . . . . ?
B1 N5 C12 C11 1.7(9) . . . . ?
B1 N3 N4 W1 -5.3(6) . . . . ?
B1 N3 N4 C9 176.1(4) . . . . ?
B1 N3 C7 C8 -176.0(5) . . . . ?
B1 N3 C7 C6 4.2(9) . . . . ?
C15 C14 C13 C12 -179.7(6) . . . . ?
C28 C29 C30 C31 -0.6(10) . . . . ?
C28 C33 C32 C31 -0.1(11) . . . . ?
C16 C17 C18 C19 3.1(15) . . . . ?
C16 C21 C20 C19 4.6(17) . . . . ?
C29 C28 C33 C32 0.2(9) . . . . ?
C29 C30 C31 C32 0.6(12) . . . . ?
C43 Si1 N1 Fe1 54.7(4) . . . . ?
C43 Si1 N1 Fe3 -66.8(4) . . . . ?
C43 Si1 N1 Fe2 176.1(3) . . . . ?
C6 C7 C8 C9 180.0(6) . . . . ?
C11 C12 C13 C14 -178.6(6) . . . . ?
C10 C9 C8 C7 178.9(6) . . . . ?
C33 C28 C29 C30 0.2(9) . . . . ?
C33 C32 C31 C30 -0.3(12) . . . . ?
C44 Si1 N1 Fe1 -65.8(4) . . . . ?
C44 Si1 N1 Fe3 172.7(3) . . . . ?
C44 Si1 N1 Fe2 55.6(4) . . . . ?
C17 C16 C21 C20 -3.0(13) . . . . ?
C17 C18 C19 C20 -1.4(17) . . . . ?
C27 C22 C23 C24 0.0(12) . . . . ?
C21 C16 C17 C18 -0.8(13) . . . . ?
C23 C22 C27 C26 -1.2(11) . . . . ?
C34 N8 C36 C37 60.5(12) . . . . ?
C34 N8 C40 C41 179.3(11) . . . . ?
C34 N8 C38 C39 -56.0(13) . . . . ?
C42 Si1 N1 Fe1 175.0(4) . . . . ?
C42 Si1 N1 Fe3 53.5(4) . . . . ?
C42 Si1 N1 Fe2 -63.6(4) . . . . ?
C36 N8 C34 C35 58.0(12) . . . . ?
C36 N8 C40 C41 -63.4(13) . . . . ?
C36 N8 C38 C39 -175.3(10) . . . . ?
C24 C25 C26 C27 -1.2(16) . . . . ?
C18 C19 C20 C21 -2.3(18) . . . . ?
C40 N8 C34 C35 178.2(11) . . . . ?
C40 N8 C36 C37 -53.7(12) . . . . ?
C40 N8 C38 C39 59.9(13) . . . . ?
C26 C25 C24 C23 0.1(18) . . . . ?
C38 N8 C34 C35 -60.6(12) . . . . ?
C38 N8 C36 C37 -178.2(10) . . . . ?
C38 N8 C40 C41 58.3(13) . . . . ?

_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_zhy72_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239183'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H52 B Fe3 N7 S6 Si W, C8 H20 N'
_chemical_formula_sum            'C47 H72 B Fe3 N8 S6 Si W'
_chemical_formula_weight         1331.78
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.49(4)
_cell_length_b                   10.76(5)
_cell_length_c                   24.74(8)
_cell_angle_alpha                92.02(15)
_cell_angle_beta                 101.28(9)
_cell_angle_gamma                90.5(2)
_cell_volume                     2737(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.166
_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            ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22323
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                5348
_reflns_number_total             9436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9436
_refine_ls_number_restraints     1150
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      7.959
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+33.1999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2253
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 C41-C38
 2.2 with sigma of 0.001
 C38-C37
 1.55 with sigma of 0.001
 C38-C41
 2.2 with sigma of 0.005
 C39-C40
 1.55 with sigma of 0.001
 H40C-C46
 1.9 with sigma of 0.02
 H46B-H40C
 1.9 with sigma of 0.02
 C43-C42
 1.54 with sigma of 0.0001
 C45-C46
 1.54 with sigma of 0.0001
 C44-C47
 1.54 with sigma of 0.0001
 C43-C41
 1.54 with sigma of 0.0001
 C5-C4
 1.51 with sigma of 0.0001
 C1-C2
 1.51 with sigma of 0.0001
 C10-C9
 1.51 with sigma of 0.0001
 C15-C14
 1.51 with sigma of 0.0001
 C11-C12
 1.51 with sigma of 0.0001
 C7-C6
 1.51 with sigma of 0.0001
 C33-C36
 1.46 with sigma of 0.0001
 C4-C3
 1.39 with sigma of 0.0001
 C8-C9
 1.39 with sigma of 0.0001
 C12-C13
 1.39 with sigma of 0.0001
 C2-C3
 1.39 with sigma of 0.0001
 C13-C14
 1.39 with sigma of 0.0001
 C7-C8
 1.39 with sigma of 0.0001
 C26-C29
 1.54 with sigma of 0.0001
 C36-C33
 1.54 with sigma of 0.0001
 C19-C22
 1.51 with sigma of 0.0001
 C19-C18
 1.39 with sigma of 0.0001
 C17-C18
 1.39 with sigma of 0.0001
 C21-C20
 1.39 with sigma of 0.0001
 C20-C19
 1.39 with sigma of 0.0001
 C16-C21
 1.39 with sigma of 0.0001
 C16-C17
 1.39 with sigma of 0.0001
 H40A-H45B
 2.3 with sigma of 0.02
 C45-C40
 2.3 with sigma of 0.02
 C40-C45
 2.5 with sigma of 0.02
3. Restrained planarity
 C20, C21, C16, C18, C17, C19, C22
 with sigma of 0.1
4. Rigid bond restraints
 Si1, C52
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
N8 \\sim C44 \\sim C41 \\sim C50 \\sim C45 \\sim C42 \\sim C48 \\sim C39 \\sim
C37 \\sim C38 \\sim C47 \\sim C46 \\sim C40 \\sim C43 \\sim C49: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
N8 \\sim C45 \\sim C41 \\sim C42 \\sim C50 \\sim C44 \\sim C48 \\sim C46 \\sim
C43 \\sim C49 \\sim C47: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C37 \\sim C39 \\sim C40 \\sim C38: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C20 \\sim C21 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C22: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C26 \\sim C25 \\sim C29 \\sim C27 \\sim C28 \\sim C23 \\sim C24: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C4 \\sim C14 \\sim C7 \\sim C3 \\sim C2 \\sim C9 \\sim C8 \\sim C13 \\sim C12
\\sim C6 \\sim C1 \\sim C15 \\sim C5 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C30 \\sim C11 \\sim C10 \\sim C36 \\sim C01A \\sim C22 \\sim
C25 \\sim C24 \\sim C23 \\sim C28 \\sim C27 \\sim C26 \\sim C51 \\sim C52 \\sim
C20 \\sim C21 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C29 \\sim C43 \\sim
C41 \\sim C49 \\sim C50 \\sim C44 \\sim C46 \\sim C48 \\sim C45 \\sim C42 \\sim
C47 \\sim C37 \\sim C39 \\sim C40 \\sim C38: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
6. Others
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
7.a Riding coordinates:
 C43(H43D,H43E,H43F), C43(H43A,H43B,H43C), C49(H49D,H49E,H49F), C49(H49A,H49B,
 H49C), C38(H38A,H38B,H38C)
7.b Ternary CH refined with riding coordinates:
 B1(H1)
7.c Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C50(H50A,H50B), C44(H44A,H44B), C48(H48A,H48B), C45(H45A,
 H45B), C42(H42A,H42B), C37(H37A,H37B), C39(H39A,H39B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C31(H31), C32(H32), C34(H34), C35(H35), C25(H25),
 C24(H24), C28(H28), C27(H27), C20(H20), C21(H21), C17(H17), C18(H18)
7.e Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C30), C25(C24,C23,C28,C27,C26), C20(C21,C16,C17,C18,C19)
7.f Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C36(H36A,H36B,H36C), C01A(H01A,H01B,
 H01C), C22(H22A,H22B,H22C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C29(H29A,
 H29B,H29C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.31462(6) 0.44612(6) 0.32559(3) 0.0494(2) Uani 1 1 d . . . . .
Fe3 Fe 0.4473(2) 0.6343(2) 0.28969(11) 0.0618(7) Uani 1 1 d . . . . .
Fe2 Fe 0.4673(2) 0.4211(2) 0.24491(11) 0.0682(7) Uani 1 1 d . . . . .
Fe1 Fe 0.2555(2) 0.5417(3) 0.22195(12) 0.0761(8) Uani 1 1 d . . . . .
S2 S 0.5354(4) 0.4733(4) 0.33559(18) 0.0551(10) Uani 1 1 d . . . . .
S3 S 0.2416(4) 0.6412(4) 0.30265(19) 0.0614(11) Uani 1 1 d . . . . .
S1 S 0.2678(4) 0.3395(4) 0.2415(2) 0.0667(12) Uani 1 1 d . . . . .
S6 S 0.5480(4) 0.8186(4) 0.3077(2) 0.0792(15) Uani 1 1 d . . . . .
S5 S 0.6219(5) 0.3180(6) 0.2128(3) 0.1019(18) Uani 1 1 d . . . . .
Si1 Si 0.4817(7) 0.6436(7) 0.1595(3) 0.105(2) Uani 1 1 d . U . . .
S4 S 0.1118(7) 0.6152(7) 0.1524(3) 0.121(2) Uani 1 1 d . . . . .
N7 N 0.2638(11) 0.4404(11) 0.4470(5) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.2991(11) 0.2338(10) 0.4082(5) 0.047(3) Uani 1 1 d . . . . .
N2 N 0.3277(11) 0.5057(11) 0.4145(5) 0.054(3) Uani 1 1 d . . . . .
N5 N 0.0905(10) 0.3384(11) 0.3794(5) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.1114(11) 0.3935(12) 0.3343(6) 0.053(3) Uani 1 1 d . . . . .
N4 N 0.3552(11) 0.2644(11) 0.3672(6) 0.058(4) Uani 1 1 d . . . . .
N1 N 0.4308(14) 0.5804(13) 0.2148(6) 0.073(4) Uani 1 1 d . . . . .
C4 C 0.2798(4) 0.4936(3) 0.49537(16) 0.056(3) Uani 1 1 d D U . . .
C14 C 0.3391(3) 0.1286(5) 0.42789(13) 0.063(3) Uani 1 1 d D U . . .
C7 C -0.0015(4) 0.4038(5) 0.30188(13) 0.062(3) Uani 1 1 d D U . . .
C3 C 0.3566(4) 0.6006(3) 0.49893(12) 0.060(3) Uani 1 1 d D U . . .
H3 H 0.383170 0.657093 0.528410 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3823(4) 0.5993(4) 0.44590(11) 0.058(3) Uani 1 1 d D U . . .
C9 C -0.0330(5) 0.3163(5) 0.37680(11) 0.063(3) Uani 1 1 d D U . . .
C8 C -0.0985(3) 0.3521(5) 0.32546(12) 0.064(3) Uani 1 1 d D U . . .
H8 H -0.186738 0.343392 0.310404 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4272(4) 0.0817(3) 0.39739(13) 0.065(3) Uani 1 1 d D U . . .
H13 H 0.471950 0.007290 0.401663 0.078 Uiso 1 1 calc R U . . .
B1 B 0.2020(16) 0.3182(16) 0.4280(8) 0.055(5) Uani 1 1 d . . . . .
H1 H 0.168941 0.280113 0.458076 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4327(4) 0.1718(4) 0.35900(12) 0.064(3) Uani 1 1 d D U . . .
C6 C -0.0316(15) 0.4615(6) 0.24613(14) 0.075(4) Uani 1 1 d D U . . .
H6A H 0.019352 0.536303 0.247022 0.112 Uiso 1 1 calc R U . . .
H6B H -0.122318 0.480849 0.237246 0.112 Uiso 1 1 calc R U . . .
H6C H -0.011118 0.403900 0.218664 0.112 Uiso 1 1 calc R U . . .
C1 C 0.4622(5) 0.7005(4) 0.4270(3) 0.065(4) Uani 1 1 d D U . . .
H1A H 0.524849 0.663570 0.408020 0.097 Uiso 1 1 calc R U . . .
H1B H 0.506497 0.749313 0.458398 0.097 Uiso 1 1 calc R U . . .
H1C H 0.406115 0.752907 0.402506 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2953(7) 0.0659(6) 0.47492(16) 0.070(4) Uani 1 1 d D U . . .
H15A H 0.301346 0.124017 0.505679 0.106 Uiso 1 1 calc R U . . .
H15B H 0.349791 -0.003819 0.485667 0.106 Uiso 1 1 calc R U . . .
H15C H 0.206821 0.037487 0.463312 0.106 Uiso 1 1 calc R U . . .
C5 C 0.2132(5) 0.4515(8) 0.54056(16) 0.069(4) Uani 1 1 d D U . . .
H5A H 0.120925 0.459798 0.529168 0.103 Uiso 1 1 calc R U . . .
H5B H 0.243234 0.501878 0.573465 0.103 Uiso 1 1 calc R U . . .
H5C H 0.233139 0.366000 0.547783 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7826(4) 0.6993(8) 0.3285(3) 0.072(3) Uani 1 1 d G U . . .
H31 H 0.748086 0.640938 0.300793 0.086 Uiso 1 1 calc R U . . .
C32 C 0.9106(4) 0.6901(7) 0.3563(3) 0.073(3) Uani 1 1 d G U . . .
H32 H 0.961781 0.625563 0.347128 0.087 Uiso 1 1 calc R U . . .
C33 C 0.9622(4) 0.7774(8) 0.3977(3) 0.072(3) Uani 1 1 d DG U . . .
C34 C 0.8857(7) 0.8739(8) 0.4114(3) 0.074(3) Uani 1 1 d G U . . .
H34 H 0.920164 0.932290 0.439135 0.089 Uiso 1 1 calc R U . . .
C35 C 0.7576(6) 0.8831(7) 0.3836(4) 0.072(3) Uani 1 1 d G U . . .
H35 H 0.706469 0.947666 0.392801 0.086 Uiso 1 1 calc R U . . .
C30 C 0.7061(4) 0.7958(8) 0.3422(3) 0.068(3) Uani 1 1 d G U . . .
C11 C 0.5190(4) 0.1623(16) 0.31687(16) 0.080(4) Uani 1 1 d D U . . .
H11A H 0.575384 0.092564 0.324473 0.120 Uiso 1 1 calc R U . . .
H11B H 0.570345 0.237168 0.318701 0.120 Uiso 1 1 calc R U . . .
H11C H 0.466209 0.151023 0.280651 0.120 Uiso 1 1 calc R U . . .
C10 C -0.0883(6) 0.2465(6) 0.41908(17) 0.073(4) Uani 1 1 d D U . . .
H10A H -0.177305 0.223908 0.404283 0.109 Uiso 1 1 calc R U . . .
H10B H -0.083687 0.298539 0.451755 0.109 Uiso 1 1 calc R U . . .
H10C H -0.039016 0.172713 0.428088 0.109 Uiso 1 1 calc R U . . .
C36 C 1.0962(4) 0.7673(16) 0.4275(4) 0.087(4) Uani 1 1 d D U . . .
H36A H 1.154621 0.790255 0.403964 0.130 Uiso 1 1 calc R U . . .
H36B H 1.112087 0.683176 0.438326 0.130 Uiso 1 1 calc R U . . .
H36C H 1.110047 0.821927 0.459689 0.130 Uiso 1 1 calc R U . . .
C01A C 0.661(2) 0.649(3) 0.1724(11) 0.141(7) Uani 1 1 d . U . . .
H01A H 0.693955 0.683545 0.208819 0.212 Uiso 1 1 calc R U . . .
H01B H 0.689406 0.700145 0.145778 0.212 Uiso 1 1 calc R U . . .
H01C H 0.693388 0.566446 0.169224 0.212 Uiso 1 1 calc R U . . .
C22 C -0.1099(17) 0.2076(4) -0.0103(2) 0.158(6) Uani 1 1 d D U . . .
H22A H -0.037161 0.179059 -0.025377 0.237 Uiso 1 1 calc R U . . .
H22B H -0.177272 0.233704 -0.039640 0.237 Uiso 1 1 calc R U . . .
H22C H -0.142209 0.141331 0.008462 0.237 Uiso 1 1 calc R U . . .
C25 C 0.3905(11) 0.1410(9) 0.08590(17) 0.168(5) Uani 1 1 d G U . . .
H25 H 0.316612 0.090165 0.080376 0.202 Uiso 1 1 calc R U . . .
C24 C 0.4469(11) 0.1846(10) 0.13879(17) 0.166(5) Uani 1 1 d G U . . .
H24 H 0.410729 0.162975 0.168663 0.199 Uiso 1 1 calc R U . . .
C23 C 0.5574(13) 0.2605(13) 0.1470(3) 0.163(5) Uani 1 1 d G U . . .
C28 C 0.6115(14) 0.2928(16) 0.1024(4) 0.167(5) Uani 1 1 d G U . . .
H28 H 0.685429 0.343637 0.107913 0.201 Uiso 1 1 calc R U . . .
C27 C 0.5551(12) 0.2492(14) 0.0495(3) 0.169(5) Uani 1 1 d G U . . .
H27 H 0.591314 0.270828 0.019626 0.202 Uiso 1 1 calc R U . . .
C26 C 0.4446(10) 0.1733(9) 0.04125(18) 0.168(5) Uani 1 1 d DG U . . .
C51 C 0.419(3) 0.560(3) 0.0934(11) 0.152(6) Uani 1 1 d . U . . .
H51A H 0.489532 0.545422 0.074300 0.227 Uiso 1 1 calc R U . . .
H51B H 0.354463 0.608786 0.071311 0.227 Uiso 1 1 calc R U . . .
H51C H 0.381789 0.481633 0.100135 0.227 Uiso 1 1 calc R U . . .
C52 C 0.421(3) 0.805(2) 0.1509(12) 0.145(7) Uani 1 1 d . U . . .
H52A H 0.328786 0.802652 0.137891 0.218 Uiso 1 1 calc R U . . .
H52B H 0.462229 0.845267 0.124617 0.218 Uiso 1 1 calc R U . . .
H52C H 0.441407 0.850282 0.185692 0.218 Uiso 1 1 calc R U . . .
C20 C 0.0570(11) 0.2971(4) 0.0600(2) 0.148(5) Uani 1 1 d DG U . . .
H20 H 0.100304 0.224122 0.054455 0.177 Uiso 1 1 calc R U . . .
C21 C 0.1166(11) 0.3875(6) 0.0984(3) 0.147(5) Uani 1 1 d DG U . . .
H21 H 0.199745 0.374911 0.118625 0.176 Uiso 1 1 calc R U . . .
C16 C 0.0519(12) 0.4966(6) 0.1067(4) 0.140(5) Uani 1 1 d DG U . . .
C17 C -0.0723(11) 0.5154(6) 0.0766(4) 0.147(5) Uani 1 1 d DG U . . .
H17 H -0.115620 0.588399 0.082093 0.176 Uiso 1 1 calc R U . . .
C18 C -0.1319(11) 0.4250(7) 0.0381(4) 0.147(5) Uani 1 1 d DG U . . .
H18 H -0.215063 0.437611 0.017922 0.177 Uiso 1 1 calc R U . . .
C19 C -0.0672(12) 0.3159(6) 0.0298(3) 0.147(5) Uani 1 1 d DG U . . .
C29 C 0.3825(13) 0.1184(9) -0.01630(17) 0.184(7) Uani 1 1 d D U . . .
H29A H 0.389410 0.029508 -0.016567 0.275 Uiso 1 1 calc R U . . .
H29B H 0.426728 0.151165 -0.043307 0.275 Uiso 1 1 calc R U . . .
H29C H 0.292457 0.140434 -0.024888 0.275 Uiso 1 1 calc R U . . .
N8 N 0.988(3) 0.002(2) 0.2195(12) 0.154(5) Uani 1 1 d . U . . .
C43 C 0.7643(3) 0.0130(4) 0.2449(2) 0.159(4) Uani 1 1 d D U . . .
H43D H 0.721394 0.065773 0.216743 0.239 Uiso 0.505(13) 1 d R U P A 2
H43E H 0.802694 0.062913 0.277013 0.239 Uiso 0.505(13) 1 d R U P A 2
H43F H 0.702144 -0.044277 0.254423 0.239 Uiso 0.505(13) 1 d R U P A 2
H43A H 0.722224 0.061003 0.269593 0.239 Uiso 0.495(13) 1 d R U P A 1
H43B H 0.801484 -0.059527 0.263013 0.239 Uiso 0.495(13) 1 d R U P A 1
H43C H 0.701734 -0.012087 0.212553 0.239 Uiso 0.495(13) 1 d R U P A 1
C41 C 0.8732(4) -0.0604(6) 0.2253(3) 0.159(5) Uani 0.505(13) 1 d D U P A 2
H41A H 0.897980 -0.126380 0.250853 0.191 Uiso 0.505(13) 1 calc R U P A 2
H41B H 0.836125 -0.100078 0.189829 0.191 Uiso 0.505(13) 1 calc R U P A 2
C49 C 1.098(3) 0.027(3) 0.3112(14) 0.162(5) Uani 1 1 d . U . . .
H49D H 1.131570 0.087110 0.340383 0.243 Uiso 0.505(13) 1 d R U P A 2
H49E H 1.167570 -0.024730 0.304143 0.243 Uiso 0.505(13) 1 d R U P A 2
H49F H 1.032020 -0.023030 0.321883 0.243 Uiso 0.505(13) 1 d R U P A 2
H49A H 1.137360 0.099030 0.298623 0.243 Uiso 0.495(13) 1 d R U P A 1
H49B H 1.158690 -0.007890 0.340753 0.243 Uiso 0.495(13) 1 d R U P A 1
H49C H 1.021240 0.051430 0.324123 0.243 Uiso 0.495(13) 1 d R U P A 1
C50 C 1.030(6) 0.093(6) 0.259(3) 0.159(5) Uani 0.505(13) 1 d . U P A 2
H50A H 0.957679 0.140525 0.266960 0.191 Uiso 0.505(13) 1 calc R U P A 2
H50B H 1.090835 0.148889 0.246851 0.191 Uiso 0.505(13) 1 calc R U P A 2
C44 C 1.0790(4) -0.0712(14) 0.2114(15) 0.159(5) Uani 0.505(13) 1 d D U P A 2
H44A H 1.063510 -0.091416 0.172142 0.191 Uiso 0.505(13) 1 calc R U P A 2
H44B H 1.066446 -0.147798 0.229402 0.191 Uiso 0.505(13) 1 calc R U P A 2
C46 C 1.1634(4) 0.0038(7) 0.1693(4) 0.161(6) Uani 0.495(13) 1 d D U P A 1
H46A H 1.238678 0.036985 0.194227 0.241 Uiso 0.495(13) 1 calc R U P A 1
H46B H 1.172405 0.016473 0.131993 0.241 Uiso 0.495(13) 1 calc DR U P A 1
H46C H 1.155167 -0.083669 0.174630 0.241 Uiso 0.495(13) 1 calc R U P A 1
C48 C 1.057(6) -0.075(6) 0.267(3) 0.160(5) Uani 0.495(13) 1 d . U P A 1
H48A H 1.131200 -0.117937 0.257251 0.192 Uiso 0.495(13) 1 calc R U P A 1
H48B H 0.998397 -0.135623 0.277671 0.192 Uiso 0.495(13) 1 calc R U P A 1
C45 C 1.0413(4) 0.0703(7) 0.1805(4) 0.160(5) Uani 0.495(13) 1 d D U P A 1
H45A H 1.063976 0.154298 0.194968 0.191 Uiso 0.495(13) 1 calc R U P A 1
H45B H 0.977708 0.075213 0.146461 0.191 Uiso 0.495(13) 1 calc DR U P A 1
C42 C 0.8698(4) 0.0981(5) 0.2298(3) 0.159(5) Uani 0.495(13) 1 d D U P A 1
H42A H 0.901659 0.158369 0.259531 0.191 Uiso 0.495(13) 1 calc R U P A 1
H42B H 0.835800 0.142072 0.196608 0.191 Uiso 0.495(13) 1 calc R U P A 1
C47 C 1.2240(4) -0.0353(14) 0.2289(15) 0.162(6) Uani 0.505(13) 1 d D U P A 2
H47A H 1.255674 -0.006431 0.197656 0.243 Uiso 0.505(13) 1 calc R U P A 2
H47B H 1.272254 -0.106639 0.242900 0.243 Uiso 0.505(13) 1 calc R U P A 2
H47C H 1.234486 0.029570 0.257179 0.243 Uiso 0.505(13) 1 calc R U P A 2
C37 C 0.911(4) 0.103(4) 0.171(2) 0.160(5) Uani 0.505(13) 1 d D U P A 2
H37A H 0.874542 0.174205 0.187695 0.192 Uiso 0.505(13) 1 calc R U P A 2
H37B H 0.966306 0.130882 0.146712 0.192 Uiso 0.505(13) 1 calc R U P A 2
C39 C 0.931(6) -0.121(6) 0.1905(11) 0.160(5) Uani 0.495(13) 1 d D U P A 1
H39A H 0.840865 -0.131662 0.193835 0.192 Uiso 0.495(13) 1 calc R U P A 1
H39B H 0.979909 -0.191093 0.206519 0.192 Uiso 0.495(13) 1 calc R U P A 1
C40 C 0.941(3) -0.110(2) 0.1292(10) 0.163(6) Uani 0.495(13) 1 d D U P A 1
H40A H 0.856725 -0.095765 0.107458 0.244 Uiso 0.495(13) 1 calc DR U P A 1
H40B H 0.974864 -0.186062 0.116359 0.244 Uiso 0.495(13) 1 calc R U P A 1
H40C H 0.998647 -0.042193 0.125787 0.244 Uiso 0.495(13) 1 calc DR U P A 1
C38 C 0.805(4) 0.009(3) 0.1421(7) 0.163(5) Uani 0.505(13) 1 d D U P A 2
H38A H 0.838779 -0.061223 0.124620 0.245 Uiso 0.505(13) 1 d R U P A 2
H38B H 0.739039 0.047407 0.115830 0.245 Uiso 0.505(13) 1 d R U P A 2
H38C H 0.767179 -0.019583 0.172080 0.245 Uiso 0.505(13) 1 d R 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
W1 Fe3 2.718(9) . ?
W1 Fe2 2.801(8) . ?
W1 Fe1 2.755(9) . ?
W1 S2 2.295(10) . ?
W1 S3 2.292(10) . ?
W1 S1 2.303(8) . ?
W1 N2 2.246(15) . ?
W1 N6 2.254(14) . ?
W1 N4 2.246(15) . ?
Fe3 Fe2 2.540(10) . ?
Fe3 Fe1 2.525(8) . ?
Fe3 S2 2.214(9) . ?
Fe3 S3 2.244(10) . ?
Fe3 S6 2.228(10) . ?
Fe3 N1 1.898(17) . ?
Fe2 Fe1 2.559(10) . ?
Fe2 S2 2.267(9) . ?
Fe2 S1 2.248(9) . ?
Fe2 S5 2.229(9) . ?
Fe2 N1 1.904(16) . ?
Fe1 S3 2.263(9) . ?
Fe1 S1 2.245(11) . ?
Fe1 S4 2.227(9) . ?
Fe1 N1 1.925(15) . ?
S6 C30 1.734(8) . ?
S5 C23 1.726(10) . ?
Si1 N1 1.721(15) . ?
Si1 C01A 1.85(3) . ?
Si1 C51 1.84(3) . ?
Si1 C52 1.86(3) . ?
S4 C16 1.706(10) . ?
N7 N2 1.354(16) . ?
N7 C4 1.289(13) . ?
N7 B1 1.48(2) . ?
N3 N4 1.318(17) . ?
N3 C14 1.290(13) . ?
N3 B1 1.51(2) . ?
N2 C2 1.307(13) . ?
N5 N6 1.335(16) . ?
N5 C9 1.304(13) . ?
N5 B1 1.53(2) . ?
N6 C7 1.303(13) . ?
N4 C12 1.326(14) . ?
C4 C3 1.390(5) . ?
C4 C5 1.510(4) . ?
C14 C13 1.390(4) . ?
C14 C15 1.510(4) . ?
C7 C8 1.390(4) . ?
C7 C6 1.510(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(4) . ?
C2 C1 1.510(5) . ?
C9 C8 1.390(4) . ?
C9 C10 1.510(4) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.390(4) . ?
B1 H1 0.9800 . ?
C12 C11 1.510(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C31 C30 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C36 1.4613 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C30 1.3900 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C19 1.5100 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 C29 1.5400 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N8 C41 1.41(3) . ?
N8 C50 1.37(6) . ?
N8 C44 1.29(3) . ?
N8 C48 1.53(7) . ?
N8 C45 1.43(3) . ?
N8 C42 1.67(3) . ?
N8 C37 1.73(5) . ?
N8 C39 1.54(5) . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9601 . ?
C43 H43F 0.9606 . ?
C43 H43A 0.9597 . ?
C43 H43B 0.9602 . ?
C43 H43C 0.9601 . ?
C43 C41 1.540(5) . ?
C43 C42 1.540(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C49 H49D 0.9601 . ?
C49 H49E 0.9604 . ?
C49 H49F 0.9605 . ?
C49 H49A 0.9597 . ?
C49 H49B 0.9604 . ?
C49 H49C 0.9602 . ?
C49 C50 1.54(6) . ?
C49 C48 1.53(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C47 1.540(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C45 1.540(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.550(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.550(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9597 . ?
C38 H38C 0.9604 . ?

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
Fe3 W1 Fe2 54.8(2) . . ?
Fe3 W1 Fe1 54.95(17) . . ?
Fe1 W1 Fe2 54.8(2) . . ?
S2 W1 Fe3 51.6(2) . . ?
S2 W1 Fe2 51.7(2) . . ?
S2 W1 Fe1 95.25(17) . . ?
S2 W1 S1 100.5(2) . . ?
S3 W1 Fe3 52.4(3) . . ?
S3 W1 Fe2 96.0(2) . . ?
S3 W1 Fe1 52.29(19) . . ?
S3 W1 S2 101.6(3) . . ?
S3 W1 S1 101.9(3) . . ?
S1 W1 Fe3 95.0(3) . . ?
S1 W1 Fe2 51.1(2) . . ?
S1 W1 Fe1 51.7(3) . . ?
N2 W1 Fe3 101.2(4) . . ?
N2 W1 Fe2 141.5(3) . . ?
N2 W1 Fe1 140.1(4) . . ?
N2 W1 S2 89.9(3) . . ?
N2 W1 S3 87.9(4) . . ?
N2 W1 S1 163.8(3) . . ?
N2 W1 N6 81.1(5) . . ?
N6 W1 Fe3 140.4(4) . . ?
N6 W1 Fe2 137.2(4) . . ?
N6 W1 Fe1 98.3(4) . . ?
N6 W1 S2 166.2(4) . . ?
N6 W1 S3 88.6(4) . . ?
N6 W1 S1 86.2(4) . . ?
N4 W1 Fe3 138.9(4) . . ?
N4 W1 Fe2 100.1(4) . . ?
N4 W1 Fe1 140.9(4) . . ?
N4 W1 S2 87.5(4) . . ?
N4 W1 S3 163.9(4) . . ?
N4 W1 S1 89.3(5) . . ?
N4 W1 N2 78.8(5) . . ?
N4 W1 N6 80.5(5) . . ?
Fe2 Fe3 W1 64.3(3) . . ?
Fe1 Fe3 W1 63.3(2) . . ?
Fe1 Fe3 Fe2 60.7(2) . . ?
S2 Fe3 W1 54.3(3) . . ?
S2 Fe3 Fe2 56.4(3) . . ?
S2 Fe3 Fe1 104.2(3) . . ?
S2 Fe3 S3 105.8(3) . . ?
S2 Fe3 S6 118.0(3) . . ?
S3 Fe3 W1 54.0(2) . . ?
S3 Fe3 Fe2 105.0(2) . . ?
S3 Fe3 Fe1 56.3(3) . . ?
S6 Fe3 W1 148.1(2) . . ?
S6 Fe3 Fe2 142.3(3) . . ?
S6 Fe3 Fe1 137.5(2) . . ?
S6 Fe3 S3 111.8(3) . . ?
N1 Fe3 W1 99.3(5) . . ?
N1 Fe3 Fe2 48.2(4) . . ?
N1 Fe3 Fe1 49.1(4) . . ?
N1 Fe3 S2 103.4(5) . . ?
N1 Fe3 S3 104.1(5) . . ?
N1 Fe3 S6 112.4(5) . . ?
Fe3 Fe2 W1 60.95(18) . . ?
Fe3 Fe2 Fe1 59.4(2) . . ?
Fe1 Fe2 W1 61.7(2) . . ?
S2 Fe2 W1 52.6(2) . . ?
S2 Fe2 Fe3 54.48(19) . . ?
S2 Fe2 Fe1 101.6(2) . . ?
S1 Fe2 W1 52.9(2) . . ?
S1 Fe2 Fe3 101.5(3) . . ?
S1 Fe2 Fe1 55.2(3) . . ?
S1 Fe2 S2 103.1(2) . . ?
S5 Fe2 W1 148.1(2) . . ?
S5 Fe2 Fe3 136.1(2) . . ?
S5 Fe2 Fe1 147.0(3) . . ?
S5 Fe2 S2 110.2(3) . . ?
S5 Fe2 S1 122.5(3) . . ?
N1 Fe2 W1 96.3(4) . . ?
N1 Fe2 Fe3 48.0(5) . . ?
N1 Fe2 Fe1 48.4(4) . . ?
N1 Fe2 S2 101.2(5) . . ?
N1 Fe2 S1 102.7(5) . . ?
N1 Fe2 S5 114.5(5) . . ?
Fe3 Fe1 W1 61.8(2) . . ?
Fe3 Fe1 Fe2 59.9(3) . . ?
Fe2 Fe1 W1 63.48(15) . . ?
S3 Fe1 W1 53.3(3) . . ?
S3 Fe1 Fe3 55.6(2) . . ?
S3 Fe1 Fe2 103.8(2) . . ?
S1 Fe1 W1 53.68(19) . . ?
S1 Fe1 Fe3 102.0(3) . . ?
S1 Fe1 Fe2 55.3(2) . . ?
S1 Fe1 S3 104.7(3) . . ?
S4 Fe1 W1 150.6(3) . . ?
S4 Fe1 Fe3 134.5(3) . . ?
S4 Fe1 Fe2 143.2(3) . . ?
S4 Fe1 S3 111.0(4) . . ?
S4 Fe1 S1 123.2(3) . . ?
N1 Fe1 W1 97.3(5) . . ?
N1 Fe1 Fe3 48.2(5) . . ?
N1 Fe1 Fe2 47.7(5) . . ?
N1 Fe1 S3 102.5(5) . . ?
N1 Fe1 S1 102.2(5) . . ?
N1 Fe1 S4 111.2(5) . . ?
Fe3 S2 W1 74.1(2) . . ?
Fe3 S2 Fe2 69.1(3) . . ?
Fe2 S2 W1 75.74(18) . . ?
Fe3 S3 W1 73.6(2) . . ?
Fe3 S3 Fe1 68.2(2) . . ?
Fe1 S3 W1 74.4(3) . . ?
Fe2 S1 W1 76.0(2) . . ?
Fe1 S1 W1 74.6(3) . . ?
Fe1 S1 Fe2 69.4(3) . . ?
C30 S6 Fe3 108.8(4) . . ?
C23 S5 Fe2 108.4(6) . . ?
N1 Si1 C01A 109.6(10) . . ?
N1 Si1 C51 113.7(11) . . ?
N1 Si1 C52 109.6(10) . . ?
C01A Si1 C52 108.5(13) . . ?
C51 Si1 C01A 109.5(14) . . ?
C51 Si1 C52 105.8(14) . . ?
C16 S4 Fe1 109.7(6) . . ?
N2 N7 B1 121.2(13) . . ?
C4 N7 N2 110.0(10) . . ?
C4 N7 B1 128.4(12) . . ?
N4 N3 B1 121.3(12) . . ?
C14 N3 N4 111.9(10) . . ?
C14 N3 B1 126.8(12) . . ?
N7 N2 W1 120.3(9) . . ?
C2 N2 W1 134.8(9) . . ?
C2 N2 N7 104.9(11) . . ?
N6 N5 B1 121.0(12) . . ?
C9 N5 N6 111.4(10) . . ?
C9 N5 B1 127.5(11) . . ?
N5 N6 W1 120.6(9) . . ?
C7 N6 W1 132.5(9) . . ?
C7 N6 N5 106.9(10) . . ?
N3 N4 W1 121.4(9) . . ?
N3 N4 C12 107.0(10) . . ?
C12 N4 W1 131.6(9) . . ?
Fe3 N1 Fe2 83.9(6) . . ?
Fe3 N1 Fe1 82.7(5) . . ?
Fe2 N1 Fe1 83.9(6) . . ?
Si1 N1 Fe3 132.7(9) . . ?
Si1 N1 Fe2 128.7(8) . . ?
Si1 N1 Fe1 127.8(9) . . ?
N7 C4 C3 111.4(6) . . ?
N7 C4 C5 124.0(7) . . ?
C3 C4 C5 124.3(5) . . ?
N3 C14 C13 108.0(6) . . ?
N3 C14 C15 125.9(7) . . ?
C13 C14 C15 126.0(5) . . ?
N6 C7 C8 110.3(7) . . ?
N6 C7 C6 128.0(9) . . ?
C8 C7 C6 121.7(7) . . ?
C4 C3 H3 130.0 . . ?
C2 C3 C4 100.1(3) . . ?
C2 C3 H3 130.0 . . ?
N2 C2 C3 113.7(7) . . ?
N2 C2 C1 124.3(7) . . ?
C3 C2 C1 122.0(5) . . ?
N5 C9 C8 107.5(6) . . ?
N5 C9 C10 124.6(6) . . ?
C8 C9 C10 127.3(5) . . ?
C7 C8 C9 103.8(4) . . ?
C7 C8 H8 128.1 . . ?
C9 C8 H8 128.1 . . ?
C14 C13 H13 128.1 . . ?
C14 C13 C12 103.8(4) . . ?
C12 C13 H13 128.1 . . ?
N7 B1 N3 109.9(12) . . ?
N7 B1 N5 108.4(13) . . ?
N7 B1 H1 110.1 . . ?
N3 B1 N5 108.1(14) . . ?
N3 B1 H1 110.1 . . ?
N5 B1 H1 110.1 . . ?
N4 C12 C13 109.2(7) . . ?
N4 C12 C11 127.6(9) . . ?
C13 C12 C11 123.1(7) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 120.2(8) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 119.8(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C30 C35 H35 120.0 . . ?
C31 C30 S6 123.1(5) . . ?
C35 C30 S6 116.8(5) . . ?
C35 C30 C31 120.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C01A H01A 109.5 . . ?
Si1 C01A H01B 109.5 . . ?
Si1 C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 S5 119.0(6) . . ?
C28 C23 S5 121.0(7) . . ?
C28 C23 C24 120.0 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 C29 118.3(6) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C29 121.7(6) . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 S4 125.4(6) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 S4 114.6(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C22 110.5(9) . . ?
C18 C19 C22 129.5(8) . . ?
C18 C19 C20 120.0 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 N8 C37 95(2) . . ?
C50 N8 C41 115(3) . . ?
C50 N8 C37 95(4) . . ?
C44 N8 C41 114(2) . . ?
C44 N8 C50 113(4) . . ?
C44 N8 C37 124(3) . . ?
C48 N8 C42 120(3) . . ?
C48 N8 C39 87(3) . . ?
C45 N8 C48 129(3) . . ?
C45 N8 C42 99.9(17) . . ?
C45 N8 C39 108(2) . . ?
C39 N8 C42 111(3) . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.4 . . ?
H43A C43 H43B 109.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.4 . . ?
C41 C43 H43D 111.0 . . ?
C41 C43 H43E 108.1 . . ?
C41 C43 H43F 109.3 . . ?
C42 C43 H43A 106.6 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 H43C 110.5 . . ?
N8 C41 C43 119.5(12) . . ?
N8 C41 H41A 107.4 . . ?
N8 C41 H41B 107.4 . . ?
C43 C41 H41A 107.4 . . ?
C43 C41 H41B 107.4 . . ?
H41A C41 H41B 107.0 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.4 . . ?
H49E C49 H49F 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.4 . . ?
C50 C49 H49D 110.7 . . ?
C50 C49 H49E 112.1 . . ?
C50 C49 H49F 105.5 . . ?
C48 C49 H49A 114.2 . . ?
C48 C49 H49B 107.6 . . ?
C48 C49 H49C 106.6 . . ?
N8 C50 C49 107(5) . . ?
N8 C50 H50A 110.3 . . ?
N8 C50 H50B 110.3 . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
N8 C44 H44A 106.7 . . ?
N8 C44 H44B 106.7 . . ?
N8 C44 C47 122.5(16) . . ?
H44A C44 H44B 106.6 . . ?
C47 C44 H44A 106.7 . . ?
C47 C44 H44B 106.7 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
N8 C48 C49 100(4) . . ?
N8 C48 H48A 111.8 . . ?
N8 C48 H48B 111.8 . . ?
C49 C48 H48A 111.8 . . ?
C49 C48 H48B 111.8 . . ?
H48A C48 H48B 109.5 . . ?
N8 C45 C46 108.8(13) . . ?
N8 C45 H45A 109.9 . . ?
N8 C45 H45B 109.9 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N8 C42 H42A 110.8 . . ?
N8 C42 H42B 110.8 . . ?
C43 C42 N8 104.9(10) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C37 H37A 112.6 . . ?
N8 C37 H37B 112.6 . . ?
H37A C37 H37B 110.1 . . ?
C38 C37 N8 96(2) . . ?
C38 C37 H37A 112.6 . . ?
C38 C37 H37B 112.6 . . ?
N8 C39 H39A 110.6 . . ?
N8 C39 H39B 110.6 . . ?
N8 C39 C40 106(3) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 113.5 . . ?
C37 C38 H38B 111.8 . . ?
C37 C38 H38C 102.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.4 . . ?

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
W1 Fe3 N1 Fe2 -42.6(5) . . . . ?
W1 Fe3 N1 Fe1 42.0(4) . . . . ?
W1 Fe3 N1 Si1 178.2(10) . . . . ?
W1 N2 C2 C3 176.2(7) . . . . ?
W1 N2 C2 C1 -1.6(13) . . . . ?
W1 N6 C7 C8 177.5(8) . . . . ?
W1 N6 C7 C6 -2.3(15) . . . . ?
W1 N4 C12 C13 177.5(7) . . . . ?
W1 N4 C12 C11 -0.5(15) . . . . ?
Fe3 S6 C30 C31 40.4(6) . . . . ?
Fe3 S6 C30 C35 -142.5(4) . . . . ?
Fe2 Fe3 N1 Fe1 84.6(5) . . . . ?
Fe2 Fe3 N1 Si1 -139.2(14) . . . . ?
Fe2 S5 C23 C24 -56.2(10) . . . . ?
Fe2 S5 C23 C28 121.5(5) . . . . ?
Fe1 Fe3 N1 Fe2 -84.6(5) . . . . ?
Fe1 Fe3 N1 Si1 136.2(14) . . . . ?
Fe1 S4 C16 C21 -26.7(8) . . . . ?
Fe1 S4 C16 C17 153.0(4) . . . . ?
S2 Fe3 N1 Fe2 12.8(5) . . . . ?
S2 Fe3 N1 Fe1 97.3(5) . . . . ?
S2 Fe3 N1 Si1 -126.5(11) . . . . ?
S3 Fe3 N1 Fe2 -97.6(4) . . . . ?
S3 Fe3 N1 Fe1 -13.1(5) . . . . ?
S3 Fe3 N1 Si1 123.2(10) . . . . ?
S6 Fe3 N1 Fe2 141.2(4) . . . . ?
S6 Fe3 N1 Fe1 -134.3(4) . . . . ?
S6 Fe3 N1 Si1 1.9(12) . . . . ?
S5 C23 C28 C27 -177.6(9) . . . . ?
S4 C16 C17 C18 -179.7(7) . . . . ?
N7 N2 C2 C3 -0.6(10) . . . . ?
N7 N2 C2 C1 -178.4(7) . . . . ?
N7 C4 C3 C2 -0.5(7) . . . . ?
N3 N4 C12 C13 -1.7(11) . . . . ?
N3 N4 C12 C11 -179.7(8) . . . . ?
N3 C14 C13 C12 0.4(7) . . . . ?
N2 N7 C4 C3 0.2(11) . . . . ?
N2 N7 C4 C5 174.8(7) . . . . ?
N2 N7 B1 N3 52.1(19) . . . . ?
N2 N7 B1 N5 -65.8(16) . . . . ?
N5 N6 C7 C8 -1.4(12) . . . . ?
N5 N6 C7 C6 178.9(8) . . . . ?
N5 C9 C8 C7 -4.1(8) . . . . ?
N6 N5 C9 C8 3.6(12) . . . . ?
N6 N5 C9 C10 175.2(8) . . . . ?
N6 N5 B1 N7 57.0(18) . . . . ?
N6 N5 B1 N3 -62.1(17) . . . . ?
N6 C7 C8 C9 3.4(8) . . . . ?
N4 N3 C14 C13 -1.5(11) . . . . ?
N4 N3 C14 C15 180.0(8) . . . . ?
N4 N3 B1 N7 -59.7(19) . . . . ?
N4 N3 B1 N5 58.4(17) . . . . ?
C4 N7 N2 W1 -177.2(6) . . . . ?
C4 N7 N2 C2 0.2(12) . . . . ?
C4 N7 B1 N3 -119.3(14) . . . . ?
C4 N7 B1 N5 122.8(14) . . . . ?
C4 C3 C2 N2 0.7(7) . . . . ?
C4 C3 C2 C1 178.6(5) . . . . ?
C14 N3 N4 W1 -177.3(7) . . . . ?
C14 N3 N4 C12 2.0(13) . . . . ?
C14 N3 B1 N7 119.2(14) . . . . ?
C14 N3 B1 N5 -122.8(14) . . . . ?
C14 C13 C12 N4 0.8(7) . . . . ?
C14 C13 C12 C11 178.9(5) . . . . ?
C9 N5 N6 W1 179.6(7) . . . . ?
C9 N5 N6 C7 -1.4(13) . . . . ?
C9 N5 B1 N7 -117.2(14) . . . . ?
C9 N5 B1 N3 123.8(13) . . . . ?
B1 N7 N2 W1 10.0(16) . . . . ?
B1 N7 N2 C2 -172.6(11) . . . . ?
B1 N7 C4 C3 172.4(11) . . . . ?
B1 N7 C4 C5 -13.0(16) . . . . ?
B1 N3 N4 W1 1.7(17) . . . . ?
B1 N3 N4 C12 -179.0(11) . . . . ?
B1 N3 C14 C13 179.6(11) . . . . ?
B1 N3 C14 C15 1.1(16) . . . . ?
B1 N5 N6 W1 4.5(17) . . . . ?
B1 N5 N6 C7 -176.5(11) . . . . ?
B1 N5 C9 C8 178.2(12) . . . . ?
B1 N5 C9 C10 -10.1(17) . . . . ?
C6 C7 C8 C9 -176.9(5) . . . . ?
C15 C14 C13 C12 178.9(4) . . . . ?
C5 C4 C3 C2 -175.1(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C36 179.3(8) . . . . ?
C32 C31 C30 S6 176.9(6) . . . . ?
C32 C31 C30 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C34 C35 C30 S6 -177.1(5) . . . . ?
C34 C35 C30 C31 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C10 C9 C8 C7 -175.5(6) . . . . ?
C36 C33 C34 C35 -179.3(8) . . . . ?
C01A Si1 N1 Fe3 64.8(15) . . . . ?
C01A Si1 N1 Fe2 -58.8(16) . . . . ?
C01A Si1 N1 Fe1 -175.4(13) . . . . ?
C25 C24 C23 S5 177.7(9) . . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C29 177.5(8) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C29 -177.4(9) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C51 Si1 N1 Fe3 -172.3(13) . . . . ?
C51 Si1 N1 Fe2 64.1(17) . . . . ?
C51 Si1 N1 Fe1 -52.5(16) . . . . ?
C52 Si1 N1 Fe3 -54.1(16) . . . . ?
C52 Si1 N1 Fe2 -177.7(13) . . . . ?
C52 Si1 N1 Fe1 65.7(15) . . . . ?
C20 C21 C16 S4 179.7(8) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C21 C20 C19 C22 178.3(7) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C22 -177.9(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C41 N8 C50 C49 78(5) . . . . ?
C41 N8 C44 C47 -152(3) . . . . ?
C41 N8 C37 C38 -35(3) . . . . ?
C50 N8 C41 C43 38(4) . . . . ?
C50 N8 C44 C47 -20(6) . . . . ?
C50 N8 C37 C38 -150(4) . . . . ?
C44 N8 C41 C43 170(2) . . . . ?
C44 N8 C50 C49 -54(5) . . . . ?
C44 N8 C37 C38 88(3) . . . . ?
C48 N8 C45 C46 32(4) . . . . ?
C48 N8 C42 C43 -61(3) . . . . ?
C48 N8 C39 C40 -137(4) . . . . ?
C45 N8 C48 C49 83(5) . . . . ?
C45 N8 C42 C43 151.3(12) . . . . ?
C45 N8 C39 C40 -7(4) . . . . ?
C42 N8 C48 C49 -53(5) . . . . ?
C42 N8 C45 C46 174.3(9) . . . . ?
C42 N8 C39 C40 102(3) . . . . ?
C37 N8 C41 C43 -60(2) . . . . ?
C37 N8 C50 C49 176(4) . . . . ?
C37 N8 C44 C47 94(4) . . . . ?
C39 N8 C48 C49 -166(4) . . . . ?
C39 N8 C45 C46 -70(3) . . . . ?
C39 N8 C42 C43 38(2) . . . . ?

_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_zhy25b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239181'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H40 B Fe3 N7 S6 Si W, C8 H20 N'
_chemical_formula_sum            'C29 H60 B Fe3 N8 S6 Si W'
_chemical_formula_weight         1103.51
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.768(16)
_cell_length_b                   11.02(3)
_cell_length_c                   21.39(4)
_cell_angle_alpha                77.61(15)
_cell_angle_beta                 86.91(2)
_cell_angle_gamma                79.50(4)
_cell_volume                     2437(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.278
_cell_measurement_theta_min      2.506
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.6250.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25655
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.136
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                8063
_reflns_number_total             9208
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.039
_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)+(0.0787P)²+3.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1247
_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. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C2 \\sim C12 \\sim C7 \\sim C13 \\sim C14 \\sim C4 \\sim C3
\\sim C11 \\sim C1 \\sim C28 \\sim C6 \\sim C21 \\sim C20 \\sim C10 \\sim C26
\\sim C5 \\sim C19 \\sim C24 \\sim C15 \\sim C18 \\sim C23 \\sim C17 \\sim C25
\\sim C16 \\sim C29 \\sim C27 \\sim C22: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
3.a Riding coordinates:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C)
3.b Ternary CH refined with riding coordinates:
 B00P(H00P)
3.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C26(H26A,H26B), C24(H24A,H24B), C23(H23A,H23B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C3(H3)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
 C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
  C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C27(H27A,H27B,
 H27C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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
W1 W 0.68617(2) 0.80651(2) 0.71105(2) 0.02688(9) Uani 1 1 d . . . . .
Fe2 Fe 0.85033(7) 0.95130(8) 0.74590(4) 0.03267(19) Uani 1 1 d . . . . .
Fe1 Fe 0.64621(8) 0.92197(8) 0.81665(4) 0.0341(2) Uani 1 1 d . . . . .
Fe3 Fe 0.83322(8) 0.72826(8) 0.82291(4) 0.0344(2) Uani 1 1 d . . . . .
S1 S 0.64669(13) 1.02904(14) 0.70933(7) 0.0330(3) Uani 1 1 d . . . . .
S3 S 0.62337(14) 0.71711(14) 0.81695(7) 0.0350(3) Uani 1 1 d . . . . .
S2 S 0.91105(13) 0.75571(14) 0.71825(7) 0.0347(3) Uani 1 1 d . . . . .
S5 S 0.98582(15) 1.09178(17) 0.73620(9) 0.0475(4) Uani 1 1 d . . . . .
S4 S 0.51711(18) 1.01089(19) 0.88912(9) 0.0560(5) Uani 1 1 d . . . . .
S6 S 0.94348(18) 0.57450(19) 0.90160(9) 0.0548(5) Uani 1 1 d . . . . .
Si1 Si 0.88493(18) 0.93806(18) 0.90535(9) 0.0436(4) Uani 1 1 d . . . . .
N1 N 0.8242(5) 0.8984(5) 0.8387(2) 0.0353(11) Uani 1 1 d . . . . .
N5 N 0.4478(4) 0.7699(5) 0.6359(2) 0.0367(11) Uani 1 1 d . . . . .
N4 N 0.4778(4) 0.8305(5) 0.6827(2) 0.0350(11) Uani 1 1 d . . . . .
N7 N 0.6332(5) 0.8156(5) 0.5629(2) 0.0374(11) Uani 1 1 d . . . . .
N3 N 0.6365(5) 0.5965(5) 0.6340(2) 0.0356(11) Uani 1 1 d . . . . .
N6 N 0.7083(5) 0.8603(5) 0.6020(2) 0.0378(12) Uani 1 1 d . . . . .
N2 N 0.6940(5) 0.6073(5) 0.6889(3) 0.0386(12) Uani 1 1 d . . . . .
N8 N 0.3348(6) 0.4104(6) 0.8183(3) 0.0556(16) Uani 1 1 d . . . . .
C8 C 0.2666(6) 0.8516(7) 0.6761(4) 0.0499(15) Uani 1 1 d . U . . .
H8 H 0.180625 0.874466 0.683921 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3214(6) 0.7813(6) 0.6324(3) 0.0437(14) Uani 1 1 d . U . . .
C2 C 0.7515(6) 0.4863(6) 0.7168(3) 0.0429(14) Uani 1 1 d . U . . .
C12 C 0.7740(6) 0.9381(6) 0.5603(3) 0.0422(14) Uani 1 1 d . U . . .
C7 C 0.3662(6) 0.8820(6) 0.7065(3) 0.0434(14) Uani 1 1 d . U . . .
B00P B 0.5523(7) 0.7152(6) 0.5920(3) 0.0347(15) Uani 1 1 d . . . . .
H00P H 0.513564 0.689447 0.557620 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7430(7) 0.9433(7) 0.4967(3) 0.0499(15) Uani 1 1 d . U . . .
H13 H 0.775933 0.989236 0.459981 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6538(7) 0.8664(7) 0.4997(3) 0.0478(15) Uani 1 1 d . U . . .
C4 C 0.6583(6) 0.4720(6) 0.6283(3) 0.0456(14) Uani 1 1 d . U . . .
C3 C 0.7302(7) 0.4012(6) 0.6802(4) 0.0487(15) Uani 1 1 d . U . . .
H3 H 0.758445 0.314452 0.688871 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8678(7) 1.0078(8) 0.5802(4) 0.0582(18) Uani 1 1 d . U . . .
H11A H 0.907137 1.051183 0.542785 0.087 Uiso 1 1 d R U . . .
H11B H 0.931097 0.948883 0.606295 0.087 Uiso 1 1 d R U . . .
H11C H 0.825147 1.067883 0.604165 0.087 Uiso 1 1 d R U . . .
C1 C 0.8289(8) 0.4496(7) 0.7767(4) 0.0612(19) Uani 1 1 d . U . . .
H1A H 0.849864 0.359255 0.788753 0.092 Uiso 1 1 calc R U . . .
H1B H 0.781120 0.481645 0.810713 0.092 Uiso 1 1 calc R U . . .
H1C H 0.905167 0.484432 0.768951 0.092 Uiso 1 1 calc R U . . .
C28 C 0.3399(9) 0.5523(8) 0.7953(5) 0.0744(18) Uani 1 1 d . U . . .
H28A H 0.427578 0.562908 0.793379 0.089 Uiso 1 1 calc R U . . .
H28B H 0.307685 0.579508 0.752103 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3474(6) 0.9617(8) 0.7553(4) 0.0543(18) Uani 1 1 d . U . . .
H6A H 0.258622 0.986929 0.762667 0.081 Uiso 1 1 calc R U . . .
H6B H 0.385175 1.035364 0.740156 0.081 Uiso 1 1 calc R U . . .
H6C H 0.386249 0.914452 0.794505 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8237(8) 0.8493(8) 0.9830(4) 0.066(2) Uani 1 1 d . U . . .
H21A H 0.733052 0.863374 0.982652 0.099 Uiso 1 1 calc R U . . .
H21B H 0.851013 0.878764 1.018183 0.099 Uiso 1 1 calc R U . . .
H21C H 0.855865 0.760726 0.987630 0.099 Uiso 1 1 calc R U . . .
C20 C 1.0621(7) 0.8959(9) 0.9045(4) 0.066(2) Uani 1 1 d . U . . .
H20A H 1.086710 0.807241 0.905554 0.099 Uiso 1 1 calc R U . . .
H20B H 1.094681 0.915807 0.941247 0.099 Uiso 1 1 calc R U . . .
H20C H 1.095287 0.943077 0.866234 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2579(7) 0.7233(8) 0.5884(4) 0.065(2) Uani 1 1 d . U . . .
H10A H 0.168716 0.734973 0.597326 0.097 Uiso 1 1 calc R U . . .
H10B H 0.291584 0.634741 0.594870 0.097 Uiso 1 1 calc R U . . .
H10C H 0.272886 0.763137 0.544814 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4255(9) 0.3352(9) 0.7771(5) 0.081(2) Uani 1 1 d . U . . .
H26A H 0.432360 0.246125 0.796240 0.097 Uiso 1 1 calc R U . . .
H26B H 0.508504 0.357180 0.778182 0.097 Uiso 1 1 calc R U . . .
C5 C 0.6095(9) 0.4283(8) 0.5743(4) 0.067(2) Uani 1 1 d . U . . .
H5A H 0.644551 0.467933 0.534567 0.101 Uiso 1 1 calc R U . . .
H5B H 0.519082 0.450567 0.573424 0.101 Uiso 1 1 calc R U . . .
H5C H 0.633618 0.338331 0.580244 0.101 Uiso 1 1 calc R U . . .
C19 C 0.8370(8) 1.1147(7) 0.8987(4) 0.063(2) Uani 1 1 d . U . . .
H19A H 0.874918 1.158354 0.860856 0.095 Uiso 1 1 calc R U . . .
H19B H 0.864999 1.137763 0.935656 0.095 Uiso 1 1 calc R U . . .
H19C H 0.746692 1.137410 0.896115 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2001(9) 0.3902(9) 0.8135(5) 0.080(2) Uani 1 1 d . U . . .
H24A H 0.171357 0.427545 0.770301 0.096 Uiso 1 1 calc R U . . .
H24B H 0.146862 0.435249 0.842202 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5863(8) 0.8412(8) 0.4448(3) 0.063(2) Uani 1 1 d . U . . .
H15A H 0.603710 0.898312 0.406014 0.095 Uiso 1 1 d R U . . .
H15B H 0.496970 0.853792 0.453474 0.095 Uiso 1 1 d R U . . .
H15C H 0.615170 0.755892 0.440144 0.095 Uiso 1 1 d R U . . .
C18 C 0.8332(10) 0.4835(10) 0.9490(5) 0.097(3) Uani 1 1 d . U . . .
H18A H 0.770514 0.472075 0.921602 0.146 Uiso 1 1 calc R U . . .
H18B H 0.792824 0.527846 0.980771 0.146 Uiso 1 1 calc R U . . .
H18C H 0.878145 0.402603 0.969771 0.146 Uiso 1 1 calc R U . . .
C23 C 0.3766(10) 0.3607(10) 0.8882(5) 0.083(2) Uani 1 1 d . U . . .
H23A H 0.314248 0.399212 0.915826 0.099 Uiso 1 1 calc R U . . .
H23B H 0.377906 0.270354 0.899122 0.099 Uiso 1 1 calc R U . . .
C17 C 1.0310(8) 1.1674(9) 0.6550(4) 0.074(2) Uani 1 1 d . U . . .
H17A H 1.063395 1.103700 0.631077 0.110 Uiso 1 1 calc R U . . .
H17B H 1.094849 1.216559 0.657538 0.110 Uiso 1 1 calc R U . . .
H17C H 0.958319 1.221379 0.633994 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1810(9) 0.2517(9) 0.8295(5) 0.082(2) Uani 1 1 d . U . . .
H25A H 0.212120 0.212132 0.794454 0.123 Uiso 1 1 d R U . . .
H25B H 0.092700 0.248682 0.836294 0.123 Uiso 1 1 d R U . . .
H25C H 0.226390 0.207992 0.867464 0.123 Uiso 1 1 d R U . . .
C16 C 0.4417(11) 0.8875(11) 0.9387(5) 0.101(4) Uani 1 1 d . . . . .
H16A H 0.390518 0.856390 0.912419 0.152 Uiso 1 1 calc R U . . .
H16B H 0.389471 0.921459 0.970870 0.152 Uiso 1 1 calc R U . . .
H16C H 0.505278 0.819644 0.958920 0.152 Uiso 1 1 calc R U . . .
C29 C 0.2665(10) 0.6379(9) 0.8364(6) 0.091(3) Uani 1 1 d . U . . .
H29A H 0.278986 0.723049 0.819936 0.136 Uiso 1 1 calc R U . . .
H29B H 0.295850 0.610752 0.879590 0.136 Uiso 1 1 calc R U . . .
H29C H 0.178269 0.634049 0.835674 0.136 Uiso 1 1 calc R U . . .
C27 C 0.3878(12) 0.3560(11) 0.7070(5) 0.101(3) Uani 1 1 d . U . . .
H27A H 0.440465 0.294447 0.686981 0.151 Uiso 1 1 calc R U . . .
H27B H 0.398422 0.439149 0.684912 0.151 Uiso 1 1 calc R U . . .
H27C H 0.301076 0.347370 0.705066 0.151 Uiso 1 1 calc R U . . .
C22 C 0.5056(11) 0.3858(12) 0.9021(6) 0.112(3) Uani 1 1 d . U . . .
H22A H 0.566587 0.356972 0.871719 0.168 Uiso 1 1 calc R U . . .
H22B H 0.530087 0.341678 0.944585 0.168 Uiso 1 1 calc R U . . .
H22C H 0.501465 0.474780 0.898752 0.168 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
W1 Fe2 2.812(4) . ?
W1 Fe1 2.799(5) . ?
W1 Fe3 2.829(4) . ?
W1 S1 2.403(6) . ?
W1 S3 2.383(4) . ?
W1 S2 2.390(4) . ?
W1 N4 2.309(6) . ?
W1 N6 2.291(7) . ?
W1 N2 2.329(7) . ?
Fe2 Fe1 2.630(3) . ?
Fe2 Fe3 2.680(6) . ?
Fe2 S1 2.317(4) . ?
Fe2 S2 2.327(5) . ?
Fe2 S5 2.285(4) . ?
Fe2 N1 1.966(6) . ?
Fe1 Fe3 2.640(4) . ?
Fe1 S1 2.345(5) . ?
Fe1 S3 2.313(6) . ?
Fe1 S4 2.284(4) . ?
Fe1 N1 1.957(6) . ?
Fe3 S3 2.297(4) . ?
Fe3 S2 2.325(4) . ?
Fe3 S6 2.318(5) . ?
Fe3 N1 1.960(7) . ?
S5 C17 1.839(9) . ?
S4 C16 1.823(10) . ?
S6 C18 1.820(10) . ?
Si1 N1 1.766(6) . ?
Si1 C21 1.889(9) . ?
Si1 C20 1.879(8) . ?
Si1 C19 1.897(9) . ?
N5 N4 1.398(7) . ?
N5 C9 1.348(8) . ?
N5 B00P 1.548(9) . ?
N4 C7 1.354(8) . ?
N7 N6 1.412(7) . ?
N7 B00P 1.538(9) . ?
N7 C14 1.370(8) . ?
N3 N2 1.394(7) . ?
N3 B00P 1.578(9) . ?
N3 C4 1.379(9) . ?
N6 C12 1.362(8) . ?
N2 C2 1.384(9) . ?
N8 C28 1.545(11) . ?
N8 C26 1.530(11) . ?
N8 C24 1.519(11) . ?
N8 C23 1.540(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(10) . ?
C8 C7 1.408(10) . ?
C9 C10 1.500(10) . ?
C2 C3 1.397(10) . ?
C2 C1 1.509(10) . ?
C12 C13 1.405(9) . ?
C12 C11 1.503(9) . ?
C7 C6 1.486(10) . ?
B00P H00P 0.9800 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(10) . ?
C14 C15 1.512(10) . ?
C4 C3 1.393(10) . ?
C4 C5 1.497(10) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9597 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9602 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.515(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.534(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.539(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9599 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.521(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25 H25A 0.9606 . ?
C25 H25B 0.9601 . ?
C25 H25C 0.9595 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
Fe2 W1 Fe3 56.73(12) . . ?
Fe1 W1 Fe2 55.90(9) . . ?
Fe1 W1 Fe3 55.94(11) . . ?
S1 W1 Fe2 52.03(11) . . ?
S1 W1 Fe1 52.93(14) . . ?
S1 W1 Fe3 97.55(14) . . ?
S3 W1 Fe2 96.73(12) . . ?
S3 W1 Fe1 52.28(14) . . ?
S3 W1 Fe3 51.44(11) . . ?
S3 W1 S1 102.99(16) . . ?
S3 W1 S2 101.32(9) . . ?
S2 W1 Fe2 52.38(11) . . ?
S2 W1 Fe1 96.34(6) . . ?
S2 W1 Fe3 52.09(7) . . ?
S2 W1 S1 102.11(6) . . ?
N4 W1 Fe2 138.66(15) . . ?
N4 W1 Fe1 98.03(14) . . ?
N4 W1 Fe3 138.53(13) . . ?
N4 W1 S1 86.90(14) . . ?
N4 W1 S3 87.30(15) . . ?
N4 W1 S2 165.62(14) . . ?
N4 W1 N2 82.18(19) . . ?
N6 W1 Fe2 99.19(17) . . ?
N6 W1 Fe1 139.48(17) . . ?
N6 W1 Fe3 140.71(15) . . ?
N6 W1 S1 86.7(2) . . ?
N6 W1 S3 164.08(14) . . ?
N6 W1 S2 88.75(14) . . ?
N6 W1 N4 80.54(19) . . ?
N6 W1 N2 81.8(2) . . ?
N2 W1 Fe2 139.02(14) . . ?
N2 W1 Fe1 138.47(17) . . ?
N2 W1 Fe3 97.19(19) . . ?
N2 W1 S1 165.26(14) . . ?
N2 W1 S3 86.4(2) . . ?
N2 W1 S2 86.85(14) . . ?
Fe1 Fe2 W1 61.81(11) . . ?
Fe1 Fe2 Fe3 59.61(8) . . ?
Fe3 Fe2 W1 61.95(12) . . ?
S1 Fe2 W1 54.87(13) . . ?
S1 Fe2 Fe1 56.18(13) . . ?
S1 Fe2 Fe3 104.06(10) . . ?
S1 Fe2 S2 106.80(9) . . ?
S2 Fe2 W1 54.44(11) . . ?
S2 Fe2 Fe1 102.71(12) . . ?
S2 Fe2 Fe3 54.79(15) . . ?
S5 Fe2 W1 159.87(8) . . ?
S5 Fe2 Fe1 132.59(11) . . ?
S5 Fe2 Fe3 135.03(10) . . ?
S5 Fe2 S1 117.42(15) . . ?
S5 Fe2 S2 121.81(13) . . ?
N1 Fe2 W1 95.69(18) . . ?
N1 Fe2 Fe1 47.75(15) . . ?
N1 Fe2 Fe3 46.85(19) . . ?
N1 Fe2 S1 102.78(18) . . ?
N1 Fe2 S2 100.4(2) . . ?
N1 Fe2 S5 104.36(18) . . ?
Fe2 Fe1 W1 62.29(8) . . ?
Fe2 Fe1 Fe3 61.14(14) . . ?
Fe3 Fe1 W1 62.60(11) . . ?
S1 Fe1 W1 54.85(15) . . ?
S1 Fe1 Fe2 55.14(8) . . ?
S1 Fe1 Fe3 104.48(13) . . ?
S3 Fe1 W1 54.57(13) . . ?
S3 Fe1 Fe2 103.73(10) . . ?
S3 Fe1 Fe3 54.78(13) . . ?
S3 Fe1 S1 107.04(16) . . ?
S4 Fe1 W1 151.89(8) . . ?
S4 Fe1 Fe2 141.29(10) . . ?
S4 Fe1 Fe3 135.57(12) . . ?
S4 Fe1 S1 119.35(14) . . ?
S4 Fe1 S3 113.44(14) . . ?
N1 Fe1 W1 96.32(16) . . ?
N1 Fe1 Fe2 48.06(18) . . ?
N1 Fe1 Fe3 47.67(17) . . ?
N1 Fe1 S1 102.07(16) . . ?
N1 Fe1 S3 101.38(17) . . ?
N1 Fe1 S4 111.53(18) . . ?
Fe2 Fe3 W1 61.31(12) . . ?
Fe1 Fe3 W1 61.46(11) . . ?
Fe1 Fe3 Fe2 59.25(12) . . ?
S3 Fe3 W1 54.22(8) . . ?
S3 Fe3 Fe2 102.66(7) . . ?
S3 Fe3 Fe1 55.36(12) . . ?
S3 Fe3 S2 105.99(8) . . ?
S3 Fe3 S6 114.76(11) . . ?
S2 Fe3 W1 54.19(12) . . ?
S2 Fe3 Fe2 54.85(13) . . ?
S2 Fe3 Fe1 102.46(14) . . ?
S6 Fe3 W1 152.37(9) . . ?
S6 Fe3 Fe2 141.26(11) . . ?
S6 Fe3 Fe1 137.63(11) . . ?
S6 Fe3 S2 119.13(14) . . ?
N1 Fe3 W1 95.3(2) . . ?
N1 Fe3 Fe2 47.1(2) . . ?
N1 Fe3 Fe1 47.57(17) . . ?
N1 Fe3 S3 101.85(16) . . ?
N1 Fe3 S2 100.7(2) . . ?
N1 Fe3 S6 112.2(2) . . ?
Fe2 S1 W1 73.10(8) . . ?
Fe2 S1 Fe1 68.68(9) . . ?
Fe1 S1 W1 72.22(16) . . ?
Fe1 S3 W1 73.15(15) . . ?
Fe3 S3 W1 74.34(7) . . ?
Fe3 S3 Fe1 69.86(6) . . ?
Fe2 S2 W1 73.18(6) . . ?
Fe3 S2 W1 73.72(8) . . ?
Fe3 S2 Fe2 70.36(16) . . ?
C17 S5 Fe2 117.8(3) . . ?
C16 S4 Fe1 107.7(4) . . ?
C18 S6 Fe3 109.0(4) . . ?
N1 Si1 C21 111.1(4) . . ?
N1 Si1 C20 109.7(3) . . ?
N1 Si1 C19 108.0(4) . . ?
C21 Si1 C19 110.6(4) . . ?
C20 Si1 C21 108.2(4) . . ?
C20 Si1 C19 109.2(4) . . ?
Fe1 N1 Fe2 84.2(2) . . ?
Fe1 N1 Fe3 84.76(19) . . ?
Fe3 N1 Fe2 86.1(3) . . ?
Si1 N1 Fe2 132.7(3) . . ?
Si1 N1 Fe1 126.7(3) . . ?
Si1 N1 Fe3 126.6(3) . . ?
N4 N5 B00P 120.5(5) . . ?
C9 N5 N4 110.1(5) . . ?
C9 N5 B00P 129.0(5) . . ?
N5 N4 W1 119.2(4) . . ?
C7 N4 W1 134.3(4) . . ?
C7 N4 N5 106.1(5) . . ?
N6 N7 B00P 120.9(5) . . ?
C14 N7 N6 110.1(5) . . ?
C14 N7 B00P 128.8(5) . . ?
N2 N3 B00P 120.4(5) . . ?
C4 N3 N2 109.7(5) . . ?
C4 N3 B00P 129.7(5) . . ?
N7 N6 W1 119.5(3) . . ?
C12 N6 W1 135.5(4) . . ?
C12 N6 N7 104.8(5) . . ?
N3 N2 W1 119.3(4) . . ?
C2 N2 W1 134.8(5) . . ?
C2 N2 N3 105.8(5) . . ?
C26 N8 C28 109.1(6) . . ?
C26 N8 C23 107.1(7) . . ?
C24 N8 C28 109.0(6) . . ?
C24 N8 C26 111.2(7) . . ?
C24 N8 C23 108.4(6) . . ?
C23 N8 C28 112.1(7) . . ?
C9 C8 H8 126.7 . . ?
C9 C8 C7 106.7(6) . . ?
C7 C8 H8 126.7 . . ?
N5 C9 C8 107.9(6) . . ?
N5 C9 C10 123.6(7) . . ?
C8 C9 C10 128.5(6) . . ?
N2 C2 C3 110.0(6) . . ?
N2 C2 C1 125.9(6) . . ?
C3 C2 C1 124.1(6) . . ?
N6 C12 C13 110.9(6) . . ?
N6 C12 C11 124.2(6) . . ?
C13 C12 C11 124.9(6) . . ?
N4 C7 C8 109.3(6) . . ?
N4 C7 C6 126.9(6) . . ?
C8 C7 C6 123.8(6) . . ?
N5 B00P N3 108.0(5) . . ?
N5 B00P H00P 109.6 . . ?
N7 B00P N5 109.8(5) . . ?
N7 B00P N3 110.3(5) . . ?
N7 B00P H00P 109.6 . . ?
N3 B00P H00P 109.6 . . ?
C12 C13 H13 126.8 . . ?
C14 C13 C12 106.3(6) . . ?
C14 C13 H13 126.8 . . ?
N7 C14 C13 107.9(6) . . ?
N7 C14 C15 124.1(6) . . ?
C13 C14 C15 128.0(7) . . ?
N3 C4 C3 108.0(6) . . ?
N3 C4 C5 123.2(7) . . ?
C3 C4 C5 128.9(7) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.5(6) . . ?
C4 C3 H3 126.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N8 C28 H28A 108.4 . . ?
N8 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 N8 115.3(7) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N8 C26 H26A 108.5 . . ?
N8 C26 H26B 108.5 . . ?
N8 C26 C27 115.3(8) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C24 H24A 108.4 . . ?
N8 C24 H24B 108.4 . . ?
N8 C24 C25 115.5(8) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 H15C 109.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C23 H23A 108.6 . . ?
N8 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 N8 114.6(8) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C16 H16A 109.5 . . ?
S4 C16 H16B 109.5 . . ?
S4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
W1 N4 C7 C8 -170.4(4) . . . . ?
W1 N4 C7 C6 11.4(11) . . . . ?
W1 N6 C12 C13 -174.7(5) . . . . ?
W1 N6 C12 C11 5.9(11) . . . . ?
W1 N2 C2 C3 -176.2(4) . . . . ?
W1 N2 C2 C1 2.3(11) . . . . ?
N5 N4 C7 C8 1.4(7) . . . . ?
N5 N4 C7 C6 -176.8(7) . . . . ?
N4 N5 C9 C8 1.1(7) . . . . ?
N4 N5 C9 C10 -178.0(6) . . . . ?
N4 N5 B00P N7 -50.0(7) . . . . ?
N4 N5 B00P N3 70.3(7) . . . . ?
N7 N6 C12 C13 -0.2(8) . . . . ?
N7 N6 C12 C11 -179.7(7) . . . . ?
N3 N2 C2 C3 -0.2(7) . . . . ?
N3 N2 C2 C1 178.4(6) . . . . ?
N3 C4 C3 C2 -0.3(8) . . . . ?
N6 N7 B00P N5 65.3(7) . . . . ?
N6 N7 B00P N3 -53.6(7) . . . . ?
N6 N7 C14 C13 0.6(8) . . . . ?
N6 N7 C14 C15 -178.4(7) . . . . ?
N6 C12 C13 C14 0.6(9) . . . . ?
N2 N3 B00P N5 -55.8(7) . . . . ?
N2 N3 B00P N7 64.1(7) . . . . ?
N2 N3 C4 C3 0.2(7) . . . . ?
N2 N3 C4 C5 -179.8(7) . . . . ?
N2 C2 C3 C4 0.3(8) . . . . ?
C9 N5 N4 W1 171.7(4) . . . . ?
C9 N5 N4 C7 -1.6(7) . . . . ?
C9 N5 B00P N7 122.0(7) . . . . ?
C9 N5 B00P N3 -117.7(7) . . . . ?
C9 C8 C7 N4 -0.8(8) . . . . ?
C9 C8 C7 C6 177.5(7) . . . . ?
C12 C13 C14 N7 -0.7(8) . . . . ?
C12 C13 C14 C15 178.2(8) . . . . ?
C7 C8 C9 N5 -0.2(8) . . . . ?
C7 C8 C9 C10 178.8(7) . . . . ?
B00P N5 N4 W1 -14.9(7) . . . . ?
B00P N5 N4 C7 171.8(5) . . . . ?
B00P N5 C9 C8 -171.6(6) . . . . ?
B00P N5 C9 C10 9.4(11) . . . . ?
B00P N7 N6 W1 -9.6(7) . . . . ?
B00P N7 N6 C12 174.8(6) . . . . ?
B00P N7 C14 C13 -174.0(6) . . . . ?
B00P N7 C14 C15 7.1(11) . . . . ?
B00P N3 N2 W1 -7.8(7) . . . . ?
B00P N3 N2 C2 175.4(5) . . . . ?
B00P N3 C4 C3 -174.7(6) . . . . ?
B00P N3 C4 C5 5.2(11) . . . . ?
C14 N7 N6 W1 175.3(4) . . . . ?
C14 N7 N6 C12 -0.3(7) . . . . ?
C14 N7 B00P N5 -120.7(7) . . . . ?
C14 N7 B00P N3 120.5(7) . . . . ?
C4 N3 N2 W1 176.8(4) . . . . ?
C4 N3 N2 C2 0.0(6) . . . . ?
C4 N3 B00P N5 118.7(7) . . . . ?
C4 N3 B00P N7 -121.4(6) . . . . ?
C11 C12 C13 C14 -180.0(7) . . . . ?
C1 C2 C3 C4 -178.3(7) . . . . ?
C28 N8 C26 C27 -67.6(10) . . . . ?
C28 N8 C24 C25 175.1(8) . . . . ?
C28 N8 C23 C22 -54.0(11) . . . . ?
C21 Si1 N1 Fe2 -178.6(4) . . . . ?
C21 Si1 N1 Fe1 60.4(5) . . . . ?
C21 Si1 N1 Fe3 -53.9(5) . . . . ?
C20 Si1 N1 Fe2 -59.1(5) . . . . ?
C20 Si1 N1 Fe1 179.9(4) . . . . ?
C20 Si1 N1 Fe3 65.7(5) . . . . ?
C26 N8 C28 C29 -173.1(8) . . . . ?
C26 N8 C24 C25 54.8(11) . . . . ?
C26 N8 C23 C22 65.6(10) . . . . ?
C5 C4 C3 C2 179.7(8) . . . . ?
C19 Si1 N1 Fe2 59.9(5) . . . . ?
C19 Si1 N1 Fe1 -61.1(4) . . . . ?
C19 Si1 N1 Fe3 -175.4(4) . . . . ?
C24 N8 C28 C29 65.3(11) . . . . ?
C24 N8 C26 C27 52.6(10) . . . . ?
C24 N8 C23 C22 -174.4(9) . . . . ?
C23 N8 C28 C29 -54.7(11) . . . . ?
C23 N8 C26 C27 170.9(8) . . . . ?
C23 N8 C24 C25 -62.7(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 252.9 23.2 ?
2 0.500 0.500 0.000 44.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zhy84d_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2239192'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H31 B Cl3 Fe3 N7 S3 Si W, 2(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C36 H74 B Cl3 Fe3 N10 S3 Si W'
_chemical_formula_weight         1239.88
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.825(15)
_cell_length_b                   19.385(14)
_cell_length_c                   28.47(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10941(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.357
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.6439.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54342
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_min         1.634
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                7218
_reflns_number_total             9993
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     737
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.189
_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)+398.8586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2041
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 C41-C42
 1.54 with sigma of 0.001
 C37-C39
 1.54 with sigma of 0.001
 C40-C42
 1.54 with sigma of 0.001
 C39-C38
 1.54 with sigma of 0.001
 C32-C31
 1.54 with sigma of 0.001
 N9-C41
 1.54 with sigma of 0.001
 C30-C31
 1.54 with sigma of 0.001
 C34-C35
 1.54 with sigma of 0.001
 N9-C40
 1.54 with sigma of 0.001
 C35-C33
 1.54 with sigma of 0.001
 C27-C24
 1.54 with sigma of 0.02
 C25-C26
 1.54 with sigma of 0.02
 C21-C20
 1.54 with sigma of 0.02
 C29-C28
 1.54 with sigma of 0.02
 C43-C44
 1.46 with sigma of 0.02
 C10-C9
 1.51 with sigma of 0.0001
 C12-C11
 1.51 with sigma of 0.0001
 C3-C4
 1.47 with sigma of 0.0001
 C7-C6
 1.51 with sigma of 0.0001
 C2-C1
 1.51 with sigma of 0.0001
 C12-C13
 1.47 with sigma of 0.0001
 C3-C2
 1.47 with sigma of 0.0001
 C14-C13
 1.47 with sigma of 0.0001
 C4-C5
 1.51 with sigma of 0.0001
 C9-C8
 1.47 with sigma of 0.0001
 C8-C7
 1.47 with sigma of 0.0001
 C15-C14
 1.51 with sigma of 0.0001
3. Rigid bond restraints
 N8, C21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N8, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C37 \\sim C1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C14 \\sim C15 \\sim C13 \\sim C3 \\sim C2 \\sim C12 \\sim C6 \\sim C4 \\sim C7
\\sim C1 \\sim C19 \\sim C16 \\sim C11 \\sim C8 \\sim C9 \\sim C5 \\sim C17
\\sim C29 \\sim C10 \\sim C27 \\sim C28 \\sim C39 \\sim C44 \\sim C20 \\sim C24
\\sim C43 \\sim C21 \\sim C25 \\sim C35 \\sim C26 \\sim C42 \\sim C38 \\sim C41
\\sim C34 \\sim C33 \\sim C37 \\sim C31 \\sim C30 \\sim C40 \\sim C32: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
5. Others
 Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=FVAR(1)
6.a Riding coordinates:
 C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C39(H39D,H39E,H39F), C39(H39A,H39B,
 H39C), C35(H35A,H35B,H35C), C35(H35D,H35E,H35F), C42(H42D,H42E,H42F), C42(H42A,
 H42B,H42C), C31(H31D,H31E,H31F), C31(H31A,H31B,H31C)
6.b Ternary CH refined with riding coordinates:
 B1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C21(H21A,H21B), C25(H25A,H25B), C38(H38A,
 H38B), C41(H41A,H41B), C34(H34A,H34B), C33(H33A,H33B), C37(H37A,H37B),
 C30(H30A,H30B), C40(H40A,H40B), C32(H32A,H32B)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C8(H8)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C10(H10A,
 H10B,H10C), C44(H44A,H44B,H44C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.61294(3) 0.41332(3) 0.26263(2) 0.02814(16) Uani 1 1 d . . . . .
Fe2 Fe 0.55381(11) 0.34682(10) 0.18661(8) 0.0351(5) Uani 1 1 d . . . . .
Fe3 Fe 0.66854(10) 0.40836(11) 0.17350(7) 0.0348(5) Uani 1 1 d . . . . .
Fe1 Fe 0.56079(11) 0.48179(10) 0.18484(8) 0.0345(5) Uani 1 1 d . . . . .
S2 S 0.6540(2) 0.31428(19) 0.22229(14) 0.0390(9) Uani 1 1 d . . . . .
S1 S 0.49865(17) 0.4189(2) 0.23748(14) 0.0366(8) Uani 1 1 d . . . . .
S3 S 0.6633(2) 0.50558(19) 0.22064(14) 0.0393(9) Uani 1 1 d . . . . .
Cl3 Cl 0.7562(2) 0.4024(3) 0.12127(16) 0.0690(14) Uani 1 1 d . . . . .
Cl1 Cl 0.5147(3) 0.5760(2) 0.14938(18) 0.0693(14) Uani 1 1 d . . . . .
Si1 Si 0.5639(2) 0.4087(2) 0.07898(15) 0.0413(10) Uani 1 1 d . . . . .
Cl2 Cl 0.4924(3) 0.2592(3) 0.15483(19) 0.088(2) Uani 1 1 d . . . . .
N1 N 0.5838(6) 0.4115(6) 0.1383(4) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.5779(6) 0.3397(6) 0.3215(5) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.5830(6) 0.4932(6) 0.3192(5) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.7093(5) 0.4090(7) 0.3075(4) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.5952(6) 0.3513(6) 0.3668(4) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.5995(6) 0.4809(6) 0.3671(4) 0.037(3) Uani 1 1 d . . . . .
N6 N 0.7050(6) 0.4116(7) 0.3550(4) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.5675(3) 0.3048(3) 0.39649(9) 0.047(3) Uani 1 1 d D U . . .
C15 C 0.5748(9) 0.3029(9) 0.44926(9) 0.059(4) Uani 1 1 d D U . . .
H15A H 0.621807 0.301035 0.457346 0.088 Uiso 1 1 calc R U . . .
H15B H 0.552397 0.262748 0.461383 0.088 Uiso 1 1 calc R U . . .
H15C H 0.554970 0.343556 0.462613 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5274(3) 0.2566(2) 0.36803(9) 0.044(3) Uani 1 1 d D U . . .
H13 H 0.501601 0.219166 0.377724 0.053 Uiso 1 1 calc R U . . .
N9 N 0.7638(8) 0.6528(8) 0.3509(6) 0.076(5) Uani 1 1 d D . . . .
N8 N 0.2528(10) 0.1591(8) 0.3976(6) 0.066(4) Uani 1 1 d . U . . .
C3 C 0.5374(3) 0.5795(2) 0.36568(9) 0.067(3) Uani 1 1 d D U . . .
H3 H 0.514387 0.618998 0.375018 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5484(4) 0.5512(3) 0.31842(8) 0.061(3) Uani 1 1 d D U . . .
C12 C 0.5387(4) 0.2830(3) 0.32027(8) 0.042(3) Uani 1 1 d D U . . .
C6 C 0.8053(4) 0.4010(10) 0.24744(12) 0.065(4) Uani 1 1 d D U . . .
H6A H 0.794498 0.442770 0.230993 0.097 Uiso 1 1 d R U . . .
H6B H 0.786318 0.362320 0.231023 0.097 Uiso 1 1 d R U . . .
H6C H 0.853438 0.395830 0.249083 0.097 Uiso 1 1 d R U . . .
B1 B 0.6371(8) 0.4139(9) 0.3808(7) 0.038(4) Uani 1 1 d . . . . .
H1 H 0.644855 0.413276 0.414813 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5732(3) 0.5277(2) 0.39400(9) 0.062(3) Uani 1 1 d D U . . .
C7 C 0.7741(2) 0.4045(11) 0.29577(8) 0.070(3) Uani 1 1 d D U . . .
C1 C 0.5214(4) 0.5873(4) 0.27536(14) 0.057(4) Uani 1 1 d D U . . .
H1A H 0.553195 0.582824 0.250104 0.086 Uiso 1 1 calc R U . . .
H1B H 0.514530 0.635233 0.282256 0.086 Uiso 1 1 calc R U . . .
H1C H 0.479292 0.566716 0.266335 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4704(10) 0.4116(11) 0.0693(7) 0.069(5) Uani 1 1 d . U . . .
H19A H 0.449316 0.375161 0.086813 0.104 Uiso 1 1 calc R U . . .
H19B H 0.460926 0.405839 0.036508 0.104 Uiso 1 1 calc R U . . .
H19C H 0.453208 0.455267 0.079759 0.104 Uiso 1 1 calc R U . . .
C16 C 0.6034(11) 0.4820(10) 0.0467(6) 0.064(5) Uani 1 1 d . U . . .
H16A H 0.579981 0.523958 0.054094 0.095 Uiso 1 1 calc R U . . .
H16B H 0.600819 0.473658 0.013490 0.095 Uiso 1 1 calc R U . . .
H16C H 0.649875 0.486220 0.055824 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5086(4) 0.2478(4) 0.27787(15) 0.056(4) Uani 1 1 d D U . . .
H11A H 0.477022 0.278236 0.262931 0.083 Uiso 1 1 calc R U . . .
H11B H 0.485799 0.206473 0.287572 0.083 Uiso 1 1 calc R U . . .
H11C H 0.543862 0.236189 0.256140 0.083 Uiso 1 1 calc R U . . .
C8 C 0.81715(16) 0.4039(10) 0.33782(9) 0.072(3) Uani 1 1 d D U . . .
H8 H 0.863817 0.400787 0.340395 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7655(2) 0.4094(11) 0.37465(9) 0.076(3) Uani 1 1 d D U . . .
C5 C 0.5788(10) 0.5299(11) 0.44688(9) 0.069(4) Uani 1 1 d D U . . .
H5A H 0.544473 0.501201 0.460449 0.104 Uiso 1 1 calc R U . . .
H5B H 0.572954 0.576525 0.457555 0.104 Uiso 1 1 calc R U . . .
H5C H 0.622404 0.513447 0.456249 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5969(11) 0.3278(10) 0.0509(6) 0.068(5) Uani 1 1 d . U . . .
H17A H 0.643298 0.321362 0.059526 0.102 Uiso 1 1 calc R U . . .
H17B H 0.593389 0.331608 0.017387 0.102 Uiso 1 1 calc R U . . .
H17C H 0.570880 0.289013 0.061493 0.102 Uiso 1 1 calc R U . . .
C29 C 0.3404(14) 0.1956(15) 0.4602(10) 0.120(6) Uani 1 1 d D U . . .
H29A H 0.361841 0.157600 0.444528 0.179 Uiso 1 1 d R U . . .
H29B H 0.331591 0.183300 0.492298 0.179 Uiso 1 1 d R U . . .
H29C H 0.369451 0.235140 0.459268 0.179 Uiso 1 1 d R U . . .
C10 C 0.7803(6) 0.4127(12) 0.42662(10) 0.079(4) Uani 1 1 d D U . . .
H10A H 0.827899 0.418667 0.431327 0.118 Uiso 1 1 calc R U . . .
H10B H 0.765888 0.370690 0.441340 0.118 Uiso 1 1 calc R U . . .
H10C H 0.756550 0.450979 0.440244 0.118 Uiso 1 1 calc R U . . .
C27 C 0.1918(15) 0.1895(14) 0.3753(10) 0.114(4) Uani 1 1 d D U . . .
H27A H 0.203603 0.233348 0.361049 0.137 Uiso 1 1 calc R U . . .
H27B H 0.158073 0.198241 0.399280 0.137 Uiso 1 1 calc R U . . .
C28 C 0.2731(14) 0.2125(15) 0.4353(10) 0.115(4) Uani 1 1 d D U . . .
H28A H 0.237613 0.215123 0.458669 0.138 Uiso 1 1 calc R U . . .
H28B H 0.276870 0.257474 0.420610 0.138 Uiso 1 1 calc R U . . .
C39 C 0.8427(10) 0.6070(11) 0.4155(7) 0.088(3) Uani 1 1 d D U . . .
H39D H 0.835304 0.642217 0.438676 0.133 Uiso 0.545(14) 1 d R U P A 2
H39E H 0.878744 0.620787 0.395046 0.133 Uiso 0.545(14) 1 d R U P A 2
H39F H 0.854544 0.564617 0.430906 0.133 Uiso 0.545(14) 1 d R U P A 2
H39A H 0.862934 0.570757 0.397376 0.133 Uiso 0.455(14) 1 d R U P A 1
H39B H 0.801904 0.590447 0.429736 0.133 Uiso 0.455(14) 1 d R U P A 1
H39C H 0.873524 0.621497 0.439616 0.133 Uiso 0.455(14) 1 d R U P A 1
C44 C 0.5726(11) 0.5792(14) 0.6426(8) 0.093(7) Uani 1 1 d D U . . .
H44A H 0.579813 0.530768 0.647547 0.140 Uiso 1 1 calc R U . . .
H44B H 0.528815 0.591827 0.654062 0.140 Uiso 1 1 calc R U . . .
H44C H 0.606498 0.604967 0.659137 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3324(15) 0.2214(13) 0.3406(10) 0.120(5) Uani 1 1 d D U . . .
H20A H 0.368122 0.213569 0.318436 0.179 Uiso 1 1 calc R U . . .
H20B H 0.348030 0.251691 0.364940 0.179 Uiso 1 1 calc R U . . .
H20C H 0.294725 0.242179 0.324786 0.179 Uiso 1 1 calc R U . . .
C24 C 0.1621(15) 0.1411(14) 0.3376(9) 0.119(5) Uani 1 1 d D U . . .
H24A H 0.195151 0.133174 0.313524 0.179 Uiso 1 1 calc R U . . .
H24B H 0.122855 0.162164 0.323918 0.179 Uiso 1 1 calc R U . . .
H24C H 0.149755 0.098019 0.351733 0.179 Uiso 1 1 calc R U . . .
C43 C 0.5769(11) 0.5945(14) 0.5924(8) 0.096(7) Uani 1 1 d D U . . .
C21 C 0.3103(15) 0.1518(13) 0.3624(10) 0.115(4) Uani 1 1 d D U . . .
H21A H 0.296331 0.120876 0.337454 0.138 Uiso 1 1 calc R U . . .
H21B H 0.348765 0.130985 0.378064 0.138 Uiso 1 1 calc R U . . .
C25 C 0.2418(14) 0.0895(15) 0.4205(10) 0.116(4) Uani 1 1 d D U . . .
H25A H 0.281022 0.079024 0.439516 0.139 Uiso 1 1 calc R U . . .
H25B H 0.239426 0.054976 0.395856 0.139 Uiso 1 1 calc R U . . .
C35 C 0.6856(10) 0.7117(10) 0.4102(7) 0.090(3) Uani 1 1 d D U . . .
H35A H 0.659635 0.738235 0.388265 0.135 Uiso 0.455(14) 1 d R U P A 1
H35B H 0.726035 0.736385 0.418125 0.135 Uiso 0.455(14) 1 d R U P A 1
H35C H 0.659535 0.703965 0.438155 0.135 Uiso 0.455(14) 1 d R U P A 1
H35D H 0.696425 0.723965 0.442025 0.135 Uiso 0.545(14) 1 d R U P A 2
H35E H 0.670105 0.664785 0.409285 0.135 Uiso 0.545(14) 1 d R U P A 2
H35F H 0.650875 0.741655 0.398645 0.135 Uiso 0.545(14) 1 d R U P A 2
C26 C 0.1788(14) 0.0822(16) 0.4514(10) 0.126(6) Uani 1 1 d D U . . .
H26A H 0.147578 0.051069 0.436777 0.188 Uiso 1 1 calc R U . . .
H26B H 0.157903 0.126540 0.455210 0.188 Uiso 1 1 calc R U . . .
H26C H 0.191554 0.064482 0.481621 0.188 Uiso 1 1 calc R U . . .
N10 N 0.5803(15) 0.604(2) 0.5536(9) 0.185(17) Uani 1 1 d . . . . .
C42 C 0.8396(10) 0.5917(10) 0.2910(7) 0.089(3) Uani 1 1 d D U . . .
H42D H 0.861112 0.603067 0.261752 0.134 Uiso 0.545(14) 1 d R U P A 2
H42E H 0.797682 0.568617 0.284792 0.134 Uiso 0.545(14) 1 d R U P A 2
H42F H 0.868482 0.561987 0.308892 0.134 Uiso 0.545(14) 1 d R U P A 2
H42A H 0.829792 0.618597 0.263462 0.134 Uiso 0.455(14) 1 d R U P A 1
H42B H 0.854002 0.546437 0.281722 0.134 Uiso 0.455(14) 1 d R U P A 1
H42C H 0.874782 0.613717 0.308612 0.134 Uiso 0.455(14) 1 d R U P A 1
C38 C 0.7792(12) 0.595(2) 0.3856(11) 0.085(3) Uani 0.545(14) 1 d D U P A 2
H38A H 0.784834 0.551996 0.368159 0.102 Uiso 0.545(14) 1 calc R U P A 2
H38B H 0.740821 0.588866 0.406318 0.102 Uiso 0.545(14) 1 calc R U P A 2
C41 C 0.8259(12) 0.6585(11) 0.3187(9) 0.087(3) Uani 0.545(14) 1 d D U P A 2
H41A H 0.819143 0.696144 0.296721 0.104 Uiso 0.545(14) 1 calc R U P A 2
H41B H 0.865171 0.669379 0.337622 0.104 Uiso 0.545(14) 1 calc R U P A 2
C34 C 0.702(2) 0.6417(13) 0.3873(14) 0.083(3) Uani 0.455(14) 1 d D U P A 1
H34A H 0.662573 0.624372 0.370741 0.100 Uiso 0.455(14) 1 calc R U P A 1
H34B H 0.714383 0.608344 0.411164 0.100 Uiso 0.455(14) 1 calc R U P A 1
C33 C 0.7466(13) 0.723(2) 0.3775(11) 0.087(3) Uani 0.545(14) 1 d D U P A 2
H33A H 0.785266 0.737611 0.395810 0.104 Uiso 0.545(14) 1 calc R U P A 2
H33B H 0.736253 0.758669 0.354858 0.104 Uiso 0.545(14) 1 calc R U P A 2
C37 C 0.826(3) 0.6677(15) 0.3828(12) 0.087(3) Uani 0.455(14) 1 d D U P A 1
H37A H 0.864430 0.677697 0.363136 0.104 Uiso 0.455(14) 1 calc R U P A 1
H37B H 0.816449 0.708360 0.401608 0.104 Uiso 0.455(14) 1 calc R U P A 1
C31 C 0.6861(10) 0.6972(11) 0.2880(7) 0.089(3) Uani 1 1 d D U . . .
H31D H 0.663210 0.678311 0.261248 0.134 Uiso 0.545(14) 1 d R U P A 2
H31E H 0.727620 0.718091 0.278138 0.134 Uiso 0.545(14) 1 d R U P A 2
H31F H 0.658020 0.731341 0.302668 0.134 Uiso 0.545(14) 1 d R U P A 2
H31A H 0.680800 0.731841 0.264248 0.134 Uiso 0.455(14) 1 d R U P A 1
H31B H 0.646430 0.695871 0.307348 0.134 Uiso 0.455(14) 1 d R U P A 1
H31C H 0.692560 0.653021 0.273448 0.134 Uiso 0.455(14) 1 d R U P A 1
C30 C 0.701(2) 0.6384(14) 0.3229(10) 0.083(3) Uani 0.545(14) 1 d D U P A 2
H30A H 0.663426 0.632827 0.344045 0.099 Uiso 0.545(14) 1 calc R U P A 2
H30B H 0.707096 0.595633 0.305684 0.099 Uiso 0.545(14) 1 calc R U P A 2
C40 C 0.7767(13) 0.5864(11) 0.3225(10) 0.083(2) Uani 0.455(14) 1 d D U P A 1
H40A H 0.737634 0.576819 0.303069 0.100 Uiso 0.455(14) 1 calc R U P A 1
H40B H 0.782356 0.548144 0.344071 0.100 Uiso 0.455(14) 1 calc R U P A 1
C32 C 0.7469(14) 0.716(3) 0.3191(12) 0.087(3) Uani 0.455(14) 1 d D U P A 1
H32A H 0.736177 0.755932 0.338399 0.104 Uiso 0.455(14) 1 calc R U P A 1
H32B H 0.785472 0.727657 0.299589 0.104 Uiso 0.455(14) 1 calc R U 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
W1 Fe2 2.778(3) . ?
W1 Fe3 2.768(3) . ?
W1 Fe1 2.781(3) . ?
W1 S2 2.381(4) . ?
W1 S1 2.379(4) . ?
W1 S3 2.371(4) . ?
W1 N3 2.309(13) . ?
W1 N2 2.312(12) . ?
W1 N5 2.300(11) . ?
Fe2 Fe3 2.595(3) . ?
Fe2 Fe1 2.621(3) . ?
Fe2 S2 2.318(5) . ?
Fe2 S1 2.290(4) . ?
Fe2 Cl2 2.277(5) . ?
Fe2 N1 1.954(12) . ?
Fe3 Fe1 2.587(3) . ?
Fe3 S2 2.311(5) . ?
Fe3 S3 2.316(5) . ?
Fe3 Cl3 2.290(5) . ?
Fe3 N1 1.957(11) . ?
Fe1 S1 2.292(5) . ?
Fe1 S3 2.319(5) . ?
Fe1 Cl1 2.278(5) . ?
Fe1 N1 1.956(11) . ?
Si1 N1 1.734(11) . ?
Si1 C19 1.874(19) . ?
Si1 C16 1.866(18) . ?
Si1 C17 1.88(2) . ?
N3 N4 1.354(17) . ?
N3 C12 1.346(12) . ?
N2 N7 1.421(17) . ?
N2 C2 1.316(12) . ?
N5 N6 1.355(16) . ?
N5 C7 1.330(11) . ?
N4 C14 1.351(12) . ?
N4 B1 1.52(2) . ?
N7 B1 1.55(2) . ?
N7 C4 1.298(12) . ?
N6 B1 1.54(2) . ?
N6 C9 1.323(12) . ?
C14 C15 1.5100(11) . ?
C14 C13 1.4700(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.4700(9) . ?
N9 C38 1.53(4) . ?
N9 C41 1.5400(13) . ?
N9 C34 1.62(5) . ?
N9 C33 1.59(4) . ?
N9 C37 1.55(4) . ?
N9 C30 1.50(4) . ?
N9 C40 1.5400(13) . ?
N9 C32 1.56(5) . ?
N8 C27 1.49(3) . ?
N8 C28 1.54(3) . ?
N8 C21 1.52(3) . ?
N8 C25 1.51(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.4700(9) . ?
C3 C4 1.4700(7) . ?
C2 C1 1.5100(8) . ?
C12 C11 1.5100(8) . ?
C6 H6A 0.9602 . ?
C6 H6B 0.9602 . ?
C6 H6C 0.9601 . ?
C6 C7 1.5100(9) . ?
B1 H1 0.9800 . ?
C4 C5 1.5100(11) . ?
C7 C8 1.4700(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.4700(8) . ?
C9 C10 1.5100(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 H29A 0.9601 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
C29 C28 1.545(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C24 1.545(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C39 H39D 0.9599 . ?
C39 H39E 0.9601 . ?
C39 H39F 0.9601 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9597 . ?
C39 H39C 0.9602 . ?
C39 C38 1.5400(13) . ?
C39 C37 1.5400(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.463(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.550(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C43 N10 1.12(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.535(18) . ?
C35 H35A 0.9603 . ?
C35 H35B 0.9597 . ?
C35 H35C 0.9602 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9601 . ?
C35 H35F 0.9601 . ?
C35 C34 1.5401(14) . ?
C35 C33 1.5401(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C42 H42D 0.9599 . ?
C42 H42E 0.9601 . ?
C42 H42F 0.9598 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9598 . ?
C42 C41 1.5400(13) . ?
C42 C40 1.5400(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C31 H31D 0.9599 . ?
C31 H31E 0.9598 . ?
C31 H31F 0.9601 . ?
C31 H31A 0.9598 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9601 . ?
C31 C30 1.5401(13) . ?
C31 C32 1.5401(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
Fe2 W1 Fe1 56.24(7) . . ?
Fe3 W1 Fe2 55.80(8) . . ?
Fe3 W1 Fe1 55.57(7) . . ?
S2 W1 Fe2 52.71(11) . . ?
S2 W1 Fe3 52.67(11) . . ?
S2 W1 Fe1 97.34(12) . . ?
S1 W1 Fe2 52.02(10) . . ?
S1 W1 Fe3 96.02(11) . . ?
S1 W1 Fe1 52.02(10) . . ?
S1 W1 S2 102.52(14) . . ?
S3 W1 Fe2 97.74(12) . . ?
S3 W1 Fe3 52.88(11) . . ?
S3 W1 Fe1 52.77(11) . . ?
S3 W1 S2 102.77(14) . . ?
S3 W1 S1 102.41(14) . . ?
N3 W1 Fe2 98.7(3) . . ?
N3 W1 Fe3 139.8(3) . . ?
N3 W1 Fe1 139.6(3) . . ?
N3 W1 S2 87.4(3) . . ?
N3 W1 S1 87.7(3) . . ?
N3 W1 S3 163.5(3) . . ?
N3 W1 N2 80.3(4) . . ?
N2 W1 Fe2 138.2(3) . . ?
N2 W1 Fe3 139.8(3) . . ?
N2 W1 Fe1 98.0(3) . . ?
N2 W1 S2 164.6(3) . . ?
N2 W1 S1 86.3(3) . . ?
N2 W1 S3 87.4(3) . . ?
N5 W1 Fe2 140.0(3) . . ?
N5 W1 Fe3 100.2(3) . . ?
N5 W1 Fe1 140.2(3) . . ?
N5 W1 S2 87.4(3) . . ?
N5 W1 S1 163.8(3) . . ?
N5 W1 S3 87.6(3) . . ?
N5 W1 N3 79.9(4) . . ?
N5 W1 N2 81.4(4) . . ?
Fe3 Fe2 W1 61.91(7) . . ?
Fe3 Fe2 Fe1 59.47(8) . . ?
Fe1 Fe2 W1 61.94(7) . . ?
S2 Fe2 W1 54.80(11) . . ?
S2 Fe2 Fe3 55.76(13) . . ?
S2 Fe2 Fe1 103.59(13) . . ?
S1 Fe2 W1 54.96(11) . . ?
S1 Fe2 Fe3 103.25(13) . . ?
S1 Fe2 Fe1 55.14(12) . . ?
S1 Fe2 S2 107.34(16) . . ?
Cl2 Fe2 W1 151.77(17) . . ?
Cl2 Fe2 Fe3 138.9(2) . . ?
Cl2 Fe2 Fe1 139.93(19) . . ?
Cl2 Fe2 S2 115.4(2) . . ?
Cl2 Fe2 S1 116.8(2) . . ?
N1 Fe2 W1 97.0(3) . . ?
N1 Fe2 Fe3 48.5(3) . . ?
N1 Fe2 Fe1 47.9(3) . . ?
N1 Fe2 S2 102.8(4) . . ?
N1 Fe2 S1 101.5(3) . . ?
N1 Fe2 Cl2 111.2(3) . . ?
Fe2 Fe3 W1 62.30(7) . . ?
Fe1 Fe3 W1 62.47(7) . . ?
Fe1 Fe3 Fe2 60.75(9) . . ?
S2 Fe3 W1 55.02(11) . . ?
S2 Fe3 Fe2 56.03(12) . . ?
S2 Fe3 Fe1 104.84(14) . . ?
S2 Fe3 S3 106.75(16) . . ?
S3 Fe3 W1 54.73(11) . . ?
S3 Fe3 Fe2 104.54(13) . . ?
S3 Fe3 Fe1 56.13(12) . . ?
Cl3 Fe3 W1 154.04(15) . . ?
Cl3 Fe3 Fe2 137.33(18) . . ?
Cl3 Fe3 Fe1 137.34(18) . . ?
Cl3 Fe3 S2 116.4(2) . . ?
Cl3 Fe3 S3 116.8(2) . . ?
N1 Fe3 W1 97.3(3) . . ?
N1 Fe3 Fe2 48.4(4) . . ?
N1 Fe3 Fe1 48.6(3) . . ?
N1 Fe3 S2 103.0(4) . . ?
N1 Fe3 S3 103.5(3) . . ?
N1 Fe3 Cl3 108.7(4) . . ?
Fe2 Fe1 W1 61.82(7) . . ?
Fe3 Fe1 W1 61.96(7) . . ?
Fe3 Fe1 Fe2 59.78(9) . . ?
S1 Fe1 W1 54.90(11) . . ?
S1 Fe1 Fe2 55.08(12) . . ?
S1 Fe1 Fe3 103.45(13) . . ?
S1 Fe1 S3 106.82(16) . . ?
S3 Fe1 W1 54.50(11) . . ?
S3 Fe1 Fe2 103.66(13) . . ?
S3 Fe1 Fe3 56.01(13) . . ?
Cl1 Fe1 W1 152.21(16) . . ?
Cl1 Fe1 Fe2 141.96(18) . . ?
Cl1 Fe1 Fe3 135.82(18) . . ?
Cl1 Fe1 S1 120.0(2) . . ?
Cl1 Fe1 S3 112.78(19) . . ?
N1 Fe1 W1 96.9(3) . . ?
N1 Fe1 Fe2 47.9(4) . . ?
N1 Fe1 Fe3 48.6(3) . . ?
N1 Fe1 S1 101.4(4) . . ?
N1 Fe1 S3 103.4(4) . . ?
N1 Fe1 Cl1 110.6(4) . . ?
Fe2 S2 W1 72.49(12) . . ?
Fe3 S2 W1 72.31(13) . . ?
Fe3 S2 Fe2 68.21(13) . . ?
Fe2 S1 W1 73.01(12) . . ?
Fe2 S1 Fe1 69.77(14) . . ?
Fe1 S1 W1 73.08(12) . . ?
Fe3 S3 W1 72.39(13) . . ?
Fe3 S3 Fe1 67.86(13) . . ?
Fe1 S3 W1 72.73(13) . . ?
N1 Si1 C19 111.5(8) . . ?
N1 Si1 C16 111.1(8) . . ?
N1 Si1 C17 111.2(7) . . ?
C19 Si1 C17 107.9(10) . . ?
C16 Si1 C19 108.7(9) . . ?
C16 Si1 C17 106.3(9) . . ?
Fe2 N1 Fe3 83.1(4) . . ?
Fe2 N1 Fe1 84.2(4) . . ?
Fe1 N1 Fe3 82.8(4) . . ?
Si1 N1 Fe2 126.6(6) . . ?
Si1 N1 Fe3 133.9(7) . . ?
Si1 N1 Fe1 128.9(7) . . ?
N4 N3 W1 120.9(8) . . ?
C12 N3 W1 131.3(9) . . ?
C12 N3 N4 107.9(11) . . ?
N7 N2 W1 119.8(8) . . ?
C2 N2 W1 133.9(8) . . ?
C2 N2 N7 106.2(10) . . ?
N6 N5 W1 120.0(8) . . ?
C7 N5 W1 131.8(8) . . ?
C7 N5 N6 108.2(9) . . ?
N3 N4 B1 121.3(12) . . ?
C14 N4 N3 112.5(10) . . ?
C14 N4 B1 126.1(11) . . ?
N2 N7 B1 119.6(12) . . ?
C4 N7 N2 110.9(10) . . ?
C4 N7 B1 129.1(12) . . ?
N5 N6 B1 122.3(12) . . ?
C9 N6 N5 111.4(10) . . ?
C9 N6 B1 126.3(11) . . ?
N4 C14 C15 126.8(8) . . ?
N4 C14 C13 107.4(5) . . ?
C13 C14 C15 125.8(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13 129.1 . . ?
C12 C13 C14 101.9(2) . . ?
C12 C13 H13 129.1 . . ?
C38 N9 C41 106(2) . . ?
C38 N9 C33 111(2) . . ?
C41 N9 C33 113.2(14) . . ?
C37 N9 C34 104(2) . . ?
C37 N9 C32 111.1(15) . . ?
C30 N9 C38 111.8(15) . . ?
C30 N9 C41 111(2) . . ?
C30 N9 C33 104(2) . . ?
C40 N9 C34 110.5(13) . . ?
C40 N9 C37 109(2) . . ?
C40 N9 C32 113(2) . . ?
C32 N9 C34 108(2) . . ?
C27 N8 C28 104.0(16) . . ?
C27 N8 C21 111.4(19) . . ?
C27 N8 C25 115(2) . . ?
C21 N8 C28 109(2) . . ?
C25 N8 C28 109.6(18) . . ?
C25 N8 C21 107.9(17) . . ?
C2 C3 H3 130.0 . . ?
C2 C3 C4 100.1(2) . . ?
C4 C3 H3 130.0 . . ?
N2 C2 C3 112.4(6) . . ?
N2 C2 C1 126.5(7) . . ?
C3 C2 C1 121.1(4) . . ?
N3 C12 C13 110.4(7) . . ?
N3 C12 C11 128.2(7) . . ?
C13 C12 C11 121.5(4) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.6 . . ?
C7 C6 H6C 111.6 . . ?
N4 B1 N7 109.9(12) . . ?
N4 B1 N6 109.3(13) . . ?
N4 B1 H1 109.6 . . ?
N7 B1 H1 109.6 . . ?
N6 B1 N7 109.0(12) . . ?
N6 B1 H1 109.6 . . ?
N7 C4 C3 110.3(6) . . ?
N7 C4 C5 125.4(10) . . ?
C3 C4 C5 124.2(8) . . ?
N5 C7 C6 128.8(6) . . ?
N5 C7 C8 110.9(6) . . ?
C8 C7 C6 120.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8 129.9 . . ?
C7 C8 C9 100.1(2) . . ?
C9 C8 H8 129.9 . . ?
N6 C9 C8 109.3(6) . . ?
N6 C9 C10 126.2(8) . . ?
C8 C9 C10 124.5(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 H29C 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N8 C27 H27A 109.3 . . ?
N8 C27 H27B 109.3 . . ?
N8 C27 C24 111(2) . . ?
H27A C27 H27B 108.0 . . ?
C24 C27 H27A 109.3 . . ?
C24 C27 H27B 109.3 . . ?
N8 C28 C29 114(2) . . ?
N8 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.4 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39D 111.5 . . ?
C38 C39 H39E 108.4 . . ?
C38 C39 H39F 108.6 . . ?
C37 C39 H39A 109.0 . . ?
C37 C39 H39B 109.0 . . ?
C37 C39 H39C 110.4 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C43 C44 178(4) . . ?
N8 C21 C20 113(2) . . ?
N8 C21 H21A 108.9 . . ?
N8 C21 H21B 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N8 C25 H25A 108.2 . . ?
N8 C25 H25B 108.2 . . ?
N8 C25 C26 117(2) . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H35A C35 H35B 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.4 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34 C35 H35A 108.0 . . ?
C34 C35 H35B 111.4 . . ?
C34 C35 H35C 109.1 . . ?
C33 C35 H35D 111.1 . . ?
C33 C35 H35E 111.6 . . ?
C33 C35 H35F 105.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42D 109.2 . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.7 . . ?
C40 C42 H42A 110.3 . . ?
C40 C42 H42B 109.9 . . ?
C40 C42 H42C 108.2 . . ?
N9 C38 C39 114(3) . . ?
N9 C38 H38A 108.8 . . ?
N9 C38 H38B 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.6 . . ?
N9 C41 H41A 109.1 . . ?
N9 C41 H41B 109.1 . . ?
C42 C41 N9 112.7(15) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N9 C34 H34A 110.1 . . ?
N9 C34 H34B 110.1 . . ?
C35 C34 N9 108(2) . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N9 C33 H33A 109.7 . . ?
N9 C33 H33B 109.7 . . ?
C35 C33 N9 110(2) . . ?
C35 C33 H33A 109.7 . . ?
C35 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N9 C37 H37A 109.1 . . ?
N9 C37 H37B 109.1 . . ?
C39 C37 N9 113(3) . . ?
C39 C37 H37A 109.1 . . ?
C39 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
H31A C31 H31B 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31D 108.8 . . ?
C30 C31 H31E 109.4 . . ?
C30 C31 H31F 110.2 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 H31C 110.9 . . ?
N9 C30 C31 112(2) . . ?
N9 C30 H30A 109.3 . . ?
N9 C30 H30B 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N9 C40 C42 112.7(15) . . ?
N9 C40 H40A 109.1 . . ?
N9 C40 H40B 109.1 . . ?
C42 C40 H40A 109.1 . . ?
C42 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
N9 C32 H32A 110.1 . . ?
N9 C32 H32B 110.1 . . ?
C31 C32 N9 108(3) . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?

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
W1 N3 N4 C14 177.0(7) . . . . ?
W1 N3 N4 B1 1.3(17) . . . . ?
W1 N3 C12 C13 -176.2(7) . . . . ?
W1 N3 C12 C11 4.1(16) . . . . ?
W1 N2 N7 B1 -0.3(16) . . . . ?
W1 N2 N7 C4 -173.9(7) . . . . ?
W1 N2 C2 C3 173.9(8) . . . . ?
W1 N2 C2 C1 -6.0(17) . . . . ?
W1 N5 N6 B1 3.0(18) . . . . ?
W1 N5 N6 C9 -179.1(12) . . . . ?
W1 N5 C7 C6 0(3) . . . . ?
W1 N5 C7 C8 179.6(12) . . . . ?
N3 N4 C14 C15 -178.8(11) . . . . ?
N3 N4 C14 C13 0.3(12) . . . . ?
N3 N4 B1 N7 60.1(17) . . . . ?
N3 N4 B1 N6 -59.4(17) . . . . ?
N2 N7 B1 N4 -59.9(17) . . . . ?
N2 N7 B1 N6 59.8(17) . . . . ?
N2 N7 C4 C3 -2.3(12) . . . . ?
N2 N7 C4 C5 178.3(12) . . . . ?
N5 N6 B1 N4 57.2(18) . . . . ?
N5 N6 B1 N7 -62.9(18) . . . . ?
N5 N6 C9 C8 -1(2) . . . . ?
N5 N6 C9 C10 178.6(18) . . . . ?
N5 C7 C8 C9 -1(2) . . . . ?
N4 N3 C12 C13 2.0(12) . . . . ?
N4 N3 C12 C11 -177.8(9) . . . . ?
N4 C14 C13 C12 0.9(8) . . . . ?
N7 N2 C2 C3 -2.3(13) . . . . ?
N7 N2 C2 C1 177.9(9) . . . . ?
N6 N5 C7 C6 -179.4(19) . . . . ?
N6 N5 C7 C8 0(2) . . . . ?
C14 N4 B1 N7 -115.0(14) . . . . ?
C14 N4 B1 N6 125.5(13) . . . . ?
C14 C13 C12 N3 -1.8(9) . . . . ?
C14 C13 C12 C11 178.0(6) . . . . ?
C15 C14 C13 C12 180.0(10) . . . . ?
C2 N2 N7 B1 176.5(11) . . . . ?
C2 N2 N7 C4 2.9(14) . . . . ?
C2 C3 C4 N7 0.9(9) . . . . ?
C2 C3 C4 C5 -179.7(11) . . . . ?
C12 N3 N4 C14 -1.4(14) . . . . ?
C12 N3 N4 B1 -177.1(11) . . . . ?
C6 C7 C8 C9 179.0(18) . . . . ?
B1 N4 C14 C15 -3.3(18) . . . . ?
B1 N4 C14 C13 175.7(11) . . . . ?
B1 N7 C4 C3 -175.2(12) . . . . ?
B1 N7 C4 C5 5(2) . . . . ?
B1 N6 C9 C8 176.9(15) . . . . ?
B1 N6 C9 C10 -4(3) . . . . ?
C4 N7 B1 N4 112.4(15) . . . . ?
C4 N7 B1 N6 -127.9(14) . . . . ?
C4 C3 C2 N2 1.0(9) . . . . ?
C4 C3 C2 C1 -179.2(7) . . . . ?
C7 N5 N6 B1 -177.4(15) . . . . ?
C7 N5 N6 C9 0(2) . . . . ?
C7 C8 C9 N6 1(2) . . . . ?
C7 C8 C9 C10 -179(2) . . . . ?
C19 Si1 N1 Fe2 57.9(11) . . . . ?
C19 Si1 N1 Fe3 178.4(10) . . . . ?
C19 Si1 N1 Fe1 -58.0(12) . . . . ?
C16 Si1 N1 Fe2 179.3(9) . . . . ?
C16 Si1 N1 Fe3 -60.2(12) . . . . ?
C16 Si1 N1 Fe1 63.4(11) . . . . ?
C9 N6 B1 N4 -120.3(18) . . . . ?
C9 N6 B1 N7 119.6(18) . . . . ?
C17 Si1 N1 Fe2 -62.6(11) . . . . ?
C17 Si1 N1 Fe3 58.0(12) . . . . ?
C17 Si1 N1 Fe1 -178.5(9) . . . . ?
C27 N8 C28 C29 -174(2) . . . . ?
C27 N8 C21 C20 60(3) . . . . ?
C27 N8 C25 C26 -46(3) . . . . ?
C28 N8 C27 C24 -178(2) . . . . ?
C28 N8 C21 C20 -54(3) . . . . ?
C28 N8 C25 C26 71(3) . . . . ?
C21 N8 C27 C24 65(3) . . . . ?
C21 N8 C28 C29 -55(3) . . . . ?
C21 N8 C25 C26 -171(2) . . . . ?
C25 N8 C27 C24 -58(3) . . . . ?
C25 N8 C28 C29 63(3) . . . . ?
C25 N8 C21 C20 -173(2) . . . . ?
C38 N9 C41 C42 61(3) . . . . ?
C38 N9 C33 C35 -58(3) . . . . ?
C38 N9 C30 C31 180(2) . . . . ?
C41 N9 C38 C39 59(3) . . . . ?
C41 N9 C33 C35 -178(2) . . . . ?
C41 N9 C30 C31 -62(3) . . . . ?
C34 N9 C37 C39 62(3) . . . . ?
C34 N9 C40 C42 -174(3) . . . . ?
C34 N9 C32 C31 -67(3) . . . . ?
C33 N9 C38 C39 -64(3) . . . . ?
C33 N9 C41 C42 -177(2) . . . . ?
C33 N9 C30 C31 60(3) . . . . ?
C37 N9 C34 C35 69(3) . . . . ?
C37 N9 C40 C42 -60(3) . . . . ?
C37 N9 C32 C31 179(3) . . . . ?
C30 N9 C38 C39 -180(3) . . . . ?
C30 N9 C41 C42 -61(3) . . . . ?
C30 N9 C33 C35 62(3) . . . . ?
C40 N9 C34 C35 -173(3) . . . . ?
C40 N9 C37 C39 -56(3) . . . . ?
C40 N9 C32 C31 56(3) . . . . ?
C32 N9 C34 C35 -49(3) . . . . ?
C32 N9 C37 C39 179(3) . . . . ?
C32 N9 C40 C42 64(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.006 0.235 -0.011 79.4 15.3 ?
2 -0.006 0.265 0.489 79.4 18.2 ?
3 0.006 0.735 0.511 79.4 13.8 ?
4 0.006 0.765 0.011 79.4 16.7 ?
5 0.245 0.614 0.001 49.7 24.4 ?
6 0.245 0.886 0.501 49.7 25.1 ?
7 0.255 0.114 0.001 49.7 24.3 ?
8 0.255 0.386 0.501 49.7 23.6 ?
9 0.494 0.265 0.011 79.4 15.4 ?
10 0.494 0.235 0.511 79.4 18.3 ?
11 0.506 0.765 0.489 79.4 13.7 ?
12 0.506 0.735 0.989 79.4 16.6 ?
13 0.745 0.614 0.499 49.7 25.1 ?
14 0.745 0.886 0.999 49.7 24.4 ?
15 0.755 0.114 0.499 49.7 23.6 ?
16 0.755 0.386 0.999 49.7 24.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zhy55_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239193'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 B Fe3 N7 S6 Si W, 2(C8 H20 N)'
_chemical_formula_sum            'C52 H86 B Fe3 N9 S6 Si W'
_chemical_formula_weight         1419.95
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.981(12)
_cell_length_b                   14.821(13)
_cell_length_c                   35.11(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.171(18)
_cell_angle_gamma                90
_cell_volume                     7264(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.027
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.390
_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            'brownish yellow'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49254
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                9944
_reflns_number_total             12544
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.044
_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)+(0.0518P)²+10.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1152
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 C27-C28
 1.4 with sigma of 0.02
 C22-C23
 1.4 with sigma of 0.02
 C23-C24
 1.4 with sigma of 0.02
 C32-C27
 1.4 with sigma of 0.02
 C25-C26
 1.4 with sigma of 0.02
 C31B-C30B
 1.4 with sigma of 0.02
 C22-C21
 1.4 with sigma of 0.02
 C32B-C31B
 1.4 with sigma of 0.02
 C28-C29
 1.4 with sigma of 0.02
 C32B-C27B
 1.4 with sigma of 0.02
 C31-C32
 1.4 with sigma of 0.02
 C29-C30
 1.4 with sigma of 0.02
 C28B-C29B
 1.4 with sigma of 0.02
 C21-C26
 1.4 with sigma of 0.02
 C27B-C28B
 1.4 with sigma of 0.02
 C30-C31
 1.4 with sigma of 0.02
 C30B-C29B
 1.4 with sigma of 0.02
3. Restrained planarity
 C30, C31, C32, C27, C28, C29
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N9 \\sim C33 \\sim C44 \\sim C38 \\sim C39 \\sim C41 \\sim C35 \\sim C34 \\sim
C43 \\sim C37 \\sim C40: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C28B \\sim C27B \\sim C29B \\sim C30B \\sim C31B \\sim C32B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C21: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C16 \\sim C18 \\sim C19 \\sim C17 \\sim C20 \\sim C15: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C27 \\sim C32 \\sim C30 \\sim C31 \\sim C29 \\sim C28: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C36 \\sim C42 \\sim C44 \\sim C38: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Uanis(C42) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=FVAR(1)
 Fixed Sof: S6B(0.35) C27B(0.65) C30B(0.65) H30B(0.65) C28B(0.65) H28B(0.65)
 C31B(0.65) H31B(0.65) C32B(0.65) H32B(0.65) C29B(0.65) H29B(0.65) C27(0.35)
 C31(0.35) H31(0.35) C28(0.35) H28(0.35) C32(0.35) H32(0.35) C29(0.35)
 H29(0.35) C30(0.35) H30(0.35) S6A(0.65)
6.a Riding coordinates:
 C5(H5A,H5B,H5C), C37(H37A,H37B,H37C), C37(H37D,H37E,H37F), C43(H43A,H43B,
 H43C), C43(H43D,H43E,H43F), C34(H34A,H34B,H34C), C34(H34D,H34E,H34F), C40(H40A,
 H40B,H40C), C40(H40D,H40E,H40F)
6.b Ternary CH refined with riding coordinates:
 B00Y(H00Y)
6.c Secondary CH2 refined with riding coordinates:
 C011(H01M,H01N), C012(H01O,H01P), C01C(H01T,H01U), C01D(H01V,H01W), C33(H33A,
 H33B), C44(H44A,H44B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
 C35(H35A,H35B), C42(H42A,H42B), C36(H36A,H36B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C7(H7), C20(H20), C26(H26), C19(H19), C18(H18), C16(H16),
 C22(H22), C17(H17), C30B(H30B), C25(H25), C28B(H28B), C24(H24), C31B(H31B),
 C32B(H32B), C29B(H29B), C23(H23), C31(H31), C28(H28), C32(H32), C29(H29),
 C30(H30)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C),
 C014(H01A,H01B,H01C), C015(H01D,H01E,H01F), C017(H01Q,H01R,H01S), C018(H01G,
 H01H,H01I), C019(H01J,H01K,H01L), C01G(H01X,H01Y,H), C01H(H01Z,HA,HB),
 C01M(H01,HC,HD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.06144(2) 0.54986(2) 0.34446(2) 0.03382(8) Uani 1 1 d . . . . .
Fe1 Fe 0.22666(5) 0.64107(6) 0.32419(2) 0.0409(2) Uani 1 1 d . . . . .
Fe3 Fe 0.14163(5) 0.69322(6) 0.38451(2) 0.0401(2) Uani 1 1 d . . . . .
Fe2 Fe 0.23554(5) 0.54406(6) 0.38560(2) 0.0433(2) Uani 1 1 d . . . . .
S3 S 0.07630(9) 0.70171(10) 0.32370(4) 0.0384(3) Uani 1 1 d . . . . .
S1 S 0.20703(10) 0.48751(11) 0.32573(4) 0.0428(3) Uani 1 1 d . . . . .
S2 S 0.08764(10) 0.56136(11) 0.41091(4) 0.0439(3) Uani 1 1 d . . . . .
S4 S 0.31753(12) 0.68953(12) 0.27561(5) 0.0581(4) Uani 1 1 d . . . . .
Si1 Si 0.37738(12) 0.73036(14) 0.38711(5) 0.0576(5) Uani 1 1 d . . . . .
S5 S 0.34335(16) 0.47492(17) 0.42860(6) 0.0897(7) Uani 1 1 d . . . . .
S6B S 0.1201(9) 0.7865(9) 0.4353(4) 0.061(3) Uani 0.35 1 d . . P A 2
N4 N -0.0020(3) 0.5165(3) 0.28456(12) 0.0386(10) Uani 1 1 d . . . . .
N2 N -0.0968(3) 0.5797(3) 0.35364(13) 0.0364(10) Uani 1 1 d . . . . .
N5 N -0.0888(3) 0.4710(3) 0.28082(13) 0.0401(11) Uani 1 1 d . . . . .
N7 N -0.0760(3) 0.3760(3) 0.33949(13) 0.0434(11) Uani 1 1 d . . . . .
N1 N 0.2756(3) 0.6680(3) 0.37469(13) 0.0472(12) Uani 1 1 d . . . . .
N3 N -0.1660(3) 0.5206(3) 0.33957(12) 0.0378(10) Uani 1 1 d . . . . .
N6 N 0.0121(3) 0.4029(3) 0.35479(13) 0.0442(11) Uani 1 1 d . . . . .
N8 N 0.7708(4) 0.7506(4) 0.24826(15) 0.0547(14) Uani 1 1 d . . . . .
C8 C -0.0927(4) 0.2872(4) 0.34878(17) 0.0472(15) Uani 1 1 d . . . . .
C3 C -0.0428(4) 0.4941(5) 0.22296(17) 0.0526(16) Uani 1 1 d . . . . .
H3 H -0.040943 0.495146 0.196523 0.063 Uiso 1 1 calc R U . . .
C13 C -0.2540(4) 0.5478(4) 0.34991(17) 0.0455(14) Uani 1 1 d . . . . .
C11 C -0.1442(4) 0.6431(4) 0.37254(16) 0.0440(14) Uani 1 1 d . . . . .
C2 C 0.0255(4) 0.5294(4) 0.24886(16) 0.0438(14) Uani 1 1 d . . . . .
C1 C 0.1154(5) 0.5761(5) 0.23919(17) 0.0571(17) Uani 1 1 d . . . . .
H1A H 0.116925 0.635407 0.250215 0.086 Uiso 1 1 calc R U . . .
H1B H 0.117545 0.580828 0.211983 0.086 Uiso 1 1 calc R U . . .
H1C H 0.169682 0.542181 0.249155 0.086 Uiso 1 1 calc R U . . .
C4 C -0.1131(5) 0.4577(4) 0.24347(18) 0.0528(16) Uani 1 1 d . . . . .
C12 C -0.2419(4) 0.6244(4) 0.37089(18) 0.0491(15) Uani 1 1 d . . . . .
H12 H -0.289452 0.657666 0.381964 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0980(4) 0.7227(5) 0.39252(19) 0.0590(17) Uani 1 1 d . . . . .
H10A H -0.055736 0.701970 0.413188 0.088 Uiso 1 1 calc R U . . .
H10B H -0.146513 0.760601 0.402336 0.088 Uiso 1 1 calc R U . . .
H10C H -0.062034 0.756353 0.374835 0.088 Uiso 1 1 calc R U . . .
C7 C -0.0142(5) 0.2601(4) 0.37067(19) 0.0567(17) Uani 1 1 d . . . . .
H7 H -0.004548 0.203471 0.381628 0.068 Uiso 1 1 calc R U . . .
C6 C 0.0478(4) 0.3319(4) 0.37353(17) 0.0507(15) Uani 1 1 d . . . . .
C5 C 0.1437(5) 0.3309(5) 0.3950(2) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.141831 0.371088 0.416409 0.107 Uiso 1 1 d R U . . .
H5B H 0.192271 0.350498 0.378609 0.107 Uiso 1 1 d R U . . .
H5C H 0.158161 0.270918 0.403979 0.107 Uiso 1 1 d R U . . .
C9 C -0.1828(5) 0.2386(5) 0.3361(2) 0.0646(19) Uani 1 1 d . . . . .
H9A H -0.236777 0.268968 0.346030 0.097 Uiso 1 1 calc R U . . .
H9B H -0.180060 0.177776 0.345479 0.097 Uiso 1 1 calc R U . . .
H9C H -0.189335 0.238046 0.308768 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3970(5) 0.3800(5) 0.4094(2) 0.0715(19) Uani 1 1 d D U . . .
B00Y B -0.1406(5) 0.4394(5) 0.31535(19) 0.0431(15) Uani 1 1 d . . . . .
H00Y H -0.199366 0.407531 0.306826 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3815(4) 0.6010(5) 0.25581(19) 0.0595(16) Uani 1 1 d . U . . .
C14 C -0.3433(4) 0.4963(5) 0.3388(2) 0.069(2) Uani 1 1 d . . . . .
H14A H -0.345629 0.484388 0.311849 0.104 Uiso 1 1 calc R U . . .
H14B H -0.398289 0.531177 0.344823 0.104 Uiso 1 1 calc R U . . .
H14C H -0.343283 0.440227 0.352463 0.104 Uiso 1 1 calc R U . . .
C011 C 0.8736(5) 0.7201(5) 0.2517(2) 0.069(2) Uani 1 1 d . . . . .
H01M H 0.894387 0.718446 0.278540 0.083 Uiso 1 1 calc R U . . .
H01N H 0.877144 0.659013 0.241950 0.083 Uiso 1 1 calc R U . . .
C012 C 0.7622(6) 0.8454(5) 0.2648(2) 0.077(2) Uani 1 1 d . . . . .
H01O H 0.798063 0.886719 0.249560 0.093 Uiso 1 1 calc R U . . .
H01P H 0.695463 0.863577 0.262370 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4188(4) 0.5272(5) 0.2766(2) 0.0635(17) Uani 1 1 d . U . . .
H20 H 0.406053 0.522095 0.302217 0.076 Uiso 1 1 calc R U . . .
C014 C 0.3705(6) 0.8449(6) 0.3652(2) 0.091(3) Uani 1 1 d . . . . .
H01A H 0.366211 0.839436 0.337904 0.136 Uiso 1 1 calc R U . . .
H01B H 0.426849 0.878646 0.372979 0.136 Uiso 1 1 calc R U . . .
H01C H 0.314828 0.875737 0.373398 0.136 Uiso 1 1 calc R U . . .
C015 C 0.4853(5) 0.6689(8) 0.3700(3) 0.104(3) Uani 1 1 d . . . . .
H01D H 0.496443 0.615272 0.384938 0.156 Uiso 1 1 calc R U . . .
H01E H 0.540490 0.707392 0.372689 0.156 Uiso 1 1 calc R U . . .
H01F H 0.473897 0.652716 0.343656 0.156 Uiso 1 1 calc R U . . .
C26 C 0.4311(6) 0.3759(6) 0.3737(2) 0.087(2) Uani 1 1 d D U . . .
H26 H 0.422514 0.425706 0.357709 0.104 Uiso 1 1 calc R U . . .
C017 C 0.9411(5) 0.7779(6) 0.2312(2) 0.084(2) Uani 1 1 d . . . . .
H01Q H 0.925693 0.774544 0.204272 0.126 Uiso 1 1 calc R U . . .
H01R H 1.005472 0.757159 0.236584 0.126 Uiso 1 1 calc R U . . .
H01S H 0.935574 0.839240 0.239595 0.126 Uiso 1 1 calc R U . . .
C018 C -0.2015(5) 0.4090(6) 0.2292(2) 0.072(2) Uani 1 1 d . . . . .
H01G H -0.200734 0.348789 0.239269 0.108 Uiso 1 1 calc R U . . .
H01H H -0.203666 0.406644 0.201844 0.108 Uiso 1 1 calc R U . . .
H01I H -0.256896 0.440369 0.237318 0.108 Uiso 1 1 calc R U . . .
C019 C 0.3944(5) 0.7404(6) 0.4401(2) 0.084(2) Uani 1 1 d . . . . .
H01J H 0.340050 0.770431 0.449854 0.126 Uiso 1 1 calc R U . . .
H01K H 0.451305 0.774554 0.446490 0.126 Uiso 1 1 calc R U . . .
H01L H 0.400431 0.681249 0.451126 0.126 Uiso 1 1 calc R U . . .
C19 C 0.4735(5) 0.4623(6) 0.2605(3) 0.083(2) Uani 1 1 d . U . . .
H19 H 0.497912 0.414928 0.275449 0.100 Uiso 1 1 calc R U . . .
C01C C 0.7150(6) 0.6832(6) 0.2703(3) 0.090(3) Uani 1 1 d . . . . .
H01T H 0.743859 0.678644 0.296031 0.108 Uiso 1 1 calc R U . . .
H01U H 0.719631 0.624472 0.258412 0.108 Uiso 1 1 calc R U . . .
C01D C 0.7335(6) 0.7577(6) 0.2075(2) 0.089(3) Uani 1 1 d . . . . .
H01V H 0.770356 0.802773 0.194682 0.107 Uiso 1 1 calc R U . . .
H01W H 0.667423 0.777713 0.206805 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4927(7) 0.4659(8) 0.2230(3) 0.102(3) Uani 1 1 d . U . . .
H18 H 0.530171 0.421723 0.212377 0.122 Uiso 1 1 calc R U . . .
C16 C 0.4008(6) 0.6024(8) 0.2179(2) 0.095(2) Uani 1 1 d . U . . .
H16 H 0.376482 0.649282 0.202656 0.114 Uiso 1 1 calc R U . . .
C01G C 0.7968(8) 0.8546(7) 0.3053(3) 0.112(3) Uani 1 1 d . . . . .
H01X H 0.864191 0.841798 0.307739 0.167 Uiso 1 1 calc R U . . .
H01Y H 0.763074 0.812869 0.320615 0.167 Uiso 1 1 calc R U . . .
H H 0.785586 0.915043 0.313811 0.167 Uiso 1 1 calc R U . . .
C01H C 0.7392(9) 0.6672(8) 0.1859(3) 0.134(4) Uani 1 1 d . . . . .
H01Z H 0.713653 0.674837 0.160160 0.201 Uiso 1 1 calc R U . . .
HA H 0.702540 0.622306 0.198416 0.201 Uiso 1 1 calc R U . . .
HB H 0.804747 0.648092 0.185710 0.201 Uiso 1 1 calc R U . . .
C22 C 0.4106(7) 0.3035(7) 0.4315(3) 0.116(3) Uani 1 1 d D U . . .
H22 H 0.389560 0.302010 0.456134 0.139 Uiso 1 1 calc R U . . .
C27B C 0.0506(8) 0.8925(7) 0.4200(3) 0.061(2) Uani 0.65 1 d D U P A 1
C17 C 0.4564(8) 0.5350(9) 0.2014(3) 0.115(3) Uani 1 1 d . U . . .
H17 H 0.468172 0.537955 0.175589 0.138 Uiso 1 1 calc R U . . .
C30B C -0.0972(10) 1.0199(9) 0.4101(4) 0.093(3) Uani 0.65 1 d D U P A 1
H30B H -0.147767 1.060347 0.406583 0.112 Uiso 0.65 1 calc R U P A 1
C01M C 0.6078(7) 0.7080(9) 0.2726(4) 0.151(5) Uani 1 1 d . . . . .
H01 H 0.578973 0.714113 0.247268 0.227 Uiso 1 1 calc R U . . .
HC H 0.602412 0.764058 0.286024 0.227 Uiso 1 1 calc R U . . .
HD H 0.575704 0.661324 0.285866 0.227 Uiso 1 1 calc R U . . .
C25 C 0.4778(7) 0.3013(8) 0.3603(3) 0.109(3) Uani 1 1 d D U . . .
H25 H 0.500156 0.302042 0.335809 0.130 Uiso 1 1 calc R U . . .
C28B C 0.0228(8) 0.9284(7) 0.3845(3) 0.072(3) Uani 0.65 1 d D U P A 1
H28B H 0.053777 0.909097 0.363164 0.086 Uiso 0.65 1 calc R U P A 1
C24 C 0.4907(9) 0.2305(9) 0.3814(4) 0.134(3) Uani 1 1 d D U . . .
H24 H 0.523640 0.181311 0.372161 0.161 Uiso 1 1 calc R U . . .
C31B C -0.0717(10) 0.9896(10) 0.4452(4) 0.095(3) Uani 0.65 1 d D U P A 1
H31B H -0.101423 1.012507 0.466157 0.114 Uiso 0.65 1 calc R U P A 1
C32B C 0.0010(9) 0.9221(9) 0.4506(3) 0.083(3) Uani 0.65 1 d D U P A 1
H32B H 0.014854 0.898140 0.474754 0.100 Uiso 0.65 1 calc R U P A 1
C29B C -0.0491(9) 0.9916(9) 0.3798(4) 0.087(3) Uani 0.65 1 d D U P A 1
H29B H -0.064844 1.014986 0.355720 0.104 Uiso 0.65 1 calc R U P A 1
C23 C 0.4571(9) 0.2269(8) 0.4164(4) 0.137(3) Uani 1 1 d D U . . .
H23 H 0.464120 0.174477 0.430882 0.164 Uiso 1 1 calc R U . . .
C27 C 0.1624(17) 0.8965(17) 0.4233(6) 0.084(5) Uani 0.35 1 d D U P A 2
C31 C 0.2534(18) 1.0407(15) 0.4453(7) 0.110(5) Uani 0.35 1 d D U P A 2
H31 H 0.289085 1.073594 0.463651 0.132 Uiso 0.35 1 calc R U P A 2
C28 C 0.1404(19) 0.9314(15) 0.3878(6) 0.094(5) Uani 0.35 1 d D U P A 2
H28 H 0.106557 0.897544 0.369281 0.113 Uiso 0.35 1 calc R U P A 2
C32 C 0.2167(17) 0.9521(15) 0.4485(7) 0.101(5) Uani 0.35 1 d D U P A 2
H32 H 0.231730 0.925369 0.472046 0.121 Uiso 0.35 1 calc R U P A 2
C29 C 0.170(2) 1.0205(15) 0.3801(8) 0.108(5) Uani 0.35 1 d D U P A 2
H29 H 0.155300 1.047638 0.356647 0.130 Uiso 0.35 1 calc R U P A 2
C30 C 0.2244(19) 1.0669(18) 0.4093(7) 0.111(5) Uani 0.35 1 d D U P A 2
H30 H 0.243178 1.124787 0.402758 0.134 Uiso 0.35 1 calc R U P A 2
S6A S 0.1437(5) 0.8141(5) 0.4272(2) 0.0669(15) Uani 0.65 1 d . . P A 1
N9 N 0.2112(6) 0.6080(8) 0.5366(2) 0.122(2) Uani 1 1 d . U . . .
C37 C 0.3726(10) 0.5327(11) 0.5468(4) 0.159(4) Uani 1 1 d . U . . .
H37A H 0.419450 0.503353 0.532067 0.239 Uiso 0.699(10) 1 d R U P B 1
H37B H 0.340010 0.488453 0.561247 0.239 Uiso 0.699(10) 1 d R U P B 1
H37C H 0.403830 0.575453 0.563807 0.239 Uiso 0.699(10) 1 d R U P B 1
H37D H 0.403190 0.586793 0.538617 0.239 Uiso 0.301(10) 1 d R U P B 2
H37E H 0.356320 0.495423 0.524997 0.239 Uiso 0.301(10) 1 d R U P B 2
H37F H 0.415430 0.500443 0.564207 0.239 Uiso 0.301(10) 1 d R U P B 2
C33 C 0.1585(12) 0.5422(14) 0.5561(4) 0.124(4) Uani 0.699(10) 1 d . U P B 1
H33A H 0.096627 0.566121 0.562326 0.149 Uiso 0.699(10) 1 calc R U P B 1
H33B H 0.193121 0.524130 0.579595 0.149 Uiso 0.699(10) 1 calc R U P B 1
C44 C 0.1480(13) 0.6543(15) 0.5061(4) 0.143(4) Uani 0.699(10) 1 d . U P B 1
H44A H 0.135720 0.613611 0.484779 0.171 Uiso 0.699(10) 1 calc R U P B 1
H44B H 0.180469 0.707196 0.496922 0.171 Uiso 0.699(10) 1 calc R U P B 1
C38 C 0.2961(12) 0.5873(16) 0.5179(5) 0.138(3) Uani 0.699(10) 1 d . U P B 1
H38A H 0.325235 0.642635 0.509410 0.166 Uiso 0.699(10) 1 calc R U P B 1
H38B H 0.280065 0.550490 0.495562 0.166 Uiso 0.699(10) 1 calc R U P B 1
C39 C 0.2281(14) 0.6773(15) 0.5692(5) 0.147(4) Uani 0.699(10) 1 d . U P B 1
H39A H 0.167877 0.691792 0.580224 0.176 Uiso 0.699(10) 1 calc R U P B 1
H39B H 0.271159 0.652324 0.589090 0.176 Uiso 0.699(10) 1 calc R U P B 1
C43 C 0.0488(10) 0.6837(12) 0.5230(4) 0.173(4) Uani 1 1 d . U . . .
H43A H 0.005714 0.706174 0.502964 0.260 Uiso 0.699(10) 1 d R U P B 1
H43B H 0.060624 0.729864 0.541814 0.260 Uiso 0.699(10) 1 d R U P B 1
H43C H 0.020804 0.632104 0.534604 0.260 Uiso 0.699(10) 1 d R U P B 1
H43D H -0.006096 0.707834 0.534664 0.260 Uiso 0.301(10) 1 d R U P B 2
H43E H 0.028134 0.645124 0.502144 0.260 Uiso 0.301(10) 1 d R U P B 2
H43F H 0.086504 0.732204 0.513634 0.260 Uiso 0.301(10) 1 d R U P B 2
C34 C 0.1443(11) 0.4525(11) 0.5257(4) 0.179(5) Uani 1 1 d . U . . .
H34A H 0.099404 0.469237 0.505278 0.269 Uiso 0.699(10) 1 d R U P B 1
H34B H 0.120444 0.401137 0.538879 0.269 Uiso 0.699(10) 1 d R U P B 1
H34C H 0.204684 0.437637 0.515549 0.269 Uiso 0.699(10) 1 d R U P B 1
H34D H 0.177874 0.397387 0.521168 0.269 Uiso 0.301(10) 1 d R U P B 2
H34E H 0.078864 0.446867 0.516288 0.269 Uiso 0.301(10) 1 d R U P B 2
H34F H 0.146514 0.464577 0.552638 0.269 Uiso 0.301(10) 1 d R U P B 2
C40 C 0.2715(11) 0.7620(12) 0.5529(4) 0.176(4) Uani 1 1 d . U . . .
H40A H 0.225105 0.791217 0.535901 0.264 Uiso 0.699(10) 1 d R U P B 1
H40B H 0.326545 0.745897 0.539151 0.264 Uiso 0.699(10) 1 d R U P B 1
H40C H 0.290585 0.802297 0.573322 0.264 Uiso 0.699(10) 1 d R U P B 1
H40D H 0.278425 0.822697 0.543882 0.264 Uiso 0.301(10) 1 d R U P B 2
H40E H 0.329035 0.744177 0.567152 0.264 Uiso 0.301(10) 1 d R U P B 2
H40F H 0.218325 0.758877 0.568962 0.264 Uiso 0.301(10) 1 d R U P B 2
C41 C 0.252(3) 0.688(4) 0.5177(11) 0.144(4) Uani 0.301(10) 1 d . U P B 2
H41A H 0.206614 0.711886 0.498264 0.173 Uiso 0.301(10) 1 calc R U P B 2
H41B H 0.310871 0.672689 0.506028 0.173 Uiso 0.301(10) 1 calc R U P B 2
C35 C 0.197(3) 0.536(3) 0.5028(11) 0.145(4) Uani 0.301(10) 1 d . U P B 2
H35A H 0.257413 0.517798 0.493191 0.174 Uiso 0.301(10) 1 calc R U P B 2
H35B H 0.155525 0.559755 0.481945 0.174 Uiso 0.301(10) 1 calc R U P B 2
C42 C 0.111(3) 0.624(3) 0.5544(12) 0.136(15) Uani 0.301(10) 1 d . U P B 2
H42A H 0.119203 0.657075 0.578280 0.163 Uiso 0.301(10) 1 calc R U P B 2
H42B H 0.079443 0.567555 0.558984 0.163 Uiso 0.301(10) 1 calc R U P B 2
C36 C 0.286(3) 0.557(3) 0.5666(11) 0.126(13) Uani 0.301(10) 1 d . U P B 2
H36A H 0.302998 0.597195 0.587872 0.151 Uiso 0.301(10) 1 calc R U P B 2
H36B H 0.256472 0.503710 0.576519 0.151 Uiso 0.301(10) 1 calc R U 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
W1 Fe1 2.8022(19) . ?
W1 Fe3 2.7521(18) . ?
W1 Fe2 2.762(2) . ?
W1 S3 2.378(2) . ?
W1 S1 2.362(2) . ?
W1 S2 2.347(3) . ?
W1 N4 2.291(4) . ?
W1 N2 2.296(5) . ?
W1 N6 2.320(5) . ?
Fe1 Fe3 2.603(2) . ?
Fe1 Fe2 2.589(2) . ?
Fe1 S3 2.286(2) . ?
Fe1 S1 2.293(3) . ?
Fe1 S4 2.298(2) . ?
Fe1 N1 1.907(5) . ?
Fe3 Fe2 2.570(2) . ?
Fe3 S3 2.279(2) . ?
Fe3 S2 2.308(2) . ?
Fe3 S6B 2.288(14) . ?
Fe3 N1 1.959(5) . ?
Fe3 S6A 2.336(7) . ?
Fe2 S1 2.278(2) . ?
Fe2 S2 2.310(2) . ?
Fe2 S5 2.313(2) . ?
Fe2 N1 1.964(5) . ?
S4 C15 1.753(7) . ?
Si1 N1 1.732(5) . ?
Si1 C014 1.865(9) . ?
Si1 C015 1.889(8) . ?
Si1 C019 1.868(8) . ?
S5 C21 1.747(8) . ?
S6B C27 1.79(2) . ?
N4 N5 1.389(6) . ?
N4 C2 1.345(7) . ?
N2 N3 1.376(6) . ?
N2 C11 1.347(7) . ?
N5 C4 1.351(7) . ?
N5 B00Y 1.520(8) . ?
N7 N6 1.375(6) . ?
N7 C8 1.379(7) . ?
N7 B00Y 1.528(8) . ?
N3 C13 1.363(7) . ?
N3 B00Y 1.527(8) . ?
N6 C6 1.324(7) . ?
N8 C011 1.506(8) . ?
N8 C012 1.527(10) . ?
N8 C01C 1.508(9) . ?
N8 C01D 1.498(9) . ?
C8 C7 1.364(9) . ?
C8 C9 1.497(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(8) . ?
C3 C4 1.363(9) . ?
C13 C12 1.358(8) . ?
C13 C14 1.497(9) . ?
C11 C12 1.393(8) . ?
C11 C10 1.499(9) . ?
C2 C1 1.491(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 C018 1.493(9) . ?
C12 H12 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.372(9) . ?
C6 C5 1.502(9) . ?
C5 H5A 0.9596 . ?
C5 H5B 0.9601 . ?
C5 H5C 0.9604 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 C26 1.369(10) . ?
C21 C22 1.380(10) . ?
B00Y H00Y 0.9800 . ?
C15 C20 1.399(10) . ?
C15 C16 1.373(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C011 H01M 0.9700 . ?
C011 H01N 0.9700 . ?
C011 C017 1.489(10) . ?
C012 H01O 0.9700 . ?
C012 H01P 0.9700 . ?
C012 C01G 1.485(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.372(10) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(11) . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 H01J 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.357(13) . ?
C01C H01T 0.9700 . ?
C01C H01U 0.9700 . ?
C01C C01M 1.549(13) . ?
C01D H01V 0.9700 . ?
C01D H01W 0.9700 . ?
C01D C01H 1.546(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.358(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(13) . ?
C01G H01X 0.9600 . ?
C01G H01Y 0.9600 . ?
C01G H 0.9600 . ?
C01H H01Z 0.9600 . ?
C01H HA 0.9600 . ?
C01H HB 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.424(12) . ?
C27B C28B 1.393(12) . ?
C27B C32B 1.381(12) . ?
C27B S6A 1.752(13) . ?
C17 H17 0.9300 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.340(13) . ?
C30B C29B 1.356(13) . ?
C01M H01 0.9600 . ?
C01M HC 0.9600 . ?
C01M HD 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.292(15) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.377(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.343(13) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.430(13) . ?
C32B H32B 0.9300 . ?
C29B H29B 0.9300 . ?
C23 H23 0.9300 . ?
C27 C28 1.367(17) . ?
C27 C32 1.402(18) . ?
C31 H31 0.9300 . ?
C31 C32 1.417(18) . ?
C31 C30 1.364(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.417(18) . ?
C32 H32 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.416(18) . ?
C30 H30 0.9300 . ?
N9 C33 1.421(17) . ?
N9 C44 1.516(18) . ?
N9 C38 1.422(18) . ?
N9 C39 1.55(2) . ?
N9 C41 1.49(5) . ?
N9 C35 1.60(4) . ?
N9 C42 1.58(4) . ?
N9 C36 1.62(4) . ?
C37 H37A 0.9604 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9600 . ?
C37 H37D 0.9599 . ?
C37 H37E 0.9601 . ?
C37 H37F 0.9601 . ?
C37 C38 1.65(2) . ?
C37 C36 1.48(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.71(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.60(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.52(2) . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9601 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9599 . ?
C43 H43E 0.9598 . ?
C43 H43F 0.9602 . ?
C43 C42 1.62(5) . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9602 . ?
C34 H34C 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9599 . ?
C34 H34F 0.9604 . ?
C34 C35 1.67(4) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9601 . ?
C40 H40D 0.9602 . ?
C40 H40E 0.9603 . ?
C40 H40F 0.9597 . ?
C40 C41 1.66(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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
Fe3 W1 Fe1 55.88(4) . . ?
Fe3 W1 Fe2 55.57(4) . . ?
Fe2 W1 Fe1 55.45(5) . . ?
S3 W1 Fe1 51.57(4) . . ?
S3 W1 Fe3 52.12(6) . . ?
S3 W1 Fe2 95.76(4) . . ?
S1 W1 Fe1 51.88(7) . . ?
S1 W1 Fe3 96.39(6) . . ?
S1 W1 Fe2 52.07(6) . . ?
S1 W1 S3 101.17(6) . . ?
S2 W1 Fe1 97.58(5) . . ?
S2 W1 Fe3 53.09(5) . . ?
S2 W1 Fe2 53.00(5) . . ?
S2 W1 S3 102.97(6) . . ?
S2 W1 S1 102.46(6) . . ?
N4 W1 Fe1 98.83(12) . . ?
N4 W1 Fe3 139.61(12) . . ?
N4 W1 Fe2 139.33(11) . . ?
N4 W1 S3 87.63(13) . . ?
N4 W1 S1 87.46(12) . . ?
N4 W1 S2 163.58(12) . . ?
N4 W1 N2 80.98(16) . . ?
N4 W1 N6 80.65(17) . . ?
N2 W1 Fe1 139.20(12) . . ?
N2 W1 Fe3 98.52(12) . . ?
N2 W1 Fe2 139.52(12) . . ?
N2 W1 S3 87.82(12) . . ?
N2 W1 S1 165.08(12) . . ?
N2 W1 S2 86.86(12) . . ?
N2 W1 N6 82.05(16) . . ?
N6 W1 Fe1 138.52(11) . . ?
N6 W1 Fe3 139.60(12) . . ?
N6 W1 Fe2 98.63(11) . . ?
N6 W1 S3 165.55(12) . . ?
N6 W1 S1 86.81(13) . . ?
N6 W1 S2 86.81(12) . . ?
Fe3 Fe1 W1 61.08(4) . . ?
Fe2 Fe1 W1 61.49(4) . . ?
Fe2 Fe1 Fe3 59.35(6) . . ?
S3 Fe1 W1 54.60(7) . . ?
S3 Fe1 Fe3 55.11(5) . . ?
S3 Fe1 Fe2 103.08(5) . . ?
S3 Fe1 S1 106.21(7) . . ?
S3 Fe1 S4 114.69(8) . . ?
S1 Fe1 W1 54.12(4) . . ?
S1 Fe1 Fe3 102.41(5) . . ?
S1 Fe1 Fe2 55.21(5) . . ?
S1 Fe1 S4 113.55(7) . . ?
S4 Fe1 W1 146.81(6) . . ?
S4 Fe1 Fe3 143.84(7) . . ?
S4 Fe1 Fe2 142.09(7) . . ?
N1 Fe1 W1 97.06(15) . . ?
N1 Fe1 Fe3 48.53(14) . . ?
N1 Fe1 Fe2 48.98(16) . . ?
N1 Fe1 S3 101.95(15) . . ?
N1 Fe1 S1 102.88(16) . . ?
N1 Fe1 S4 116.12(16) . . ?
Fe1 Fe3 W1 63.03(5) . . ?
Fe2 Fe3 W1 62.41(6) . . ?
Fe2 Fe3 Fe1 60.05(4) . . ?
S3 Fe3 W1 55.46(5) . . ?
S3 Fe3 Fe1 55.35(7) . . ?
S3 Fe3 Fe2 103.85(5) . . ?
S3 Fe3 S2 107.45(7) . . ?
S3 Fe3 S6B 129.3(4) . . ?
S3 Fe3 S6A 123.31(19) . . ?
S2 Fe3 W1 54.43(7) . . ?
S2 Fe3 Fe1 104.45(7) . . ?
S2 Fe3 Fe2 56.21(7) . . ?
S2 Fe3 S6A 112.62(16) . . ?
S6B Fe3 W1 142.8(2) . . ?
S6B Fe3 Fe1 154.0(2) . . ?
S6B Fe3 Fe2 126.7(4) . . ?
S6B Fe3 S2 98.0(3) . . ?
N1 Fe3 W1 97.42(15) . . ?
N1 Fe3 Fe1 46.85(14) . . ?
N1 Fe3 Fe2 49.15(15) . . ?
N1 Fe3 S3 100.56(15) . . ?
N1 Fe3 S2 104.25(16) . . ?
N1 Fe3 S6B 114.9(3) . . ?
N1 Fe3 S6A 106.3(2) . . ?
S6A Fe3 W1 155.57(15) . . ?
S6A Fe3 Fe1 139.49(14) . . ?
S6A Fe3 Fe2 131.46(19) . . ?
Fe1 Fe2 W1 63.06(4) . . ?
Fe3 Fe2 W1 62.02(4) . . ?
Fe3 Fe2 Fe1 60.60(5) . . ?
S1 Fe2 W1 54.88(5) . . ?
S1 Fe2 Fe1 55.79(8) . . ?
S1 Fe2 Fe3 103.86(6) . . ?
S1 Fe2 S2 106.33(7) . . ?
S1 Fe2 S5 120.93(9) . . ?
S2 Fe2 W1 54.26(7) . . ?
S2 Fe2 Fe1 104.84(6) . . ?
S2 Fe2 Fe3 56.14(5) . . ?
S2 Fe2 S5 111.29(10) . . ?
S5 Fe2 W1 151.49(8) . . ?
S5 Fe2 Fe1 142.11(8) . . ?
S5 Fe2 Fe3 134.80(7) . . ?
N1 Fe2 W1 96.97(14) . . ?
N1 Fe2 Fe1 47.10(14) . . ?
N1 Fe2 Fe3 48.98(14) . . ?
N1 Fe2 S1 101.62(15) . . ?
N1 Fe2 S2 104.01(14) . . ?
N1 Fe2 S5 111.04(16) . . ?
Fe1 S3 W1 73.83(6) . . ?
Fe3 S3 W1 72.42(5) . . ?
Fe3 S3 Fe1 69.54(5) . . ?
Fe1 S1 W1 74.00(6) . . ?
Fe2 S1 W1 73.05(6) . . ?
Fe2 S1 Fe1 68.99(6) . . ?
Fe3 S2 W1 72.48(6) . . ?
Fe3 S2 Fe2 67.65(6) . . ?
Fe2 S2 W1 72.75(6) . . ?
C15 S4 Fe1 112.1(3) . . ?
N1 Si1 C014 111.0(3) . . ?
N1 Si1 C015 108.8(3) . . ?
N1 Si1 C019 110.5(3) . . ?
C014 Si1 C015 109.4(5) . . ?
C014 Si1 C019 109.8(4) . . ?
C019 Si1 C015 107.2(4) . . ?
C21 S5 Fe2 112.5(3) . . ?
C27 S6B Fe3 107.9(9) . . ?
N5 N4 W1 118.9(3) . . ?
C2 N4 W1 135.2(4) . . ?
C2 N4 N5 105.9(4) . . ?
N3 N2 W1 119.4(3) . . ?
C11 N2 W1 135.1(4) . . ?
C11 N2 N3 105.4(4) . . ?
N4 N5 B00Y 121.8(4) . . ?
C4 N5 N4 109.6(5) . . ?
C4 N5 B00Y 128.6(5) . . ?
N6 N7 C8 110.1(5) . . ?
N6 N7 B00Y 121.9(5) . . ?
C8 N7 B00Y 128.0(5) . . ?
Fe1 N1 Fe3 84.63(18) . . ?
Fe1 N1 Fe2 83.92(19) . . ?
Fe3 N1 Fe2 81.87(18) . . ?
Si1 N1 Fe1 126.4(3) . . ?
Si1 N1 Fe3 129.3(3) . . ?
Si1 N1 Fe2 133.6(3) . . ?
N2 N3 B00Y 121.3(4) . . ?
C13 N3 N2 110.1(4) . . ?
C13 N3 B00Y 128.5(5) . . ?
N7 N6 W1 118.6(3) . . ?
C6 N6 W1 135.8(4) . . ?
C6 N6 N7 105.6(5) . . ?
C011 N8 C012 109.9(5) . . ?
C011 N8 C01C 106.1(5) . . ?
C01C N8 C012 111.1(6) . . ?
C01D N8 C011 112.2(6) . . ?
C01D N8 C012 105.5(6) . . ?
C01D N8 C01C 112.0(6) . . ?
N7 C8 C9 122.6(6) . . ?
C7 C8 N7 105.8(5) . . ?
C7 C8 C9 131.5(6) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 107.1(5) . . ?
N3 C13 C14 122.1(6) . . ?
C12 C13 N3 107.7(5) . . ?
C12 C13 C14 130.2(6) . . ?
N2 C11 C12 110.4(5) . . ?
N2 C11 C10 124.7(5) . . ?
C12 C11 C10 124.9(5) . . ?
N4 C2 C3 109.7(5) . . ?
N4 C2 C1 124.5(5) . . ?
C3 C2 C1 125.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C4 C3 107.8(5) . . ?
N5 C4 C018 123.7(6) . . ?
C3 C4 C018 128.5(6) . . ?
C13 C12 C11 106.4(5) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C7 H7 126.3 . . ?
C8 C7 C6 107.3(5) . . ?
C6 C7 H7 126.3 . . ?
N6 C6 C7 111.1(5) . . ?
N6 C6 C5 124.0(6) . . ?
C7 C6 C5 124.9(6) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.7 . . ?
C6 C5 H5C 109.8 . . ?
H5A C5 H5B 109.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C21 S5 124.6(6) . . ?
C26 C21 C22 115.8(9) . . ?
C22 C21 S5 119.6(7) . . ?
N5 B00Y N7 109.8(5) . . ?
N5 B00Y N3 109.7(5) . . ?
N5 B00Y H00Y 109.5 . . ?
N7 B00Y H00Y 109.5 . . ?
N3 B00Y N7 109.0(5) . . ?
N3 B00Y H00Y 109.5 . . ?
C20 C15 S4 124.2(5) . . ?
C16 C15 S4 120.3(7) . . ?
C16 C15 C20 115.5(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C011 H01M 108.6 . . ?
N8 C011 H01N 108.6 . . ?
H01M C011 H01N 107.6 . . ?
C017 C011 N8 114.5(6) . . ?
C017 C011 H01M 108.6 . . ?
C017 C011 H01N 108.6 . . ?
N8 C012 H01O 108.6 . . ?
N8 C012 H01P 108.6 . . ?
H01O C012 H01P 107.5 . . ?
C01G C012 N8 114.8(6) . . ?
C01G C012 H01O 108.6 . . ?
C01G C012 H01P 108.6 . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.3(8) . . ?
C19 C20 H20 118.9 . . ?
Si1 C014 H01A 109.5 . . ?
Si1 C014 H01B 109.5 . . ?
Si1 C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
Si1 C015 H01D 109.5 . . ?
Si1 C015 H01E 109.5 . . ?
Si1 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C21 C26 H26 118.5 . . ?
C21 C26 C25 122.9(9) . . ?
C25 C26 H26 118.5 . . ?
C011 C017 H01Q 109.5 . . ?
C011 C017 H01R 109.5 . . ?
C011 C017 H01S 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
H01Q C017 H01S 109.5 . . ?
H01R C017 H01S 109.5 . . ?
C4 C018 H01G 109.5 . . ?
C4 C018 H01H 109.5 . . ?
C4 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
Si1 C019 H01J 109.5 . . ?
Si1 C019 H01K 109.5 . . ?
Si1 C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.5 . . ?
N8 C01C H01T 108.9 . . ?
N8 C01C H01U 108.9 . . ?
N8 C01C C01M 113.5(7) . . ?
H01T C01C H01U 107.7 . . ?
C01M C01C H01T 108.9 . . ?
C01M C01C H01U 108.9 . . ?
N8 C01D H01V 109.1 . . ?
N8 C01D H01W 109.1 . . ?
N8 C01D C01H 112.6(7) . . ?
H01V C01D H01W 107.8 . . ?
C01H C01D H01V 109.1 . . ?
C01H C01D H01W 109.1 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(10) . . ?
C17 C16 H16 119.0 . . ?
C012 C01G H01X 109.5 . . ?
C012 C01G H01Y 109.5 . . ?
C012 C01G H 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
H01X C01G H 109.5 . . ?
H01Y C01G H 109.5 . . ?
C01D C01H H01Z 109.5 . . ?
C01D C01H HA 109.5 . . ?
C01D C01H HB 109.5 . . ?
H01Z C01H HA 109.5 . . ?
H01Z C01H HB 109.5 . . ?
HA C01H HB 109.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(10) . . ?
C23 C22 H22 120.0 . . ?
C28B C27B S6A 123.4(8) . . ?
C32B C27B C28B 116.6(10) . . ?
C32B C27B S6A 120.0(9) . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C31B C30B H30B 120.1 . . ?
C31B C30B C29B 119.9(12) . . ?
C29B C30B H30B 120.1 . . ?
C01C C01M H01 109.5 . . ?
C01C C01M HC 109.5 . . ?
C01C C01M HD 109.5 . . ?
H01 C01M HC 109.5 . . ?
H01 C01M HD 109.5 . . ?
HC C01M HD 109.5 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(12) . . ?
C24 C25 H25 119.7 . . ?
C27B C28B H28B 118.9 . . ?
C29B C28B C27B 122.1(10) . . ?
C29B C28B H28B 118.9 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(13) . . ?
C23 C24 H24 119.6 . . ?
C30B C31B H31B 119.7 . . ?
C30B C31B C32B 120.5(12) . . ?
C32B C31B H31B 119.7 . . ?
C27B C32B C31B 120.2(11) . . ?
C27B C32B H32B 119.9 . . ?
C31B C32B H32B 119.9 . . ?
C30B C29B C28B 120.6(12) . . ?
C30B C29B H29B 119.7 . . ?
C28B C29B H29B 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(12) . . ?
C24 C23 H23 120.1 . . ?
C28 C27 S6B 119.8(17) . . ?
C28 C27 C32 116(2) . . ?
C32 C27 S6B 124.1(18) . . ?
C32 C31 H31 127.9 . . ?
C30 C31 H31 127.9 . . ?
C30 C31 C32 104(2) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118(2) . . ?
C29 C28 H28 120.9 . . ?
C27 C32 C31 133(2) . . ?
C27 C32 H32 113.6 . . ?
C31 C32 H32 113.6 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 118(2) . . ?
C30 C29 H29 121.1 . . ?
C31 C30 C29 131(3) . . ?
C31 C30 H30 114.6 . . ?
C29 C30 H30 114.6 . . ?
C27B S6A Fe3 115.7(5) . . ?
C33 N9 C44 110.7(11) . . ?
C33 N9 C38 122.9(15) . . ?
C33 N9 C39 99.3(11) . . ?
C44 N9 C39 106.3(14) . . ?
C38 N9 C44 103.8(11) . . ?
C38 N9 C39 112.9(12) . . ?
C41 N9 C35 103(2) . . ?
C41 N9 C42 115(3) . . ?
C41 N9 C36 114(2) . . ?
C35 N9 C36 103(2) . . ?
C42 N9 C35 108(2) . . ?
C42 N9 C36 112(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 110.6 . . ?
C38 C37 H37C 108.5 . . ?
C36 C37 H37D 108.9 . . ?
C36 C37 H37E 110.8 . . ?
C36 C37 H37F 108.8 . . ?
N9 C33 H33A 110.5 . . ?
N9 C33 H33B 110.5 . . ?
N9 C33 C34 106.1(11) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
N9 C44 H44A 109.6 . . ?
N9 C44 H44B 109.6 . . ?
N9 C44 C43 110.2(11) . . ?
H44A C44 H44B 108.1 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
N9 C38 C37 110.5(12) . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N9 C39 H39A 110.0 . . ?
N9 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 N9 108.5(12) . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 109.3 . . ?
C44 C43 H43C 108.9 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C43 H43D 108.8 . . ?
C42 C43 H43E 108.9 . . ?
C42 C43 H43F 110.7 . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 110.3 . . ?
C33 C34 H34C 109.7 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C35 C34 H34D 108.8 . . ?
C35 C34 H34E 109.5 . . ?
C35 C34 H34F 110.2 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 H40C 109.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C41 C40 H40D 112.9 . . ?
C41 C40 H40E 107.9 . . ?
C41 C40 H40F 107.6 . . ?
N9 C41 C40 104(2) . . ?
N9 C41 H41A 110.9 . . ?
N9 C41 H41B 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
N9 C35 C34 100(2) . . ?
N9 C35 H35A 111.7 . . ?
N9 C35 H35B 111.7 . . ?
C34 C35 H35A 111.7 . . ?
C34 C35 H35B 111.7 . . ?
H35A C35 H35B 109.5 . . ?
N9 C42 C43 106(2) . . ?
N9 C42 H42A 110.6 . . ?
N9 C42 H42B 110.6 . . ?
C43 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
N9 C36 H36A 109.9 . . ?
N9 C36 H36B 109.9 . . ?
C37 C36 N9 109(3) . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?

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
W1 N4 N5 C4 -179.7(4) . . . . ?
W1 N4 N5 B00Y -2.5(6) . . . . ?
W1 N4 C2 C3 179.8(4) . . . . ?
W1 N4 C2 C1 -1.1(9) . . . . ?
W1 N2 N3 C13 176.5(3) . . . . ?
W1 N2 N3 B00Y -4.7(6) . . . . ?
W1 N2 C11 C12 -175.3(4) . . . . ?
W1 N2 C11 C10 4.6(9) . . . . ?
W1 N6 C6 C7 178.8(4) . . . . ?
W1 N6 C6 C5 -1.1(10) . . . . ?
Fe1 S4 C15 C20 -33.8(6) . . . . ?
Fe1 S4 C15 C16 148.4(6) . . . . ?
Fe3 S6B C27 C28 43(2) . . . . ?
Fe3 S6B C27 C32 -137.9(19) . . . . ?
Fe2 S5 C21 C26 43.8(7) . . . . ?
Fe2 S5 C21 C22 -139.0(7) . . . . ?
S4 C15 C20 C19 -175.9(5) . . . . ?
S4 C15 C16 C17 176.5(8) . . . . ?
S5 C21 C26 C25 176.3(7) . . . . ?
S5 C21 C22 C23 -178.0(8) . . . . ?
S6B C27 C28 C29 176(2) . . . . ?
S6B C27 C32 C31 -177.1(19) . . . . ?
N4 N5 C4 C3 0.0(7) . . . . ?
N4 N5 C4 C018 178.8(6) . . . . ?
N4 N5 B00Y N7 -58.4(7) . . . . ?
N4 N5 B00Y N3 61.3(6) . . . . ?
N2 N3 C13 C12 -0.3(6) . . . . ?
N2 N3 C13 C14 -179.7(6) . . . . ?
N2 N3 B00Y N5 -56.7(6) . . . . ?
N2 N3 B00Y N7 63.5(6) . . . . ?
N2 C11 C12 C13 -0.8(7) . . . . ?
N5 N4 C2 C3 0.9(6) . . . . ?
N5 N4 C2 C1 180.0(6) . . . . ?
N7 N6 C6 C7 0.3(7) . . . . ?
N7 N6 C6 C5 -179.7(6) . . . . ?
N7 C8 C7 C6 -0.9(7) . . . . ?
N3 N2 C11 C12 0.6(6) . . . . ?
N3 N2 C11 C10 -179.4(6) . . . . ?
N3 C13 C12 C11 0.7(7) . . . . ?
N6 N7 C8 C7 1.1(6) . . . . ?
N6 N7 C8 C9 -179.9(5) . . . . ?
N6 N7 B00Y N5 58.9(7) . . . . ?
N6 N7 B00Y N3 -61.2(6) . . . . ?
C8 N7 N6 W1 -179.7(3) . . . . ?
C8 N7 N6 C6 -0.9(6) . . . . ?
C8 N7 B00Y N5 -119.8(6) . . . . ?
C8 N7 B00Y N3 120.0(6) . . . . ?
C8 C7 C6 N6 0.4(8) . . . . ?
C8 C7 C6 C5 -179.6(6) . . . . ?
C13 N3 B00Y N5 121.8(6) . . . . ?
C13 N3 B00Y N7 -118.0(6) . . . . ?
C11 N2 N3 C13 -0.2(6) . . . . ?
C11 N2 N3 B00Y 178.6(5) . . . . ?
C2 N4 N5 C4 -0.6(6) . . . . ?
C2 N4 N5 B00Y 176.6(5) . . . . ?
C2 C3 C4 N5 0.5(7) . . . . ?
C2 C3 C4 C018 -178.2(7) . . . . ?
C4 N5 B00Y N7 118.2(6) . . . . ?
C4 N5 B00Y N3 -122.1(6) . . . . ?
C4 C3 C2 N4 -0.8(7) . . . . ?
C4 C3 C2 C1 -179.9(6) . . . . ?
C10 C11 C12 C13 179.2(6) . . . . ?
C9 C8 C7 C6 -179.8(6) . . . . ?
C21 C26 C25 C24 0.5(15) . . . . ?
C21 C22 C23 C24 2.5(18) . . . . ?
B00Y N5 C4 C3 -176.9(6) . . . . ?
B00Y N5 C4 C018 1.8(10) . . . . ?
B00Y N7 N6 W1 1.3(6) . . . . ?
B00Y N7 N6 C6 -179.8(5) . . . . ?
B00Y N7 C8 C7 180.0(5) . . . . ?
B00Y N7 C8 C9 -1.1(9) . . . . ?
B00Y N3 C13 C12 -178.9(5) . . . . ?
B00Y N3 C13 C14 1.6(9) . . . . ?
C15 C20 C19 C18 -1.2(12) . . . . ?
C15 C16 C17 C18 0.0(16) . . . . ?
C14 C13 C12 C11 -180.0(7) . . . . ?
C011 N8 C012 C01G -58.0(8) . . . . ?
C011 N8 C01C C01M 175.5(9) . . . . ?
C011 N8 C01D C01H 59.0(9) . . . . ?
C012 N8 C011 C017 -60.4(8) . . . . ?
C012 N8 C01C C01M 56.0(10) . . . . ?
C012 N8 C01D C01H 178.7(8) . . . . ?
C20 C15 C16 C17 -1.4(13) . . . . ?
C20 C19 C18 C17 -0.3(14) . . . . ?
C014 Si1 N1 Fe1 56.6(5) . . . . ?
C014 Si1 N1 Fe3 -60.4(5) . . . . ?
C014 Si1 N1 Fe2 177.8(4) . . . . ?
C015 Si1 N1 Fe1 -63.8(5) . . . . ?
C015 Si1 N1 Fe3 179.2(4) . . . . ?
C015 Si1 N1 Fe2 57.4(5) . . . . ?
C26 C21 C22 C23 -0.5(14) . . . . ?
C26 C25 C24 C23 1.6(19) . . . . ?
C019 Si1 N1 Fe1 178.8(4) . . . . ?
C019 Si1 N1 Fe3 61.8(5) . . . . ?
C019 Si1 N1 Fe2 -60.0(5) . . . . ?
C19 C18 C17 C16 0.9(16) . . . . ?
C01C N8 C011 C017 179.3(7) . . . . ?
C01C N8 C012 C01G 59.2(8) . . . . ?
C01C N8 C01D C01H -60.3(10) . . . . ?
C01D N8 C011 C017 56.7(9) . . . . ?
C01D N8 C012 C01G -179.2(7) . . . . ?
C01D N8 C01C C01M -61.7(11) . . . . ?
C16 C15 C20 C19 2.0(10) . . . . ?
C22 C21 C26 C25 -1.0(13) . . . . ?
C27B C28B C29B C30B -1(2) . . . . ?
C30B C31B C32B C27B 5(2) . . . . ?
C25 C24 C23 C22 -3(2) . . . . ?
C28B C27B C32B C31B -3.0(19) . . . . ?
C28B C27B S6A Fe3 -46.8(11) . . . . ?
C31B C30B C29B C28B 3(2) . . . . ?
C32B C27B C28B C29B 1.3(19) . . . . ?
C32B C27B S6A Fe3 133.4(9) . . . . ?
C29B C30B C31B C32B -5(2) . . . . ?
C27 C28 C29 C30 2(4) . . . . ?
C28 C27 C32 C31 2(3) . . . . ?
C28 C29 C30 C31 -1(4) . . . . ?
C32 C27 C28 C29 -2(4) . . . . ?
C32 C31 C30 C29 0(2) . . . . ?
C30 C31 C32 C27 0(2) . . . . ?
S6A C27B C28B C29B -178.4(11) . . . . ?
S6A C27B C32B C31B 176.8(11) . . . . ?
C33 N9 C44 C43 47.0(19) . . . . ?
C33 N9 C38 C37 -51.6(18) . . . . ?
C33 N9 C39 C40 -171.6(14) . . . . ?
C44 N9 C33 C34 75.2(16) . . . . ?
C44 N9 C38 C37 -178.0(14) . . . . ?
C44 N9 C39 C40 -56.7(16) . . . . ?
C38 N9 C33 C34 -48.1(16) . . . . ?
C38 N9 C44 C43 -179.2(16) . . . . ?
C38 N9 C39 C40 56.6(19) . . . . ?
C39 N9 C33 C34 -173.3(13) . . . . ?
C39 N9 C44 C43 -59.9(17) . . . . ?
C39 N9 C38 C37 67.3(19) . . . . ?
C41 N9 C35 C34 -176(3) . . . . ?
C41 N9 C42 C43 42(3) . . . . ?
C41 N9 C36 C37 -56(3) . . . . ?
C35 N9 C41 C40 -178(3) . . . . ?
C35 N9 C42 C43 -73(3) . . . . ?
C35 N9 C36 C37 56(3) . . . . ?
C42 N9 C41 C40 64(3) . . . . ?
C42 N9 C35 C34 -54(3) . . . . ?
C42 N9 C36 C37 172(3) . . . . ?
C36 N9 C41 C40 -66(3) . . . . ?
C36 N9 C35 C34 65(3) . . . . ?
C36 N9 C42 C43 175(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 568.3 32.8 ?
2 0.500 0.500 1.000 568.3 32.8 ?
3 0.356 0.672 0.710 13.0 0.0 ?
4 0.356 0.828 0.210 13.0 0.0 ?
5 0.644 0.172 0.790 13.0 0.0 ?
6 0.644 0.328 0.290 13.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zhy30_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239188'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H31 B Fe3 N16 S3 Si W, C8 H20 N'
_chemical_formula_sum            'C26 H51 B Fe3 N17 S3 Si W'
_chemical_formula_weight         1088.31
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.742(4)
_cell_length_b                   11.078(5)
_cell_length_c                   21.227(9)
_cell_angle_alpha                83.765(5)
_cell_angle_beta                 86.492(5)
_cell_angle_gamma                87.819(5)
_cell_volume                     2505.0(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.598
_cell_measurement_theta_min      2.530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.325
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25230
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7337
_reflns_number_total             11110
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11110
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      0.960
_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)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1307
_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
 C24-C26
 1.55 with sigma of 0.005
 C30-C21
 1.55 with sigma of 0.02
 C22-N17
 1.55 with sigma of 0.02
 C33-C21
 3 with sigma of 0.02
 C19-C31
 1.55 with sigma of 0.02
 C22-C20
 1.55 with sigma of 0.02
 C23-C25
 1.55 with sigma of 0.005
 C31-C19
 1.55 with sigma of 0.02
 C33-C32
 1.55 with sigma of 0.02
 N17-C23
 1.55 with sigma of 0.005
 C29-C27
 1.55 with sigma of 0.02
 N17-C22
 1.55 with sigma of 0.02
 N17-C25
 2.5 with sigma of 0.005
 C29-N17
 2.5 with sigma of 0.02
 N17-C32
 2.5 with sigma of 0.02
 N17-C30
 1.55 with sigma of 0.02
 C25-C30
 2.5 with sigma of 0.02
 C24-N17
 1.55 with sigma of 0.005
 C27-C25
 2.5 with sigma of 0.02
 C19-N17
 1.55 with sigma of 0.02
 C33-N17
 1.55 with sigma of 0.02
 C27-N17
 1.55 with sigma of 0.02
 C30-C33
 2.2 with sigma of 0.02
 C27-C33
 2.2 with sigma of 0.02
 C27-C23
 2.2 with sigma of 0.02
 C30-C23
 2.2 with sigma of 0.02
 C27-C30
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6, N7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C22
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
N10 \\sim N9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N6 \\sim N7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C24)=Sof(H24A)=Sof(H24B)=FVAR(1)
6.a Riding coordinates:
 C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C29(H29A,
 H29B,H29C), C21(H21A,H21B,H21C)
6.b Ternary CH refined with riding coordinates:
 B00X(H00X)
6.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C34(H34A,H34B), C33(H33A,H33B), C19(H19A,H19B), C23(H23A,
 H23B), C27(H27A,H27B), C24(H24A,H24B), C30(H30A,H30B)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C3(H3)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.33611(2) 0.41885(2) 0.71203(2) 0.04502(10) Uani 1 1 d . . . . .
Fe3 Fe 0.32640(8) 0.59518(8) 0.79396(4) 0.0520(2) Uani 1 1 d . . . . .
Fe2 Fe 0.12924(8) 0.57076(9) 0.73136(5) 0.0557(2) Uani 1 1 d . . . . .
Fe1 Fe 0.18773(9) 0.40738(9) 0.82384(4) 0.0589(3) Uani 1 1 d . . . . .
S2 S 0.31855(14) 0.62949(15) 0.68595(7) 0.0513(4) Uani 1 1 d . . . . .
S3 S 0.40117(15) 0.40121(16) 0.81631(8) 0.0561(4) Uani 1 1 d . . . . .
S1 S 0.12575(15) 0.36557(17) 0.72733(9) 0.0608(4) Uani 1 1 d . . . . .
Si1 Si 0.0659(2) 0.6578(2) 0.87599(11) 0.0756(6) Uani 1 1 d . . . . .
N1 N 0.1512(5) 0.5792(5) 0.8210(3) 0.0566(13) Uani 1 1 d . . . . .
N13 N 0.3846(5) 0.2169(5) 0.7133(3) 0.0608(14) Uani 1 1 d . U . . .
N14 N 0.4568(5) 0.1773(5) 0.6627(3) 0.0627(14) Uani 1 1 d . U . . .
N16 N 0.4162(5) 0.3415(5) 0.5757(3) 0.0612(13) Uani 1 1 d . U . . .
N11 N 0.5436(4) 0.4333(5) 0.6809(3) 0.0566(13) Uani 1 1 d . U . . .
N15 N 0.3221(5) 0.4033(5) 0.6076(2) 0.0582(13) Uani 1 1 d . U . . .
N12 N 0.5968(5) 0.3515(5) 0.6419(3) 0.0599(13) Uani 1 1 d . U . . .
C12 C 0.2432(7) 0.4518(7) 0.5641(3) 0.0682(17) Uani 1 1 d . U . . .
N5 N -0.0133(7) 0.6595(8) 0.6987(5) 0.107(2) Uani 1 1 d . U . . .
C14 C 0.3956(8) 0.3549(7) 0.5133(4) 0.0751(19) Uani 1 1 d . U . . .
C2 C 0.6354(6) 0.5002(7) 0.6969(3) 0.0607(16) Uani 1 1 d . U . . .
C7 C 0.3507(8) 0.1168(7) 0.7521(4) 0.0733(18) Uani 1 1 d . U . . .
C1 C 0.6224(6) 0.6005(7) 0.7378(4) 0.074(2) Uani 1 1 d . U . . .
H1A H 0.600117 0.568255 0.780653 0.110 Uiso 1 1 calc R U . . .
H1B H 0.558410 0.657352 0.722713 0.110 Uiso 1 1 calc R U . . .
H1C H 0.700103 0.640913 0.736527 0.110 Uiso 1 1 calc R U . . .
C11 C 0.1257(7) 0.5234(8) 0.5770(4) 0.084(2) Uani 1 1 d . U . . .
H11A H 0.073351 0.477601 0.608468 0.126 Uiso 1 1 calc R U . . .
H11B H 0.082561 0.540333 0.538567 0.126 Uiso 1 1 calc R U . . .
H11C H 0.145453 0.598482 0.592269 0.126 Uiso 1 1 calc R U . . .
C9 C 0.4687(8) 0.0532(7) 0.6724(4) 0.079(2) Uani 1 1 d . U . . .
N2 N 0.1101(8) 0.3166(8) 0.8989(4) 0.106(2) Uani 1 1 d . U . . .
C13 C 0.2878(8) 0.4206(8) 0.5048(4) 0.080(2) Uani 1 1 d . U . . .
H13 H 0.250464 0.441167 0.466498 0.095 Uiso 1 1 calc R U . . .
C4 C 0.7212(7) 0.3669(7) 0.6359(4) 0.0740(19) Uani 1 1 d . U . . .
C6 C 0.2747(9) 0.1180(7) 0.8125(4) 0.093(3) Uani 1 1 d . U . . .
H6A H 0.193102 0.152009 0.804196 0.139 Uiso 1 1 calc R U . . .
H6B H 0.314159 0.166379 0.840021 0.139 Uiso 1 1 calc R U . . .
H6C H 0.267651 0.036483 0.832670 0.139 Uiso 1 1 calc R U . . .
C8 C 0.4056(8) 0.0164(7) 0.7275(4) 0.083(2) Uani 1 1 d . U . . .
H8 H 0.400056 -0.063480 0.745816 0.099 Uiso 1 1 calc R U . . .
C3 C 0.7483(6) 0.4577(7) 0.6703(4) 0.0750(19) Uani 1 1 d . U . . .
H3 H 0.827104 0.486202 0.675267 0.090 Uiso 1 1 calc R U . . .
B00X B 0.5158(8) 0.2675(8) 0.6109(4) 0.0652(18) Uani 1 1 d . U . . .
H00X H 0.567849 0.223091 0.581064 0.078 Uiso 1 1 calc R U . . .
N3 N 0.1346(9) 0.2506(9) 0.9386(4) 0.124(3) Uani 1 1 d . U . . .
N6 N -0.0694(8) 0.7368(10) 0.6896(6) 0.133(3) Uani 1 1 d . U . . .
C10 C 0.5441(10) -0.0201(8) 0.6275(5) 0.111(3) Uani 1 1 d . U . . .
H10A H 0.624429 -0.040759 0.643874 0.166 Uiso 1 1 calc R U . . .
H10B H 0.554711 0.026732 0.586832 0.166 Uiso 1 1 calc R U . . .
H10C H 0.501626 -0.093045 0.622987 0.166 Uiso 1 1 calc R U . . .
C16 C -0.1008(7) 0.6077(10) 0.8803(5) 0.113(4) Uani 1 1 d . . . . .
H16A H -0.146727 0.657301 0.849231 0.169 Uiso 1 1 calc R U . . .
H16B H -0.138433 0.615981 0.921906 0.169 Uiso 1 1 calc R U . . .
H16C H -0.102070 0.524230 0.872067 0.169 Uiso 1 1 calc R U . . .
C18 C 0.1319(9) 0.6249(11) 0.9552(5) 0.114(3) Uani 1 1 d . . . . .
H18A H 0.086750 0.672196 0.984933 0.170 Uiso 1 1 calc R U . . .
H18B H 0.218219 0.645509 0.952185 0.170 Uiso 1 1 calc R U . . .
H18C H 0.124762 0.540092 0.969519 0.170 Uiso 1 1 calc R U . . .
C15 C 0.4818(10) 0.3022(9) 0.4645(4) 0.111(3) Uani 1 1 d . U . . .
H15A H 0.555114 0.349867 0.456966 0.166 Uiso 1 1 calc R U . . .
H15B H 0.440285 0.302979 0.425638 0.166 Uiso 1 1 calc R U . . .
H15C H 0.505283 0.220171 0.479507 0.166 Uiso 1 1 calc R U . . .
C5 C 0.8091(8) 0.2906(9) 0.5971(5) 0.110(3) Uani 1 1 d . U . . .
H5A H 0.772245 0.284422 0.557517 0.165 Uiso 1 1 d R U . . .
H5B H 0.820865 0.210852 0.618937 0.165 Uiso 1 1 d R U . . .
H5C H 0.888365 0.328232 0.588957 0.165 Uiso 1 1 d R U . . .
C17 C 0.0761(8) 0.8213(8) 0.8506(6) 0.109(3) Uani 1 1 d . . . . .
H17A H 0.160546 0.845513 0.852595 0.164 Uiso 1 1 calc R U . . .
H17B H 0.022194 0.865953 0.878205 0.164 Uiso 1 1 calc R U . . .
H17C H 0.050892 0.837982 0.807860 0.164 Uiso 1 1 calc R U . . .
N7 N -0.1307(11) 0.8259(12) 0.6992(8) 0.192(5) Uani 1 1 d . U . . .
N8 N 0.4041(7) 0.7187(7) 0.8312(4) 0.0868(19) Uani 1 1 d . U . . .
N9 N 0.3983(8) 0.7794(8) 0.8686(4) 0.105(2) Uani 1 1 d . U . . .
N10 N 0.3924(12) 0.8526(11) 0.9048(6) 0.160(4) Uani 1 1 d . U . . .
N4 N 0.1615(14) 0.1799(12) 0.9817(6) 0.195(5) Uani 1 1 d . U . . .
N17 N -0.2567(9) 1.1054(8) 0.8557(6) 0.147(3) Uani 1 1 d D U . . .
C26 C -0.2082(16) 1.3341(15) 0.8415(12) 0.149(6) Uani 0.719(10) 1 d D U P A 1
H26A H -0.228031 1.409162 0.816544 0.224 Uiso 0.719(10) 1 d R U P A 1
H26B H -0.125901 1.305712 0.828694 0.224 Uiso 0.719(10) 1 d R U P A 1
H26C H -0.211241 1.346962 0.885554 0.224 Uiso 0.719(10) 1 d R U P A 1
C22 C -0.2111(17) 1.075(2) 0.9222(8) 0.165(4) Uani 0.719(10) 1 d D U P A 1
H22A H -0.161303 1.138807 0.935058 0.198 Uiso 0.719(10) 1 calc R U P A 1
H22B H -0.166430 0.997612 0.927725 0.198 Uiso 0.719(10) 1 calc R U P A 1
C34 C -0.1148(18) 1.088(2) 0.8200(12) 0.163(4) Uani 0.719(10) 1 d . U P A 1
H34A H -0.056421 1.138874 0.836756 0.196 Uiso 0.719(10) 1 calc R U P A 1
H34B H -0.085417 1.003823 0.828038 0.196 Uiso 0.719(10) 1 calc R U P A 1
C32 C -0.289(5) 0.880(2) 0.877(3) 0.171(9) Uani 0.281(10) 1 d D U P A 2
H32A H -0.253128 0.825677 0.909914 0.256 Uiso 0.281(10) 1 d R U P A 2
H32B H -0.304138 0.836037 0.841814 0.256 Uiso 0.281(10) 1 d R U P A 2
H32C H -0.366128 0.914617 0.893044 0.256 Uiso 0.281(10) 1 d R U P A 2
C33 C -0.191(3) 0.9777(17) 0.8663(18) 0.162(4) Uani 0.281(10) 1 d D U P A 2
H33A H -0.135911 0.963957 0.829550 0.195 Uiso 0.281(10) 1 calc R U P A 2
H33B H -0.140259 0.973735 0.902980 0.195 Uiso 0.281(10) 1 calc R U P A 2
C28 C -0.122(2) 1.123(2) 0.7474(12) 0.182(6) Uani 0.719(10) 1 d . U P A 1
H28A H -0.066373 1.069115 0.725988 0.273 Uiso 0.719(10) 1 d R U P A 1
H28B H -0.098663 1.205305 0.735748 0.273 Uiso 0.719(10) 1 d R U P A 1
H28C H -0.206013 1.113385 0.735398 0.273 Uiso 0.719(10) 1 d R U P A 1
C20 C -0.344(2) 1.072(2) 0.9551(13) 0.206(7) Uani 0.719(10) 1 d D U P A 1
H20A H -0.357826 1.137541 0.981379 0.309 Uiso 0.719(10) 1 d R U P A 1
H20B H -0.369086 0.997531 0.978679 0.309 Uiso 0.719(10) 1 d R U P A 1
H20C H -0.392416 1.088501 0.918369 0.309 Uiso 0.719(10) 1 d R U P A 1
C19 C -0.3405(16) 1.0195(15) 0.8242(11) 0.161(5) Uani 0.719(10) 1 d D U P A 1
H19A H -0.425694 1.028503 0.841402 0.193 Uiso 0.719(10) 1 calc R U P A 1
H19B H -0.339665 1.044995 0.779007 0.193 Uiso 0.719(10) 1 calc R U P A 1
C25 C -0.257(4) 1.3311(11) 0.828(2) 0.137(7) Uani 0.281(10) 1 d D U P A 2
H25A H -0.237307 1.359081 0.867471 0.205 Uiso 0.281(10) 1 d R U P A 2
H25B H -0.308557 1.391481 0.805281 0.205 Uiso 0.281(10) 1 d R U P A 2
H25C H -0.181637 1.316961 0.803141 0.205 Uiso 0.281(10) 1 d R U P A 2
C31 C -0.300(2) 0.8840(16) 0.8341(13) 0.181(7) Uani 0.719(10) 1 d D U P A 1
H31A H -0.269124 0.863340 0.793050 0.272 Uiso 0.719(10) 1 d R U P A 1
H31B H -0.373344 0.839780 0.847550 0.272 Uiso 0.719(10) 1 d R U P A 1
H31C H -0.236684 0.863410 0.864070 0.272 Uiso 0.719(10) 1 d R U P A 1
C23 C -0.341(2) 1.2203(17) 0.844(2) 0.147(5) Uani 0.281(10) 1 d D U P A 2
H23A H -0.395463 1.230725 0.881273 0.177 Uiso 0.281(10) 1 calc R U P A 2
H23B H -0.393199 1.212743 0.808695 0.177 Uiso 0.281(10) 1 calc R U P A 2
C27 C -0.176(3) 1.134(3) 0.7948(11) 0.166(5) Uani 0.281(10) 1 d D U P A 2
H27A H -0.089080 1.116013 0.801968 0.200 Uiso 0.281(10) 1 calc R U P A 2
H27B H -0.186103 1.219541 0.779141 0.200 Uiso 0.281(10) 1 calc R U P A 2
C29 C -0.224(5) 1.052(5) 0.7459(14) 0.180(9) Uani 0.281(10) 1 d D U P A 2
H29A H -0.145698 1.023888 0.727575 0.270 Uiso 0.281(10) 1 d R U P A 2
H29B H -0.271518 1.095168 0.713385 0.270 Uiso 0.281(10) 1 d R U P A 2
H29C H -0.269798 0.983058 0.765195 0.270 Uiso 0.281(10) 1 d R U P A 2
C24 C -0.2978(15) 1.2351(9) 0.8289(10) 0.145(4) Uani 0.719(10) 1 d D U P A 1
H24A H -0.304538 1.236888 0.783422 0.174 Uiso 0.719(10) 1 calc R U P A 1
H24B H -0.379996 1.254056 0.847500 0.174 Uiso 0.719(10) 1 calc R U P A 1
C30 C -0.174(3) 1.159(2) 0.8979(13) 0.161(5) Uani 0.281(10) 1 d D U P A 2
H30A H -0.154249 1.242103 0.882066 0.194 Uiso 0.281(10) 1 calc R U P A 2
H30B H -0.096653 1.111362 0.903068 0.194 Uiso 0.281(10) 1 calc R U P A 2
C21 C -0.256(5) 1.153(4) 0.961(2) 0.180(8) Uani 0.281(10) 1 d D U P A 2
H21A H -0.207789 1.079271 0.969109 0.270 Uiso 0.281(10) 1 d R U P A 2
H21B H -0.342309 1.139031 0.972908 0.270 Uiso 0.281(10) 1 d R U P A 2
H21C H -0.226879 1.213571 0.985529 0.270 Uiso 0.281(10) 1 d R 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
W1 Fe3 2.7480(12) . ?
W1 Fe2 2.7734(12) . ?
W1 Fe1 2.7708(12) . ?
W1 S2 2.3422(19) . ?
W1 S3 2.3478(19) . ?
W1 S1 2.3516(18) . ?
W1 N13 2.276(5) . ?
W1 N11 2.292(5) . ?
W1 N15 2.257(5) . ?
Fe3 Fe2 2.6057(15) . ?
Fe3 Fe1 2.6044(15) . ?
Fe3 S2 2.289(2) . ?
Fe3 S3 2.276(2) . ?
Fe3 N1 1.943(5) . ?
Fe3 N8 1.896(8) . ?
Fe2 Fe1 2.6110(15) . ?
Fe2 S2 2.2830(18) . ?
Fe2 S1 2.286(2) . ?
Fe2 N1 1.944(6) . ?
Fe2 N5 1.912(8) . ?
Fe1 S3 2.287(2) . ?
Fe1 S1 2.292(2) . ?
Fe1 N1 1.924(6) . ?
Fe1 N2 1.949(7) . ?
Si1 N1 1.729(6) . ?
Si1 C16 1.889(8) . ?
Si1 C18 1.860(11) . ?
Si1 C17 1.839(10) . ?
N13 N14 1.386(7) . ?
N13 C7 1.355(9) . ?
N14 C9 1.371(9) . ?
N14 B00X 1.526(10) . ?
N16 N15 1.383(7) . ?
N16 C14 1.348(9) . ?
N16 B00X 1.508(11) . ?
N11 N12 1.378(7) . ?
N11 C2 1.337(8) . ?
N15 C12 1.345(9) . ?
N12 C4 1.350(8) . ?
N12 B00X 1.523(10) . ?
C12 C11 1.493(11) . ?
C12 C13 1.394(10) . ?
N5 N6 1.036(10) . ?
C14 C13 1.356(12) . ?
C14 C15 1.497(10) . ?
C2 C1 1.480(9) . ?
C2 C3 1.393(9) . ?
C7 C6 1.479(11) . ?
C7 C8 1.377(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C8 1.346(11) . ?
C9 C10 1.500(11) . ?
N2 N3 1.093(11) . ?
C13 H13 0.9300 . ?
C4 C3 1.357(10) . ?
C4 C5 1.510(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
B00X H00X 0.9800 . ?
N3 N4 1.181(13) . ?
N6 N7 1.195(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9598 . ?
C5 H5C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N8 N9 1.093(10) . ?
N9 N10 1.174(11) . ?
N17 C22 1.520(12) . ?
N17 C34 1.67(2) . ?
N17 C33 1.558(17) . ?
N17 C19 1.562(14) . ?
N17 C23 1.544(5) . ?
N17 C27 1.521(17) . ?
N17 C24 1.546(5) . ?
N17 C30 1.485(16) . ?
C26 H26A 0.9604 . ?
C26 H26B 0.9602 . ?
C26 H26C 0.9597 . ?
C26 C24 1.541(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C20 1.552(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C28 1.55(3) . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9598 . ?
C32 C33 1.531(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C28 H28A 0.9603 . ?
C28 H28B 0.9603 . ?
C28 H28C 0.9602 . ?
C20 H20A 0.9599 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9597 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C31 1.543(13) . ?
C25 H25A 0.9597 . ?
C25 H25B 0.9602 . ?
C25 H25C 0.9599 . ?
C25 C23 1.546(5) . ?
C31 H31A 0.9606 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9598 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C29 1.577(19) . ?
C29 H29A 0.9602 . ?
C29 H29B 0.9597 . ?
C29 H29C 0.9597 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C21 1.557(19) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9601 . ?

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
Fe3 W1 Fe2 56.32(3) . . ?
Fe3 W1 Fe1 56.32(3) . . ?
Fe1 W1 Fe2 56.19(3) . . ?
S2 W1 Fe3 52.72(5) . . ?
S2 W1 Fe2 52.18(4) . . ?
S2 W1 Fe1 97.21(4) . . ?
S2 W1 S3 102.88(6) . . ?
S2 W1 S1 101.91(6) . . ?
S3 W1 Fe3 52.35(5) . . ?
S3 W1 Fe2 97.05(5) . . ?
S3 W1 Fe1 52.30(5) . . ?
S3 W1 S1 102.39(6) . . ?
S1 W1 Fe3 97.14(5) . . ?
S1 W1 Fe2 52.19(5) . . ?
S1 W1 Fe1 52.37(5) . . ?
N13 W1 Fe3 138.64(15) . . ?
N13 W1 Fe2 139.15(14) . . ?
N13 W1 Fe1 97.78(14) . . ?
N13 W1 S2 165.01(14) . . ?
N13 W1 S3 86.47(16) . . ?
N13 W1 S1 87.21(15) . . ?
N13 W1 N11 81.8(2) . . ?
N11 W1 Fe3 97.03(14) . . ?
N11 W1 Fe2 138.92(14) . . ?
N11 W1 Fe1 138.03(14) . . ?
N11 W1 S2 87.10(15) . . ?
N11 W1 S3 85.96(15) . . ?
N11 W1 S1 165.83(14) . . ?
N15 W1 Fe3 139.16(15) . . ?
N15 W1 Fe2 98.96(15) . . ?
N15 W1 Fe1 140.25(14) . . ?
N15 W1 S2 86.52(15) . . ?
N15 W1 S3 163.98(16) . . ?
N15 W1 S1 88.05(14) . . ?
N15 W1 N13 81.9(2) . . ?
N15 W1 N11 81.5(2) . . ?
Fe2 Fe3 W1 62.34(3) . . ?
Fe1 Fe3 W1 62.28(4) . . ?
Fe1 Fe3 Fe2 60.15(4) . . ?
S2 Fe3 W1 54.50(5) . . ?
S2 Fe3 Fe2 55.15(5) . . ?
S2 Fe3 Fe1 103.43(6) . . ?
S3 Fe3 W1 54.75(5) . . ?
S3 Fe3 Fe2 103.81(6) . . ?
S3 Fe3 Fe1 55.40(6) . . ?
S3 Fe3 S2 106.90(7) . . ?
N1 Fe3 W1 96.39(17) . . ?
N1 Fe3 Fe2 47.92(17) . . ?
N1 Fe3 Fe1 47.36(16) . . ?
N1 Fe3 S2 101.97(17) . . ?
N1 Fe3 S3 101.48(17) . . ?
N8 Fe3 W1 150.3(2) . . ?
N8 Fe3 Fe2 138.5(2) . . ?
N8 Fe3 Fe1 141.3(2) . . ?
N8 Fe3 S2 114.3(2) . . ?
N8 Fe3 S3 117.2(2) . . ?
N8 Fe3 N1 113.3(3) . . ?
Fe3 Fe2 W1 61.35(4) . . ?
Fe3 Fe2 Fe1 59.90(4) . . ?
Fe1 Fe2 W1 61.85(3) . . ?
S2 Fe2 W1 54.14(5) . . ?
S2 Fe2 Fe3 55.36(5) . . ?
S2 Fe2 Fe1 103.40(6) . . ?
S2 Fe2 S1 105.86(7) . . ?
S1 Fe2 W1 54.37(5) . . ?
S1 Fe2 Fe3 102.96(6) . . ?
S1 Fe2 Fe1 55.32(6) . . ?
N1 Fe2 W1 95.54(16) . . ?
N1 Fe2 Fe3 47.88(15) . . ?
N1 Fe2 Fe1 47.23(16) . . ?
N1 Fe2 S2 102.14(16) . . ?
N1 Fe2 S1 101.43(17) . . ?
N5 Fe2 W1 149.4(3) . . ?
N5 Fe2 Fe3 142.0(3) . . ?
N5 Fe2 Fe1 140.2(3) . . ?
N5 Fe2 S2 116.0(3) . . ?
N5 Fe2 S1 114.5(3) . . ?
N5 Fe2 N1 115.1(3) . . ?
Fe3 Fe1 W1 61.40(3) . . ?
Fe3 Fe1 Fe2 59.95(4) . . ?
Fe2 Fe1 W1 61.96(4) . . ?
S3 Fe1 W1 54.30(5) . . ?
S3 Fe1 Fe3 55.00(5) . . ?
S3 Fe1 Fe2 103.33(6) . . ?
S3 Fe1 S1 106.21(7) . . ?
S1 Fe1 W1 54.37(5) . . ?
S1 Fe1 Fe3 102.84(6) . . ?
S1 Fe1 Fe2 55.12(6) . . ?
N1 Fe1 W1 96.10(15) . . ?
N1 Fe1 Fe3 47.96(15) . . ?
N1 Fe1 Fe2 47.87(17) . . ?
N1 Fe1 S3 101.67(16) . . ?
N1 Fe1 S1 101.86(18) . . ?
N1 Fe1 N2 112.4(3) . . ?
N2 Fe1 W1 151.5(2) . . ?
N2 Fe1 Fe3 139.5(3) . . ?
N2 Fe1 Fe2 139.9(3) . . ?
N2 Fe1 S3 115.9(3) . . ?
N2 Fe1 S1 116.9(3) . . ?
Fe3 S2 W1 72.78(5) . . ?
Fe2 S2 W1 73.68(5) . . ?
Fe2 S2 Fe3 69.49(5) . . ?
Fe3 S3 W1 72.90(6) . . ?
Fe3 S3 Fe1 69.59(6) . . ?
Fe1 S3 W1 73.41(6) . . ?
Fe2 S1 W1 73.45(5) . . ?
Fe2 S1 Fe1 69.56(6) . . ?
Fe1 S1 W1 73.26(6) . . ?
N1 Si1 C16 108.4(4) . . ?
N1 Si1 C18 110.1(4) . . ?
N1 Si1 C17 108.5(4) . . ?
C18 Si1 C16 109.8(5) . . ?
C17 Si1 C16 111.4(5) . . ?
C17 Si1 C18 108.8(5) . . ?
Fe3 N1 Fe2 84.2(2) . . ?
Fe1 N1 Fe3 84.7(2) . . ?
Fe1 N1 Fe2 84.9(2) . . ?
Si1 N1 Fe3 127.6(3) . . ?
Si1 N1 Fe2 130.7(3) . . ?
Si1 N1 Fe1 128.6(3) . . ?
N14 N13 W1 118.5(4) . . ?
C7 N13 W1 134.0(5) . . ?
C7 N13 N14 107.2(5) . . ?
N13 N14 B00X 121.2(5) . . ?
C9 N14 N13 108.0(6) . . ?
C9 N14 B00X 130.7(6) . . ?
N15 N16 B00X 121.3(5) . . ?
C14 N16 N15 108.7(6) . . ?
C14 N16 B00X 129.9(6) . . ?
N12 N11 W1 118.7(4) . . ?
C2 N11 W1 133.8(4) . . ?
C2 N11 N12 107.2(5) . . ?
N16 N15 W1 118.9(4) . . ?
C12 N15 W1 133.6(5) . . ?
C12 N15 N16 107.2(5) . . ?
N11 N12 B00X 120.7(5) . . ?
C4 N12 N11 108.8(5) . . ?
C4 N12 B00X 130.5(6) . . ?
N15 C12 C11 126.2(6) . . ?
N15 C12 C13 108.4(7) . . ?
C13 C12 C11 125.4(7) . . ?
N6 N5 Fe2 154.3(10) . . ?
N16 C14 C13 108.5(7) . . ?
N16 C14 C15 123.0(9) . . ?
C13 C14 C15 128.6(8) . . ?
N11 C2 C1 126.5(6) . . ?
N11 C2 C3 108.8(6) . . ?
C3 C2 C1 124.7(6) . . ?
N13 C7 C6 125.1(6) . . ?
N13 C7 C8 108.2(7) . . ?
C8 C7 C6 126.7(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N14 C9 C10 122.4(8) . . ?
C8 C9 N14 107.9(7) . . ?
C8 C9 C10 129.7(8) . . ?
N3 N2 Fe1 140.2(8) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 C12 107.2(8) . . ?
C14 C13 H13 126.4 . . ?
N12 C4 C3 108.3(6) . . ?
N12 C4 C5 123.0(8) . . ?
C3 C4 C5 128.7(7) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8 125.7 . . ?
C9 C8 C7 108.7(7) . . ?
C9 C8 H8 125.7 . . ?
C2 C3 H3 126.6 . . ?
C4 C3 C2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
N14 B00X H00X 109.4 . . ?
N16 B00X N14 110.5(6) . . ?
N16 B00X N12 109.6(6) . . ?
N16 B00X H00X 109.4 . . ?
N12 B00X N14 108.6(6) . . ?
N12 B00X H00X 109.4 . . ?
N2 N3 N4 179.5(18) . . ?
N5 N6 N7 159.1(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 107.7 . . ?
C4 C5 H5B 110.4 . . ?
C4 C5 H5C 110.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 N8 Fe3 146.5(8) . . ?
N8 N9 N10 174.3(12) . . ?
C22 N17 C34 94.0(12) . . ?
C22 N17 C19 123.1(14) . . ?
C22 N17 C24 123.0(15) . . ?
C19 N17 C34 104.4(13) . . ?
C23 N17 C33 170.7(14) . . ?
C27 N17 C33 90.2(12) . . ?
C27 N17 C23 93.6(10) . . ?
C24 N17 C34 102.8(12) . . ?
C24 N17 C19 104.8(11) . . ?
C30 N17 C33 92.7(12) . . ?
C30 N17 C23 95.3(10) . . ?
C30 N17 C27 96.2(12) . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 110.3 . . ?
C24 C26 H26B 106.3 . . ?
C24 C26 H26C 111.8 . . ?
N17 C22 H22A 112.9 . . ?
N17 C22 H22B 112.8 . . ?
N17 C22 C20 94.4(14) . . ?
H22A C22 H22B 110.3 . . ?
C20 C22 H22A 112.9 . . ?
C20 C22 H22B 112.8 . . ?
N17 C34 H34A 109.9 . . ?
N17 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C28 C34 N17 109.1(15) . . ?
C28 C34 H34A 109.9 . . ?
C28 C34 H34B 109.9 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.4 . . ?
C33 C32 H32A 100.8 . . ?
C33 C32 H32B 117.5 . . ?
C33 C32 H32C 109.6 . . ?
N17 C33 H33A 109.8 . . ?
N17 C33 H33B 109.8 . . ?
C32 C33 N17 109.4(18) . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C34 C28 H28A 107.8 . . ?
C34 C28 H28B 110.9 . . ?
C34 C28 H28C 109.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C20 H20A 111.0 . . ?
C22 C20 H20B 117.4 . . ?
C22 C20 H20C 99.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N17 C19 H19A 108.7 . . ?
N17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C31 C19 N17 114.1(14) . . ?
C31 C19 H19A 108.7 . . ?
C31 C19 H19B 108.7 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.4 . . ?
C23 C25 H25A 108.0 . . ?
C23 C25 H25B 104.7 . . ?
C23 C25 H25C 115.5 . . ?
C19 C31 H31A 105.6 . . ?
C19 C31 H31B 106.6 . . ?
C19 C31 H31C 116.0 . . ?
H31A C31 H31B 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N17 C23 C25 108.3(5) . . ?
N17 C23 H23A 110.0 . . ?
N17 C23 H23B 110.0 . . ?
C25 C23 H23A 110.0 . . ?
C25 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N17 C27 H27A 110.6 . . ?
N17 C27 H27B 110.6 . . ?
N17 C27 C29 105.7(17) . . ?
H27A C27 H27B 108.7 . . ?
C29 C27 H27A 110.6 . . ?
C29 C27 H27B 110.6 . . ?
C27 C29 H29A 100.0 . . ?
C27 C29 H29B 113.9 . . ?
C27 C29 H29C 114.1 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.4 . . ?
H29B C29 H29C 109.5 . . ?
N17 C24 H24A 108.8 . . ?
N17 C24 H24B 108.8 . . ?
C26 C24 N17 113.9(13) . . ?
C26 C24 H24A 108.8 . . ?
C26 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N17 C30 H30A 111.5 . . ?
N17 C30 H30B 111.5 . . ?
N17 C30 C21 101(2) . . ?
H30A C30 H30B 109.3 . . ?
C21 C30 H30A 111.5 . . ?
C21 C30 H30B 111.5 . . ?
C30 C21 H21A 80.8 . . ?
C30 C21 H21B 135.2 . . ?
C30 C21 H21C 107.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
W1 Fe3 N8 N9 -168.1(11) . . . . ?
W1 N13 N14 C9 -177.2(5) . . . . ?
W1 N13 N14 B00X 7.1(9) . . . . ?
W1 N13 C7 C6 -6.6(13) . . . . ?
W1 N13 C7 C8 177.2(6) . . . . ?
W1 N11 N12 C4 -172.7(5) . . . . ?
W1 N11 N12 B00X 10.4(8) . . . . ?
W1 N11 C2 C1 -7.5(12) . . . . ?
W1 N11 C2 C3 170.6(5) . . . . ?
W1 N15 C12 C11 -8.3(11) . . . . ?
W1 N15 C12 C13 173.5(5) . . . . ?
Fe2 Fe3 N8 N9 67.5(15) . . . . ?
Fe2 N5 N6 N7 -53(5) . . . . ?
Fe1 Fe3 N8 N9 -34.6(16) . . . . ?
S2 Fe3 N8 N9 131.6(13) . . . . ?
S3 Fe3 N8 N9 -102.2(14) . . . . ?
N1 Fe3 N8 N9 15.4(15) . . . . ?
N13 N14 C9 C8 0.0(9) . . . . ?
N13 N14 C9 C10 -178.4(8) . . . . ?
N13 N14 B00X N16 -63.5(9) . . . . ?
N13 N14 B00X N12 56.7(9) . . . . ?
N13 C7 C8 C9 -2.6(11) . . . . ?
N14 N13 C7 C6 178.8(8) . . . . ?
N14 N13 C7 C8 2.5(9) . . . . ?
N14 C9 C8 C7 1.6(11) . . . . ?
N16 N15 C12 C11 178.2(7) . . . . ?
N16 N15 C12 C13 -0.1(8) . . . . ?
N16 C14 C13 C12 1.9(9) . . . . ?
N11 N12 C4 C3 -0.2(9) . . . . ?
N11 N12 C4 C5 179.0(8) . . . . ?
N11 N12 B00X N14 -67.6(8) . . . . ?
N11 N12 B00X N16 53.2(8) . . . . ?
N11 C2 C3 C4 2.4(9) . . . . ?
N15 N16 C14 C13 -2.0(8) . . . . ?
N15 N16 C14 C15 178.3(7) . . . . ?
N15 N16 B00X N14 52.8(8) . . . . ?
N15 N16 B00X N12 -66.8(8) . . . . ?
N15 C12 C13 C14 -1.1(9) . . . . ?
N12 N11 C2 C1 179.4(7) . . . . ?
N12 N11 C2 C3 -2.5(8) . . . . ?
N12 C4 C3 C2 -1.3(9) . . . . ?
C14 N16 N15 W1 -173.4(4) . . . . ?
C14 N16 N15 C12 1.3(7) . . . . ?
C14 N16 B00X N14 -122.6(7) . . . . ?
C14 N16 B00X N12 117.8(7) . . . . ?
C2 N11 N12 C4 1.7(8) . . . . ?
C2 N11 N12 B00X -175.3(7) . . . . ?
C7 N13 N14 C9 -1.6(8) . . . . ?
C7 N13 N14 B00X -177.3(7) . . . . ?
C1 C2 C3 C4 -179.4(8) . . . . ?
C11 C12 C13 C14 -179.4(7) . . . . ?
C9 N14 B00X N16 121.9(8) . . . . ?
C9 N14 B00X N12 -117.9(8) . . . . ?
C4 N12 B00X N14 116.2(8) . . . . ?
C4 N12 B00X N16 -122.9(8) . . . . ?
C6 C7 C8 C9 -178.8(9) . . . . ?
B00X N14 C9 C8 175.2(8) . . . . ?
B00X N14 C9 C10 -3.2(14) . . . . ?
B00X N16 N15 W1 10.3(7) . . . . ?
B00X N16 N15 C12 -175.0(6) . . . . ?
B00X N16 C14 C13 173.9(7) . . . . ?
B00X N16 C14 C15 -5.8(12) . . . . ?
B00X N12 C4 C3 176.4(8) . . . . ?
B00X N12 C4 C5 -4.4(13) . . . . ?
C10 C9 C8 C7 179.8(9) . . . . ?
C16 Si1 N1 Fe3 178.0(5) . . . . ?
C16 Si1 N1 Fe2 58.3(6) . . . . ?
C16 Si1 N1 Fe1 -64.3(6) . . . . ?
C18 Si1 N1 Fe3 -62.0(5) . . . . ?
C18 Si1 N1 Fe2 178.4(5) . . . . ?
C18 Si1 N1 Fe1 55.8(6) . . . . ?
C15 C14 C13 C12 -178.4(8) . . . . ?
C5 C4 C3 C2 179.5(9) . . . . ?
C17 Si1 N1 Fe3 56.9(5) . . . . ?
C17 Si1 N1 Fe2 -62.7(5) . . . . ?
C17 Si1 N1 Fe1 174.7(5) . . . . ?
C22 N17 C34 C28 -175.3(18) . . . . ?
C22 N17 C19 C31 -43(2) . . . . ?
C22 N17 C24 C26 45(2) . . . . ?
C34 N17 C22 C20 -172.0(15) . . . . ?
C34 N17 C19 C31 61(2) . . . . ?
C34 N17 C24 C26 -58(2) . . . . ?
C33 N17 C27 C29 71(3) . . . . ?
C33 N17 C30 C21 -98(2) . . . . ?
C19 N17 C22 C20 -62(2) . . . . ?
C19 N17 C34 C28 59(2) . . . . ?
C19 N17 C24 C26 -166.9(17) . . . . ?
C23 N17 C27 C29 -101(3) . . . . ?
C23 N17 C30 C21 77(3) . . . . ?
C27 N17 C33 C32 -128(3) . . . . ?
C27 N17 C23 C25 -50(2) . . . . ?
C27 N17 C30 C21 171(2) . . . . ?
C24 N17 C22 C20 80.0(18) . . . . ?
C24 N17 C34 C28 -50(2) . . . . ?
C24 N17 C19 C31 169.1(19) . . . . ?
C30 N17 C33 C32 136(3) . . . . ?
C30 N17 C23 C25 46(2) . . . . ?
C30 N17 C27 C29 163(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 26.7 0.0 ?
2 0.000 0.000 0.500 393.9 72.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zhy71_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239195'
loop_
_audit_author_name
_audit_author_address
'HongYing Zhang'
;NanjingNormalUniversity
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H67 B Fe3 N13 S3 Si W, C24 H20 B'
_chemical_formula_sum            'C63 H87 B2 Fe3 N13 S3 Si W'
_chemical_formula_weight         1523.74
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.87(14)
_cell_length_b                   31.70(9)
_cell_length_c                   25.83(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.78(05)
_cell_angle_gamma                90
_cell_volume                     15308(129)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.540
_cell_measurement_theta_min      2.211
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.6475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            149896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                22746
_reflns_number_total             35042
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1590
_refine_ls_number_reflns         35042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0006P)²+61.0186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C01P(H01A,H01B,H01C)
2.b Ternary CH refined with riding coordinates:
 B3(H3), B1(H1A)
2.c Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C01U(H01U), C01V(H01V), C01X(H01X), C022(H022), C025(H025),
 C027(H027), C028(H028), C02G(H11), C02H(H12), C02N(H02), C02Q(H13), C02R(H14),
 C02T(H15), C02U(H24), C032(H032), C033(H033), C034(H034), C036(H036),
 C03C(H16), C03D(H03P), C03H(H25), C03I(H26), C03L(H27), C03Q(H28), C03U(H17),
 C03V(H18), C03X(H19), C03Z(H29), C041(H041), C043(H043), C044(H044),
 C045(H045), C046(H046), C047(H047), C048(H048), C049(H049), C04B(H30),
 C04D(H20), C04G(H31), C04I(H32), C04L(H21), C04M(H22), C04N(H23), C04O(H33),
 C04P(H34)
2.d Idealised Me refined as rotating group:
 C01Z(H01D,H01E,H01F), C023(H02V,H02W,H02X), C02A(H02A,H02B,H02C), C02C(H02Y,H,
 HA), C02E(H02D,H02E,H02F), C02F(H02Z,HB,HC), C02L(H02G,H02H,H02I), C02O(H02J,
 H02K,H02L), C02P(H02M,H02N,H02O), C02W(H1,HD,HE), C02X(H02P,H02Q,H02R),
 C02Z(H02S,H02T,H02U), C030(H03A,H03B,H03C), C031(H03W,H03X,H03Y), C035(H03D,
 H03E,H03F), C037(H03G,H03H,H03I), C038(H03J,H03K,H03L), C039(H03Z,HF,HG),
 C03A(H03M,H03N,H03O), C03F(H03,HH,HI), C03G(H2,HJ,HK), C03J(H4,HL,HM), C03M(H5,
 HN,HO), C03N(H03Q,H03R,H03S), C03O(H6,HP,HQ), C03P(H7,HR,HS), C03S(H8,HT,HU),
 C03T(H9,HV,HW), C03Y(H03T,H03U,H03V), C040(H04P,H04Q,H04R), C042(H04S,H04T,
 H04U), C04A(H04A,H04B,H04C), C04C(H04D,H04E,H04F), C04E(H04G,H04H,H04I),
 C04F(H04V,H04W,H04X), C04H(H04J,H04K,H04L), C04J(H04M,H04N,H04O), C04K(H04Y,HX,
 HY), C04Q(H04Z,HZ,H35), C04R(H04,H36,H37), C04S(H10,H38,H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W2 W 0.52984(2) 0.69574(2) 0.46077(2) 0.03518(6) Uani 1 1 d . . . . .
W1 W 0.05162(2) 0.68458(2) 0.51532(2) 0.03989(6) Uani 1 1 d . . . . .
Fe6 Fe 0.50566(4) 0.71806(2) 0.55520(3) 0.03661(18) Uani 1 1 d . . . . .
Fe5 Fe 0.63465(4) 0.72038(3) 0.55601(3) 0.03845(18) Uani 1 1 d . . . . .
Fe4 Fe 0.54427(4) 0.77603(2) 0.50283(3) 0.03992(19) Uani 1 1 d . . . . .
Fe3 Fe -0.05488(4) 0.70139(3) 0.41759(3) 0.0424(2) Uani 1 1 d . . . . .
Fe2 Fe 0.03523(4) 0.76014(3) 0.46038(3) 0.0446(2) Uani 1 1 d . . . . .
Fe1 Fe 0.07361(4) 0.69623(3) 0.41685(3) 0.0448(2) Uani 1 1 d . . . . .
S6 S 0.43922(7) 0.73997(4) 0.46866(6) 0.0403(3) Uani 1 1 d . . . . .
S5 S 0.56800(7) 0.66062(4) 0.54514(6) 0.0404(3) Uani 1 1 d . . . . .
S4 S 0.62427(7) 0.74316(5) 0.47046(6) 0.0427(3) Uani 1 1 d . . . . .
S2 S -0.04298(8) 0.73271(5) 0.49901(6) 0.0454(4) Uani 1 1 d . . . . .
S1 S 0.14033(8) 0.72556(5) 0.49869(6) 0.0477(4) Uani 1 1 d . . . . .
S3 S 0.01297(8) 0.64181(5) 0.43695(6) 0.0470(4) Uani 1 1 d . . . . .
Si2 Si 0.60517(10) 0.79140(6) 0.63849(7) 0.0549(5) Uani 1 1 d . . . . .
Si1 Si -0.02675(10) 0.76471(7) 0.32479(7) 0.0610(5) Uani 1 1 d . . . . .
N14 N 0.5788(2) 0.76087(13) 0.57992(17) 0.0402(11) Uani 1 1 d . . . . .
N20 N 0.4453(2) 0.64449(14) 0.43190(18) 0.0411(11) Uani 1 1 d . . . . .
N19 N 0.4400(2) 0.62212(14) 0.38482(19) 0.0427(11) Uani 1 1 d . . . . .
N26 N 0.4576(2) 0.67430(14) 0.64284(18) 0.0406(11) Uani 1 1 d . . . . .
N7 N 0.1392(3) 0.63651(16) 0.5528(2) 0.0496(12) Uani 1 1 d . . . . .
N6 N 0.1502(3) 0.62192(15) 0.6054(2) 0.0488(12) Uani 1 1 d . . . . .
N25 N 0.3812(2) 0.72042(14) 0.60180(17) 0.0384(10) Uani 1 1 d . . . . .
N15 N 0.5620(2) 0.62959(14) 0.38005(19) 0.0449(12) Uani 1 1 d . . . . .
N23 N 0.7999(2) 0.72939(17) 0.60210(19) 0.0487(12) Uani 1 1 d . . . . .
N17 N 0.4681(2) 0.68078(15) 0.33125(18) 0.0441(11) Uani 1 1 d . . . . .
N3 N 0.0898(2) 0.71137(15) 0.60309(17) 0.0407(11) Uani 1 1 d . . . . .
N5 N -0.0074(3) 0.64027(16) 0.5532(2) 0.0513(13) Uani 1 1 d . . . . .
N18 N 0.4898(2) 0.71245(15) 0.36934(18) 0.0444(12) Uani 1 1 d . . . . .
N16 N 0.5924(2) 0.64750(15) 0.4310(2) 0.0466(12) Uani 1 1 d . . . . .
N13 N -0.2206(2) 0.71147(16) 0.37029(19) 0.0464(12) Uani 1 1 d . . . . .
N24 N 0.7649(2) 0.68320(16) 0.64656(18) 0.0461(12) Uani 1 1 d . . . . .
N21 N 0.5715(3) 0.86769(16) 0.4745(2) 0.0577(14) Uani 1 1 d . . . . .
N4 N 0.0252(3) 0.62515(15) 0.6057(2) 0.0495(12) Uani 1 1 d . . . . .
N12 N -0.1837(3) 0.66735(15) 0.32427(19) 0.0460(12) Uani 1 1 d . . . . .
N1 N -0.0005(2) 0.73755(16) 0.38625(19) 0.0485(12) Uani 1 1 d . . . . .
N2 N 0.1104(2) 0.68335(16) 0.64683(18) 0.0481(12) Uani 1 1 d . . . . .
N9 N 0.1928(3) 0.69422(18) 0.3657(2) 0.0531(13) Uani 1 1 d . . . . .
C013 C 0.1025(3) 0.7494(2) 0.6255(2) 0.0458(14) Uani 1 1 d . . . . .
N22 N 0.4734(3) 0.86375(15) 0.4899(2) 0.0535(13) Uani 1 1 d . . . . .
C6 C 0.4459(3) 0.70553(17) 0.6052(2) 0.0375(13) Uani 1 1 d . . . . .
N8 N 0.1190(3) 0.64546(19) 0.3316(2) 0.0590(14) Uani 1 1 d . . . . .
C5 C 0.7404(3) 0.71229(19) 0.6060(2) 0.0449(14) Uani 1 1 d . . . . .
C018 C -0.2806(3) 0.6962(2) 0.3290(2) 0.0449(14) Uani 1 1 d . . . . .
C019 C 0.3519(3) 0.69892(19) 0.6359(2) 0.0426(14) Uani 1 1 d . . . . .
N10 N -0.0021(4) 0.85381(19) 0.4636(2) 0.0717(17) Uani 1 1 d . . . . .
N11 N 0.1047(3) 0.84849(18) 0.4647(2) 0.0618(15) Uani 1 1 d . . . . .
C01C C 0.3915(3) 0.59132(19) 0.3778(3) 0.0539(16) Uani 1 1 d . . . . .
C01D C 0.4002(3) 0.66946(19) 0.6614(2) 0.0452(14) Uani 1 1 d . . . . .
C01E C 0.8607(3) 0.7109(2) 0.6383(2) 0.0539(17) Uani 1 1 d . . . . .
C01F C -0.2568(3) 0.66901(19) 0.3004(2) 0.0490(15) Uani 1 1 d . . . . .
C3 C -0.1597(3) 0.69351(18) 0.3678(2) 0.0420(13) Uani 1 1 d . . . . .
C1 C 0.1304(3) 0.6780(2) 0.3670(2) 0.0518(16) Uani 1 1 d . . . . .
C01I C 0.4389(3) 0.6968(2) 0.2810(2) 0.0549(16) Uani 1 1 d . . . . .
C01J C 0.3654(3) 0.5933(2) 0.4198(3) 0.0568(17) Uani 1 1 d . . . . .
H01J H 0.331045 0.575652 0.425317 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5294(4) 0.83999(19) 0.4892(2) 0.0513(16) Uani 1 1 d . . . . .
C01L C 0.4756(3) 0.74882(19) 0.3409(2) 0.0462(14) Uani 1 1 d . . . . .
C01M C 0.6941(4) 0.54652(18) 0.7261(2) 0.0526(16) Uani 1 1 d . . . . .
C01N C 0.3993(3) 0.62642(19) 0.4526(2) 0.0477(15) Uani 1 1 d . . . . .
C2 C 0.0475(4) 0.8251(2) 0.4626(2) 0.0562(17) Uani 1 1 d . . . . .
C01P C 0.3453(3) 0.7541(2) 0.5648(3) 0.0549(16) Uani 1 1 d . . . . .
H01A H 0.337412 0.777470 0.585680 0.082 Uiso 1 1 d R U . . .
H01B H 0.300152 0.744120 0.540190 0.082 Uiso 1 1 d R U . . .
H01C H 0.374502 0.763070 0.543850 0.082 Uiso 1 1 d R U . . .
C01Q C 0.7271(3) 0.59828(19) 0.8075(2) 0.0498(15) Uani 1 1 d . . . . .
C01R C 0.2066(3) 0.5958(2) 0.6207(3) 0.0576(17) Uani 1 1 d . . . . .
C01S C -0.1941(4) 0.4918(2) 0.1436(3) 0.0581(17) Uani 1 1 d . . . . .
C01T C 0.6103(3) 0.6052(2) 0.3681(3) 0.0541(16) Uani 1 1 d . . . . .
C01U C 0.4428(3) 0.7396(2) 0.2859(3) 0.0605(18) Uani 1 1 d . . . . .
H01U H 0.426353 0.759056 0.257356 0.073 Uiso 1 1 calc R U . . .
C01V C -0.0819(4) 0.5982(2) 0.5764(3) 0.0661(19) Uani 1 1 d . . . . .
H01V H -0.123149 0.583562 0.574685 0.079 Uiso 1 1 calc R U . . .
C01W C -0.1814(3) 0.57683(19) 0.1544(2) 0.0496(15) Uani 1 1 d . . . . .
C01X C 0.1307(3) 0.7463(2) 0.6814(3) 0.0594(17) Uani 1 1 d . . . . .
H01X H 0.144265 0.768604 0.706255 0.071 Uiso 1 1 calc R U . . .
C01Y C 0.8380(3) 0.6821(2) 0.6662(3) 0.0540(16) Uani 1 1 d . . . . .
C01Z C 0.4929(4) 0.79105(19) 0.3651(3) 0.0629(19) Uani 1 1 d . . . . .
H01D H 0.470444 0.795132 0.392232 0.094 Uiso 1 1 calc R U . . .
H01E H 0.475876 0.811927 0.336696 0.094 Uiso 1 1 calc R U . . .
H01F H 0.543841 0.793718 0.382033 0.094 Uiso 1 1 calc R U . . .
C020 C 0.5425(4) 0.9077(2) 0.4661(3) 0.069(2) Uani 1 1 d . . . . .
C021 C 0.4814(4) 0.9057(2) 0.4762(3) 0.0632(19) Uani 1 1 d . . . . .
C022 C 0.8013(4) 0.5999(2) 0.8329(3) 0.0598(17) Uani 1 1 d . . . . .
H022 H 0.826267 0.574519 0.839953 0.072 Uiso 1 1 calc R U . . .
C023 C 0.0857(4) 0.7897(2) 0.5938(3) 0.0630(18) Uani 1 1 d . . . . .
H02V H 0.108656 0.789774 0.566510 0.095 Uiso 1 1 calc R U . . .
H02W H 0.102758 0.813026 0.618370 0.095 Uiso 1 1 calc R U . . .
H02X H 0.034888 0.792059 0.576038 0.095 Uiso 1 1 calc R U . . .
C024 C 0.7207(3) 0.51578(19) 0.8285(3) 0.0520(16) Uani 1 1 d . . . . .
C025 C -0.2532(3) 0.5833(2) 0.1246(3) 0.0553(16) Uani 1 1 d . . . . .
H025 H -0.282929 0.559877 0.114556 0.066 Uiso 1 1 calc R U . . .
C026 C -0.0676(4) 0.5245(2) 0.1709(3) 0.0553(17) Uani 1 1 d . . . . .
C027 C -0.1418(3) 0.6138(2) 0.1685(2) 0.0548(16) Uani 1 1 d . . . . .
H027 H -0.093544 0.611776 0.189567 0.066 Uiso 1 1 calc R U . . .
C028 C 0.6955(4) 0.6380(2) 0.7971(2) 0.0565(17) Uani 1 1 d . . . . .
H028 H 0.646277 0.639448 0.779179 0.068 Uiso 1 1 calc R U . . .
C029 C -0.0195(4) 0.5994(2) 0.6194(3) 0.0621(18) Uani 1 1 d . . . . .
C02A C 0.3874(4) 0.6400(2) 0.5034(3) 0.0635(19) Uani 1 1 d . . . . .
H02A H 0.431794 0.639243 0.533580 0.095 Uiso 1 1 calc R U . . .
H02B H 0.353623 0.621445 0.510913 0.095 Uiso 1 1 calc R U . . .
H02C H 0.368845 0.668281 0.498820 0.095 Uiso 1 1 calc R U . . .
C02B C 0.1895(3) 0.6181(2) 0.5374(3) 0.0608(18) Uani 1 1 d . . . . .
C02C C -0.1374(3) 0.6405(2) 0.3054(3) 0.0604(18) Uani 1 1 d . . . . .
H02Y H -0.153278 0.611755 0.303817 0.091 Uiso 1 1 calc R U . . .
H H -0.089152 0.642581 0.330408 0.091 Uiso 1 1 calc R U . . .
HA H -0.139169 0.649334 0.269384 0.091 Uiso 1 1 calc R U . . .
C02D C -0.0723(3) 0.6231(2) 0.5357(3) 0.0588(17) Uani 1 1 d . . . . .
C02E C 0.5215(3) 0.6484(2) 0.6622(3) 0.0646(19) Uani 1 1 d . . . . .
H02D H 0.509961 0.619982 0.649471 0.097 Uiso 1 1 calc R U . . .
H02E H 0.539733 0.648661 0.701722 0.097 Uiso 1 1 calc R U . . .
H02F H 0.557043 0.659419 0.648327 0.097 Uiso 1 1 calc R U . . .
C02F C -0.2233(3) 0.7435(2) 0.4096(3) 0.069(2) Uani 1 1 d . . . . .
H02Z H -0.236845 0.769977 0.391058 0.104 Uiso 1 1 calc R U . . .
HB H -0.176995 0.746127 0.437464 0.104 Uiso 1 1 calc R U . . .
HC H -0.257725 0.735490 0.426410 0.104 Uiso 1 1 calc R U . . .
C02G C 0.7327(4) 0.6750(2) 0.8116(3) 0.0652(19) Uani 1 1 d . . . . .
H11 H 0.708550 0.700594 0.803754 0.078 Uiso 1 1 calc R U . . .
C02H C 0.8394(4) 0.6364(2) 0.8479(3) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.888749 0.635418 0.865099 0.084 Uiso 1 1 calc R U . . .
C02I C 0.6600(3) 0.6330(2) 0.4499(3) 0.0572(17) Uani 1 1 d . . . . .
B3 B 0.4828(4) 0.6348(2) 0.3482(3) 0.0466(17) Uani 1 1 d . . . . .
H3 H 0.469215 0.616908 0.315401 0.056 Uiso 1 1 calc R U . . .
C02K C -0.1428(4) 0.53080(19) 0.2416(3) 0.0624(19) Uani 1 1 d . . . . .
C02L C 0.7122(4) 0.6429(3) 0.5059(3) 0.082(2) Uani 1 1 d . . . . .
H02G H 0.726995 0.671809 0.507046 0.123 Uiso 1 1 calc R U . . .
H02H H 0.753165 0.624831 0.513452 0.123 Uiso 1 1 calc R U . . .
H02I H 0.689739 0.638362 0.533005 0.123 Uiso 1 1 calc R U . . .
C02M C 0.2196(4) 0.6718(2) 0.3311(3) 0.0606(19) Uani 1 1 d . . . . .
C02N C 0.2321(4) 0.5930(2) 0.5791(3) 0.069(2) Uani 1 1 d . . . . .
H02 H 0.271309 0.577233 0.578529 0.082 Uiso 1 1 calc R U . . .
C02O C 0.6396(4) 0.8574(2) 0.4691(3) 0.076(2) Uani 1 1 d . . . . .
H02J H 0.676777 0.873214 0.495574 0.114 Uiso 1 1 calc R U . . .
H02K H 0.638650 0.864485 0.432665 0.114 Uiso 1 1 calc R U . . .
H02L H 0.648750 0.827815 0.475349 0.114 Uiso 1 1 calc R U . . .
C02P C 0.2815(3) 0.7089(2) 0.6401(3) 0.066(2) Uani 1 1 d . . . . .
H02M H 0.282740 0.736746 0.655085 0.099 Uiso 1 1 calc R U . . .
H02N H 0.270309 0.688801 0.663666 0.099 Uiso 1 1 calc R U . . .
H02O H 0.245719 0.707827 0.604147 0.099 Uiso 1 1 calc R U . . .
C02Q C 0.7572(4) 0.5319(2) 0.7219(3) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.793329 0.523835 0.753957 0.087 Uiso 1 1 calc R U . . .
C02R C 0.8048(4) 0.6744(2) 0.8376(3) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.830166 0.699478 0.848144 0.084 Uiso 1 1 calc R U . . .
C02S C 0.1352(4) 0.7046(2) 0.6939(3) 0.0608(18) Uani 1 1 d . . . . .
C02T C 0.6434(4) 0.5576(2) 0.6767(3) 0.0620(18) Uani 1 1 d . . . . .
H15 H 0.599614 0.568016 0.676737 0.074 Uiso 1 1 calc R U . . .
C02U C -0.2406(4) 0.6575(2) 0.1231(3) 0.0607(18) Uani 1 1 d . . . . .
H24 H -0.259836 0.684147 0.112150 0.073 Uiso 1 1 calc R U . . .
C02V C 0.6012(4) 0.5555(2) 0.7839(3) 0.0556(16) Uani 1 1 d . . . . .
C02W C -0.3542(3) 0.7094(2) 0.3247(3) 0.0633(18) Uani 1 1 d . . . . .
H1 H -0.362128 0.702963 0.358518 0.095 Uiso 1 1 calc R U . . .
HD H -0.388406 0.694529 0.294979 0.095 Uiso 1 1 calc R U . . .
HE H -0.359443 0.739197 0.317961 0.095 Uiso 1 1 calc R U . . .
C02X C 0.9348(3) 0.7231(3) 0.6408(3) 0.089(3) Uani 1 1 d . . . . .
H02P H 0.940916 0.716472 0.606370 0.133 Uiso 1 1 calc R U . . .
H02Q H 0.969301 0.707855 0.669881 0.133 Uiso 1 1 calc R U . . .
H02R H 0.941390 0.752851 0.647601 0.133 Uiso 1 1 calc R U . . .
C02Y C 0.1738(4) 0.6411(3) 0.3098(3) 0.0634(19) Uani 1 1 d . . . . .
C02Z C 0.3723(4) 0.5616(2) 0.3306(3) 0.074(2) Uani 1 1 d . . . . .
H02S H 0.357890 0.577295 0.296842 0.112 Uiso 1 1 calc R U . . .
H02T H 0.333609 0.543912 0.331704 0.112 Uiso 1 1 calc R U . . .
H02U H 0.413012 0.544481 0.332866 0.112 Uiso 1 1 calc R U . . .
C030 C 0.3970(4) 0.6356(2) 0.7000(3) 0.0650(19) Uani 1 1 d . . . . .
H03A H 0.396464 0.608677 0.682956 0.098 Uiso 1 1 calc R U . . .
H03B H 0.354273 0.638820 0.709156 0.098 Uiso 1 1 calc R U . . .
H03C H 0.438061 0.637508 0.732835 0.098 Uiso 1 1 calc R U . . .
C031 C 0.1715(4) 0.8321(2) 0.4638(3) 0.081(2) Uani 1 1 d . . . . .
H03W H 0.169681 0.801885 0.463033 0.121 Uiso 1 1 calc R U . . .
H03X H 0.209338 0.841336 0.496055 0.121 Uiso 1 1 calc R U . . .
H03Y H 0.180166 0.842270 0.431570 0.121 Uiso 1 1 calc R U . . .
C032 C 0.5782(4) 0.5793(2) 0.8198(3) 0.0656(19) Uani 1 1 d . . . . .
H032 H 0.610565 0.597690 0.843697 0.079 Uiso 1 1 calc R U . . .
C033 C -0.2826(4) 0.6224(2) 0.1093(3) 0.0614(18) Uani 1 1 d . . . . .
H033 H -0.331121 0.625015 0.089419 0.074 Uiso 1 1 calc R U . . .
C034 C -0.1702(4) 0.6529(2) 0.1531(3) 0.0603(18) Uani 1 1 d . . . . .
H034 H -0.141158 0.676614 0.163218 0.072 Uiso 1 1 calc R U . . .
C035 C 0.4123(4) 0.8481(2) 0.5024(3) 0.073(2) Uani 1 1 d . . . . .
H03D H 0.371703 0.846470 0.469155 0.110 Uiso 1 1 calc R U . . .
H03E H 0.401727 0.866918 0.527779 0.110 Uiso 1 1 calc R U . . .
H03F H 0.422804 0.820574 0.518588 0.110 Uiso 1 1 calc R U . . .
C036 C 0.7241(4) 0.4750(2) 0.8116(3) 0.078(2) Uani 1 1 d . . . . .
H036 H 0.707465 0.469136 0.774083 0.093 Uiso 1 1 calc R U . . .
C037 C 0.8013(4) 0.7636(2) 0.5652(3) 0.075(2) Uani 1 1 d . . . . .
H03G H 0.753232 0.771437 0.543775 0.112 Uiso 1 1 calc R U . . .
H03H H 0.826180 0.754661 0.541034 0.112 Uiso 1 1 calc R U . . .
H03I H 0.825499 0.787490 0.586242 0.112 Uiso 1 1 calc R U . . .
C038 C 0.7210(4) 0.6560(2) 0.6668(3) 0.068(2) Uani 1 1 d . . . . .
H03J H 0.671609 0.663648 0.649960 0.102 Uiso 1 1 calc R U . . .
H03K H 0.734594 0.658929 0.706002 0.102 Uiso 1 1 calc R U . . .
H03L H 0.727520 0.627189 0.657903 0.102 Uiso 1 1 calc R U . . .
C039 C 0.2875(4) 0.6838(3) 0.3219(3) 0.082(2) Uani 1 1 d . . . . .
H03Z H 0.282289 0.711145 0.305208 0.124 Uiso 1 1 calc R U . . .
HF H 0.297966 0.663419 0.298174 0.124 Uiso 1 1 calc R U . . .
HG H 0.325972 0.684332 0.356591 0.124 Uiso 1 1 calc R U . . .
C03A C 0.4097(4) 0.6709(3) 0.2302(3) 0.086(3) Uani 1 1 d . . . . .
H03M H 0.448352 0.657595 0.222030 0.130 Uiso 1 1 calc R U . . .
H03N H 0.383509 0.688674 0.200058 0.130 Uiso 1 1 calc R U . . .
H03O H 0.378370 0.649642 0.235798 0.130 Uiso 1 1 calc R U . . .
C03B C 0.0239(6) 0.8947(2) 0.4664(3) 0.082(2) Uani 1 1 d . . . . .
C03C C 0.7467(4) 0.5215(2) 0.8848(3) 0.0631(18) Uani 1 1 d . . . . .
H16 H 0.745314 0.548461 0.898592 0.076 Uiso 1 1 calc R U . . .
C03D C 0.6722(4) 0.6073(2) 0.4113(3) 0.068(2) Uani 1 1 d . . . . .
H03P H 0.714939 0.593774 0.414215 0.081 Uiso 1 1 calc R U . . .
C03E C 0.0905(5) 0.8912(2) 0.4675(3) 0.075(2) Uani 1 1 d . . . . .
C03F C 0.0024(4) 0.5767(2) 0.6735(3) 0.083(2) Uani 1 1 d . . . . .
H03 H -0.037949 0.561727 0.676810 0.124 Uiso 1 1 calc R U . . .
HH H 0.019036 0.596825 0.702906 0.124 Uiso 1 1 calc R U . . .
HI H 0.040010 0.557161 0.675453 0.124 Uiso 1 1 calc R U . . .
C03G C 0.1968(4) 0.6233(3) 0.4823(3) 0.082(2) Uani 1 1 d . . . . .
H2 H 0.151851 0.617330 0.454270 0.122 Uiso 1 1 calc R U . . .
HJ H 0.232519 0.604147 0.478874 0.122 Uiso 1 1 calc R U . . .
HK H 0.210863 0.651737 0.478347 0.122 Uiso 1 1 calc R U . . .
C03H C -0.0395(4) 0.5486(2) 0.1384(3) 0.0676(19) Uani 1 1 d . . . . .
H25 H -0.066483 0.571164 0.119342 0.081 Uiso 1 1 calc R U . . .
C03I C -0.2214(4) 0.4914(2) 0.0870(3) 0.076(2) Uani 1 1 d . . . . .
H26 H -0.214647 0.515173 0.068202 0.091 Uiso 1 1 calc R U . . .
C03J C 0.0447(4) 0.7994(2) 0.3207(3) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.052899 0.821172 0.347930 0.123 Uiso 1 1 calc R U . . .
HL H 0.030942 0.811915 0.284751 0.123 Uiso 1 1 calc R U . . .
HM H 0.087682 0.783303 0.327158 0.123 Uiso 1 1 calc R U . . .
B2 B -0.1451(4) 0.5310(2) 0.1780(3) 0.0533(18) Uani 1 1 d . . . . .
C03L C -0.0237(4) 0.4906(2) 0.1964(3) 0.076(2) Uani 1 1 d . . . . .
H27 H -0.039453 0.472441 0.218156 0.091 Uiso 1 1 calc R U . . .
C03M C -0.2958(4) 0.6429(2) 0.2513(3) 0.072(2) Uani 1 1 d . . . . .
H5 H -0.282112 0.651490 0.220617 0.108 Uiso 1 1 calc R U . . .
HN H -0.346421 0.646715 0.242387 0.108 Uiso 1 1 calc R U . . .
HO H -0.283999 0.613699 0.259247 0.108 Uiso 1 1 calc R U . . .
C03N C 0.5926(4) 0.5809(3) 0.3158(3) 0.084(2) Uani 1 1 d . . . . .
H03Q H 0.633664 0.564860 0.315864 0.126 Uiso 1 1 calc R U . . .
H03R H 0.579288 0.600029 0.285234 0.126 Uiso 1 1 calc R U . . .
H03S H 0.553575 0.562056 0.312676 0.126 Uiso 1 1 calc R U . . .
C03O C -0.1261(4) 0.6287(3) 0.4803(3) 0.083(2) Uani 1 1 d . . . . .
H6 H -0.166846 0.611173 0.476745 0.125 Uiso 1 1 calc R U . . .
HP H -0.105617 0.620824 0.452938 0.125 Uiso 1 1 calc R U . . .
HQ H -0.140773 0.657684 0.475243 0.125 Uiso 1 1 calc R U . . .
C03P C 0.2319(4) 0.5750(2) 0.6761(3) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.271700 0.556941 0.678828 0.125 Uiso 1 1 calc R U . . .
HR H 0.193754 0.558649 0.680826 0.125 Uiso 1 1 calc R U . . .
HS H 0.246526 0.596257 0.704261 0.125 Uiso 1 1 calc R U . . .
C03Q C -0.0806(5) 0.5335(2) 0.2873(3) 0.082(2) Uani 1 1 d . . . . .
H28 H -0.036737 0.534145 0.281821 0.098 Uiso 1 1 calc R U . . .
B1 B 0.1027(4) 0.6356(2) 0.6373(3) 0.0534(19) Uani 1 1 d . . . . .
H1A H 0.117564 0.621083 0.672920 0.064 Uiso 1 1 calc R U . . .
C03S C 0.2295(4) 0.7297(2) 0.3987(3) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.198117 0.743400 0.414692 0.103 Uiso 1 1 calc R U . . .
HT H 0.243332 0.749308 0.375863 0.103 Uiso 1 1 calc R U . . .
HU H 0.271307 0.719815 0.427453 0.103 Uiso 1 1 calc R U . . .
C03T C 0.0576(4) 0.6175(3) 0.3181(3) 0.089(3) Uani 1 1 d . . . . .
H9 H 0.027197 0.625812 0.338267 0.133 Uiso 1 1 calc R U . . .
HV H 0.073669 0.589062 0.327608 0.133 Uiso 1 1 calc R U . . .
HW H 0.031458 0.619100 0.279324 0.133 Uiso 1 1 calc R U . . .
C03U C 0.7745(4) 0.4896(3) 0.9214(3) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.791455 0.495210 0.958955 0.096 Uiso 1 1 calc R U . . .
C03V C 0.5099(4) 0.5772(3) 0.8220(3) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.497678 0.593893 0.847083 0.090 Uiso 1 1 calc R U . . .
B4 B 0.6846(4) 0.5543(2) 0.7860(3) 0.0528(19) Uani 1 1 d . . . . .
C03X C 0.5496(4) 0.5291(2) 0.7501(3) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.561478 0.511791 0.725432 0.096 Uiso 1 1 calc R U . . .
C03Y C 0.8791(4) 0.6518(3) 0.7094(3) 0.083(2) Uani 1 1 d . . . . .
H03T H 0.867078 0.656036 0.742034 0.124 Uiso 1 1 calc R U . . .
H03U H 0.929365 0.656435 0.717613 0.124 Uiso 1 1 calc R U . . .
H03V H 0.867210 0.623499 0.696364 0.124 Uiso 1 1 calc R U . . .
C03Z C 0.0256(4) 0.5412(3) 0.1325(3) 0.076(2) Uani 1 1 d . . . . .
H29 H 0.041559 0.558658 0.110187 0.091 Uiso 1 1 calc R U . . .
C040 C 0.1636(5) 0.6839(3) 0.7489(3) 0.100(3) Uani 1 1 d . . . . .
H04P H 0.187855 0.704462 0.776179 0.149 Uiso 1 1 calc R U . . .
H04Q H 0.196575 0.662038 0.747911 0.149 Uiso 1 1 calc R U . . .
H04R H 0.124777 0.671905 0.758148 0.149 Uiso 1 1 calc R U . . .
C041 C 0.7174(6) 0.5394(3) 0.6251(3) 0.090(3) Uani 1 1 d . . . . .
H041 H 0.724496 0.536861 0.591441 0.107 Uiso 1 1 calc R U . . .
C042 C 0.1452(5) 0.9246(3) 0.4701(3) 0.116(4) Uani 1 1 d . . . . .
H04S H 0.187751 0.919198 0.500859 0.173 Uiso 1 1 calc R U . . .
H04T H 0.126377 0.951762 0.474256 0.173 Uiso 1 1 calc R U . . .
H04U H 0.156423 0.924083 0.436726 0.173 Uiso 1 1 calc R U . . .
C043 C 0.0665(4) 0.5086(3) 0.1592(4) 0.085(3) Uani 1 1 d . . . . .
H043 H 0.110993 0.503862 0.155800 0.102 Uiso 1 1 calc R U . . .
C044 C -0.1454(9) 0.5340(3) 0.3493(5) 0.128(5) Uani 1 1 d . . . . .
H044 H -0.146227 0.534118 0.385078 0.154 Uiso 1 1 calc R U . . .
C045 C 0.4609(5) 0.5513(3) 0.7884(4) 0.082(2) Uani 1 1 d . . . . .
H045 H 0.414843 0.549667 0.789913 0.099 Uiso 1 1 calc R U . . .
C046 C 0.0423(4) 0.4829(3) 0.1907(4) 0.088(3) Uani 1 1 d . . . . .
H046 H 0.069741 0.460126 0.208646 0.105 Uiso 1 1 calc R U . . .
C047 C 0.6550(5) 0.5540(2) 0.6274(3) 0.078(2) Uani 1 1 d . . . . .
H047 H 0.619034 0.561824 0.595117 0.093 Uiso 1 1 calc R U . . .
C048 C -0.2583(5) 0.4577(3) 0.0564(4) 0.096(3) Uani 1 1 d . . . . .
H048 H -0.277069 0.459229 0.018256 0.115 Uiso 1 1 calc R U . . .
C049 C -0.2053(5) 0.5300(2) 0.2540(4) 0.085(2) Uani 1 1 d . . . . .
H049 H -0.248439 0.527657 0.225106 0.102 Uiso 1 1 calc R U . . .
C04A C 0.5311(5) 0.8247(3) 0.6437(3) 0.103(3) Uani 1 1 d . . . . .
H04A H 0.520763 0.846439 0.616242 0.155 Uiso 1 1 calc R U . . .
H04B H 0.544924 0.837304 0.679558 0.155 Uiso 1 1 calc R U . . .
H04C H 0.489373 0.807585 0.637960 0.155 Uiso 1 1 calc R U . . .
C04B C -0.2052(5) 0.4551(2) 0.1682(4) 0.091(3) Uani 1 1 d . . . . .
H30 H -0.188495 0.453666 0.206426 0.109 Uiso 1 1 calc R U . . .
C04C C 0.5767(5) 0.9440(2) 0.4479(4) 0.106(3) Uani 1 1 d . . . . .
H04D H 0.547436 0.968703 0.444408 0.158 Uiso 1 1 calc R U . . .
H04E H 0.581529 0.937642 0.413016 0.158 Uiso 1 1 calc R U . . .
H04F H 0.623094 0.949173 0.474612 0.158 Uiso 1 1 calc R U . . .
C04D C 0.4807(5) 0.5274(3) 0.7519(4) 0.094(3) Uani 1 1 d . . . . .
H20 H 0.447315 0.509665 0.727811 0.113 Uiso 1 1 calc R U . . .
C04E C 0.4257(4) 0.9384(2) 0.4742(3) 0.097(3) Uani 1 1 d . . . . .
H04G H 0.423080 0.942175 0.510332 0.145 Uiso 1 1 calc R U . . .
H04H H 0.380078 0.929293 0.449491 0.145 Uiso 1 1 calc R U . . .
H04I H 0.438477 0.964682 0.461459 0.145 Uiso 1 1 calc R U . . .
C04F C -0.0734(5) 0.8442(3) 0.4627(4) 0.103(3) Uani 1 1 d . . . . .
H04V H -0.081157 0.814326 0.458921 0.155 Uiso 1 1 calc R U . . .
H04W H -0.107572 0.858406 0.432271 0.155 Uiso 1 1 calc R U . . .
H04X H -0.078870 0.853539 0.496456 0.155 Uiso 1 1 calc R U . . .
C04G C -0.2073(7) 0.5324(3) 0.3071(5) 0.111(4) Uani 1 1 d . . . . .
H31 H -0.250827 0.532978 0.313243 0.133 Uiso 1 1 calc R U . . .
C04H C 0.6804(5) 0.8254(3) 0.6385(4) 0.121(4) Uani 1 1 d . . . . .
H04J H 0.720128 0.808150 0.638612 0.182 Uiso 1 1 calc R U . . .
H04K H 0.694213 0.842917 0.670738 0.182 Uiso 1 1 calc R U . . .
H04L H 0.665965 0.842840 0.606240 0.182 Uiso 1 1 calc R U . . .
C04I C -0.0815(7) 0.5353(3) 0.3410(4) 0.114(4) Uani 1 1 d . . . . .
H32 H -0.039085 0.537378 0.370672 0.137 Uiso 1 1 calc R U . . .
C04J C 0.6350(5) 0.7583(3) 0.7009(3) 0.105(3) Uani 1 1 d . . . . .
H04M H 0.595596 0.741659 0.702925 0.157 Uiso 1 1 calc R U . . .
H04N H 0.652296 0.775945 0.732804 0.157 Uiso 1 1 calc R U . . .
H04O H 0.672734 0.739901 0.699295 0.157 Uiso 1 1 calc R U . . .
C04K C 0.1745(5) 0.6066(3) 0.2715(3) 0.096(3) Uani 1 1 d . . . . .
H04Y H 0.179564 0.580055 0.290221 0.144 Uiso 1 1 calc R U . . .
HX H 0.213994 0.610561 0.258430 0.144 Uiso 1 1 calc R U . . .
HY H 0.130563 0.606886 0.240841 0.144 Uiso 1 1 calc R U . . .
C04L C 0.7699(5) 0.5283(3) 0.6726(4) 0.091(3) Uani 1 1 d . . . . .
H21 H 0.813800 0.518582 0.671931 0.109 Uiso 1 1 calc R U . . .
C04M C 0.7774(5) 0.4499(3) 0.9031(4) 0.099(3) Uani 1 1 d . . . . .
H22 H 0.797112 0.428138 0.927635 0.119 Uiso 1 1 calc R U . . .
C04N C 0.7511(5) 0.4425(2) 0.8481(4) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.751323 0.415208 0.834919 0.121 Uiso 1 1 calc R U . . .
C04O C -0.2404(6) 0.4202(3) 0.1385(5) 0.120(4) Uani 1 1 d . . . . .
H33 H -0.245617 0.395693 0.156642 0.144 Uiso 1 1 calc R U . . .
C04P C -0.2666(5) 0.4223(3) 0.0833(5) 0.112(4) Uani 1 1 d . . . . .
H34 H -0.290709 0.399278 0.063245 0.135 Uiso 1 1 calc R U . . .
C04Q C -0.1084(5) 0.7957(4) 0.3175(4) 0.138(5) Uani 1 1 d . . . . .
H04Z H -0.145171 0.777216 0.320457 0.207 Uiso 1 1 calc R U . . .
HZ H -0.124383 0.809292 0.282194 0.207 Uiso 1 1 calc R U . . .
H35 H -0.097876 0.816608 0.345971 0.207 Uiso 1 1 calc R U . . .
C04R C -0.0212(6) 0.9327(3) 0.4654(4) 0.130(4) Uani 1 1 d . . . . .
H04 H -0.060543 0.933498 0.431265 0.195 Uiso 1 1 calc R U . . .
H36 H 0.007167 0.957734 0.468818 0.195 Uiso 1 1 calc R U . . .
H37 H -0.039257 0.931256 0.495446 0.195 Uiso 1 1 calc R U . . .
C04S C -0.0480(6) 0.7292(3) 0.2650(3) 0.134(4) Uani 1 1 d . . . . .
H10 H -0.006222 0.713108 0.266926 0.202 Uiso 1 1 calc R U . . .
H38 H -0.062979 0.745509 0.231790 0.202 Uiso 1 1 calc R U . . .
H39 H -0.085722 0.710347 0.265243 0.202 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
W2 Fe6 2.734(9) . ?
W2 Fe5 2.744(10) . ?
W2 Fe4 2.744(7) . ?
W2 S6 2.344(10) . ?
W2 S5 2.333(7) . ?
W2 S4 2.350(10) . ?
W2 N20 2.273(9) . ?
W2 N18 2.284(9) . ?
W2 N16 2.263(8) . ?
W1 Fe3 2.742(10) . ?
W1 Fe2 2.747(7) . ?
W1 Fe1 2.747(9) . ?
W1 S2 2.345(10) . ?
W1 S1 2.343(10) . ?
W1 S3 2.340(6) . ?
W1 N7 2.269(10) . ?
W1 N3 2.296(9) . ?
W1 N5 2.254(8) . ?
Fe6 Fe5 2.557(18) . ?
Fe6 Fe4 2.549(6) . ?
Fe6 S6 2.286(8) . ?
Fe6 S5 2.266(7) . ?
Fe6 N14 1.931(8) . ?
Fe6 C6 2.066(9) . ?
Fe5 Fe4 2.560(8) . ?
Fe5 S5 2.274(7) . ?
Fe5 S4 2.267(8) . ?
Fe5 N14 1.930(7) . ?
Fe5 C5 2.076(13) . ?
Fe4 S6 2.279(12) . ?
Fe4 S4 2.283(10) . ?
Fe4 N14 1.934(8) . ?
Fe4 C4 2.062(8) . ?
Fe3 Fe2 2.561(8) . ?
Fe3 Fe1 2.564(18) . ?
Fe3 S2 2.265(7) . ?
Fe3 S3 2.275(7) . ?
Fe3 N1 1.931(8) . ?
Fe3 C3 2.059(13) . ?
Fe2 Fe1 2.555(6) . ?
Fe2 S2 2.284(10) . ?
Fe2 S1 2.268(12) . ?
Fe2 N1 1.940(8) . ?
Fe2 C2 2.073(9) . ?
Fe1 S1 2.279(7) . ?
Fe1 S3 2.263(7) . ?
Fe1 N1 1.928(9) . ?
Fe1 C1 2.060(10) . ?
Si2 N14 1.722(6) . ?
Si2 C04A 1.851(11) . ?
Si2 C04H 1.842(12) . ?
Si2 C04J 1.845(9) . ?
Si1 N1 1.724(7) . ?
Si1 C03J 1.826(11) . ?
Si1 C04Q 1.850(13) . ?
Si1 C04S 1.841(10) . ?
N20 N19 1.381(7) . ?
N20 C01N 1.335(9) . ?
N19 C01C 1.341(9) . ?
N19 B3 1.523(10) . ?
N26 C6 1.352(7) . ?
N26 C01D 1.388(10) . ?
N26 C02E 1.451(10) . ?
N7 N6 1.380(8) . ?
N7 C02B 1.330(10) . ?
N6 C01R 1.341(9) . ?
N6 B1 1.512(11) . ?
N25 C6 1.346(10) . ?
N25 C019 1.387(8) . ?
N25 C01P 1.450(8) . ?
N15 N16 1.372(7) . ?
N15 C01T 1.347(9) . ?
N15 B3 1.518(12) . ?
N23 C5 1.334(10) . ?
N23 C01E 1.383(9) . ?
N23 C037 1.452(8) . ?
N17 N18 1.369(7) . ?
N17 C01I 1.330(8) . ?
N17 B3 1.521(9) . ?
N3 N2 1.386(7) . ?
N3 C013 1.324(8) . ?
N5 N4 1.376(8) . ?
N5 C02D 1.330(11) . ?
N18 C01L 1.344(8) . ?
N16 C02I 1.346(11) . ?
N13 C018 1.390(9) . ?
N13 C3 1.358(10) . ?
N13 C02F 1.449(8) . ?
N24 C5 1.357(8) . ?
N24 C01Y 1.368(12) . ?
N24 C038 1.446(9) . ?
N21 C4 1.353(9) . ?
N21 C020 1.380(9) . ?
N21 C02O 1.444(12) . ?
N4 C029 1.339(9) . ?
N4 B1 1.516(12) . ?
N12 C01F 1.375(12) . ?
N12 C3 1.348(8) . ?
N12 C02C 1.454(9) . ?
N2 C02S 1.331(8) . ?
N2 B1 1.533(10) . ?
N9 C1 1.352(11) . ?
N9 C02M 1.382(9) . ?
N9 C03S 1.449(9) . ?
C013 C01X 1.364(9) . ?
C013 C023 1.493(9) . ?
N22 C4 1.349(10) . ?
N22 C021 1.400(8) . ?
N22 C035 1.445(11) . ?
N8 C1 1.347(8) . ?
N8 C02Y 1.392(11) . ?
N8 C03T 1.451(11) . ?
C018 C01F 1.322(9) . ?
C018 C02W 1.488(12) . ?
C019 C01D 1.341(9) . ?
C019 C02P 1.473(12) . ?
N10 C2 1.348(10) . ?
N10 C03B 1.389(10) . ?
N10 C04F 1.440(14) . ?
N11 C2 1.342(10) . ?
N11 C031 1.433(12) . ?
N11 C03E 1.391(10) . ?
C01C C01J 1.352(10) . ?
C01C C02Z 1.483(9) . ?
C01D C030 1.479(9) . ?
C01E C01Y 1.333(9) . ?
C01E C02X 1.502(13) . ?
C01F C03M 1.493(9) . ?
C01I C01U 1.365(10) . ?
C01I C03A 1.488(9) . ?
C01J H01J 0.9300 . ?
C01J C01N 1.375(8) . ?
C01L C01U 1.381(9) . ?
C01L C01Z 1.468(9) . ?
C01M C02Q 1.376(12) . ?
C01M C02T 1.377(9) . ?
C01M B4 1.641(11) . ?
C01N C02A 1.475(9) . ?
C01P H01A 0.9601 . ?
C01P H01B 0.9600 . ?
C01P H01C 0.9598 . ?
C01Q C022 1.396(13) . ?
C01Q C028 1.392(9) . ?
C01Q B4 1.627(10) . ?
C01R C02N 1.338(10) . ?
C01R C03P 1.498(10) . ?
C01S C03I 1.376(11) . ?
C01S B2 1.642(10) . ?
C01S C04B 1.380(10) . ?
C01T C03D 1.355(11) . ?
C01T C03N 1.490(10) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C029 1.357(11) . ?
C01V C02D 1.378(9) . ?
C01W C025 1.388(12) . ?
C01W C027 1.389(9) . ?
C01W B2 1.643(10) . ?
C01X H01X 0.9300 . ?
C01X C02S 1.356(10) . ?
C01Y C03Y 1.487(10) . ?
C01Z H01D 0.9600 . ?
C01Z H01E 0.9600 . ?
C01Z H01F 0.9600 . ?
C020 C021 1.328(13) . ?
C020 C04C 1.491(10) . ?
C021 C04E 1.503(11) . ?
C022 H022 0.9300 . ?
C022 C02H 1.366(10) . ?
C023 H02V 0.9600 . ?
C023 H02W 0.9600 . ?
C023 H02X 0.9600 . ?
C024 C036 1.373(9) . ?
C024 C03C 1.381(10) . ?
C024 B4 1.636(10) . ?
C025 H025 0.9300 . ?
C025 C033 1.371(9) . ?
C026 C03H 1.382(10) . ?
C026 B2 1.625(15) . ?
C026 C03L 1.400(10) . ?
C027 H027 0.9300 . ?
C027 C034 1.366(9) . ?
C028 H028 0.9300 . ?
C028 C02G 1.370(9) . ?
C029 C03F 1.500(10) . ?
C02A H02A 0.9600 . ?
C02A H02B 0.9600 . ?
C02A H02C 0.9600 . ?
C02B C02N 1.375(10) . ?
C02B C03G 1.486(11) . ?
C02C H02Y 0.9600 . ?
C02C H 0.9600 . ?
C02C HA 0.9600 . ?
C02D C03O 1.478(10) . ?
C02E H02D 0.9600 . ?
C02E H02E 0.9600 . ?
C02E H02F 0.9600 . ?
C02F H02Z 0.9600 . ?
C02F HB 0.9600 . ?
C02F HC 0.9600 . ?
C02G H11 0.9300 . ?
C02G C02R 1.362(13) . ?
C02H H12 0.9300 . ?
C02H C02R 1.369(10) . ?
C02I C02L 1.500(10) . ?
C02I C03D 1.372(9) . ?
B3 H3 0.9800 . ?
C02K B2 1.628(11) . ?
C02K C03Q 1.394(12) . ?
C02K C049 1.384(13) . ?
C02L H02G 0.9600 . ?
C02L H02H 0.9600 . ?
C02L H02I 0.9600 . ?
C02M C02Y 1.319(10) . ?
C02M C039 1.496(12) . ?
C02N H02 0.9300 . ?
C02O H02J 0.9600 . ?
C02O H02K 0.9600 . ?
C02O H02L 0.9600 . ?
C02P H02M 0.9600 . ?
C02P H02N 0.9600 . ?
C02P H02O 0.9600 . ?
C02Q H13 0.9300 . ?
C02Q C04L 1.384(11) . ?
C02R H14 0.9300 . ?
C02S C040 1.493(10) . ?
C02T H15 0.9300 . ?
C02T C047 1.373(11) . ?
C02U H24 0.9300 . ?
C02U C033 1.364(10) . ?
C02U C034 1.357(12) . ?
C02V C032 1.388(9) . ?
C02V B4 1.640(15) . ?
C02V C03X 1.383(10) . ?
C02W H1 0.9600 . ?
C02W HD 0.9600 . ?
C02W HE 0.9600 . ?
C02X H02P 0.9600 . ?
C02X H02Q 0.9600 . ?
C02X H02R 0.9600 . ?
C02Y C04K 1.479(10) . ?
C02Z H02S 0.9600 . ?
C02Z H02T 0.9600 . ?
C02Z H02U 0.9600 . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 0.9600 . ?
C031 H03W 0.9600 . ?
C031 H03X 0.9600 . ?
C031 H03Y 0.9600 . ?
C032 H032 0.9300 . ?
C032 C03V 1.378(13) . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C035 H03D 0.9600 . ?
C035 H03E 0.9600 . ?
C035 H03F 0.9600 . ?
C036 H036 0.9300 . ?
C036 C04N 1.377(10) . ?
C037 H03G 0.9600 . ?
C037 H03H 0.9600 . ?
C037 H03I 0.9600 . ?
C038 H03J 0.9600 . ?
C038 H03K 0.9600 . ?
C038 H03L 0.9600 . ?
C039 H03Z 0.9600 . ?
C039 HF 0.9600 . ?
C039 HG 0.9600 . ?
C03A H03M 0.9600 . ?
C03A H03N 0.9600 . ?
C03A H03O 0.9600 . ?
C03B C03E 1.317(14) . ?
C03B C04R 1.497(12) . ?
C03C H16 0.9300 . ?
C03C C03U 1.365(10) . ?
C03D H03P 0.9300 . ?
C03E C042 1.501(12) . ?
C03F H03 0.9600 . ?
C03F HH 0.9600 . ?
C03F HI 0.9600 . ?
C03G H2 0.9600 . ?
C03G HJ 0.9600 . ?
C03G HK 0.9600 . ?
C03H H25 0.9300 . ?
C03H C03Z 1.373(13) . ?
C03I H26 0.9300 . ?
C03I C048 1.382(11) . ?
C03J H4 0.9600 . ?
C03J HL 0.9600 . ?
C03J HM 0.9600 . ?
C03L H27 0.9300 . ?
C03L C046 1.389(14) . ?
C03M H5 0.9600 . ?
C03M HN 0.9600 . ?
C03M HO 0.9600 . ?
C03N H03Q 0.9600 . ?
C03N H03R 0.9600 . ?
C03N H03S 0.9600 . ?
C03O H6 0.9600 . ?
C03O HP 0.9600 . ?
C03O HQ 0.9600 . ?
C03P H7 0.9600 . ?
C03P HR 0.9600 . ?
C03P HS 0.9600 . ?
C03Q H28 0.9300 . ?
C03Q C04I 1.394(13) . ?
B1 H1A 0.9800 . ?
C03S H8 0.9600 . ?
C03S HT 0.9600 . ?
C03S HU 0.9600 . ?
C03T H9 0.9600 . ?
C03T HV 0.9600 . ?
C03T HW 0.9600 . ?
C03U H17 0.9300 . ?
C03U C04M 1.353(11) . ?
C03V H18 0.9300 . ?
C03V C045 1.344(11) . ?
C03X H19 0.9300 . ?
C03X C04D 1.385(14) . ?
C03Y H03T 0.9600 . ?
C03Y H03U 0.9600 . ?
C03Y H03V 0.9600 . ?
C03Z H29 0.9300 . ?
C03Z C043 1.349(11) . ?
C040 H04P 0.9600 . ?
C040 H04Q 0.9600 . ?
C040 H04R 0.9600 . ?
C041 H041 0.9300 . ?
C041 C047 1.343(14) . ?
C041 C04L 1.361(12) . ?
C042 H04S 0.9600 . ?
C042 H04T 0.9600 . ?
C042 H04U 0.9600 . ?
C043 H043 0.9300 . ?
C043 C046 1.350(12) . ?
C044 H044 0.9300 . ?
C044 C04G 1.341(16) . ?
C044 C04I 1.357(17) . ?
C045 H045 0.9300 . ?
C045 C04D 1.367(12) . ?
C046 H046 0.9300 . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C048 C04P 1.358(13) . ?
C049 H049 0.9300 . ?
C049 C04G 1.387(13) . ?
C04A H04A 0.9600 . ?
C04A H04B 0.9600 . ?
C04A H04C 0.9600 . ?
C04B H30 0.9300 . ?
C04B C04O 1.394(12) . ?
C04C H04D 0.9600 . ?
C04C H04E 0.9600 . ?
C04C H04F 0.9600 . ?
C04D H20 0.9300 . ?
C04E H04G 0.9600 . ?
C04E H04H 0.9600 . ?
C04E H04I 0.9600 . ?
C04F H04V 0.9600 . ?
C04F H04W 0.9600 . ?
C04F H04X 0.9600 . ?
C04G H31 0.9300 . ?
C04H H04J 0.9600 . ?
C04H H04K 0.9600 . ?
C04H H04L 0.9600 . ?
C04I H32 0.9300 . ?
C04J H04M 0.9600 . ?
C04J H04N 0.9600 . ?
C04J H04O 0.9600 . ?
C04K H04Y 0.9600 . ?
C04K HX 0.9600 . ?
C04K HY 0.9600 . ?
C04L H21 0.9300 . ?
C04M H22 0.9300 . ?
C04M C04N 1.358(12) . ?
C04N H23 0.9300 . ?
C04O H33 0.9300 . ?
C04O C04P 1.344(14) . ?
C04P H34 0.9300 . ?
C04Q H04Z 0.9600 . ?
C04Q HZ 0.9600 . ?
C04Q H35 0.9600 . ?
C04R H04 0.9600 . ?
C04R H36 0.9600 . ?
C04R H37 0.9600 . ?
C04S H10 0.9600 . ?
C04S H38 0.9600 . ?
C04S H39 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
Fe6 W2 Fe5 55.6(4) . . ?
Fe6 W2 Fe4 55.46(6) . . ?
Fe5 W2 Fe4 55.61(10) . . ?
S6 W2 Fe6 52.83(12) . . ?
S6 W2 Fe5 97.1(4) . . ?
S6 W2 Fe4 52.5(2) . . ?
S6 W2 S4 102.5(4) . . ?
S5 W2 Fe6 52.4(2) . . ?
S5 W2 Fe5 52.45(19) . . ?
S5 W2 Fe4 96.6(2) . . ?
S5 W2 S6 102.74(18) . . ?
S5 W2 S4 102.1(2) . . ?
S4 W2 Fe6 96.6(2) . . ?
S4 W2 Fe5 52.1(2) . . ?
S4 W2 Fe4 52.55(19) . . ?
N20 W2 Fe6 98.3(3) . . ?
N20 W2 Fe5 138.56(18) . . ?
N20 W2 Fe4 139.4(2) . . ?
N20 W2 S6 87.3(5) . . ?
N20 W2 S5 86.3(2) . . ?
N20 W2 S4 165.10(14) . . ?
N20 W2 N18 82.3(2) . . ?
N18 W2 Fe6 139.2(2) . . ?
N18 W2 Fe5 138.92(19) . . ?
N18 W2 Fe4 98.5(2) . . ?
N18 W2 S6 86.7(2) . . ?
N18 W2 S5 164.90(14) . . ?
N18 W2 S4 87.0(2) . . ?
N16 W2 Fe6 139.51(14) . . ?
N16 W2 Fe5 99.2(4) . . ?
N16 W2 Fe4 140.0(2) . . ?
N16 W2 S6 163.70(14) . . ?
N16 W2 S5 87.3(3) . . ?
N16 W2 S4 87.6(4) . . ?
N16 W2 N20 80.5(4) . . ?
N16 W2 N18 81.1(3) . . ?
Fe3 W1 Fe2 55.62(12) . . ?
Fe3 W1 Fe1 55.7(4) . . ?
Fe2 W1 Fe1 55.43(10) . . ?
S2 W1 Fe3 52.2(2) . . ?
S2 W1 Fe2 52.57(19) . . ?
S2 W1 Fe1 96.6(2) . . ?
S1 W1 Fe3 96.7(4) . . ?
S1 W1 Fe2 52.2(2) . . ?
S1 W1 Fe1 52.46(11) . . ?
S1 W1 S2 102.3(4) . . ?
S3 W1 Fe3 52.48(18) . . ?
S3 W1 Fe2 96.4(2) . . ?
S3 W1 Fe1 52.1(2) . . ?
S3 W1 S2 102.3(2) . . ?
S3 W1 S1 102.1(2) . . ?
N7 W1 Fe3 139.89(19) . . ?
N7 W1 Fe2 138.2(2) . . ?
N7 W1 Fe1 98.4(3) . . ?
N7 W1 S2 164.97(15) . . ?
N7 W1 S1 86.3(5) . . ?
N7 W1 S3 87.7(3) . . ?
N7 W1 N3 83.0(2) . . ?
N3 W1 Fe3 137.0(2) . . ?
N3 W1 Fe2 97.4(2) . . ?
N3 W1 Fe1 139.6(2) . . ?
N3 W1 S2 85.0(2) . . ?
N3 W1 S1 87.6(2) . . ?
N3 W1 S3 166.08(13) . . ?
N5 W1 Fe3 99.7(4) . . ?
N5 W1 Fe2 141.2(3) . . ?
N5 W1 Fe1 138.97(15) . . ?
N5 W1 S2 88.9(4) . . ?
N5 W1 S1 163.55(14) . . ?
N5 W1 S3 87.0(3) . . ?
N5 W1 N7 80.4(5) . . ?
N5 W1 N3 81.3(3) . . ?
Fe5 Fe6 W2 62.39(15) . . ?
Fe4 Fe6 W2 62.48(18) . . ?
Fe4 Fe6 Fe5 60.19(13) . . ?
S6 Fe6 W2 54.8(3) . . ?
S6 Fe6 Fe5 104.2(3) . . ?
S6 Fe6 Fe4 55.9(3) . . ?
S5 Fe6 W2 54.68(11) . . ?
S5 Fe6 Fe5 55.9(2) . . ?
S5 Fe6 Fe4 104.1(3) . . ?
S5 Fe6 S6 106.8(2) . . ?
N14 Fe6 W2 97.9(3) . . ?
N14 Fe6 Fe5 48.5(3) . . ?
N14 Fe6 Fe4 48.8(2) . . ?
N14 Fe6 S6 103.3(3) . . ?
N14 Fe6 S5 102.9(4) . . ?
N14 Fe6 C6 117.1(3) . . ?
C6 Fe6 W2 144.99(18) . . ?
C6 Fe6 Fe5 141.9(2) . . ?
C6 Fe6 Fe4 144.07(17) . . ?
C6 Fe6 S6 113.9(4) . . ?
C6 Fe6 S5 111.6(3) . . ?
Fe6 Fe5 W2 62.0(3) . . ?
Fe6 Fe5 Fe4 59.8(3) . . ?
Fe4 Fe5 W2 62.2(2) . . ?
S5 Fe5 W2 54.45(17) . . ?
S5 Fe5 Fe6 55.6(2) . . ?
S5 Fe5 Fe4 103.6(4) . . ?
S4 Fe5 W2 54.9(2) . . ?
S4 Fe5 Fe6 103.94(15) . . ?
S4 Fe5 Fe4 56.05(18) . . ?
S4 Fe5 S5 106.73(14) . . ?
N14 Fe5 W2 97.6(4) . . ?
N14 Fe5 Fe6 48.6(2) . . ?
N14 Fe5 Fe4 48.6(3) . . ?
N14 Fe5 S5 102.7(4) . . ?
N14 Fe5 S4 103.2(2) . . ?
N14 Fe5 C5 117.0(4) . . ?
C5 Fe5 W2 145.4(2) . . ?
C5 Fe5 Fe6 143.4(3) . . ?
C5 Fe5 Fe4 142.9(2) . . ?
C5 Fe5 S5 113.5(3) . . ?
C5 Fe5 S4 112.6(3) . . ?
Fe6 Fe4 W2 62.1(2) . . ?
Fe6 Fe4 Fe5 60.1(4) . . ?
Fe5 Fe4 W2 62.2(2) . . ?
S6 Fe4 W2 54.70(19) . . ?
S6 Fe4 Fe6 56.18(19) . . ?
S6 Fe4 Fe5 104.3(4) . . ?
S6 Fe4 S4 106.8(4) . . ?
S4 Fe4 W2 54.8(2) . . ?
S4 Fe4 Fe6 103.7(2) . . ?
S4 Fe4 Fe5 55.5(3) . . ?
N14 Fe4 W2 97.5(2) . . ?
N14 Fe4 Fe6 48.7(2) . . ?
N14 Fe4 Fe5 48.45(15) . . ?
N14 Fe4 S6 103.5(2) . . ?
N14 Fe4 S4 102.5(3) . . ?
N14 Fe4 C4 113.6(2) . . ?
C4 Fe4 W2 148.8(2) . . ?
C4 Fe4 Fe6 138.4(2) . . ?
C4 Fe4 Fe5 143.4(2) . . ?
C4 Fe4 S6 111.6(3) . . ?
C4 Fe4 S4 117.6(2) . . ?
Fe2 Fe3 W1 62.3(2) . . ?
Fe2 Fe3 Fe1 59.8(3) . . ?
Fe1 Fe3 W1 62.3(3) . . ?
S2 Fe3 W1 54.9(2) . . ?
S2 Fe3 Fe2 56.09(17) . . ?
S2 Fe3 Fe1 104.09(15) . . ?
S2 Fe3 S3 106.97(17) . . ?
S3 Fe3 W1 54.63(16) . . ?
S3 Fe3 Fe2 103.5(4) . . ?
S3 Fe3 Fe1 55.4(2) . . ?
N1 Fe3 W1 97.7(4) . . ?
N1 Fe3 Fe2 48.7(3) . . ?
N1 Fe3 Fe1 48.3(2) . . ?
N1 Fe3 S2 103.4(2) . . ?
N1 Fe3 S3 102.2(4) . . ?
N1 Fe3 C3 113.7(4) . . ?
C3 Fe3 W1 148.61(19) . . ?
C3 Fe3 Fe2 140.3(2) . . ?
C3 Fe3 Fe1 141.9(3) . . ?
C3 Fe3 S2 113.5(3) . . ?
C3 Fe3 S3 115.8(3) . . ?
Fe3 Fe2 W1 62.1(2) . . ?
Fe1 Fe2 W1 62.3(2) . . ?
Fe1 Fe2 Fe3 60.2(4) . . ?
S2 Fe2 W1 54.6(2) . . ?
S2 Fe2 Fe3 55.4(3) . . ?
S2 Fe2 Fe1 103.8(2) . . ?
S1 Fe2 W1 54.7(2) . . ?
S1 Fe2 Fe3 104.0(4) . . ?
S1 Fe2 Fe1 56.01(17) . . ?
S1 Fe2 S2 106.7(4) . . ?
N1 Fe2 W1 97.3(3) . . ?
N1 Fe2 Fe3 48.45(16) . . ?
N1 Fe2 Fe1 48.5(2) . . ?
N1 Fe2 S2 102.4(3) . . ?
N1 Fe2 S1 103.1(2) . . ?
N1 Fe2 C2 113.3(2) . . ?
C2 Fe2 W1 149.3(2) . . ?
C2 Fe2 Fe3 142.5(2) . . ?
C2 Fe2 Fe1 138.6(3) . . ?
C2 Fe2 S2 117.2(2) . . ?
C2 Fe2 S1 112.7(3) . . ?
Fe3 Fe1 W1 62.04(15) . . ?
Fe2 Fe1 W1 62.27(15) . . ?
Fe2 Fe1 Fe3 60.02(11) . . ?
S1 Fe1 W1 54.6(3) . . ?
S1 Fe1 Fe3 103.6(3) . . ?
S1 Fe1 Fe2 55.6(3) . . ?
S3 Fe1 W1 54.64(10) . . ?
S3 Fe1 Fe3 55.8(2) . . ?
S3 Fe1 Fe2 104.0(3) . . ?
S3 Fe1 S1 106.6(2) . . ?
N1 Fe1 W1 97.6(3) . . ?
N1 Fe1 Fe3 48.4(3) . . ?
N1 Fe1 Fe2 48.8(2) . . ?
N1 Fe1 S1 103.1(3) . . ?
N1 Fe1 S3 102.7(4) . . ?
N1 Fe1 C1 116.0(4) . . ?
C1 Fe1 W1 146.4(2) . . ?
C1 Fe1 Fe3 141.2(2) . . ?
C1 Fe1 Fe2 143.6(2) . . ?
C1 Fe1 S1 115.1(4) . . ?
C1 Fe1 S3 112.1(3) . . ?
Fe6 S6 W2 72.4(2) . . ?
Fe4 S6 W2 72.8(4) . . ?
Fe4 S6 Fe6 67.9(2) . . ?
Fe6 S5 W2 72.92(18) . . ?
Fe6 S5 Fe5 68.6(4) . . ?
Fe5 S5 W2 73.10(19) . . ?
Fe5 S4 W2 72.91(14) . . ?
Fe5 S4 Fe4 68.48(17) . . ?
Fe4 S4 W2 72.6(4) . . ?
Fe3 S2 W1 72.97(16) . . ?
Fe3 S2 Fe2 68.53(19) . . ?
Fe2 S2 W1 72.8(4) . . ?
Fe2 S1 W1 73.1(4) . . ?
Fe2 S1 Fe1 68.4(2) . . ?
Fe1 S1 W1 72.9(3) . . ?
Fe3 S3 W1 72.9(2) . . ?
Fe1 S3 W1 73.3(2) . . ?
Fe1 S3 Fe3 68.8(4) . . ?
N14 Si2 C04A 111.8(4) . . ?
N14 Si2 C04H 109.6(4) . . ?
N14 Si2 C04J 111.1(4) . . ?
C04H Si2 C04A 109.3(6) . . ?
C04H Si2 C04J 108.2(5) . . ?
C04J Si2 C04A 106.9(5) . . ?
N1 Si1 C03J 110.8(4) . . ?
N1 Si1 C04Q 109.9(4) . . ?
N1 Si1 C04S 112.2(4) . . ?
C03J Si1 C04Q 110.2(6) . . ?
C03J Si1 C04S 106.3(5) . . ?
C04S Si1 C04Q 107.2(6) . . ?
Fe6 N14 Fe4 82.5(2) . . ?
Fe5 N14 Fe6 82.9(5) . . ?
Fe5 N14 Fe4 83.0(3) . . ?
Si2 N14 Fe6 131.1(3) . . ?
Si2 N14 Fe5 128.1(4) . . ?
Si2 N14 Fe4 131.4(3) . . ?
N19 N20 W2 118.9(4) . . ?
C01N N20 W2 134.9(4) . . ?
C01N N20 N19 105.9(5) . . ?
N20 N19 B3 121.2(5) . . ?
C01C N19 N20 109.3(5) . . ?
C01C N19 B3 129.5(5) . . ?
C6 N26 C01D 111.7(5) . . ?
C6 N26 C02E 125.4(5) . . ?
C01D N26 C02E 122.9(6) . . ?
N6 N7 W1 119.2(4) . . ?
C02B N7 W1 135.5(5) . . ?
C02B N7 N6 105.2(5) . . ?
N7 N6 B1 121.4(5) . . ?
C01R N6 N7 109.7(5) . . ?
C01R N6 B1 129.0(6) . . ?
C6 N25 C019 112.5(5) . . ?
C6 N25 C01P 123.2(5) . . ?
C019 N25 C01P 124.3(6) . . ?
N16 N15 B3 120.9(5) . . ?
C01T N15 N16 110.0(6) . . ?
C01T N15 B3 128.8(6) . . ?
C5 N23 C01E 111.7(7) . . ?
C5 N23 C037 124.6(5) . . ?
C01E N23 C037 123.7(6) . . ?
N18 N17 B3 120.8(5) . . ?
C01I N17 N18 110.5(5) . . ?
C01I N17 B3 128.6(5) . . ?
N2 N3 W1 118.4(4) . . ?
C013 N3 W1 136.0(4) . . ?
C013 N3 N2 105.5(5) . . ?
N4 N5 W1 120.3(5) . . ?
C02D N5 W1 134.0(5) . . ?
C02D N5 N4 105.7(5) . . ?
N17 N18 W2 119.2(4) . . ?
C01L N18 W2 134.3(4) . . ?
C01L N18 N17 106.2(5) . . ?
N15 N16 W2 119.4(4) . . ?
C02I N16 W2 134.7(5) . . ?
C02I N16 N15 105.5(5) . . ?
C018 N13 C02F 123.8(6) . . ?
C3 N13 C018 111.4(6) . . ?
C3 N13 C02F 124.9(5) . . ?
C5 N24 C01Y 111.3(5) . . ?
C5 N24 C038 125.6(6) . . ?
C01Y N24 C038 123.1(6) . . ?
C4 N21 C020 112.1(7) . . ?
C4 N21 C02O 124.7(6) . . ?
C020 N21 C02O 123.1(6) . . ?
N5 N4 B1 120.6(5) . . ?
C029 N4 N5 109.9(6) . . ?
C029 N4 B1 129.4(6) . . ?
C01F N12 C02C 124.4(6) . . ?
C3 N12 C01F 111.8(5) . . ?
C3 N12 C02C 123.8(6) . . ?
Fe3 N1 Fe2 82.8(3) . . ?
Fe1 N1 Fe3 83.3(5) . . ?
Fe1 N1 Fe2 82.7(3) . . ?
Si1 N1 Fe3 130.1(4) . . ?
Si1 N1 Fe2 128.3(4) . . ?
Si1 N1 Fe1 131.9(3) . . ?
N3 N2 B1 121.1(5) . . ?
C02S N2 N3 109.6(6) . . ?
C02S N2 B1 129.3(5) . . ?
C1 N9 C02M 112.2(6) . . ?
C1 N9 C03S 124.3(6) . . ?
C02M N9 C03S 123.5(6) . . ?
N3 C013 C01X 110.4(6) . . ?
N3 C013 C023 124.3(6) . . ?
C01X C013 C023 125.3(6) . . ?
C4 N22 C021 111.3(6) . . ?
C4 N22 C035 124.8(6) . . ?
C021 N22 C035 123.9(6) . . ?
N26 C6 Fe6 126.6(4) . . ?
N25 C6 Fe6 129.1(5) . . ?
N25 C6 N26 103.3(5) . . ?
C1 N8 C02Y 112.0(6) . . ?
C1 N8 C03T 124.5(6) . . ?
C02Y N8 C03T 123.4(7) . . ?
N23 C5 Fe5 129.7(5) . . ?
N23 C5 N24 103.8(6) . . ?
N24 C5 Fe5 126.0(4) . . ?
N13 C018 C02W 121.7(6) . . ?
C01F C018 N13 106.3(6) . . ?
C01F C018 C02W 132.0(6) . . ?
N25 C019 C02P 123.5(6) . . ?
C01D C019 N25 105.7(6) . . ?
C01D C019 C02P 130.7(6) . . ?
C2 N10 C03B 111.6(8) . . ?
C2 N10 C04F 125.3(7) . . ?
C03B N10 C04F 123.0(7) . . ?
C2 N11 C031 125.2(7) . . ?
C2 N11 C03E 110.9(7) . . ?
C03E N11 C031 123.9(7) . . ?
N19 C01C C01J 108.1(6) . . ?
N19 C01C C02Z 123.1(6) . . ?
C01J C01C C02Z 128.8(6) . . ?
N26 C01D C030 122.7(6) . . ?
C019 C01D N26 106.7(6) . . ?
C019 C01D C030 130.5(6) . . ?
N23 C01E C02X 122.5(7) . . ?
C01Y C01E N23 106.2(7) . . ?
C01Y C01E C02X 131.2(7) . . ?
N12 C01F C03M 121.7(6) . . ?
C018 C01F N12 107.3(6) . . ?
C018 C01F C03M 131.0(7) . . ?
N13 C3 Fe3 130.4(5) . . ?
N12 C3 Fe3 126.4(4) . . ?
N12 C3 N13 103.2(5) . . ?
N9 C1 Fe1 127.5(5) . . ?
N8 C1 Fe1 129.6(5) . . ?
N8 C1 N9 102.7(5) . . ?
N17 C01I C01U 107.3(6) . . ?
N17 C01I C03A 124.2(7) . . ?
C01U C01I C03A 128.6(6) . . ?
C01C C01J H01J 126.6 . . ?
C01C C01J C01N 106.8(6) . . ?
C01N C01J H01J 126.6 . . ?
N21 C4 Fe4 128.3(6) . . ?
N22 C4 Fe4 128.2(5) . . ?
N22 C4 N21 103.4(7) . . ?
N18 C01L C01U 108.7(6) . . ?
N18 C01L C01Z 125.1(6) . . ?
C01U C01L C01Z 126.2(6) . . ?
C02Q C01M C02T 114.4(7) . . ?
C02Q C01M B4 121.6(6) . . ?
C02T C01M B4 123.7(7) . . ?
N20 C01N C01J 109.8(6) . . ?
N20 C01N C02A 124.7(5) . . ?
C01J C01N C02A 125.4(6) . . ?
N10 C2 Fe2 126.3(6) . . ?
N11 C2 Fe2 129.7(6) . . ?
N11 C2 N10 104.0(7) . . ?
N25 C01P H01A 109.5 . . ?
N25 C01P H01B 109.5 . . ?
N25 C01P H01C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C022 C01Q B4 122.3(6) . . ?
C028 C01Q C022 113.2(6) . . ?
C028 C01Q B4 124.1(7) . . ?
N6 C01R C03P 122.0(7) . . ?
C02N C01R N6 107.9(7) . . ?
C02N C01R C03P 130.0(7) . . ?
C03I C01S B2 122.1(6) . . ?
C03I C01S C04B 114.5(7) . . ?
C04B C01S B2 123.1(7) . . ?
N15 C01T C03D 107.6(7) . . ?
N15 C01T C03N 122.5(6) . . ?
C03D C01T C03N 129.8(6) . . ?
C01I C01U C01L 107.3(6) . . ?
C01I C01U H01U 126.4 . . ?
C01L C01U H01U 126.4 . . ?
C029 C01V H01V 126.7 . . ?
C029 C01V C02D 106.5(7) . . ?
C02D C01V H01V 126.7 . . ?
C025 C01W C027 113.9(6) . . ?
C025 C01W B2 125.1(6) . . ?
C027 C01W B2 120.6(7) . . ?
C013 C01X H01X 126.6 . . ?
C02S C01X C013 106.9(6) . . ?
C02S C01X H01X 126.6 . . ?
N24 C01Y C03Y 122.6(7) . . ?
C01E C01Y N24 106.9(6) . . ?
C01E C01Y C03Y 130.4(7) . . ?
C01L C01Z H01D 109.5 . . ?
C01L C01Z H01E 109.5 . . ?
C01L C01Z H01F 109.5 . . ?
H01D C01Z H01E 109.5 . . ?
H01D C01Z H01F 109.5 . . ?
H01E C01Z H01F 109.5 . . ?
N21 C020 C04C 123.3(9) . . ?
C021 C020 N21 106.7(6) . . ?
C021 C020 C04C 130.0(8) . . ?
N22 C021 C04E 121.3(8) . . ?
C020 C021 N22 106.5(6) . . ?
C020 C021 C04E 132.2(7) . . ?
C01Q C022 H022 118.0 . . ?
C02H C022 C01Q 124.0(6) . . ?
C02H C022 H022 118.0 . . ?
C013 C023 H02V 109.5 . . ?
C013 C023 H02W 109.5 . . ?
C013 C023 H02X 109.5 . . ?
H02V C023 H02W 109.5 . . ?
H02V C023 H02X 109.5 . . ?
H02W C023 H02X 109.5 . . ?
C036 C024 C03C 114.7(6) . . ?
C036 C024 B4 123.1(6) . . ?
C03C C024 B4 122.1(6) . . ?
C01W C025 H025 118.3 . . ?
C033 C025 C01W 123.5(6) . . ?
C033 C025 H025 118.3 . . ?
C03H C026 B2 126.2(6) . . ?
C03H C026 C03L 113.2(8) . . ?
C03L C026 B2 120.5(7) . . ?
C01W C027 H027 118.4 . . ?
C034 C027 C01W 123.2(7) . . ?
C034 C027 H027 118.4 . . ?
C01Q C028 H028 118.2 . . ?
C02G C028 C01Q 123.7(7) . . ?
C02G C028 H028 118.2 . . ?
N4 C029 C01V 107.7(7) . . ?
N4 C029 C03F 122.0(7) . . ?
C01V C029 C03F 130.3(6) . . ?
C01N C02A H02A 109.5 . . ?
C01N C02A H02B 109.5 . . ?
C01N C02A H02C 109.5 . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
N7 C02B C02N 110.2(7) . . ?
N7 C02B C03G 124.3(6) . . ?
C02N C02B C03G 125.5(7) . . ?
N12 C02C H02Y 109.5 . . ?
N12 C02C H 109.5 . . ?
N12 C02C HA 109.5 . . ?
H02Y C02C H 109.5 . . ?
H02Y C02C HA 109.5 . . ?
H C02C HA 109.5 . . ?
N5 C02D C01V 110.1(6) . . ?
N5 C02D C03O 125.5(6) . . ?
C01V C02D C03O 124.4(7) . . ?
N26 C02E H02D 109.5 . . ?
N26 C02E H02E 109.5 . . ?
N26 C02E H02F 109.5 . . ?
H02D C02E H02E 109.5 . . ?
H02D C02E H02F 109.5 . . ?
H02E C02E H02F 109.5 . . ?
N13 C02F H02Z 109.5 . . ?
N13 C02F HB 109.5 . . ?
N13 C02F HC 109.5 . . ?
H02Z C02F HB 109.5 . . ?
H02Z C02F HC 109.5 . . ?
HB C02F HC 109.5 . . ?
C028 C02G H11 119.8 . . ?
C02R C02G C028 120.3(7) . . ?
C02R C02G H11 119.8 . . ?
C022 C02H H12 120.1 . . ?
C022 C02H C02R 119.9(8) . . ?
C02R C02H H12 120.1 . . ?
N16 C02I C02L 123.9(6) . . ?
N16 C02I C03D 109.9(6) . . ?
C03D C02I C02L 126.2(7) . . ?
N19 B3 H3 109.6 . . ?
N15 B3 N19 109.2(6) . . ?
N15 B3 N17 108.9(5) . . ?
N15 B3 H3 109.6 . . ?
N17 B3 N19 109.8(5) . . ?
N17 B3 H3 109.6 . . ?
C03Q C02K B2 124.7(8) . . ?
C049 C02K B2 120.9(7) . . ?
C049 C02K C03Q 114.3(8) . . ?
C02I C02L H02G 109.5 . . ?
C02I C02L H02H 109.5 . . ?
C02I C02L H02I 109.5 . . ?
H02G C02L H02H 109.5 . . ?
H02G C02L H02I 109.5 . . ?
H02H C02L H02I 109.5 . . ?
N9 C02M C039 122.6(8) . . ?
C02Y C02M N9 106.7(7) . . ?
C02Y C02M C039 130.7(7) . . ?
C01R C02N C02B 107.0(7) . . ?
C01R C02N H02 126.5 . . ?
C02B C02N H02 126.5 . . ?
N21 C02O H02J 109.5 . . ?
N21 C02O H02K 109.5 . . ?
N21 C02O H02L 109.5 . . ?
H02J C02O H02K 109.5 . . ?
H02J C02O H02L 109.5 . . ?
H02K C02O H02L 109.5 . . ?
C019 C02P H02M 109.5 . . ?
C019 C02P H02N 109.5 . . ?
C019 C02P H02O 109.5 . . ?
H02M C02P H02N 109.5 . . ?
H02M C02P H02O 109.5 . . ?
H02N C02P H02O 109.5 . . ?
C01M C02Q H13 118.1 . . ?
C01M C02Q C04L 123.8(7) . . ?
C04L C02Q H13 118.1 . . ?
C02G C02R C02H 118.8(7) . . ?
C02G C02R H14 120.6 . . ?
C02H C02R H14 120.6 . . ?
N2 C02S C01X 107.7(6) . . ?
N2 C02S C040 123.4(7) . . ?
C01X C02S C040 128.9(7) . . ?
C01M C02T H15 118.7 . . ?
C047 C02T C01M 122.5(8) . . ?
C047 C02T H15 118.7 . . ?
C033 C02U H24 120.6 . . ?
C034 C02U H24 120.6 . . ?
C034 C02U C033 118.8(7) . . ?
C032 C02V B4 123.3(6) . . ?
C03X C02V C032 114.2(8) . . ?
C03X C02V B4 122.2(7) . . ?
C018 C02W H1 109.5 . . ?
C018 C02W HD 109.5 . . ?
C018 C02W HE 109.5 . . ?
H1 C02W HD 109.5 . . ?
H1 C02W HE 109.5 . . ?
HD C02W HE 109.5 . . ?
C01E C02X H02P 109.5 . . ?
C01E C02X H02Q 109.5 . . ?
C01E C02X H02R 109.5 . . ?
H02P C02X H02Q 109.5 . . ?
H02P C02X H02R 109.5 . . ?
H02Q C02X H02R 109.5 . . ?
N8 C02Y C04K 122.0(8) . . ?
C02M C02Y N8 106.4(7) . . ?
C02M C02Y C04K 131.6(7) . . ?
C01C C02Z H02S 109.5 . . ?
C01C C02Z H02T 109.5 . . ?
C01C C02Z H02U 109.5 . . ?
H02S C02Z H02T 109.5 . . ?
H02S C02Z H02U 109.5 . . ?
H02T C02Z H02U 109.5 . . ?
C01D C030 H03A 109.5 . . ?
C01D C030 H03B 109.5 . . ?
C01D C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
N11 C031 H03W 109.5 . . ?
N11 C031 H03X 109.5 . . ?
N11 C031 H03Y 109.5 . . ?
H03W C031 H03X 109.5 . . ?
H03W C031 H03Y 109.5 . . ?
H03X C031 H03Y 109.5 . . ?
C02V C032 H032 118.2 . . ?
C03V C032 C02V 123.6(7) . . ?
C03V C032 H032 118.2 . . ?
C025 C033 H033 120.0 . . ?
C02U C033 C025 120.0(7) . . ?
C02U C033 H033 120.0 . . ?
C027 C034 H034 119.7 . . ?
C02U C034 C027 120.6(7) . . ?
C02U C034 H034 119.7 . . ?
N22 C035 H03D 109.5 . . ?
N22 C035 H03E 109.5 . . ?
N22 C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C024 C036 H036 118.8 . . ?
C024 C036 C04N 122.4(7) . . ?
C04N C036 H036 118.8 . . ?
N23 C037 H03G 109.5 . . ?
N23 C037 H03H 109.5 . . ?
N23 C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
N24 C038 H03J 109.5 . . ?
N24 C038 H03K 109.5 . . ?
N24 C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C02M C039 H03Z 109.5 . . ?
C02M C039 HF 109.5 . . ?
C02M C039 HG 109.5 . . ?
H03Z C039 HF 109.5 . . ?
H03Z C039 HG 109.5 . . ?
HF C039 HG 109.5 . . ?
C01I C03A H03M 109.5 . . ?
C01I C03A H03N 109.5 . . ?
C01I C03A H03O 109.5 . . ?
H03M C03A H03N 109.5 . . ?
H03M C03A H03O 109.5 . . ?
H03N C03A H03O 109.5 . . ?
N10 C03B C04R 122.6(10) . . ?
C03E C03B N10 106.1(8) . . ?
C03E C03B C04R 131.2(9) . . ?
C024 C03C H16 118.3 . . ?
C03U C03C C024 123.4(7) . . ?
C03U C03C H16 118.3 . . ?
C01T C03D C02I 107.0(7) . . ?
C01T C03D H03P 126.5 . . ?
C02I C03D H03P 126.5 . . ?
N11 C03E C042 122.1(9) . . ?
C03B C03E N11 107.4(7) . . ?
C03B C03E C042 130.4(9) . . ?
C029 C03F H03 109.5 . . ?
C029 C03F HH 109.5 . . ?
C029 C03F HI 109.5 . . ?
H03 C03F HH 109.5 . . ?
H03 C03F HI 109.5 . . ?
HH C03F HI 109.5 . . ?
C02B C03G H2 109.5 . . ?
C02B C03G HJ 109.5 . . ?
C02B C03G HK 109.5 . . ?
H2 C03G HJ 109.5 . . ?
H2 C03G HK 109.5 . . ?
HJ C03G HK 109.5 . . ?
C026 C03H H25 117.9 . . ?
C03Z C03H C026 124.2(7) . . ?
C03Z C03H H25 117.9 . . ?
C01S C03I H26 118.1 . . ?
C01S C03I C048 123.8(8) . . ?
C048 C03I H26 118.1 . . ?
Si1 C03J H4 109.5 . . ?
Si1 C03J HL 109.5 . . ?
Si1 C03J HM 109.5 . . ?
H4 C03J HL 109.5 . . ?
H4 C03J HM 109.5 . . ?
HL C03J HM 109.5 . . ?
C01S B2 C01W 111.3(6) . . ?
C026 B2 C01S 104.7(6) . . ?
C026 B2 C01W 112.6(6) . . ?
C026 B2 C02K 114.1(6) . . ?
C02K B2 C01S 110.6(6) . . ?
C02K B2 C01W 103.7(5) . . ?
C026 C03L H27 118.5 . . ?
C046 C03L C026 123.0(8) . . ?
C046 C03L H27 118.5 . . ?
C01F C03M H5 109.5 . . ?
C01F C03M HN 109.5 . . ?
C01F C03M HO 109.5 . . ?
H5 C03M HN 109.5 . . ?
H5 C03M HO 109.5 . . ?
HN C03M HO 109.5 . . ?
C01T C03N H03Q 109.5 . . ?
C01T C03N H03R 109.5 . . ?
C01T C03N H03S 109.5 . . ?
H03Q C03N H03R 109.5 . . ?
H03Q C03N H03S 109.5 . . ?
H03R C03N H03S 109.5 . . ?
C02D C03O H6 109.5 . . ?
C02D C03O HP 109.5 . . ?
C02D C03O HQ 109.5 . . ?
H6 C03O HP 109.5 . . ?
H6 C03O HQ 109.5 . . ?
HP C03O HQ 109.5 . . ?
C01R C03P H7 109.5 . . ?
C01R C03P HR 109.5 . . ?
C01R C03P HS 109.5 . . ?
H7 C03P HR 109.5 . . ?
H7 C03P HS 109.5 . . ?
HR C03P HS 109.5 . . ?
C02K C03Q H28 118.7 . . ?
C02K C03Q C04I 122.7(10) . . ?
C04I C03Q H28 118.7 . . ?
N6 B1 N4 110.5(7) . . ?
N6 B1 N2 108.9(5) . . ?
N6 B1 H1A 109.4 . . ?
N4 B1 N2 109.3(5) . . ?
N4 B1 H1A 109.4 . . ?
N2 B1 H1A 109.4 . . ?
N9 C03S H8 109.5 . . ?
N9 C03S HT 109.5 . . ?
N9 C03S HU 109.5 . . ?
H8 C03S HT 109.5 . . ?
H8 C03S HU 109.5 . . ?
HT C03S HU 109.5 . . ?
N8 C03T H9 109.5 . . ?
N8 C03T HV 109.5 . . ?
N8 C03T HW 109.5 . . ?
H9 C03T HV 109.5 . . ?
H9 C03T HW 109.5 . . ?
HV C03T HW 109.5 . . ?
C03C C03U H17 120.0 . . ?
C04M C03U C03C 120.1(8) . . ?
C04M C03U H17 120.0 . . ?
C032 C03V H18 119.6 . . ?
C045 C03V C032 120.8(8) . . ?
C045 C03V H18 119.6 . . ?
C01M B4 C02V 114.1(5) . . ?
C01Q B4 C01M 103.8(6) . . ?
C01Q B4 C024 110.6(6) . . ?
C01Q B4 C02V 113.1(6) . . ?
C024 B4 C01M 110.9(6) . . ?
C024 B4 C02V 104.4(6) . . ?
C02V C03X H19 118.9 . . ?
C02V C03X C04D 122.2(8) . . ?
C04D C03X H19 118.9 . . ?
C01Y C03Y H03T 109.5 . . ?
C01Y C03Y H03U 109.5 . . ?
C01Y C03Y H03V 109.5 . . ?
H03T C03Y H03U 109.5 . . ?
H03T C03Y H03V 109.5 . . ?
H03U C03Y H03V 109.5 . . ?
C03H C03Z H29 120.0 . . ?
C043 C03Z C03H 120.1(8) . . ?
C043 C03Z H29 120.0 . . ?
C02S C040 H04P 109.5 . . ?
C02S C040 H04Q 109.5 . . ?
C02S C040 H04R 109.5 . . ?
H04P C040 H04Q 109.5 . . ?
H04P C040 H04R 109.5 . . ?
H04Q C040 H04R 109.5 . . ?
C047 C041 H041 120.4 . . ?
C047 C041 C04L 119.1(9) . . ?
C04L C041 H041 120.4 . . ?
C03E C042 H04S 109.5 . . ?
C03E C042 H04T 109.5 . . ?
C03E C042 H04U 109.5 . . ?
H04S C042 H04T 109.5 . . ?
H04S C042 H04U 109.5 . . ?
H04T C042 H04U 109.5 . . ?
C03Z C043 H043 120.2 . . ?
C03Z C043 C046 119.5(9) . . ?
C046 C043 H043 120.2 . . ?
C04G C044 H044 119.2 . . ?
C04G C044 C04I 121.5(12) . . ?
C04I C044 H044 119.2 . . ?
C03V C045 H045 121.0 . . ?
C03V C045 C04D 118.0(9) . . ?
C04D C045 H045 121.0 . . ?
C03L C046 H046 120.0 . . ?
C043 C046 C03L 120.0(8) . . ?
C043 C046 H046 120.0 . . ?
C02T C047 H047 119.4 . . ?
C041 C047 C02T 121.2(8) . . ?
C041 C047 H047 119.4 . . ?
C03I C048 H048 120.7 . . ?
C04P C048 C03I 118.6(10) . . ?
C04P C048 H048 120.7 . . ?
C02K C049 H049 118.1 . . ?
C02K C049 C04G 123.9(10) . . ?
C04G C049 H049 118.1 . . ?
Si2 C04A H04A 109.5 . . ?
Si2 C04A H04B 109.5 . . ?
Si2 C04A H04C 109.5 . . ?
H04A C04A H04B 109.5 . . ?
H04A C04A H04C 109.5 . . ?
H04B C04A H04C 109.5 . . ?
C01S C04B H30 118.5 . . ?
C01S C04B C04O 123.1(9) . . ?
C04O C04B H30 118.5 . . ?
C020 C04C H04D 109.5 . . ?
C020 C04C H04E 109.5 . . ?
C020 C04C H04F 109.5 . . ?
H04D C04C H04E 109.5 . . ?
H04D C04C H04F 109.5 . . ?
H04E C04C H04F 109.5 . . ?
C03X C04D H20 119.3 . . ?
C045 C04D C03X 121.4(8) . . ?
C045 C04D H20 119.3 . . ?
C021 C04E H04G 109.5 . . ?
C021 C04E H04H 109.5 . . ?
C021 C04E H04I 109.5 . . ?
H04G C04E H04H 109.5 . . ?
H04G C04E H04I 109.5 . . ?
H04H C04E H04I 109.5 . . ?
N10 C04F H04V 109.5 . . ?
N10 C04F H04W 109.5 . . ?
N10 C04F H04X 109.5 . . ?
H04V C04F H04W 109.5 . . ?
H04V C04F H04X 109.5 . . ?
H04W C04F H04X 109.5 . . ?
C044 C04G C049 118.7(12) . . ?
C044 C04G H31 120.7 . . ?
C049 C04G H31 120.7 . . ?
Si2 C04H H04J 109.5 . . ?
Si2 C04H H04K 109.5 . . ?
Si2 C04H H04L 109.5 . . ?
H04J C04H H04K 109.5 . . ?
H04J C04H H04L 109.5 . . ?
H04K C04H H04L 109.5 . . ?
C03Q C04I H32 120.6 . . ?
C044 C04I C03Q 118.9(11) . . ?
C044 C04I H32 120.6 . . ?
Si2 C04J H04M 109.5 . . ?
Si2 C04J H04N 109.5 . . ?
Si2 C04J H04O 109.5 . . ?
H04M C04J H04N 109.5 . . ?
H04M C04J H04O 109.5 . . ?
H04N C04J H04O 109.5 . . ?
C02Y C04K H04Y 109.5 . . ?
C02Y C04K HX 109.5 . . ?
C02Y C04K HY 109.5 . . ?
H04Y C04K HX 109.5 . . ?
H04Y C04K HY 109.5 . . ?
HX C04K HY 109.5 . . ?
C02Q C04L H21 120.5 . . ?
C041 C04L C02Q 119.0(9) . . ?
C041 C04L H21 120.5 . . ?
C03U C04M H22 120.6 . . ?
C03U C04M C04N 118.7(7) . . ?
C04N C04M H22 120.6 . . ?
C036 C04N H23 119.7 . . ?
C04M C04N C036 120.6(8) . . ?
C04M C04N H23 119.7 . . ?
C04B C04O H33 120.5 . . ?
C04P C04O C04B 119.0(10) . . ?
C04P C04O H33 120.5 . . ?
C048 C04P H34 119.5 . . ?
C04O C04P C048 120.9(9) . . ?
C04O C04P H34 119.5 . . ?
Si1 C04Q H04Z 109.5 . . ?
Si1 C04Q HZ 109.5 . . ?
Si1 C04Q H35 109.5 . . ?
H04Z C04Q HZ 109.5 . . ?
H04Z C04Q H35 109.5 . . ?
HZ C04Q H35 109.5 . . ?
C03B C04R H04 109.5 . . ?
C03B C04R H36 109.5 . . ?
C03B C04R H37 109.5 . . ?
H04 C04R H36 109.5 . . ?
H04 C04R H37 109.5 . . ?
H36 C04R H37 109.5 . . ?
Si1 C04S H10 109.5 . . ?
Si1 C04S H38 109.5 . . ?
Si1 C04S H39 109.5 . . ?
H10 C04S H38 109.5 . . ?
H10 C04S H39 109.5 . . ?
H38 C04S H39 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
W2 N20 N19 C01C 174.8(4) . . . . ?
W2 N20 N19 B3 -8.0(6) . . . . ?
W2 N20 C01N C01J -173.4(4) . . . . ?
W2 N20 C01N C02A 6.3(10) . . . . ?
W2 N18 C01L C01U -171.5(4) . . . . ?
W2 N18 C01L C01Z 8.8(9) . . . . ?
W2 N16 C02I C02L 10.1(11) . . . . ?
W2 N16 C02I C03D -172.1(5) . . . . ?
W1 N7 N6 C01R -176.6(4) . . . . ?
W1 N7 N6 B1 3.1(7) . . . . ?
W1 N7 C02B C02N 175.6(5) . . . . ?
W1 N7 C02B C03G -5.7(11) . . . . ?
W1 N3 N2 C02S 175.9(4) . . . . ?
W1 N3 N2 B1 -4.7(6) . . . . ?
W1 N3 C013 C01X -174.8(4) . . . . ?
W1 N3 C013 C023 7.1(9) . . . . ?
W1 N5 N4 C029 -179.7(4) . . . . ?
W1 N5 N4 B1 -4.2(7) . . . . ?
W1 N5 C02D C01V -179.1(5) . . . . ?
W1 N5 C02D C03O 2.3(11) . . . . ?
N20 N19 C01C C01J -0.2(7) . . . . ?
N20 N19 C01C C02Z 179.4(6) . . . . ?
N20 N19 B3 N15 64.6(7) . . . . ?
N20 N19 B3 N17 -54.8(7) . . . . ?
N19 N20 C01N C01J 0.0(7) . . . . ?
N19 N20 C01N C02A 179.7(6) . . . . ?
N19 C01C C01J C01N 0.2(8) . . . . ?
N7 N6 C01R C02N -0.2(7) . . . . ?
N7 N6 C01R C03P 179.6(6) . . . . ?
N7 N6 B1 N4 57.2(7) . . . . ?
N7 N6 B1 N2 -62.9(7) . . . . ?
N7 C02B C02N C01R 1.0(8) . . . . ?
N6 N7 C02B C02N -1.0(7) . . . . ?
N6 N7 C02B C03G 177.6(7) . . . . ?
N6 C01R C02N C02B -0.5(8) . . . . ?
N25 C019 C01D N26 0.9(6) . . . . ?
N25 C019 C01D C030 -176.0(6) . . . . ?
N15 N16 C02I C02L -176.8(7) . . . . ?
N15 N16 C02I C03D 1.0(7) . . . . ?
N15 C01T C03D C02I 0.8(8) . . . . ?
N23 C01E C01Y N24 0.6(7) . . . . ?
N23 C01E C01Y C03Y 178.3(6) . . . . ?
N17 N18 C01L C01U 2.3(6) . . . . ?
N17 N18 C01L C01Z -177.4(6) . . . . ?
N17 C01I C01U C01L 0.2(7) . . . . ?
N3 N2 C02S C01X 0.2(7) . . . . ?
N3 N2 C02S C040 -178.4(7) . . . . ?
N3 N2 B1 N6 63.6(8) . . . . ?
N3 N2 B1 N4 -57.2(7) . . . . ?
N3 C013 C01X C02S -0.3(8) . . . . ?
N5 N4 C029 C01V -1.2(8) . . . . ?
N5 N4 C029 C03F 177.5(6) . . . . ?
N5 N4 B1 N6 -56.6(8) . . . . ?
N5 N4 B1 N2 63.2(7) . . . . ?
N18 N17 C01I C01U 1.3(7) . . . . ?
N18 N17 C01I C03A -179.9(6) . . . . ?
N18 N17 B3 N19 66.7(7) . . . . ?
N18 N17 B3 N15 -52.8(7) . . . . ?
N18 C01L C01U C01I -1.6(7) . . . . ?
N16 N15 C01T C03D -0.1(7) . . . . ?
N16 N15 C01T C03N 178.9(6) . . . . ?
N16 N15 B3 N19 -52.1(7) . . . . ?
N16 N15 B3 N17 67.8(7) . . . . ?
N16 C02I C03D C01T -1.1(8) . . . . ?
N13 C018 C01F N12 0.6(7) . . . . ?
N13 C018 C01F C03M -179.7(6) . . . . ?
N21 C020 C021 N22 -0.9(8) . . . . ?
N21 C020 C021 C04E -179.9(7) . . . . ?
N4 N5 C02D C01V 1.3(8) . . . . ?
N4 N5 C02D C03O -177.2(7) . . . . ?
N2 N3 C013 C01X 0.4(6) . . . . ?
N2 N3 C013 C023 -177.6(5) . . . . ?
N9 C02M C02Y N8 0.6(7) . . . . ?
N9 C02M C02Y C04K -178.3(7) . . . . ?
C013 N3 N2 C02S -0.4(6) . . . . ?
C013 N3 N2 B1 179.1(5) . . . . ?
C013 C01X C02S N2 0.1(8) . . . . ?
C013 C01X C02S C040 178.6(8) . . . . ?
C6 N26 C01D C019 -1.5(6) . . . . ?
C6 N26 C01D C030 175.8(5) . . . . ?
C6 N25 C019 C01D -0.1(6) . . . . ?
C6 N25 C019 C02P 180.0(5) . . . . ?
C5 N23 C01E C01Y -1.4(7) . . . . ?
C5 N23 C01E C02X 177.6(6) . . . . ?
C5 N24 C01Y C01E 0.4(7) . . . . ?
C5 N24 C01Y C03Y -177.5(6) . . . . ?
C018 N13 C3 Fe3 -178.4(4) . . . . ?
C018 N13 C3 N12 0.3(6) . . . . ?
C019 N25 C6 Fe6 168.4(4) . . . . ?
C019 N25 C6 N26 -0.7(6) . . . . ?
N10 C03B C03E N11 0.8(8) . . . . ?
N10 C03B C03E C042 179.6(7) . . . . ?
C01C N19 B3 N15 -118.8(7) . . . . ?
C01C N19 B3 N17 121.9(7) . . . . ?
C01C C01J C01N N20 -0.1(8) . . . . ?
C01C C01J C01N C02A -179.8(6) . . . . ?
C01D N26 C6 Fe6 -168.1(4) . . . . ?
C01D N26 C6 N25 1.3(6) . . . . ?
C01E N23 C5 Fe5 -170.4(4) . . . . ?
C01E N23 C5 N24 1.6(6) . . . . ?
C01F N12 C3 Fe3 178.9(4) . . . . ?
C01F N12 C3 N13 0.1(6) . . . . ?
C3 N13 C018 C01F -0.6(7) . . . . ?
C3 N13 C018 C02W 176.8(5) . . . . ?
C3 N12 C01F C018 -0.5(7) . . . . ?
C3 N12 C01F C03M 179.7(6) . . . . ?
C1 N9 C02M C02Y 0.2(7) . . . . ?
C1 N9 C02M C039 179.2(6) . . . . ?
C1 N8 C02Y C02M -1.2(8) . . . . ?
C1 N8 C02Y C04K 177.7(6) . . . . ?
C01I N17 N18 W2 172.7(4) . . . . ?
C01I N17 N18 C01L -2.3(6) . . . . ?
C01I N17 B3 N19 -118.0(7) . . . . ?
C01I N17 B3 N15 122.5(6) . . . . ?
C4 N21 C020 C021 0.6(8) . . . . ?
C4 N21 C020 C04C -178.1(6) . . . . ?
C4 N22 C021 C020 1.0(7) . . . . ?
C4 N22 C021 C04E -180.0(6) . . . . ?
C01M C02Q C04L C041 -0.9(13) . . . . ?
C01M C02T C047 C041 -0.3(12) . . . . ?
C01N N20 N19 C01C 0.1(6) . . . . ?
C01N N20 N19 B3 177.4(5) . . . . ?
C2 N10 C03B C03E -0.5(9) . . . . ?
C2 N10 C03B C04R 177.1(7) . . . . ?
C2 N11 C03E C03B -0.8(8) . . . . ?
C2 N11 C03E C042 -179.8(6) . . . . ?
C01P N25 C6 Fe6 -9.3(8) . . . . ?
C01P N25 C6 N26 -178.4(5) . . . . ?
C01P N25 C019 C01D 177.5(5) . . . . ?
C01P N25 C019 C02P -2.4(9) . . . . ?
C01Q C022 C02H C02R -0.8(11) . . . . ?
C01Q C028 C02G C02R 0.4(11) . . . . ?
C01R N6 B1 N4 -123.2(7) . . . . ?
C01R N6 B1 N2 116.8(7) . . . . ?
C01S C03I C048 C04P -2.0(13) . . . . ?
C01S C04B C04O C04P -1.9(16) . . . . ?
C01T N15 N16 W2 173.9(4) . . . . ?
C01T N15 N16 C02I -0.5(7) . . . . ?
C01T N15 B3 N19 120.5(7) . . . . ?
C01T N15 B3 N17 -119.5(7) . . . . ?
C01W C025 C033 C02U 0.2(10) . . . . ?
C01W C027 C034 C02U 1.0(10) . . . . ?
C01Y N24 C5 Fe5 171.2(4) . . . . ?
C01Y N24 C5 N23 -1.3(6) . . . . ?
C01Z C01L C01U C01I 178.1(6) . . . . ?
C020 N21 C4 Fe4 176.6(4) . . . . ?
C020 N21 C4 N22 0.0(7) . . . . ?
C021 N22 C4 Fe4 -177.2(4) . . . . ?
C021 N22 C4 N21 -0.6(7) . . . . ?
C022 C01Q C028 C02G -2.0(9) . . . . ?
C022 C01Q B4 C01M -81.6(7) . . . . ?
C022 C01Q B4 C024 37.4(9) . . . . ?
C022 C01Q B4 C02V 154.1(6) . . . . ?
C022 C02H C02R C02G -1.0(11) . . . . ?
C023 C013 C01X C02S 177.7(6) . . . . ?
C024 C036 C04N C04M -1.6(15) . . . . ?
C024 C03C C03U C04M -0.1(13) . . . . ?
C025 C01W C027 C034 -2.0(9) . . . . ?
C025 C01W B2 C01S 22.0(9) . . . . ?
C025 C01W B2 C026 139.2(7) . . . . ?
C025 C01W B2 C02K -96.9(8) . . . . ?
C026 C03H C03Z C043 0.4(12) . . . . ?
C026 C03L C046 C043 -0.4(13) . . . . ?
C027 C01W C025 C033 1.4(9) . . . . ?
C027 C01W B2 C01S -165.1(6) . . . . ?
C027 C01W B2 C026 -47.9(8) . . . . ?
C027 C01W B2 C02K 76.0(8) . . . . ?
C028 C01Q C022 C02H 2.2(10) . . . . ?
C028 C01Q B4 C01M 90.5(8) . . . . ?
C028 C01Q B4 C024 -150.5(6) . . . . ?
C028 C01Q B4 C02V -33.8(9) . . . . ?
C028 C02G C02R C02H 1.2(11) . . . . ?
C029 N4 B1 N6 117.9(7) . . . . ?
C029 N4 B1 N2 -122.3(7) . . . . ?
C029 C01V C02D N5 -2.1(9) . . . . ?
C029 C01V C02D C03O 176.5(7) . . . . ?
C02B N7 N6 C01R 0.8(7) . . . . ?
C02B N7 N6 B1 -179.5(5) . . . . ?
C02C N12 C01F C018 179.1(6) . . . . ?
C02C N12 C01F C03M -0.7(9) . . . . ?
C02C N12 C3 Fe3 -0.7(8) . . . . ?
C02C N12 C3 N13 -179.4(5) . . . . ?
C02D N5 N4 C029 -0.1(7) . . . . ?
C02D N5 N4 B1 175.4(6) . . . . ?
C02D C01V C029 N4 2.0(8) . . . . ?
C02D C01V C029 C03F -176.6(7) . . . . ?
C02E N26 C6 Fe6 11.7(8) . . . . ?
C02E N26 C6 N25 -178.8(5) . . . . ?
C02E N26 C01D C019 178.7(5) . . . . ?
C02E N26 C01D C030 -4.1(9) . . . . ?
C02F N13 C018 C01F 177.6(6) . . . . ?
C02F N13 C018 C02W -5.1(9) . . . . ?
C02F N13 C3 Fe3 3.5(9) . . . . ?
C02F N13 C3 N12 -177.9(6) . . . . ?
B3 N19 C01C C01J -177.2(6) . . . . ?
B3 N19 C01C C02Z 2.4(10) . . . . ?
B3 N15 N16 W2 -12.2(7) . . . . ?
B3 N15 N16 C02I 173.4(5) . . . . ?
B3 N15 C01T C03D -173.4(6) . . . . ?
B3 N15 C01T C03N 5.6(10) . . . . ?
B3 N17 N18 W2 -11.2(6) . . . . ?
B3 N17 N18 C01L 173.8(5) . . . . ?
B3 N17 C01I C01U -174.4(6) . . . . ?
B3 N17 C01I C03A 4.4(10) . . . . ?
C02K C03Q C04I C044 0.6(14) . . . . ?
C02K C049 C04G C044 -2.8(14) . . . . ?
C02L C02I C03D C01T 176.6(7) . . . . ?
C02M N9 C1 Fe1 174.1(4) . . . . ?
C02M N9 C1 N8 -0.9(7) . . . . ?
C02O N21 C4 Fe4 -4.7(9) . . . . ?
C02O N21 C4 N22 178.7(6) . . . . ?
C02O N21 C020 C021 -178.1(6) . . . . ?
C02O N21 C020 C04C 3.2(10) . . . . ?
C02P C019 C01D N26 -179.2(6) . . . . ?
C02P C019 C01D C030 3.8(11) . . . . ?
C02Q C01M C02T C047 0.5(10) . . . . ?
C02Q C01M B4 C01Q 76.7(8) . . . . ?
C02Q C01M B4 C024 -42.1(9) . . . . ?
C02Q C01M B4 C02V -159.7(6) . . . . ?
C02S N2 B1 N6 -117.1(8) . . . . ?
C02S N2 B1 N4 122.1(7) . . . . ?
C02T C01M C02Q C04L 0.1(11) . . . . ?
C02T C01M B4 C01Q -96.8(8) . . . . ?
C02T C01M B4 C024 144.3(6) . . . . ?
C02T C01M B4 C02V 26.7(9) . . . . ?
C02V C032 C03V C045 -0.2(12) . . . . ?
C02V C03X C04D C045 -1.7(14) . . . . ?
C02W C018 C01F N12 -176.3(6) . . . . ?
C02W C018 C01F C03M 3.4(12) . . . . ?
C02X C01E C01Y N24 -178.3(6) . . . . ?
C02X C01E C01Y C03Y -0.6(12) . . . . ?
C02Y N8 C1 Fe1 -173.6(5) . . . . ?
C02Y N8 C1 N9 1.3(7) . . . . ?
C02Z C01C C01J C01N -179.3(7) . . . . ?
C031 N11 C2 Fe2 2.5(9) . . . . ?
C031 N11 C2 N10 -178.9(6) . . . . ?
C031 N11 C03E C03B 178.6(7) . . . . ?
C031 N11 C03E C042 -0.4(10) . . . . ?
C032 C02V B4 C01M -149.5(6) . . . . ?
C032 C02V B4 C01Q -31.1(9) . . . . ?
C032 C02V B4 C024 89.2(8) . . . . ?
C032 C02V C03X C04D 1.1(11) . . . . ?
C032 C03V C045 C04D -0.3(12) . . . . ?
C033 C02U C034 C027 0.9(10) . . . . ?
C034 C02U C033 C025 -1.4(10) . . . . ?
C035 N22 C4 Fe4 2.0(9) . . . . ?
C035 N22 C4 N21 178.7(6) . . . . ?
C035 N22 C021 C020 -178.3(6) . . . . ?
C035 N22 C021 C04E 0.8(10) . . . . ?
C036 C024 C03C C03U 0.6(11) . . . . ?
C036 C024 B4 C01M -31.0(10) . . . . ?
C036 C024 B4 C01Q -145.6(7) . . . . ?
C036 C024 B4 C02V 92.4(8) . . . . ?
C037 N23 C5 Fe5 10.4(9) . . . . ?
C037 N23 C5 N24 -177.6(6) . . . . ?
C037 N23 C01E C01Y 177.8(6) . . . . ?
C037 N23 C01E C02X -3.2(9) . . . . ?
C038 N24 C5 Fe5 -7.9(8) . . . . ?
C038 N24 C5 N23 179.7(5) . . . . ?
C038 N24 C01Y C01E 179.5(6) . . . . ?
C038 N24 C01Y C03Y 1.6(9) . . . . ?
C039 C02M C02Y N8 -178.3(6) . . . . ?
C039 C02M C02Y C04K 2.9(13) . . . . ?
C03A C01I C01U C01L -178.5(7) . . . . ?
C03B N10 C2 Fe2 178.6(5) . . . . ?
C03B N10 C2 N11 0.0(7) . . . . ?
C03C C024 C036 C04N 0.2(12) . . . . ?
C03C C024 B4 C01M 152.6(6) . . . . ?
C03C C024 B4 C01Q 37.9(9) . . . . ?
C03C C024 B4 C02V -84.0(8) . . . . ?
C03C C03U C04M C04N -1.2(15) . . . . ?
C03E N11 C2 Fe2 -178.0(5) . . . . ?
C03E N11 C2 N10 0.5(7) . . . . ?
C03G C02B C02N C01R -177.7(7) . . . . ?
C03H C026 B2 C01S 106.8(8) . . . . ?
C03H C026 B2 C01W -14.3(9) . . . . ?
C03H C026 B2 C02K -132.2(7) . . . . ?
C03H C026 C03L C046 1.9(11) . . . . ?
C03H C03Z C043 C046 1.2(13) . . . . ?
C03I C01S B2 C01W 46.5(9) . . . . ?
C03I C01S B2 C026 -75.4(8) . . . . ?
C03I C01S B2 C02K 161.3(7) . . . . ?
C03I C01S C04B C04O 0.8(13) . . . . ?
C03I C048 C04P C04O 0.9(16) . . . . ?
C03J Si1 N1 Fe3 172.6(4) . . . . ?
C03J Si1 N1 Fe2 55.4(5) . . . . ?
C03J Si1 N1 Fe1 -64.0(6) . . . . ?
B2 C01S C03I C048 175.0(7) . . . . ?
B2 C01S C04B C04O -173.0(8) . . . . ?
B2 C01W C025 C033 174.8(6) . . . . ?
B2 C01W C027 C034 -175.7(6) . . . . ?
B2 C026 C03H C03Z -178.1(7) . . . . ?
B2 C026 C03L C046 178.4(7) . . . . ?
B2 C02K C03Q C04I 176.7(7) . . . . ?
B2 C02K C049 C04G -175.7(7) . . . . ?
C03L C026 C03H C03Z -1.9(10) . . . . ?
C03L C026 B2 C01S -69.3(8) . . . . ?
C03L C026 B2 C01W 169.7(6) . . . . ?
C03L C026 B2 C02K 51.8(8) . . . . ?
C03N C01T C03D C02I -178.2(7) . . . . ?
C03P C01R C02N C02B 179.8(7) . . . . ?
C03Q C02K B2 C01S 130.4(7) . . . . ?
C03Q C02K B2 C01W -110.2(7) . . . . ?
C03Q C02K B2 C026 12.6(9) . . . . ?
C03Q C02K C049 C04G 1.2(11) . . . . ?
B1 N6 C01R C02N -179.9(6) . . . . ?
B1 N6 C01R C03P -0.1(10) . . . . ?
B1 N4 C029 C01V -176.2(6) . . . . ?
B1 N4 C029 C03F 2.5(11) . . . . ?
B1 N2 C02S C01X -179.2(6) . . . . ?
B1 N2 C02S C040 2.2(11) . . . . ?
C03S N9 C1 Fe1 -3.1(9) . . . . ?
C03S N9 C1 N8 -178.1(6) . . . . ?
C03S N9 C02M C02Y 177.5(6) . . . . ?
C03S N9 C02M C039 -3.6(9) . . . . ?
C03T N8 C1 Fe1 5.3(10) . . . . ?
C03T N8 C1 N9 -179.8(6) . . . . ?
C03T N8 C02Y C02M 179.8(7) . . . . ?
C03T N8 C02Y C04K -1.2(10) . . . . ?
C03U C04M C04N C036 2.1(16) . . . . ?
C03V C045 C04D C03X 1.2(13) . . . . ?
B4 C01M C02Q C04L -174.0(7) . . . . ?
B4 C01M C02T C047 174.5(6) . . . . ?
B4 C01Q C022 C02H 175.1(7) . . . . ?
B4 C01Q C028 C02G -174.8(6) . . . . ?
B4 C024 C036 C04N -176.4(8) . . . . ?
B4 C024 C03C C03U 177.3(7) . . . . ?
B4 C02V C032 C03V -173.0(6) . . . . ?
B4 C02V C03X C04D 174.0(7) . . . . ?
C03X C02V C032 C03V -0.2(10) . . . . ?
C03X C02V B4 C01M 38.3(9) . . . . ?
C03X C02V B4 C01Q 156.7(6) . . . . ?
C03X C02V B4 C024 -83.0(8) . . . . ?
C03Z C043 C046 C03L -1.2(13) . . . . ?
C047 C041 C04L C02Q 1.0(13) . . . . ?
C049 C02K B2 C01S -53.1(8) . . . . ?
C049 C02K B2 C01W 66.3(8) . . . . ?
C049 C02K B2 C026 -170.8(6) . . . . ?
C049 C02K C03Q C04I -0.1(10) . . . . ?
C04A Si2 N14 Fe6 -60.4(6) . . . . ?
C04A Si2 N14 Fe5 -178.8(4) . . . . ?
C04A Si2 N14 Fe4 62.1(5) . . . . ?
C04B C01S C03I C048 1.2(11) . . . . ?
C04B C01S B2 C01W -140.2(7) . . . . ?
C04B C01S B2 C026 97.9(8) . . . . ?
C04B C01S B2 C02K -25.4(10) . . . . ?
C04B C04O C04P C048 0.9(17) . . . . ?
C04C C020 C021 N22 177.7(7) . . . . ?
C04C C020 C021 C04E -1.2(14) . . . . ?
C04F N10 C2 Fe2 -0.7(10) . . . . ?
C04F N10 C2 N11 -179.3(7) . . . . ?
C04F N10 C03B C03E 178.8(7) . . . . ?
C04F N10 C03B C04R -3.6(12) . . . . ?
C04G C044 C04I C03Q -2.3(17) . . . . ?
C04H Si2 N14 Fe6 178.3(5) . . . . ?
C04H Si2 N14 Fe5 59.8(6) . . . . ?
C04H Si2 N14 Fe4 -59.2(6) . . . . ?
C04I C044 C04G C049 3.3(16) . . . . ?
C04J Si2 N14 Fe6 58.8(6) . . . . ?
C04J Si2 N14 Fe5 -59.6(5) . . . . ?
C04J Si2 N14 Fe4 -178.6(4) . . . . ?
C04L C041 C047 C02T -0.5(13) . . . . ?
C04Q Si1 N1 Fe3 50.5(7) . . . . ?
C04Q Si1 N1 Fe2 -66.7(6) . . . . ?
C04Q Si1 N1 Fe1 173.9(5) . . . . ?
C04R C03B C03E N11 -176.6(8) . . . . ?
C04R C03B C03E C042 2.3(16) . . . . ?
C04S Si1 N1 Fe3 -68.7(6) . . . . ?
C04S Si1 N1 Fe2 174.1(5) . . . . ?
C04S Si1 N1 Fe1 54.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.108 0.000 0.000 619.1 123.5 ?
2 0.000 0.000 0.500 685.1 69.0 ?
3 -0.500 0.500 0.000 685.1 69.0 ?
4 -0.507 0.500 0.500 619.1 123.5 ?
5 0.198 0.409 0.997 16.8 0.0 ?
6 0.209 0.236 0.289 9.3 0.0 ?
7 0.208 0.264 0.757 8.3 0.0 ?
8 0.302 0.909 0.503 16.8 0.0 ?
9 0.291 0.736 0.211 9.3 0.0 ?
10 0.292 0.764 0.743 8.3 0.0 ?
11 0.698 0.091 0.497 16.8 0.0 ?
12 0.708 0.236 0.257 8.3 0.0 ?
13 0.709 0.264 0.789 9.3 0.0 ?
14 0.802 0.591 0.003 16.8 0.0 ?
15 0.792 0.736 0.243 8.3 0.0 ?
16 0.791 0.764 0.711 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
