# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_abs_gaus_error
_database_code_depnum_ccdc_archive 'CCDC 2279975'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;Department of Chemistry, National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cp*Fe(μ3,η5:2:2-P5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2
_chemical_formula_moiety         'C70 H93 B2 Fe Mo2 N4 P5, 2(C H2 Cl2)'
_chemical_formula_sum            'C72 H97 B2 Cl4 Fe Mo2 N4 P5'
_chemical_formula_weight         1584.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C20H30FeP5Mo2N2B2C20H30CH2Cl2)3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.7702(3)
_cell_length_b                   13.1154(3)
_cell_length_c                   24.2746(4)
_cell_angle_alpha                90.203(2)
_cell_angle_beta                 90.567(2)
_cell_angle_gamma                117.810(2)
_cell_volume                     3595.75(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15950
_cell_measurement_temperature    89.9(4)
_cell_measurement_theta_max      74.1630
_cell_measurement_theta_min      3.9150
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    7.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 0 0.0134
8 -5 -1 0.1580
0 -7 0 0.0329
0 2 -15 0.0132
1 -2 15 0.0159
-5 3 13 0.0892
6 -4 -10 0.1214
1 -5 12 0.0164
-7 1 -7 0.1341
-1 1 -16 0.0194
1 0 16 0.0123

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0290 7.5439 -0.2238 -0.7013 -0.5995 0.3857
8.1380 -5.2256 -1.2587 -0.1629 -0.1389 -0.9768
-0.3780 -7.3409 0.2885 0.7149 0.6111 -0.3398
-0.2145 2.0282 -15.2594 0.4301 -0.9009 0.0574
0.5510 -2.3099 15.1558 -0.4286 0.8978 -0.1014
-4.8291 2.6688 12.8682 -0.3416 0.7160 0.6088
6.3173 -4.3244 -9.9270 0.2526 -0.5297 -0.8097
0.6632 -4.9827 12.3812 -0.0762 0.9629 -0.2589
-7.0587 1.3009 -6.8464 0.7604 -0.0195 0.6492
-1.0291 0.6111 -15.6147 0.6488 -0.7591 0.0544
0.5447 -0.1959 15.7094 -0.6497 0.7601 0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25909
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.319
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -21.00   0.50    4.00    --  -45.15 -57.00 -90.00  188
  2  ω    -66.00  24.00   0.50    4.00    --  -45.15  57.00  60.00  180
  3  ω    -22.00  67.00   0.50    4.00    --   45.15 -57.00-120.00  178
  4  ω     94.00 169.00   0.50   16.00    --  104.50  30.00  60.00  150
  5  ω     57.00 103.00   0.50   16.00    --  104.50 -94.00  60.00   92
  6  ω     32.00 125.00   0.50   16.00    --  104.50 -30.00-180.00  186
  7  ω     49.00  75.00   0.50   16.00    --  104.50 -77.00 150.00   52
  8  ω    112.00 168.00   0.50   16.00    --  104.50  77.00 120.00  112
  9  ω     32.00 127.00   0.50   16.00    --  104.50 -30.00  30.00  190
 10  ω     84.00 119.00   0.50   16.00    --  104.50 -77.00 150.00   70
 11  ω    104.00 176.00   0.50   16.00    --  104.50  77.00 -30.00  144
 12  ω     47.00 106.00   0.50   16.00    --  104.50 -94.00 150.00  118
 13  ω     64.00 112.00   0.50   16.00    --  104.50-125.00 -30.00   96
 14  ω     59.00 126.00   0.50   16.00    --  104.50 -45.00 -60.00  134
 15  ω     44.00 108.00   0.50   16.00    --  104.50-105.00 -14.11  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0867956000
_diffrn_orient_matrix_UB_12      -0.0944674000
_diffrn_orient_matrix_UB_13      -0.0395245000
_diffrn_orient_matrix_UB_21      -0.0596476000
_diffrn_orient_matrix_UB_22      -0.0782346000
_diffrn_orient_matrix_UB_23      0.0494810000
_diffrn_orient_matrix_UB_31      -0.0866834000
_diffrn_orient_matrix_UB_32      0.0509162000
_diffrn_orient_matrix_UB_33      0.0042240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11415
_reflns_number_total             13807
_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       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.021
_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)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38), C53(H53), C56(H56), C65(H65), C68(H68)
2.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C31(H31), C32(H32), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C49(H49), C50(H50), C51(H51), C61(H61), C62(H62), C63(H63)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6088(3) 0.7857(2) 0.78768(12) 0.0131(6) Uani 1 1 d . . . . .
B2 B 0.3184(3) 0.6699(2) 0.64586(13) 0.0134(6) Uani 1 1 d . . . . .
C1 C 0.0242(3) 0.4522(2) 0.90940(13) 0.0215(6) Uani 1 1 d . . . . .
C2 C -0.0177(3) 0.5326(3) 0.89487(13) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.0559(3) 0.6387(3) 0.92358(13) 0.0217(6) Uani 1 1 d . . . . .
C4 C 0.1415(3) 0.6228(3) 0.95613(12) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.1209(3) 0.5075(3) 0.94759(12) 0.0212(6) Uani 1 1 d . . . . .
C6 C -0.0255(3) 0.3305(3) 0.88877(15) 0.0277(7) Uani 1 1 d . . . . .
H6A H -0.083214 0.278467 0.915089 0.041 Uiso 1 1 calc R U . . .
H6B H 0.038716 0.310117 0.884746 0.041 Uiso 1 1 calc R U . . .
H6C H -0.064575 0.323415 0.852961 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1201(3) 0.5100(3) 0.85795(15) 0.0318(7) Uani 1 1 d . . . . .
H7A H -0.122491 0.460195 0.827254 0.048 Uiso 1 1 calc R U . . .
H7B H -0.111661 0.583118 0.843549 0.048 Uiso 1 1 calc R U . . .
H7C H -0.193702 0.471695 0.878744 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0423(3) 0.7462(3) 0.92198(16) 0.0305(7) Uani 1 1 d . . . . .
H8A H 0.008238 0.750863 0.886320 0.046 Uiso 1 1 calc R U . . .
H8B H 0.120014 0.813642 0.927017 0.046 Uiso 1 1 calc R U . . .
H8C H -0.010235 0.744241 0.951568 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2349(3) 0.7088(3) 0.99366(14) 0.0290(7) Uani 1 1 d . . . . .
H9A H 0.244803 0.786038 0.985829 0.044 Uiso 1 1 calc R U . . .
H9B H 0.309982 0.707348 0.987677 0.044 Uiso 1 1 calc R U . . .
H9C H 0.211085 0.689378 1.032037 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1882(3) 0.4551(3) 0.97604(14) 0.0258(6) Uani 1 1 d . . . . .
H10A H 0.164407 0.440982 1.014675 0.039 Uiso 1 1 calc R U . . .
H10B H 0.273226 0.507902 0.974216 0.039 Uiso 1 1 calc R U . . .
H10C H 0.171061 0.381978 0.957908 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7489(2) 0.8358(2) 0.78928(11) 0.0145(5) Uani 1 1 d . . . . .
C12 C 0.8314(3) 0.9499(2) 0.80343(12) 0.0182(5) Uani 1 1 d . . . . .
H12 H 0.803473 1.003011 0.813270 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9526(3) 0.9866(3) 0.80337(13) 0.0236(6) Uani 1 1 d . . . . .
H13 H 1.006019 1.063758 0.813676 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9959(3) 0.9119(3) 0.78845(14) 0.0281(7) Uani 1 1 d . . . . .
H14 H 1.078788 0.937710 0.787888 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9171(3) 0.7986(3) 0.77423(14) 0.0249(6) Uani 1 1 d . . . . .
H15 H 0.946120 0.746575 0.763937 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7962(3) 0.7618(2) 0.77510(12) 0.0186(6) Uani 1 1 d . . . . .
H16 H 0.743470 0.683861 0.765788 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5601(2) 0.5906(2) 0.83224(12) 0.0139(5) Uani 1 1 d . . . . .
C18 C 0.5960(2) 0.6216(2) 0.88858(12) 0.0169(5) Uani 1 1 d . . . . .
C19 C 0.5987(3) 0.5389(3) 0.92373(13) 0.0216(6) Uani 1 1 d . . . . .
H19 H 0.619734 0.558940 0.961342 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5717(3) 0.4287(3) 0.90603(13) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.571730 0.373453 0.931253 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5450(3) 0.4009(2) 0.85120(13) 0.0201(6) Uani 1 1 d . . . . .
H21 H 0.530062 0.326771 0.838335 0.024 Uiso 1 1 calc R U . . .
C22 C 0.5394(2) 0.4794(2) 0.81400(12) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.6399(3) 0.7412(2) 0.91339(12) 0.0176(5) Uani 1 1 d . . . . .
H23 H 0.623459 0.789774 0.886541 0.021 Uiso 1 1 calc R U . . .
C24 C 0.5798(3) 0.7404(3) 0.96818(13) 0.0244(6) Uani 1 1 d . . . . .
H24A H 0.493659 0.699640 0.963048 0.037 Uiso 1 1 calc R U . . .
H24B H 0.604311 0.819933 0.980115 0.037 Uiso 1 1 calc R U . . .
H24C H 0.603324 0.701295 0.996266 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7742(3) 0.7961(3) 0.92362(13) 0.0233(6) Uani 1 1 d . . . . .
H25A H 0.791120 0.752842 0.952058 0.035 Uiso 1 1 calc R U . . .
H25B H 0.803607 0.876192 0.935923 0.035 Uiso 1 1 calc R U . . .
H25C H 0.813408 0.794402 0.889402 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5123(3) 0.4401(2) 0.75455(12) 0.0195(6) Uani 1 1 d . . . . .
H26 H 0.514727 0.505226 0.732352 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3886(3) 0.3381(3) 0.74871(14) 0.0258(6) Uani 1 1 d . . . . .
H27A H 0.373363 0.312782 0.710099 0.039 Uiso 1 1 calc R U . . .
H27B H 0.329723 0.361369 0.760638 0.039 Uiso 1 1 calc R U . . .
H27C H 0.383232 0.274510 0.771653 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6046(3) 0.4078(3) 0.73160(14) 0.0258(7) Uani 1 1 d . . . . .
H28A H 0.596162 0.337477 0.749416 0.039 Uiso 1 1 calc R U . . .
H28B H 0.684260 0.470818 0.738989 0.039 Uiso 1 1 calc R U . . .
H28C H 0.592400 0.394564 0.691764 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6164(2) 0.9779(2) 0.76931(12) 0.0139(5) Uani 1 1 d . . . . .
C30 C 0.6262(2) 1.0531(2) 0.81327(12) 0.0170(5) Uani 1 1 d . . . . .
C31 C 0.6914(3) 1.1721(2) 0.80602(13) 0.0209(6) Uani 1 1 d . . . . .
H31 H 0.696616 1.222521 0.835337 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7485(3) 1.2183(2) 0.75719(14) 0.0211(6) Uani 1 1 d . . . . .
H32 H 0.792050 1.299477 0.752906 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7411(3) 1.1449(2) 0.71487(13) 0.0196(6) Uani 1 1 d . . . . .
H33 H 0.780882 1.176757 0.681461 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6771(2) 1.0250(2) 0.71946(12) 0.0153(5) Uani 1 1 d . . . . .
C35 C 0.5751(3) 1.0104(2) 0.87037(12) 0.0186(6) Uani 1 1 d . . . . .
H35 H 0.523496 0.925150 0.867948 0.022 Uiso 1 1 calc R U . . .
C36 C 0.6756(3) 1.0343(3) 0.91203(13) 0.0258(6) Uani 1 1 d . . . . .
H36A H 0.722216 0.997151 0.899255 0.039 Uiso 1 1 calc R U . . .
H36B H 0.641882 1.003340 0.948015 0.039 Uiso 1 1 calc R U . . .
H36C H 0.726899 1.117648 0.915368 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5004(3) 1.0651(3) 0.89203(14) 0.0271(7) Uani 1 1 d . . . . .
H37A H 0.550584 1.148213 0.897027 0.041 Uiso 1 1 calc R U . . .
H37B H 0.466041 1.030540 0.927425 0.041 Uiso 1 1 calc R U . . .
H37C H 0.436729 1.051349 0.865504 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6798(3) 0.9515(2) 0.67136(12) 0.0181(6) Uani 1 1 d . . . . .
H38 H 0.631173 0.868476 0.681112 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6276(3) 0.9747(4) 0.61904(14) 0.0347(8) Uani 1 1 d . . . . .
H39A H 0.547733 0.963731 0.626346 0.052 Uiso 1 1 calc R U . . .
H39B H 0.623874 0.921146 0.589883 0.052 Uiso 1 1 calc R U . . .
H39C H 0.677806 1.054101 0.607244 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8061(3) 0.9728(3) 0.65910(14) 0.0241(6) Uani 1 1 d . . . . .
H40A H 0.854281 1.053208 0.648147 0.036 Uiso 1 1 calc R U . . .
H40B H 0.803732 0.921515 0.629134 0.036 Uiso 1 1 calc R U . . .
H40C H 0.840835 0.957456 0.692180 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3177(2) 0.6838(2) 0.58097(12) 0.0160(5) Uani 1 1 d . . . . .
C42 C 0.2841(2) 0.5923(2) 0.54272(12) 0.0178(5) Uani 1 1 d . . . . .
H42 H 0.258596 0.516371 0.555923 0.021 Uiso 1 1 calc R U . . .
C43 C 0.2872(3) 0.6102(3) 0.48636(13) 0.0237(6) Uani 1 1 d . . . . .
H43 H 0.262928 0.546599 0.461699 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3255(3) 0.7203(3) 0.46560(14) 0.0283(7) Uani 1 1 d . . . . .
H44 H 0.328566 0.732423 0.426961 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3590(3) 0.8120(3) 0.50182(14) 0.0297(7) Uani 1 1 d . . . . .
H45 H 0.386286 0.887861 0.488111 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3530(3) 0.7935(3) 0.55860(12) 0.0206(6) Uani 1 1 d . . . . .
H46 H 0.373352 0.857112 0.582878 0.025 Uiso 1 1 calc R U . . .
C47 C 0.3539(2) 0.4958(2) 0.64304(11) 0.0136(5) Uani 1 1 d . . . . .
C48 C 0.4616(3) 0.5194(2) 0.61756(11) 0.0155(5) Uani 1 1 d . . . . .
C49 C 0.4704(3) 0.4305(2) 0.59003(12) 0.0192(6) Uani 1 1 d . . . . .
H49 H 0.543366 0.445557 0.573645 0.023 Uiso 1 1 calc R U . . .
C50 C 0.3752(3) 0.3202(2) 0.58581(12) 0.0212(6) Uani 1 1 d . . . . .
H50 H 0.383346 0.260752 0.566958 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2686(3) 0.2983(2) 0.60945(12) 0.0202(6) Uani 1 1 d . . . . .
H51 H 0.203176 0.223289 0.606164 0.024 Uiso 1 1 calc R U . . .
C52 C 0.2552(3) 0.3839(2) 0.63798(12) 0.0178(5) Uani 1 1 d . . . . .
C53 C 0.5679(3) 0.6395(2) 0.61606(12) 0.0187(6) Uani 1 1 d . . . . .
H53 H 0.548923 0.693209 0.638109 0.022 Uiso 1 1 calc R U . . .
C54 C 0.6797(3) 0.6423(3) 0.63999(14) 0.0253(6) Uani 1 1 d . . . . .
H54A H 0.665615 0.614948 0.678057 0.038 Uiso 1 1 calc R U . . .
H54B H 0.744417 0.721470 0.639403 0.038 Uiso 1 1 calc R U . . .
H54C H 0.701255 0.592329 0.617936 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5935(3) 0.6839(3) 0.55660(14) 0.0256(6) Uani 1 1 d . . . . .
H55A H 0.610547 0.631138 0.534215 0.038 Uiso 1 1 calc R U . . .
H55B H 0.662029 0.760818 0.556514 0.038 Uiso 1 1 calc R U . . .
H55C H 0.524322 0.687844 0.541183 0.038 Uiso 1 1 calc R U . . .
C56 C 0.1321(3) 0.3529(2) 0.65950(13) 0.0206(6) Uani 1 1 d . . . . .
H56 H 0.135261 0.423845 0.676548 0.025 Uiso 1 1 calc R U . . .
C57 C 0.0407(3) 0.3137(3) 0.61257(14) 0.0269(7) Uani 1 1 d . . . . .
H57A H 0.067482 0.372389 0.583806 0.040 Uiso 1 1 calc R U . . .
H57B H -0.035422 0.302652 0.626722 0.040 Uiso 1 1 calc R U . . .
H57C H 0.031492 0.240785 0.597086 0.040 Uiso 1 1 calc R U . . .
C58 C 0.0910(3) 0.2585(3) 0.70384(14) 0.0262(7) Uani 1 1 d . . . . .
H58A H 0.088639 0.188446 0.688249 0.039 Uiso 1 1 calc R U . . .
H58B H 0.011757 0.241678 0.716199 0.039 Uiso 1 1 calc R U . . .
H58C H 0.146419 0.285482 0.735221 0.039 Uiso 1 1 calc R U . . .
C59 C 0.2238(2) 0.8007(2) 0.66711(11) 0.0146(5) Uani 1 1 d . . . . .
C60 C 0.2628(3) 0.9195(2) 0.67449(12) 0.0170(5) Uani 1 1 d . . . . .
C61 C 0.1844(3) 0.9651(3) 0.66534(13) 0.0224(6) Uani 1 1 d . . . . .
H61 H 0.211900 1.045501 0.670141 0.027 Uiso 1 1 calc R U . . .
C62 C 0.0684(3) 0.8959(3) 0.64955(14) 0.0266(7) Uani 1 1 d . . . . .
H62 H 0.015734 0.927646 0.644056 0.032 Uiso 1 1 calc R U . . .
C63 C 0.0302(3) 0.7795(3) 0.64188(14) 0.0258(6) Uani 1 1 d . . . . .
H63 H -0.049929 0.731615 0.631212 0.031 Uiso 1 1 calc R U . . .
C64 C 0.1047(3) 0.7289(2) 0.64919(12) 0.0184(6) Uani 1 1 d . . . . .
C65 C 0.3869(3) 1.0044(2) 0.69367(13) 0.0182(6) Uani 1 1 d . . . . .
H65 H 0.434900 0.962274 0.696033 0.022 Uiso 1 1 calc R U . . .
C66 C 0.3836(3) 1.0510(3) 0.75109(13) 0.0253(6) Uani 1 1 d . . . . .
H66A H 0.332487 1.088066 0.750286 0.038 Uiso 1 1 calc R U . . .
H66B H 0.463913 1.107418 0.762483 0.038 Uiso 1 1 calc R U . . .
H66C H 0.352432 0.987241 0.777313 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4481(3) 1.1050(3) 0.65321(14) 0.0266(7) Uani 1 1 d . . . . .
H67A H 0.441067 1.074388 0.615709 0.040 Uiso 1 1 calc R U . . .
H67B H 0.532041 1.149708 0.663416 0.040 Uiso 1 1 calc R U . . .
H67C H 0.410257 1.154978 0.654807 0.040 Uiso 1 1 calc R U . . .
C68 C 0.0504(2) 0.6009(2) 0.63627(13) 0.0205(6) Uani 1 1 d . . . . .
H68 H 0.110866 0.574521 0.644284 0.025 Uiso 1 1 calc R U . . .
C69 C 0.0165(3) 0.5799(3) 0.57458(14) 0.0268(7) Uani 1 1 d . . . . .
H69A H -0.043019 0.605027 0.566118 0.040 Uiso 1 1 calc R U . . .
H69B H -0.016052 0.497488 0.566041 0.040 Uiso 1 1 calc R U . . .
H69C H 0.087010 0.623665 0.552376 0.040 Uiso 1 1 calc R U . . .
C70 C -0.0602(3) 0.5291(3) 0.67105(15) 0.0281(7) Uani 1 1 d . . . . .
H70A H -0.038915 0.542316 0.710279 0.042 Uiso 1 1 calc R U . . .
H70B H -0.090553 0.447065 0.662241 0.042 Uiso 1 1 calc R U . . .
H70C H -0.121279 0.552220 0.662710 0.042 Uiso 1 1 calc R U . . .
Fe1 Fe 0.15965(4) 0.59457(4) 0.87253(2) 0.01375(9) Uani 1 1 d . . . . .
Mo1 Mo 0.36798(2) 0.76949(2) 0.75841(2) 0.01032(6) Uani 1 1 d . . . . .
Mo2 Mo 0.36896(2) 0.60229(2) 0.75701(2) 0.01023(6) Uani 1 1 d . . . . .
N1 N 0.54944(19) 0.85500(17) 0.77540(9) 0.0124(4) Uani 1 1 d . . . . .
N2 N 0.53468(19) 0.66187(18) 0.79596(9) 0.0123(4) Uani 1 1 d . . . . .
N3 N 0.3015(2) 0.75208(18) 0.68137(9) 0.0128(4) Uani 1 1 d . . . . .
N4 N 0.3417(2) 0.58444(18) 0.67337(9) 0.0125(4) Uani 1 1 d . . . . .
P1 P 0.37227(6) 0.68204(6) 0.86437(3) 0.01640(14) Uani 1 1 d . . . . .
P2 P 0.26901(6) 0.50060(6) 0.84681(3) 0.01667(14) Uani 1 1 d . . . . .
P3 P 0.15392(6) 0.51248(6) 0.78030(3) 0.01696(14) Uani 1 1 d . . . . .
P4 P 0.14377(6) 0.67840(6) 0.78776(3) 0.01792(14) Uani 1 1 d . . . . .
P5 P 0.28069(6) 0.78311(6) 0.84887(3) 0.01694(14) Uani 1 1 d . . . . .
C71 C 0.1247(4) 0.8785(4) 0.51329(18) 0.0437(9) Uani 1 1 d . . . . .
H71A H 0.137395 0.840694 0.546071 0.052 Uiso 1 1 calc R U . . .
H71B H 0.140085 0.843393 0.480212 0.052 Uiso 1 1 calc R U . . .
Cl11 Cl -0.02564(12) 0.85166(11) 0.51140(5) 0.0555(3) Uani 1 1 d . . . . .
Cl12 Cl 0.22610(12) 1.02584(9) 0.51566(5) 0.0569(3) Uani 1 1 d . . . . .
C72 C 0.1240(4) 1.0638(4) 0.92806(18) 0.0474(10) Uani 1 1 d . . . . .
H72A H 0.158837 1.045346 0.960725 0.057 Uiso 1 1 calc R U . . .
H72B H 0.083014 0.993078 0.905204 0.057 Uiso 1 1 calc R U . . .
Cl13 Cl 0.02028(10) 1.11114(8) 0.94962(4) 0.0444(2) Uani 1 1 d . . . . .
Cl14 Cl 0.23725(12) 1.17305(14) 0.88962(6) 0.0724(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.592(4) . ?
B1 N1 1.460(4) . ?
B1 N2 1.465(3) . ?
B2 C41 1.587(4) . ?
B2 N3 1.471(4) . ?
B2 N4 1.451(4) . ?
C1 C2 1.432(4) . ?
C1 C5 1.431(4) . ?
C1 C6 1.497(4) . ?
C1 Fe1 2.076(3) . ?
C2 C3 1.436(4) . ?
C2 C7 1.488(5) . ?
C2 Fe1 2.097(3) . ?
C3 C4 1.435(5) . ?
C3 C8 1.499(4) . ?
C3 Fe1 2.090(3) . ?
C4 C5 1.423(4) . ?
C4 C9 1.497(4) . ?
C4 Fe1 2.096(3) . ?
C5 C10 1.493(4) . ?
C5 Fe1 2.091(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.408(4) . ?
C11 C16 1.405(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(4) . ?
C17 C22 1.423(4) . ?
C17 N2 1.428(3) . ?
C18 C19 1.395(4) . ?
C18 C23 1.517(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(4) . ?
C22 C26 1.512(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.540(4) . ?
C23 C25 1.536(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.525(4) . ?
C26 C28 1.535(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.415(4) . ?
C29 C34 1.422(4) . ?
C29 N1 1.438(3) . ?
C30 C31 1.397(4) . ?
C30 C35 1.531(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(4) . ?
C34 C38 1.523(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.538(4) . ?
C35 C37 1.531(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.525(5) . ?
C38 C40 1.535(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.410(4) . ?
C41 C46 1.405(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(4) . ?
C47 C52 1.424(4) . ?
C47 N4 1.444(3) . ?
C48 C49 1.391(4) . ?
C48 C53 1.527(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(4) . ?
C52 C56 1.526(4) . ?
C53 H53 1.0000 . ?
C53 C54 1.521(4) . ?
C53 C55 1.538(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.528(4) . ?
C56 C58 1.543(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.408(4) . ?
C59 C64 1.427(4) . ?
C59 N3 1.447(3) . ?
C60 C61 1.401(4) . ?
C60 C65 1.517(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.401(4) . ?
C64 C68 1.517(4) . ?
C65 H65 1.0000 . ?
C65 C66 1.528(4) . ?
C65 C67 1.543(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.543(4) . ?
C68 C70 1.544(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
Fe1 P1 2.4152(8) . ?
Fe1 P2 2.3402(8) . ?
Fe1 P3 2.4664(8) . ?
Fe1 P4 2.3875(8) . ?
Fe1 P5 2.3010(8) . ?
Mo1 Mo2 2.1989(3) . ?
Mo1 N1 2.086(2) . ?
Mo1 N3 2.014(2) . ?
Mo1 P1 2.8305(7) . ?
Mo1 P4 2.6433(7) . ?
Mo1 P5 2.5156(7) . ?
Mo2 N2 2.096(2) . ?
Mo2 N4 2.051(2) . ?
Mo2 P1 2.7973(8) . ?
Mo2 P2 2.5782(7) . ?
Mo2 P3 2.5031(7) . ?
P1 P2 2.1534(10) . ?
P1 P5 2.1697(10) . ?
P2 P3 2.2270(10) . ?
P3 P4 2.2464(9) . ?
P4 P5 2.1994(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl11 1.783(5) . ?
C71 Cl12 1.754(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 Cl13 1.787(5) . ?
C72 Cl14 1.766(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 C11 123.7(2) . . ?
N1 B1 N2 117.7(2) . . ?
N2 B1 C11 118.5(2) . . ?
N3 B2 C41 119.1(2) . . ?
N4 B2 C41 124.1(2) . . ?
N4 B2 N3 116.7(2) . . ?
C2 C1 C6 125.9(3) . . ?
C2 C1 Fe1 70.70(16) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 C6 125.8(3) . . ?
C5 C1 Fe1 70.49(16) . . ?
C6 C1 Fe1 125.1(2) . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 C7 126.4(3) . . ?
C1 C2 Fe1 69.15(17) . . ?
C3 C2 C7 126.3(3) . . ?
C3 C2 Fe1 69.68(16) . . ?
C7 C2 Fe1 127.4(2) . . ?
C2 C3 C8 125.9(3) . . ?
C2 C3 Fe1 70.19(16) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C8 125.6(3) . . ?
C4 C3 Fe1 70.17(16) . . ?
C8 C3 Fe1 127.6(2) . . ?
C3 C4 C9 127.5(3) . . ?
C3 C4 Fe1 69.72(17) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 124.9(3) . . ?
C5 C4 Fe1 69.97(17) . . ?
C9 C4 Fe1 126.7(2) . . ?
C1 C5 C10 127.2(3) . . ?
C1 C5 Fe1 69.34(17) . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 C10 124.3(3) . . ?
C4 C5 Fe1 70.31(16) . . ?
C10 C5 Fe1 127.8(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 B1 125.5(2) . . ?
C16 C11 B1 118.3(2) . . ?
C16 C11 C12 116.2(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 118.9 . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C22 C17 C18 117.6(2) . . ?
C22 C17 N2 119.5(3) . . ?
N2 C17 C18 122.7(2) . . ?
C17 C18 C23 125.3(2) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 115.7(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 122.9(2) . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 C26 116.6(2) . . ?
C18 C23 H23 108.6 . . ?
C18 C23 C24 112.9(2) . . ?
C18 C23 C25 109.6(2) . . ?
C24 C23 H23 108.6 . . ?
C25 C23 H23 108.6 . . ?
C25 C23 C24 108.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.3 . . ?
C22 C26 C27 110.7(3) . . ?
C22 C26 C28 111.2(3) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C28 110.1(2) . . ?
C28 C26 H26 108.3 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 N1 120.6(2) . . ?
C34 C29 N1 120.1(2) . . ?
C29 C30 C35 123.0(2) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 C35 117.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C38 123.3(2) . . ?
C33 C34 C29 118.7(3) . . ?
C33 C34 C38 118.0(2) . . ?
C30 C35 H35 108.1 . . ?
C30 C35 C36 110.1(2) . . ?
C30 C35 C37 113.5(2) . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C37 C35 C36 108.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 108.4 . . ?
C34 C38 C39 111.5(2) . . ?
C34 C38 C40 111.9(2) . . ?
C39 C38 H38 108.4 . . ?
C39 C38 C40 108.2(3) . . ?
C40 C38 H38 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 B2 124.5(2) . . ?
C46 C41 B2 119.4(2) . . ?
C46 C41 C42 116.1(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.2(3) . . ?
C45 C46 H46 118.9 . . ?
C48 C47 C52 119.8(2) . . ?
C48 C47 N4 120.8(2) . . ?
C52 C47 N4 119.4(2) . . ?
C47 C48 C53 123.3(2) . . ?
C49 C48 C47 118.8(3) . . ?
C49 C48 C53 117.9(3) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.9(3) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C56 123.7(2) . . ?
C51 C52 C47 118.9(3) . . ?
C51 C52 C56 117.3(3) . . ?
C48 C53 H53 108.5 . . ?
C48 C53 C55 110.7(2) . . ?
C54 C53 C48 112.6(2) . . ?
C54 C53 H53 108.5 . . ?
C54 C53 C55 108.1(2) . . ?
C55 C53 H53 108.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56 108.0 . . ?
C52 C56 C57 111.0(3) . . ?
C52 C56 C58 112.6(2) . . ?
C57 C56 H56 108.0 . . ?
C57 C56 C58 109.1(2) . . ?
C58 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 118.9(2) . . ?
C60 C59 N3 119.9(2) . . ?
C64 C59 N3 121.0(2) . . ?
C59 C60 C65 123.8(2) . . ?
C61 C60 C59 120.0(3) . . ?
C61 C60 C65 116.2(2) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.5(3) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.6(3) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C64 122.8(3) . . ?
C64 C63 H63 118.6 . . ?
C59 C64 C68 125.7(2) . . ?
C63 C64 C59 118.2(3) . . ?
C63 C64 C68 116.0(3) . . ?
C60 C65 H65 108.1 . . ?
C60 C65 C66 110.3(2) . . ?
C60 C65 C67 112.2(3) . . ?
C66 C65 H65 108.1 . . ?
C66 C65 C67 110.0(2) . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68 108.5 . . ?
C64 C68 C69 109.6(2) . . ?
C64 C68 C70 112.3(3) . . ?
C69 C68 H68 108.5 . . ?
C69 C68 C70 109.3(3) . . ?
C70 C68 H68 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C1 Fe1 C2 40.15(12) . . ?
C1 Fe1 C3 67.32(12) . . ?
C1 Fe1 C4 67.40(12) . . ?
C1 Fe1 C5 40.17(12) . . ?
C1 Fe1 P1 138.54(9) . . ?
C1 Fe1 P2 95.60(9) . . ?
C1 Fe1 P3 99.54(9) . . ?
C1 Fe1 P4 125.59(9) . . ?
C1 Fe1 P5 160.35(9) . . ?
C2 Fe1 P1 168.97(9) . . ?
C2 Fe1 P2 132.19(9) . . ?
C2 Fe1 P3 105.64(9) . . ?
C2 Fe1 P4 95.93(9) . . ?
C2 Fe1 P5 123.31(9) . . ?
C3 Fe1 C2 40.13(12) . . ?
C3 Fe1 C4 40.11(13) . . ?
C3 Fe1 C5 66.95(12) . . ?
C3 Fe1 P1 129.98(9) . . ?
C3 Fe1 P2 156.75(9) . . ?
C3 Fe1 P3 140.28(10) . . ?
C3 Fe1 P4 100.82(9) . . ?
C3 Fe1 P5 93.03(9) . . ?
C4 Fe1 C2 67.53(12) . . ?
C4 Fe1 P1 101.55(9) . . ?
C4 Fe1 P2 119.83(9) . . ?
C4 Fe1 P3 166.26(9) . . ?
C4 Fe1 P4 135.59(9) . . ?
C4 Fe1 P5 97.84(9) . . ?
C5 Fe1 C2 67.30(12) . . ?
C5 Fe1 C4 39.72(12) . . ?
C5 Fe1 P1 105.62(9) . . ?
C5 Fe1 P2 89.80(9) . . ?
C5 Fe1 P3 127.11(9) . . ?
C5 Fe1 P4 163.23(9) . . ?
C5 Fe1 P5 133.12(9) . . ?
P1 Fe1 P3 85.37(3) . . ?
P2 Fe1 P1 53.82(3) . . ?
P2 Fe1 P3 55.13(3) . . ?
P2 Fe1 P4 102.04(3) . . ?
P4 Fe1 P1 91.01(3) . . ?
P4 Fe1 P3 55.11(2) . . ?
P5 Fe1 P1 54.72(3) . . ?
P5 Fe1 P2 103.23(3) . . ?
P5 Fe1 P3 95.84(3) . . ?
P5 Fe1 P4 55.92(3) . . ?
Mo2 Mo1 P1 66.208(16) . . ?
Mo2 Mo1 P4 93.534(18) . . ?
Mo2 Mo1 P5 106.869(18) . . ?
N1 Mo1 Mo2 90.95(6) . . ?
N1 Mo1 P1 79.80(6) . . ?
N1 Mo1 P4 152.64(7) . . ?
N1 Mo1 P5 102.57(6) . . ?
N3 Mo1 Mo2 94.26(6) . . ?
N3 Mo1 N1 122.39(9) . . ?
N3 Mo1 P1 151.87(6) . . ?
N3 Mo1 P4 84.19(6) . . ?
N3 Mo1 P5 129.88(7) . . ?
P4 Mo1 P1 77.41(2) . . ?
P5 Mo1 P1 47.44(2) . . ?
P5 Mo1 P4 50.40(2) . . ?
Mo1 Mo2 P1 67.797(16) . . ?
Mo1 Mo2 P2 105.894(18) . . ?
Mo1 Mo2 P3 87.189(18) . . ?
N2 Mo2 Mo1 95.60(6) . . ?
N2 Mo2 P1 67.36(6) . . ?
N2 Mo2 P2 89.31(6) . . ?
N2 Mo2 P3 139.95(6) . . ?
N4 Mo2 Mo1 92.63(6) . . ?
N4 Mo2 N2 124.42(9) . . ?
N4 Mo2 P1 159.04(6) . . ?
N4 Mo2 P2 140.02(6) . . ?
N4 Mo2 P3 95.23(7) . . ?
P2 Mo2 P1 47.01(2) . . ?
P3 Mo2 P1 77.06(2) . . ?
P3 Mo2 P2 51.96(2) . . ?
B1 N1 Mo1 118.17(17) . . ?
C29 N1 B1 120.7(2) . . ?
C29 N1 Mo1 120.82(17) . . ?
B1 N2 Mo2 111.48(17) . . ?
C17 N2 B1 126.2(2) . . ?
C17 N2 Mo2 121.70(17) . . ?
B2 N3 Mo1 115.16(17) . . ?
C59 N3 B2 123.4(2) . . ?
C59 N3 Mo1 120.37(17) . . ?
B2 N4 Mo2 116.91(17) . . ?
C47 N4 B2 121.8(2) . . ?
C47 N4 Mo2 121.18(17) . . ?
Fe1 P1 Mo1 92.79(3) . . ?
Fe1 P1 Mo2 95.34(3) . . ?
Mo2 P1 Mo1 45.995(13) . . ?
P2 P1 Fe1 61.31(3) . . ?
P2 P1 Mo1 99.15(3) . . ?
P2 P1 Mo2 61.14(3) . . ?
P2 P1 P5 114.61(4) . . ?
P5 P1 Fe1 59.96(3) . . ?
P5 P1 Mo1 58.65(3) . . ?
P5 P1 Mo2 98.72(3) . . ?
Fe1 P2 Mo2 103.38(3) . . ?
P1 P2 Fe1 64.87(3) . . ?
P1 P2 Mo2 71.85(3) . . ?
P1 P2 P3 98.14(4) . . ?
P3 P2 Fe1 65.32(3) . . ?
P3 P2 Mo2 62.28(3) . . ?
Fe1 P3 Mo2 102.00(3) . . ?
P2 P3 Fe1 59.56(3) . . ?
P2 P3 Mo2 65.76(3) . . ?
P2 P3 P4 110.50(4) . . ?
P4 P3 Fe1 60.66(3) . . ?
P4 P3 Mo2 96.27(3) . . ?
Fe1 P4 Mo1 98.31(3) . . ?
P3 P4 Fe1 64.23(3) . . ?
P3 P4 Mo1 82.88(3) . . ?
P5 P4 Fe1 60.05(3) . . ?
P5 P4 Mo1 61.79(3) . . ?
P5 P4 P3 105.55(4) . . ?
Fe1 P5 Mo1 104.45(3) . . ?
P1 P5 Fe1 65.32(3) . . ?
P1 P5 Mo1 73.92(3) . . ?
P1 P5 P4 103.28(4) . . ?
P4 P5 Fe1 64.03(3) . . ?
P4 P5 Mo1 67.81(3) . . ?
H71A C71 H71B 107.8 . . ?
Cl11 C71 H71A 109.0 . . ?
Cl11 C71 H71B 109.0 . . ?
Cl12 C71 H71A 109.0 . . ?
Cl12 C71 H71B 109.0 . . ?
Cl12 C71 Cl11 113.0(2) . . ?
H72A C72 H72B 108.2 . . ?
Cl13 C72 H72A 109.7 . . ?
Cl13 C72 H72B 109.7 . . ?
Cl14 C72 H72A 109.7 . . ?
Cl14 C72 H72B 109.7 . . ?
Cl14 C72 Cl13 109.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C11 C12 C13 -179.5(3) . . . . ?
B1 C11 C16 C15 178.6(3) . . . . ?
B2 C41 C42 C43 -178.9(3) . . . . ?
B2 C41 C46 C45 177.3(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C8 -178.1(3) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C2 C1 C5 C4 -1.2(3) . . . . ?
C2 C1 C5 C10 176.7(3) . . . . ?
C2 C1 C5 Fe1 -60.9(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C9 -178.7(3) . . . . ?
C2 C3 C4 Fe1 60.0(2) . . . . ?
C3 C4 C5 C1 0.8(3) . . . . ?
C3 C4 C5 C10 -177.3(3) . . . . ?
C3 C4 C5 Fe1 59.82(19) . . . . ?
C5 C1 C2 C3 1.2(3) . . . . ?
C5 C1 C2 C7 -177.5(3) . . . . ?
C5 C1 C2 Fe1 60.8(2) . . . . ?
C6 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C7 1.8(5) . . . . ?
C6 C1 C2 Fe1 -119.9(3) . . . . ?
C6 C1 C5 C4 179.4(3) . . . . ?
C6 C1 C5 C10 -2.6(5) . . . . ?
C6 C1 C5 Fe1 119.8(3) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C7 C2 C3 C8 0.6(5) . . . . ?
C7 C2 C3 Fe1 -122.1(3) . . . . ?
C8 C3 C4 C5 177.4(3) . . . . ?
C8 C3 C4 C9 -1.3(5) . . . . ?
C8 C3 C4 Fe1 -122.6(3) . . . . ?
C9 C4 C5 C1 179.5(3) . . . . ?
C9 C4 C5 C10 1.5(5) . . . . ?
C9 C4 C5 Fe1 -121.4(3) . . . . ?
C11 B1 N1 C29 -6.4(4) . . . . ?
C11 B1 N1 Mo1 167.0(2) . . . . ?
C11 B1 N2 C17 36.1(4) . . . . ?
C11 B1 N2 Mo2 -152.98(19) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C17 C18 C19 C20 2.3(4) . . . . ?
C17 C18 C23 C24 132.3(3) . . . . ?
C17 C18 C23 C25 -106.6(3) . . . . ?
C17 C22 C26 C27 -116.6(3) . . . . ?
C17 C22 C26 C28 120.7(3) . . . . ?
C18 C17 C22 C21 5.0(4) . . . . ?
C18 C17 C22 C26 -174.2(3) . . . . ?
C18 C17 N2 B1 48.6(4) . . . . ?
C18 C17 N2 Mo2 -121.4(2) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C19 C18 C23 C24 -51.7(3) . . . . ?
C19 C18 C23 C25 69.4(3) . . . . ?
C19 C20 C21 C22 -2.9(5) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C20 C21 C22 C26 178.5(3) . . . . ?
C21 C22 C26 C27 64.1(3) . . . . ?
C21 C22 C26 C28 -58.5(3) . . . . ?
C22 C17 C18 C19 -5.7(4) . . . . ?
C22 C17 C18 C23 170.2(3) . . . . ?
C22 C17 N2 B1 -137.1(3) . . . . ?
C22 C17 N2 Mo2 52.8(3) . . . . ?
C23 C18 C19 C20 -174.1(3) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C29 C30 C35 C36 107.4(3) . . . . ?
C29 C30 C35 C37 -130.4(3) . . . . ?
C29 C34 C38 C39 120.7(3) . . . . ?
C29 C34 C38 C40 -117.9(3) . . . . ?
C30 C29 C34 C33 -2.3(4) . . . . ?
C30 C29 C34 C38 175.4(3) . . . . ?
C30 C29 N1 B1 -99.4(3) . . . . ?
C30 C29 N1 Mo1 87.4(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C30 C35 C36 -68.6(3) . . . . ?
C31 C30 C35 C37 53.6(4) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C29 0.8(4) . . . . ?
C32 C33 C34 C38 -177.0(3) . . . . ?
C33 C34 C38 C39 -61.6(4) . . . . ?
C33 C34 C38 C40 59.8(3) . . . . ?
C34 C29 C30 C31 2.5(4) . . . . ?
C34 C29 C30 C35 -173.5(3) . . . . ?
C34 C29 N1 B1 78.5(3) . . . . ?
C34 C29 N1 Mo1 -94.7(3) . . . . ?
C35 C30 C31 C32 175.0(3) . . . . ?
C41 B2 N3 C59 35.7(4) . . . . ?
C41 B2 N3 Mo1 -155.99(19) . . . . ?
C41 B2 N4 C47 -6.9(4) . . . . ?
C41 B2 N4 Mo2 168.7(2) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C42 C41 C46 C45 -2.5(4) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C44 C45 C46 C41 2.5(5) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
C47 C48 C49 C50 1.6(4) . . . . ?
C47 C48 C53 C54 124.4(3) . . . . ?
C47 C48 C53 C55 -114.5(3) . . . . ?
C47 C52 C56 C57 118.7(3) . . . . ?
C47 C52 C56 C58 -118.6(3) . . . . ?
C48 C47 C52 C51 2.4(4) . . . . ?
C48 C47 C52 C56 -174.3(3) . . . . ?
C48 C47 N4 B2 80.9(3) . . . . ?
C48 C47 N4 Mo2 -94.4(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C48 C53 C54 -58.8(4) . . . . ?
C49 C48 C53 C55 62.2(3) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C50 C51 C52 C47 -0.4(4) . . . . ?
C50 C51 C52 C56 176.4(3) . . . . ?
C51 C52 C56 C57 -58.0(3) . . . . ?
C51 C52 C56 C58 64.7(4) . . . . ?
C52 C47 C48 C49 -2.9(4) . . . . ?
C52 C47 C48 C53 173.8(3) . . . . ?
C52 C47 N4 B2 -97.9(3) . . . . ?
C52 C47 N4 Mo2 86.7(3) . . . . ?
C53 C48 C49 C50 -175.3(3) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C59 C60 C65 C66 -112.4(3) . . . . ?
C59 C60 C65 C67 124.6(3) . . . . ?
C59 C64 C68 C69 -115.5(3) . . . . ?
C59 C64 C68 C70 122.9(3) . . . . ?
C60 C59 C64 C63 -2.6(4) . . . . ?
C60 C59 C64 C68 176.5(3) . . . . ?
C60 C59 N3 B2 -134.7(3) . . . . ?
C60 C59 N3 Mo1 57.6(3) . . . . ?
C60 C61 C62 C63 -1.0(5) . . . . ?
C61 C60 C65 C66 66.0(3) . . . . ?
C61 C60 C65 C67 -57.1(4) . . . . ?
C61 C62 C63 C64 -0.4(5) . . . . ?
C62 C63 C64 C59 2.2(5) . . . . ?
C62 C63 C64 C68 -177.0(3) . . . . ?
C63 C64 C68 C69 63.6(4) . . . . ?
C63 C64 C68 C70 -58.0(4) . . . . ?
C64 C59 C60 C61 1.3(4) . . . . ?
C64 C59 C60 C65 179.6(3) . . . . ?
C64 C59 N3 B2 49.7(4) . . . . ?
C64 C59 N3 Mo1 -118.0(2) . . . . ?
C65 C60 C61 C62 -177.9(3) . . . . ?
Fe1 C1 C2 C3 -59.5(2) . . . . ?
Fe1 C1 C2 C7 121.7(3) . . . . ?
Fe1 C1 C5 C4 59.66(19) . . . . ?
Fe1 C1 C5 C10 -122.4(3) . . . . ?
Fe1 C2 C3 C4 -60.0(2) . . . . ?
Fe1 C2 C3 C8 122.6(3) . . . . ?
Fe1 C3 C4 C5 -59.97(19) . . . . ?
Fe1 C3 C4 C9 121.3(3) . . . . ?
Fe1 C4 C5 C1 -59.1(2) . . . . ?
Fe1 C4 C5 C10 122.9(3) . . . . ?
N1 B1 C11 C12 29.6(4) . . . . ?
N1 B1 C11 C16 -149.8(3) . . . . ?
N1 B1 N2 C17 -147.1(3) . . . . ?
N1 B1 N2 Mo2 23.7(3) . . . . ?
N1 C29 C30 C31 -179.7(3) . . . . ?
N1 C29 C30 C35 4.4(4) . . . . ?
N1 C29 C34 C33 179.8(2) . . . . ?
N1 C29 C34 C38 -2.5(4) . . . . ?
N2 B1 C11 C12 -153.9(3) . . . . ?
N2 B1 C11 C16 26.7(4) . . . . ?
N2 B1 N1 C29 177.1(2) . . . . ?
N2 B1 N1 Mo1 -9.5(3) . . . . ?
N2 C17 C18 C19 168.7(3) . . . . ?
N2 C17 C18 C23 -15.4(4) . . . . ?
N2 C17 C22 C21 -169.5(3) . . . . ?
N2 C17 C22 C26 11.3(4) . . . . ?
N3 B2 C41 C42 -152.4(3) . . . . ?
N3 B2 C41 C46 27.8(4) . . . . ?
N3 B2 N4 C47 176.8(2) . . . . ?
N3 B2 N4 Mo2 -7.6(3) . . . . ?
N3 C59 C60 C61 -174.4(3) . . . . ?
N3 C59 C60 C65 4.0(4) . . . . ?
N3 C59 C64 C63 173.0(3) . . . . ?
N3 C59 C64 C68 -7.9(4) . . . . ?
N4 B2 C41 C42 31.4(4) . . . . ?
N4 B2 C41 C46 -148.4(3) . . . . ?
N4 B2 N3 C59 -147.8(2) . . . . ?
N4 B2 N3 Mo1 20.5(3) . . . . ?
N4 C47 C48 C49 178.3(2) . . . . ?
N4 C47 C48 C53 -5.0(4) . . . . ?
N4 C47 C52 C51 -178.8(3) . . . . ?
N4 C47 C52 C56 4.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.773
_oxdiff_exptl_absorpt_empirical_full_min 0.590
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_res462_cub2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2279976'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;Department of Chemistry, National Tsing Hua University
Taiwan
;

_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cp*Fe(μ3,η5:2:2-As5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2
_chemical_formula_moiety         'C70 H93 As5 B2 Fe Mo2 N4, C4 H8 O, 0.3[C4H8O]'
_chemical_formula_sum            'C75.20 H103.40 As5 B2 Fe Mo2 N4 O1.30'
_chemical_formula_weight         1728.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H70B2N4O2FeAs5Mo2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 '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'
As As -1.1633 0.8386 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0076 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.4291 2.7169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.1622 2.2936 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0259 0.0145 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0415 0.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.4267(2)
_cell_length_b                   12.75610(10)
_cell_length_c                   48.9677(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.7410(10)
_cell_angle_gamma                90
_cell_volume                     14602.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21336
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      67.8410
_cell_measurement_theta_min      3.6650
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  0.68973
_exptl_absorpt_correction_T_min  0.67082
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             7024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 1 0.0539
2 2 -1 0.0376
-1 1 0 0.0534
1 -1 0 0.0742
2 -1 0 0.0741
1 0 2 0.0521
-1 0 -2 0.0604
-2 0 1 0.0686
2 0 -1 0.0832
-2 1 1 0.0654
0 0 -1 0.0195
0 0 1 0.0228
1 -1 2 0.0610

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8723 -2.0351 1.0242 0.0148 -0.0197 -0.2482
1.8723 2.0351 -1.0242 -0.0148 0.0197 0.2482
-1.0616 0.9809 -0.0150 0.0191 -0.0960 0.0766
1.0616 -0.9809 0.0150 -0.0191 0.0960 -0.0766
2.0604 -0.9621 0.0163 -0.0254 0.1504 -0.0532
0.9985 0.0220 2.0003 0.0495 0.0659 0.0210
-0.9985 -0.0220 -2.0003 -0.0495 -0.0659 -0.0210
-1.9978 -0.0359 0.9968 0.0404 -0.1030 -0.0481
1.9978 0.0359 -0.9968 -0.0404 0.1030 0.0481
-2.0606 0.9637 0.9832 0.0532 -0.1446 0.0520
0.0002 -0.0016 -0.9995 -0.0279 -0.0058 0.0012
-0.0002 0.0016 0.9995 0.0279 0.0058 -0.0012
1.0612 -0.9776 2.0140 0.0367 0.1075 -0.0790

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            32515
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         67.720
_diffrn_reflns_theta_min         3.688
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  31.00   0.25   15.00    --  -43.39  19.00-180.00  144
  2  ω      0.00  26.00   0.25   15.00    --  -43.39  19.00-150.00  104
  3  ω   -120.00 -10.00   0.25   15.00    --  -43.39 -19.00-150.00  440
  4  ω     25.00  57.00   0.25   60.00    --   91.74 -30.00 -30.00  128
  5  ω     13.00  45.00   0.25   60.00    --   91.74 -15.00   0.00  128
  6  ω     40.00  74.00   0.25   60.00    --   91.74-125.00  30.00  136
  7  ω     25.00  91.00   0.25   60.00    --   91.74 -61.00 -90.00  264
  8  ω     87.00 112.00   0.25   60.00    --   91.74-125.00  30.00  100
  9  ω     34.00 164.00   0.25   60.00    --   91.74   0.00-180.00  520
 10  ω     22.00  69.00   0.25   60.00    --   91.74 -45.00-150.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0065575000
_diffrn_orient_matrix_UB_12      0.0127782000
_diffrn_orient_matrix_UB_13      0.0278623000
_diffrn_orient_matrix_UB_21      0.0551346000
_diffrn_orient_matrix_UB_22      -0.0381243000
_diffrn_orient_matrix_UB_23      0.0058374000
_diffrn_orient_matrix_UB_31      0.0215513000
_diffrn_orient_matrix_UB_32      0.1014341000
_diffrn_orient_matrix_UB_33      -0.0013651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25936
_reflns_number_total             32515
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         32515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5676(4)
 0.4324(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C40(H40), C60(H60), C72(H72), C39(H39), C23(H23), C47(H47), C25(H25), C53(H53)
3.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C35(H35A,H35B), C71(H71A,H71B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C22(H22), C48(H48), C50(H50), C54(H54), C56(H56),
 C64(H64), C66(H66), C68(H68), C70(H70), C74(H74), C19(H19), C5(H5), C41(H41),
 C43(H43), C27(H27), C7(H7), C57(H57), C59(H59), C61(H61)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C21(H21A,H21B,
 H21C), C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C3(H3A,H3B,H3C), C49(H49A,
 H49B,H49C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C55(H55A,H55B,H55C),
 C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C63(H63A,H63B,
 H63C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,
 H67B,H67C), C17(H17A,H17B,H17C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo2 Mo 0.59309(2) 0.42829(2) 0.62475(2) 0.01308(6) Uani 1 1 d . . . . .
Mo1 Mo 0.67251(2) 0.52034(2) 0.62394(2) 0.01351(6) Uani 1 1 d . . . . .
As1 As 0.62075(2) 0.48016(3) 0.56895(2) 0.01820(8) Uani 1 1 d . . . . .
As2 As 0.57602(2) 0.31862(3) 0.57868(2) 0.01788(8) Uani 1 1 d . . . . .
As3 As 0.64289(2) 0.24096(3) 0.61131(2) 0.01847(8) Uani 1 1 d . . . . .
As5 As 0.72169(2) 0.48206(3) 0.57651(2) 0.01884(8) Uani 1 1 d . . . . .
As4 As 0.72917(2) 0.35155(3) 0.61233(2) 0.01843(8) Uani 1 1 d . . . . .
Fe1 Fe 0.67461(2) 0.31036(4) 0.56551(2) 0.01519(9) Uani 1 1 d . . . . .
N5 N 0.68811(11) 0.5074(2) 0.66543(5) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.54466(11) 0.5646(2) 0.61755(6) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.60988(11) 0.37466(19) 0.66309(5) 0.0140(5) Uani 1 1 d . . . . .
N1 N 0.63458(11) 0.65333(19) 0.60522(5) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.71963(14) 0.7552(2) 0.59462(7) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.57978(16) 0.8623(3) 0.61689(7) 0.0246(7) Uani 1 1 d . . . . .
H4 H 0.619719 0.852656 0.620688 0.030 Uiso 1 1 calc R U . . .
C6 C 0.55725(19) 0.9632(3) 0.61762(8) 0.0307(8) Uani 1 1 d . . . . .
H6 H 0.581641 1.020926 0.622191 0.037 Uiso 1 1 calc R U . . .
C8 C 0.72146(14) 0.1790(3) 0.55452(7) 0.0214(6) Uani 1 1 d . . . . .
C10 C 0.40673(14) 0.6084(3) 0.65077(7) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.393994 0.634932 0.667446 0.028 Uiso 1 1 calc R U . . .
C12 C 0.69882(15) 0.3172(3) 0.52516(7) 0.0221(6) Uani 1 1 d . . . . .
C14 C 0.64891(14) 0.2534(3) 0.52671(7) 0.0200(6) Uani 1 1 d . . . . .
C16 C 0.64895(14) 0.4376(2) 0.71236(6) 0.0169(6) Uani 1 1 d . . . . .
C18 C 0.54517(15) 0.7738(2) 0.61068(7) 0.0203(6) Uani 1 1 d . . . . .
C20 C 0.59052(13) 0.2730(2) 0.67132(6) 0.0162(6) Uani 1 1 d . . . . .
C22 C 0.69029(16) 0.4654(3) 0.75899(7) 0.0242(7) Uani 1 1 d . . . . .
H22 H 0.722690 0.481813 0.770905 0.029 Uiso 1 1 calc R U . . .
C24 C 0.74375(14) 0.2710(3) 0.54242(7) 0.0223(6) Uani 1 1 d . . . . .
C26 C 0.44332(14) 0.5333(2) 0.60137(7) 0.0191(6) Uani 1 1 d . . . . .
C28 C 0.66337(14) 0.7186(2) 0.58676(6) 0.0176(6) Uani 1 1 d . . . . .
C30 C 0.59266(16) 0.2700(3) 0.51099(7) 0.0286(7) Uani 1 1 d . . . . .
H30A H 0.562602 0.232468 0.520006 0.043 Uiso 1 1 calc R U . . .
H30B H 0.594820 0.243336 0.492315 0.043 Uiso 1 1 calc R U . . .
H30C H 0.583726 0.345046 0.510354 0.043 Uiso 1 1 calc R U . . .
O1 O 0.86306(16) 0.5462(3) 0.51623(7) 0.0473(8) Uani 1 1 d . . . . .
C32 C 0.73265(13) 0.5678(2) 0.68008(6) 0.0173(6) Uani 1 1 d . . . . .
C34 C 0.53195(13) 0.2453(2) 0.66692(6) 0.0176(6) Uani 1 1 d . . . . .
C36 C 0.66313(14) 0.1676(2) 0.54464(7) 0.0204(6) Uani 1 1 d . . . . .
C38 C 0.48450(13) 0.5675(2) 0.62209(7) 0.0176(6) Uani 1 1 d . . . . .
C40 C 0.48537(13) 0.3196(2) 0.65592(7) 0.0187(6) Uani 1 1 d . . . . .
H40 H 0.503396 0.388806 0.652219 0.022 Uiso 1 1 calc R U . . .
C42 C 0.62559(16) 0.0767(3) 0.55036(8) 0.0267(7) Uani 1 1 d . . . . .
H42A H 0.635875 0.049688 0.568769 0.040 Uiso 1 1 calc R U . . .
H42B H 0.630737 0.021326 0.536867 0.040 Uiso 1 1 calc R U . . .
H42C H 0.585540 0.099355 0.549218 0.040 Uiso 1 1 calc R U . . .
C44 C 0.46518(13) 0.6076(2) 0.64693(7) 0.0189(6) Uani 1 1 d . . . . .
C46 C 0.44009(16) 0.3367(3) 0.67654(8) 0.0267(7) Uani 1 1 d . . . . .
H46A H 0.418619 0.271650 0.678691 0.040 Uiso 1 1 calc R U . . .
H46B H 0.413841 0.392368 0.669942 0.040 Uiso 1 1 calc R U . . .
H46C H 0.458773 0.357178 0.694234 0.040 Uiso 1 1 calc R U . . .
C48 C 0.38562(14) 0.5349(3) 0.60662(7) 0.0226(6) Uani 1 1 d . . . . .
H48 H 0.358249 0.509786 0.592998 0.027 Uiso 1 1 calc R U . . .
C50 C 0.63826(17) 0.4450(3) 0.76983(7) 0.0272(7) Uani 1 1 d . . . . .
H50 H 0.634374 0.449730 0.788984 0.033 Uiso 1 1 calc R U . . .
C52 C 0.64029(14) 0.7436(2) 0.55979(7) 0.0204(6) Uani 1 1 d . . . . .
C54 C 0.69569(15) 0.4621(3) 0.73093(7) 0.0209(6) Uani 1 1 d . . . . .
H54 H 0.731810 0.476850 0.724043 0.025 Uiso 1 1 calc R U . . .
C56 C 0.36689(14) 0.5719(3) 0.63110(8) 0.0248(7) Uani 1 1 d . . . . .
H56 H 0.327312 0.572134 0.634260 0.030 Uiso 1 1 calc R U . . .
C58 C 0.71875(14) 0.6629(2) 0.69320(7) 0.0197(6) Uani 1 1 d . . . . .
C60 C 0.57932(15) 0.7222(3) 0.54837(7) 0.0220(6) Uani 1 1 d . . . . .
H60 H 0.559725 0.677733 0.561743 0.026 Uiso 1 1 calc R U . . .
C62 C 0.78959(14) 0.5307(3) 0.68245(7) 0.0195(6) Uani 1 1 d . . . . .
C64 C 0.59768(15) 0.4124(3) 0.72416(7) 0.0216(6) Uani 1 1 d . . . . .
H64 H 0.565749 0.391066 0.712531 0.026 Uiso 1 1 calc R U . . .
C66 C 0.51417(15) 0.1441(3) 0.67301(7) 0.0230(7) Uani 1 1 d . . . . .
H66 H 0.474771 0.126814 0.670219 0.028 Uiso 1 1 calc R U . . .
C68 C 0.67458(16) 0.7970(3) 0.54199(7) 0.0256(7) Uani 1 1 d . . . . .
H68 H 0.658989 0.813437 0.524100 0.031 Uiso 1 1 calc R U . . .
C70 C 0.81897(15) 0.6872(3) 0.70781(7) 0.0248(7) Uani 1 1 d . . . . .
H70 H 0.848320 0.728904 0.716610 0.030 Uiso 1 1 calc R U . . .
C72 C 0.69326(14) 0.2111(3) 0.68874(7) 0.0218(6) Uani 1 1 d . . . . .
H72 H 0.703155 0.284862 0.683963 0.026 Uiso 1 1 calc R U . . .
C74 C 0.59178(16) 0.4176(3) 0.75212(7) 0.0274(7) Uani 1 1 d . . . . .
H74 H 0.555909 0.402269 0.759205 0.033 Uiso 1 1 calc R U . . .
C37 C 0.62957(14) 0.1953(2) 0.68198(7) 0.0196(6) Uani 1 1 d . . . . .
B3 B 0.65074(15) 0.4392(3) 0.68010(7) 0.0165(6) Uani 1 1 d . . . . .
C19 C 0.75155(16) 0.8067(3) 0.57571(8) 0.0260(7) Uani 1 1 d . . . . .
H19 H 0.789357 0.828625 0.581114 0.031 Uiso 1 1 calc R U . . .
C39 C 0.80753(14) 0.4223(3) 0.67321(7) 0.0225(6) Uani 1 1 d . . . . .
H39 H 0.772929 0.386366 0.664624 0.027 Uiso 1 1 calc R U . . .
C5 C 0.76289(15) 0.7208(3) 0.70650(7) 0.0238(7) Uani 1 1 d . . . . .
H5 H 0.754005 0.785330 0.714910 0.029 Uiso 1 1 calc R U . . .
C41 C 0.60874(16) 0.0951(3) 0.68751(8) 0.0246(7) Uani 1 1 d . . . . .
H41 H 0.634860 0.043489 0.694677 0.030 Uiso 1 1 calc R U . . .
B1 B 0.57430(15) 0.6611(3) 0.61092(7) 0.0172(6) Uani 1 1 d . . . . .
C21 C 0.75453(17) 0.1060(3) 0.57327(8) 0.0315(8) Uani 1 1 d . . . . .
H21A H 0.782523 0.145780 0.584840 0.047 Uiso 1 1 calc R U . . .
H21B H 0.774517 0.054581 0.562476 0.047 Uiso 1 1 calc R U . . .
H21C H 0.728318 0.069428 0.584839 0.047 Uiso 1 1 calc R U . . .
C43 C 0.72988(17) 0.8267(3) 0.54932(8) 0.0289(7) Uani 1 1 d . . . . .
H43 H 0.752646 0.860241 0.536542 0.035 Uiso 1 1 calc R U . . .
C11 C 0.70406(19) 0.4118(3) 0.50730(7) 0.0307(8) Uani 1 1 d . . . . .
H11A H 0.666733 0.446271 0.504609 0.046 Uiso 1 1 calc R U . . .
H11B H 0.717085 0.390202 0.489540 0.046 Uiso 1 1 calc R U . . .
H11C H 0.731783 0.460729 0.516100 0.046 Uiso 1 1 calc R U . . .
C45 C 0.72984(16) 0.1367(3) 0.67236(8) 0.0278(7) Uani 1 1 d . . . . .
H45A H 0.721749 0.063968 0.677257 0.042 Uiso 1 1 calc R U . . .
H45B H 0.770459 0.151742 0.676651 0.042 Uiso 1 1 calc R U . . .
H45C H 0.720597 0.147030 0.652735 0.042 Uiso 1 1 calc R U . . .
C23 C 0.74685(14) 0.7460(3) 0.62344(7) 0.0230(6) Uani 1 1 d . . . . .
H23 H 0.719506 0.708525 0.634893 0.028 Uiso 1 1 calc R U . . .
C47 C 0.45871(14) 0.5054(3) 0.57253(7) 0.0218(6) Uani 1 1 d . . . . .
H47 H 0.501298 0.500088 0.572573 0.026 Uiso 1 1 calc R U . . .
C3 C 0.57707(18) 0.6653(3) 0.52058(7) 0.0284(7) Uani 1 1 d . . . . .
H3A H 0.593253 0.710647 0.506903 0.043 Uiso 1 1 calc R U . . .
H3B H 0.537249 0.648745 0.514811 0.043 Uiso 1 1 calc R U . . .
H3C H 0.599287 0.600264 0.522354 0.043 Uiso 1 1 calc R U . . .
C49 C 0.54612(16) 0.8258(3) 0.54436(8) 0.0265(7) Uani 1 1 d . . . . .
H49A H 0.547785 0.864713 0.561649 0.040 Uiso 1 1 calc R U . . .
H49B H 0.506142 0.810683 0.538560 0.040 Uiso 1 1 calc R U . . .
H49C H 0.563314 0.867950 0.530315 0.040 Uiso 1 1 calc R U . . .
C25 C 0.65798(15) 0.7037(3) 0.69495(7) 0.0235(7) Uani 1 1 d . . . . .
H25 H 0.631044 0.651051 0.686152 0.028 Uiso 1 1 calc R U . . .
C51 C 0.45643(15) 0.2788(3) 0.62908(7) 0.0249(7) Uani 1 1 d . . . . .
H51A H 0.485544 0.264383 0.616087 0.037 Uiso 1 1 calc R U . . .
H51B H 0.429705 0.331792 0.621352 0.037 Uiso 1 1 calc R U . . .
H51C H 0.435505 0.214229 0.632601 0.037 Uiso 1 1 calc R U . . .
C13 C 0.75818(19) 0.8552(3) 0.63581(9) 0.0355(9) Uani 1 1 d . . . . .
H13A H 0.788285 0.890063 0.626186 0.053 Uiso 1 1 calc R U . . .
H13B H 0.770427 0.848301 0.655244 0.053 Uiso 1 1 calc R U . . .
H13C H 0.723042 0.897008 0.633881 0.053 Uiso 1 1 calc R U . . .
C53 C 0.50506(15) 0.6527(3) 0.66973(7) 0.0229(6) Uani 1 1 d . . . . .
H53 H 0.544949 0.651443 0.663604 0.028 Uiso 1 1 calc R U . . .
C27 C 0.49948(19) 0.9793(3) 0.61172(8) 0.0326(8) Uani 1 1 d . . . . .
H27 H 0.483949 1.047994 0.612279 0.039 Uiso 1 1 calc R U . . .
C55 C 0.70751(16) 0.1955(3) 0.71951(8) 0.0272(7) Uani 1 1 d . . . . .
H55A H 0.684633 0.244006 0.729831 0.041 Uiso 1 1 calc R U . . .
H55B H 0.748253 0.209391 0.723797 0.041 Uiso 1 1 calc R U . . .
H55C H 0.698729 0.123223 0.724543 0.041 Uiso 1 1 calc R U . . .
C7 C 0.83196(15) 0.5918(3) 0.69612(7) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.870375 0.567463 0.697438 0.029 Uiso 1 1 calc R U . . .
C57 C 0.48674(15) 0.7939(3) 0.60472(7) 0.0239(7) Uani 1 1 d . . . . .
H57 H 0.461670 0.736925 0.600362 0.029 Uiso 1 1 calc R U . . .
C29 C 0.85278(16) 0.4260(3) 0.65215(8) 0.0289(7) Uani 1 1 d . . . . .
H29A H 0.837644 0.464314 0.635901 0.043 Uiso 1 1 calc R U . . .
H29B H 0.862709 0.354431 0.646957 0.043 Uiso 1 1 calc R U . . .
H29C H 0.887024 0.461695 0.660068 0.043 Uiso 1 1 calc R U . . .
C59 C 0.46459(17) 0.8953(3) 0.60502(8) 0.0294(8) Uani 1 1 d . . . . .
H59 H 0.424986 0.906403 0.600548 0.035 Uiso 1 1 calc R U . . .
C15 C 0.43309(17) 0.4014(3) 0.56212(8) 0.0286(7) Uani 1 1 d . . . . .
H15A H 0.446192 0.344706 0.574506 0.043 Uiso 1 1 calc R U . . .
H15B H 0.445421 0.387209 0.543735 0.043 Uiso 1 1 calc R U . . .
H15C H 0.391250 0.405575 0.561446 0.043 Uiso 1 1 calc R U . . .
C61 C 0.55207(17) 0.0682(3) 0.68298(8) 0.0274(7) Uani 1 1 d . . . . .
H61 H 0.539320 -0.000748 0.686609 0.033 Uiso 1 1 calc R U . . .
C31 C 0.43888(17) 0.5917(3) 0.55233(8) 0.0304(8) Uani 1 1 d . . . . .
H31A H 0.397191 0.598669 0.552087 0.046 Uiso 1 1 calc R U . . .
H31B H 0.449927 0.573254 0.533974 0.046 Uiso 1 1 calc R U . . .
H31C H 0.456831 0.658271 0.557995 0.046 Uiso 1 1 calc R U . . .
C63 C 0.80451(16) 0.3074(3) 0.54549(9) 0.0339(9) Uani 1 1 d . . . . .
H63A H 0.806632 0.380730 0.539708 0.051 Uiso 1 1 calc R U . . .
H63B H 0.827984 0.264009 0.534077 0.051 Uiso 1 1 calc R U . . .
H63C H 0.818745 0.301186 0.564689 0.051 Uiso 1 1 calc R U . . .
C2 C 0.83016(16) 0.3567(3) 0.69792(8) 0.0284(7) Uani 1 1 d . . . . .
H2A H 0.866304 0.386519 0.705548 0.043 Uiso 1 1 calc R U . . .
H2B H 0.836521 0.284377 0.692052 0.043 Uiso 1 1 calc R U . . .
H2C H 0.802083 0.357210 0.711901 0.043 Uiso 1 1 calc R U . . .
C65 C 0.80272(16) 0.6838(3) 0.62441(9) 0.0332(8) Uani 1 1 d . . . . .
H65A H 0.795202 0.613058 0.617254 0.050 Uiso 1 1 calc R U . . .
H65B H 0.818694 0.679280 0.643379 0.050 Uiso 1 1 calc R U . . .
H65C H 0.830076 0.719219 0.613233 0.050 Uiso 1 1 calc R U . . .
C33 C 0.64260(17) 0.7187(3) 0.72459(8) 0.0325(8) Uani 1 1 d . . . . .
H33A H 0.667730 0.771800 0.733437 0.049 Uiso 1 1 calc R U . . .
H33B H 0.647491 0.652123 0.734475 0.049 Uiso 1 1 calc R U . . .
H33C H 0.602715 0.741621 0.724855 0.049 Uiso 1 1 calc R U . . .
C67 C 0.48992(17) 0.7663(3) 0.67671(8) 0.0278(7) Uani 1 1 d . . . . .
H67A H 0.450682 0.769148 0.682496 0.042 Uiso 1 1 calc R U . . .
H67B H 0.493011 0.810604 0.660513 0.042 Uiso 1 1 calc R U . . .
H67C H 0.516394 0.791770 0.691564 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5033(2) 0.5861(3) 0.69545(9) 0.0365(9) Uani 1 1 d . . . . .
H17A H 0.531362 0.612849 0.709478 0.055 Uiso 1 1 calc R U . . .
H17B H 0.512537 0.513271 0.691158 0.055 Uiso 1 1 calc R U . . .
H17C H 0.464970 0.589412 0.702284 0.055 Uiso 1 1 calc R U . . .
C69 C 0.9190(2) 0.5120(4) 0.52509(10) 0.0433(10) Uani 1 1 d . . . . .
H69A H 0.943771 0.509743 0.509491 0.052 Uiso 1 1 calc R U . . .
H69B H 0.917568 0.441099 0.533219 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8441(2) 0.6204(4) 0.53554(10) 0.0408(10) Uani 1 1 d . . . . .
H35A H 0.805667 0.601103 0.541227 0.049 Uiso 1 1 calc R U . . .
H35B H 0.841957 0.691462 0.527386 0.049 Uiso 1 1 calc R U . . .
C71 C 0.8872(2) 0.6181(4) 0.55977(10) 0.0436(10) Uani 1 1 d . . . . .
H71A H 0.877438 0.564283 0.573256 0.052 Uiso 1 1 calc R U . . .
H71B H 0.890451 0.687296 0.568912 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9416(2) 0.5901(4) 0.54612(11) 0.0472(11) Uani 1 1 d . . . . .
H9A H 0.958428 0.652015 0.537480 0.057 Uiso 1 1 calc R U . . .
H9B H 0.970487 0.558142 0.559254 0.057 Uiso 1 1 calc R U . . .
C73 C 0.64960(19) 0.8064(3) 0.67975(10) 0.0389(10) Uani 1 1 d . . . . .
H73A H 0.610124 0.830433 0.681000 0.058 Uiso 1 1 calc R U . . .
H73B H 0.657224 0.796213 0.660492 0.058 Uiso 1 1 calc R U . . .
H73C H 0.676007 0.858944 0.687923 0.058 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
Mo2 Mo1 2.2026(3) . ?
Mo2 As1 2.9249(4) . ?
Mo2 As2 2.6625(4) . ?
Mo2 As3 2.7577(4) . ?
Mo2 N4 2.094(3) . ?
Mo2 N2 2.013(2) . ?
Mo1 As1 2.9256(4) . ?
Mo1 As5 2.7037(4) . ?
Mo1 As4 2.6115(4) . ?
Mo1 N5 2.047(3) . ?
Mo1 N1 2.098(3) . ?
As1 As2 2.3740(5) . ?
As1 As5 2.3697(5) . ?
As1 Fe1 2.5178(6) . ?
As2 As3 2.3796(5) . ?
As2 Fe1 2.4404(6) . ?
As3 As4 2.4627(5) . ?
As3 Fe1 2.5655(6) . ?
As5 As4 2.4162(5) . ?
As5 Fe1 2.4951(6) . ?
As4 Fe1 2.6042(6) . ?
Fe1 C8 2.092(3) . ?
Fe1 C12 2.093(3) . ?
Fe1 C14 2.086(3) . ?
Fe1 C24 2.096(3) . ?
Fe1 C36 2.097(3) . ?
N5 C32 1.449(4) . ?
N5 B3 1.457(4) . ?
N4 C38 1.442(4) . ?
N4 B1 1.459(4) . ?
N2 C20 1.440(4) . ?
N2 B3 1.477(4) . ?
N1 C28 1.430(4) . ?
N1 B1 1.460(4) . ?
C1 C28 1.427(4) . ?
C1 C19 1.392(5) . ?
C1 C23 1.515(5) . ?
C4 H4 0.9500 . ?
C4 C6 1.393(5) . ?
C4 C18 1.411(5) . ?
C6 H6 0.9500 . ?
C6 C27 1.381(6) . ?
C8 C24 1.428(5) . ?
C8 C36 1.427(5) . ?
C8 C21 1.490(5) . ?
C10 H10 0.9500 . ?
C10 C44 1.394(5) . ?
C10 C56 1.378(5) . ?
C12 C14 1.431(5) . ?
C12 C24 1.433(5) . ?
C12 C11 1.500(5) . ?
C14 C30 1.497(5) . ?
C14 C36 1.428(5) . ?
C16 C54 1.412(4) . ?
C16 C64 1.404(5) . ?
C16 B3 1.583(5) . ?
C18 B1 1.592(5) . ?
C18 C57 1.404(5) . ?
C20 C34 1.420(4) . ?
C20 C37 1.424(4) . ?
C22 H22 0.9500 . ?
C22 C50 1.386(5) . ?
C22 C54 1.388(5) . ?
C24 C63 1.495(5) . ?
C26 C38 1.422(4) . ?
C26 C48 1.392(5) . ?
C26 C47 1.522(5) . ?
C28 C52 1.430(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C69 1.421(6) . ?
O1 C35 1.430(6) . ?
C32 C58 1.420(4) . ?
C32 C62 1.413(5) . ?
C34 C40 1.518(4) . ?
C34 C66 1.395(4) . ?
C36 C42 1.493(5) . ?
C38 C44 1.421(5) . ?
C40 H40 1.0000 . ?
C40 C46 1.527(5) . ?
C40 C51 1.530(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C53 1.521(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C56 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C74 1.392(5) . ?
C52 C60 1.524(5) . ?
C52 C68 1.401(5) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C58 C5 1.397(4) . ?
C58 C25 1.524(5) . ?
C60 H60 1.0000 . ?
C60 C3 1.540(5) . ?
C60 C49 1.540(5) . ?
C62 C39 1.522(5) . ?
C62 C7 1.398(5) . ?
C64 H64 0.9500 . ?
C64 C74 1.386(5) . ?
C66 H66 0.9500 . ?
C66 C61 1.381(5) . ?
C68 H68 0.9500 . ?
C68 C43 1.375(5) . ?
C70 H70 0.9500 . ?
C70 C5 1.379(5) . ?
C70 C7 1.388(5) . ?
C72 H72 1.0000 . ?
C72 C37 1.521(5) . ?
C72 C45 1.539(5) . ?
C72 C55 1.535(5) . ?
C74 H74 0.9500 . ?
C37 C41 1.402(5) . ?
C19 H19 0.9500 . ?
C19 C43 1.381(5) . ?
C39 H39 1.0000 . ?
C39 C29 1.527(5) . ?
C39 C2 1.537(5) . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C41 C61 1.375(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C13 1.535(5) . ?
C23 C65 1.528(5) . ?
C47 H47 1.0000 . ?
C47 C15 1.531(5) . ?
C47 C31 1.531(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C33 1.530(5) . ?
C25 C73 1.512(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C67 1.537(5) . ?
C53 C17 1.522(5) . ?
C27 H27 0.9500 . ?
C27 C59 1.375(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7 0.9500 . ?
C57 H57 0.9500 . ?
C57 C59 1.394(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C9 1.504(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C71 1.507(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C9 1.521(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

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
Mo1 Mo2 As1 67.900(11) . . ?
Mo1 Mo2 As2 110.196(13) . . ?
Mo1 Mo2 As3 94.967(13) . . ?
As2 Mo2 As1 50.017(11) . . ?
As2 Mo2 As3 52.047(11) . . ?
As3 Mo2 As1 81.378(12) . . ?
N4 Mo2 Mo1 90.18(7) . . ?
N4 Mo2 As1 78.79(8) . . ?
N4 Mo2 As2 104.13(7) . . ?
N4 Mo2 As3 155.88(7) . . ?
N2 Mo2 Mo1 94.81(7) . . ?
N2 Mo2 As1 155.03(7) . . ?
N2 Mo2 As2 128.40(7) . . ?
N2 Mo2 As3 82.42(7) . . ?
N2 Mo2 N4 120.67(10) . . ?
Mo2 Mo1 As1 67.867(11) . . ?
Mo2 Mo1 As5 109.083(13) . . ?
Mo2 Mo1 As4 90.367(13) . . ?
As5 Mo1 As1 49.597(11) . . ?
As4 Mo1 As1 80.857(12) . . ?
As4 Mo1 As5 54.042(12) . . ?
N5 Mo1 Mo2 92.03(7) . . ?
N5 Mo1 As1 159.35(7) . . ?
N5 Mo1 As5 141.21(7) . . ?
N5 Mo1 As4 95.12(7) . . ?
N5 Mo1 N1 122.82(10) . . ?
N1 Mo1 Mo2 96.01(7) . . ?
N1 Mo1 As1 66.49(7) . . ?
N1 Mo1 As5 87.86(7) . . ?
N1 Mo1 As4 141.10(7) . . ?
Mo2 As1 Mo1 44.232(8) . . ?
As2 As1 Mo2 59.244(12) . . ?
As2 As1 Mo1 97.424(15) . . ?
As2 As1 Fe1 59.764(16) . . ?
As5 As1 Mo2 97.816(15) . . ?
As5 As1 Mo1 60.325(12) . . ?
As5 As1 As2 115.250(18) . . ?
As5 As1 Fe1 61.307(16) . . ?
Fe1 As1 Mo2 90.593(15) . . ?
Fe1 As1 Mo1 91.877(15) . . ?
As1 As2 Mo2 70.739(13) . . ?
As1 As2 As3 102.486(17) . . ?
As1 As2 Fe1 63.046(16) . . ?
As3 As2 Mo2 66.036(13) . . ?
As3 As2 Fe1 64.303(16) . . ?
Fe1 As2 Mo2 98.863(16) . . ?
As2 As3 Mo2 61.917(12) . . ?
As2 As3 As4 106.178(17) . . ?
As2 As3 Fe1 58.998(16) . . ?
As4 As3 Mo2 81.853(14) . . ?
As4 As3 Fe1 62.346(16) . . ?
Fe1 As3 Mo2 93.484(15) . . ?
As1 As5 Mo1 70.078(14) . . ?
As1 As5 As4 97.516(17) . . ?
As1 As5 Fe1 62.275(16) . . ?
As4 As5 Mo1 61.032(13) . . ?
As4 As5 Fe1 64.021(16) . . ?
Fe1 As5 Mo1 97.862(17) . . ?
As3 As4 Mo1 92.779(15) . . ?
As3 As4 Fe1 60.763(15) . . ?
As5 As4 Mo1 64.926(13) . . ?
As5 As4 As3 111.064(17) . . ?
As5 As4 Fe1 59.462(15) . . ?
Fe1 As4 Mo1 97.515(16) . . ?
As1 Fe1 As3 93.640(19) . . ?
As1 Fe1 As4 89.255(18) . . ?
As2 Fe1 As1 57.190(15) . . ?
As2 Fe1 As3 56.700(16) . . ?
As2 Fe1 As5 108.53(2) . . ?
As2 Fe1 As4 100.22(2) . . ?
As3 Fe1 As4 56.891(15) . . ?
As5 Fe1 As1 56.418(15) . . ?
As5 Fe1 As3 105.27(2) . . ?
As5 Fe1 As4 56.517(15) . . ?
C8 Fe1 As1 168.38(10) . . ?
C8 Fe1 As2 128.60(10) . . ?
C8 Fe1 As3 97.78(10) . . ?
C8 Fe1 As5 121.77(10) . . ?
C8 Fe1 As4 98.77(9) . . ?
C8 Fe1 C12 67.13(13) . . ?
C8 Fe1 C24 39.87(14) . . ?
C8 Fe1 C36 39.83(13) . . ?
C12 Fe1 As1 101.25(9) . . ?
C12 Fe1 As2 124.54(10) . . ?
C12 Fe1 As3 162.06(9) . . ?
C12 Fe1 As5 91.38(9) . . ?
C12 Fe1 As4 132.46(10) . . ?
C12 Fe1 C24 40.02(13) . . ?
C12 Fe1 C36 67.03(13) . . ?
C14 Fe1 As1 104.14(9) . . ?
C14 Fe1 As2 91.93(9) . . ?
C14 Fe1 As3 126.38(10) . . ?
C14 Fe1 As5 126.84(10) . . ?
C14 Fe1 As4 165.46(9) . . ?
C14 Fe1 C8 67.15(13) . . ?
C14 Fe1 C12 40.04(13) . . ?
C14 Fe1 C24 67.20(13) . . ?
C14 Fe1 C36 39.93(13) . . ?
C24 Fe1 As1 130.58(10) . . ?
C24 Fe1 As2 158.56(9) . . ?
C24 Fe1 As3 131.82(10) . . ?
C24 Fe1 As5 88.89(9) . . ?
C24 Fe1 As4 99.85(10) . . ?
C24 Fe1 C36 66.91(13) . . ?
C36 Fe1 As1 136.94(9) . . ?
C36 Fe1 As2 94.17(10) . . ?
C36 Fe1 As3 95.24(10) . . ?
C36 Fe1 As5 155.27(10) . . ?
C36 Fe1 As4 130.12(9) . . ?
C32 N5 Mo1 121.6(2) . . ?
C32 N5 B3 120.7(3) . . ?
B3 N5 Mo1 117.6(2) . . ?
C38 N4 Mo2 121.31(19) . . ?
C38 N4 B1 119.8(3) . . ?
B1 N4 Mo2 118.5(2) . . ?
C20 N2 Mo2 121.42(19) . . ?
C20 N2 B3 123.2(2) . . ?
B3 N2 Mo2 114.62(19) . . ?
C28 N1 Mo1 122.9(2) . . ?
C28 N1 B1 125.7(3) . . ?
B1 N1 Mo1 111.0(2) . . ?
C28 C1 C23 123.5(3) . . ?
C19 C1 C28 120.1(3) . . ?
C19 C1 C23 116.4(3) . . ?
C6 C4 H4 119.0 . . ?
C6 C4 C18 122.1(3) . . ?
C18 C4 H4 119.0 . . ?
C4 C6 H6 120.0 . . ?
C27 C6 C4 120.0(4) . . ?
C27 C6 H6 120.0 . . ?
C24 C8 Fe1 70.21(18) . . ?
C24 C8 C21 125.4(3) . . ?
C36 C8 Fe1 70.26(18) . . ?
C36 C8 C24 108.1(3) . . ?
C36 C8 C21 126.4(3) . . ?
C21 C8 Fe1 127.1(3) . . ?
C44 C10 H10 119.0 . . ?
C56 C10 H10 119.0 . . ?
C56 C10 C44 122.0(3) . . ?
C14 C12 Fe1 69.73(19) . . ?
C14 C12 C24 107.8(3) . . ?
C14 C12 C11 125.9(3) . . ?
C24 C12 Fe1 70.12(19) . . ?
C24 C12 C11 126.2(3) . . ?
C11 C12 Fe1 128.4(2) . . ?
C12 C14 Fe1 70.24(18) . . ?
C12 C14 C30 126.0(3) . . ?
C30 C14 Fe1 127.7(2) . . ?
C36 C14 Fe1 70.44(18) . . ?
C36 C14 C12 108.0(3) . . ?
C36 C14 C30 125.9(3) . . ?
C54 C16 B3 124.7(3) . . ?
C64 C16 C54 115.7(3) . . ?
C64 C16 B3 119.5(3) . . ?
C4 C18 B1 118.7(3) . . ?
C57 C18 C4 116.0(3) . . ?
C57 C18 B1 125.3(3) . . ?
C34 C20 N2 120.0(3) . . ?
C34 C20 C37 118.3(3) . . ?
C37 C20 N2 121.5(3) . . ?
C50 C22 H22 119.6 . . ?
C50 C22 C54 120.8(3) . . ?
C54 C22 H22 119.6 . . ?
C8 C24 Fe1 69.92(19) . . ?
C8 C24 C12 107.9(3) . . ?
C8 C24 C63 125.8(3) . . ?
C12 C24 Fe1 69.87(18) . . ?
C12 C24 C63 126.1(3) . . ?
C63 C24 Fe1 129.4(2) . . ?
C38 C26 C47 122.9(3) . . ?
C48 C26 C38 119.0(3) . . ?
C48 C26 C47 117.8(3) . . ?
C1 C28 N1 119.0(3) . . ?
C1 C28 C52 117.6(3) . . ?
C52 C28 N1 123.2(3) . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C69 O1 C35 108.8(4) . . ?
C58 C32 N5 120.0(3) . . ?
C62 C32 N5 120.5(3) . . ?
C62 C32 C58 119.5(3) . . ?
C20 C34 C40 124.3(3) . . ?
C66 C34 C20 119.8(3) . . ?
C66 C34 C40 115.9(3) . . ?
C8 C36 Fe1 69.92(18) . . ?
C8 C36 C14 108.1(3) . . ?
C8 C36 C42 125.3(3) . . ?
C14 C36 Fe1 69.63(18) . . ?
C14 C36 C42 126.4(3) . . ?
C42 C36 Fe1 129.9(2) . . ?
C26 C38 N4 120.4(3) . . ?
C44 C38 N4 120.7(3) . . ?
C44 C38 C26 118.8(3) . . ?
C34 C40 H40 108.3 . . ?
C34 C40 C46 111.6(3) . . ?
C34 C40 C51 111.1(3) . . ?
C46 C40 H40 108.3 . . ?
C46 C40 C51 109.2(3) . . ?
C51 C40 H40 108.3 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C44 C38 119.2(3) . . ?
C10 C44 C53 117.4(3) . . ?
C38 C44 C53 123.3(3) . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C48 H48 119.0 . . ?
C56 C48 C26 122.0(3) . . ?
C56 C48 H48 119.0 . . ?
C22 C50 H50 120.6 . . ?
C22 C50 C74 118.7(3) . . ?
C74 C50 H50 120.6 . . ?
C28 C52 C60 126.0(3) . . ?
C68 C52 C28 119.1(3) . . ?
C68 C52 C60 114.9(3) . . ?
C16 C54 H54 119.1 . . ?
C22 C54 C16 121.8(3) . . ?
C22 C54 H54 119.1 . . ?
C10 C56 C48 118.8(3) . . ?
C10 C56 H56 120.6 . . ?
C48 C56 H56 120.6 . . ?
C32 C58 C25 124.1(3) . . ?
C5 C58 C32 118.5(3) . . ?
C5 C58 C25 117.3(3) . . ?
C52 C60 H60 108.7 . . ?
C52 C60 C3 112.7(3) . . ?
C52 C60 C49 110.3(3) . . ?
C3 C60 H60 108.7 . . ?
C49 C60 H60 108.7 . . ?
C49 C60 C3 107.7(3) . . ?
C32 C62 C39 123.9(3) . . ?
C7 C62 C32 119.3(3) . . ?
C7 C62 C39 116.6(3) . . ?
C16 C64 H64 118.7 . . ?
C74 C64 C16 122.6(3) . . ?
C74 C64 H64 118.7 . . ?
C34 C66 H66 119.0 . . ?
C61 C66 C34 122.0(3) . . ?
C61 C66 H66 119.0 . . ?
C52 C68 H68 118.6 . . ?
C43 C68 C52 122.7(3) . . ?
C43 C68 H68 118.6 . . ?
C5 C70 H70 120.4 . . ?
C5 C70 C7 119.1(3) . . ?
C7 C70 H70 120.4 . . ?
C37 C72 H72 108.2 . . ?
C37 C72 C45 112.1(3) . . ?
C37 C72 C55 110.1(3) . . ?
C45 C72 H72 108.2 . . ?
C55 C72 H72 108.2 . . ?
C55 C72 C45 109.8(3) . . ?
C50 C74 H74 119.9 . . ?
C64 C74 C50 120.2(3) . . ?
C64 C74 H74 119.9 . . ?
C20 C37 C72 125.8(3) . . ?
C41 C37 C20 118.8(3) . . ?
C41 C37 C72 115.3(3) . . ?
N5 B3 N2 116.3(3) . . ?
N5 B3 C16 123.8(3) . . ?
N2 B3 C16 119.8(3) . . ?
C1 C19 H19 119.0 . . ?
C43 C19 C1 122.0(3) . . ?
C43 C19 H19 119.0 . . ?
C62 C39 H39 108.0 . . ?
C62 C39 C29 113.0(3) . . ?
C62 C39 C2 110.4(3) . . ?
C29 C39 H39 108.0 . . ?
C29 C39 C2 109.2(3) . . ?
C2 C39 H39 108.0 . . ?
C58 C5 H5 118.9 . . ?
C70 C5 C58 122.1(3) . . ?
C70 C5 H5 118.9 . . ?
C37 C41 H41 118.6 . . ?
C61 C41 C37 122.7(3) . . ?
C61 C41 H41 118.6 . . ?
N4 B1 N1 117.7(3) . . ?
N4 B1 C18 123.6(3) . . ?
N1 B1 C18 118.6(3) . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C68 C43 C19 118.4(3) . . ?
C68 C43 H43 120.8 . . ?
C19 C43 H43 120.8 . . ?
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 109.5 . . ?
C72 C45 H45A 109.5 . . ?
C72 C45 H45B 109.5 . . ?
C72 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1 C23 H23 108.3 . . ?
C1 C23 C13 110.4(3) . . ?
C1 C23 C65 112.1(3) . . ?
C13 C23 H23 108.3 . . ?
C65 C23 H23 108.3 . . ?
C65 C23 C13 109.5(3) . . ?
C26 C47 H47 108.1 . . ?
C26 C47 C15 113.6(3) . . ?
C26 C47 C31 110.6(3) . . ?
C15 C47 H47 108.1 . . ?
C15 C47 C31 108.2(3) . . ?
C31 C47 H47 108.1 . . ?
C60 C3 H3A 109.5 . . ?
C60 C3 H3B 109.5 . . ?
C60 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C60 C49 H49A 109.5 . . ?
C60 C49 H49B 109.5 . . ?
C60 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C58 C25 H25 108.2 . . ?
C58 C25 C33 112.0(3) . . ?
C33 C25 H25 108.2 . . ?
C73 C25 C58 111.1(3) . . ?
C73 C25 H25 108.2 . . ?
C73 C25 C33 109.1(3) . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C13 H13A 109.5 . . ?
C23 C13 H13B 109.5 . . ?
C23 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C44 C53 H53 108.4 . . ?
C44 C53 C67 112.3(3) . . ?
C44 C53 C17 110.4(3) . . ?
C67 C53 H53 108.4 . . ?
C17 C53 H53 108.4 . . ?
C17 C53 C67 108.9(3) . . ?
C6 C27 H27 120.2 . . ?
C59 C27 C6 119.6(3) . . ?
C59 C27 H27 120.2 . . ?
C72 C55 H55A 109.5 . . ?
C72 C55 H55B 109.5 . . ?
C72 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 C7 H7 119.4 . . ?
C70 C7 C62 121.2(3) . . ?
C70 C7 H7 119.4 . . ?
C18 C57 H57 119.1 . . ?
C59 C57 C18 121.7(3) . . ?
C59 C57 H57 119.1 . . ?
C39 C29 H29A 109.5 . . ?
C39 C29 H29B 109.5 . . ?
C39 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C59 C57 120.7(4) . . ?
C27 C59 H59 119.7 . . ?
C57 C59 H59 119.7 . . ?
C47 C15 H15A 109.5 . . ?
C47 C15 H15B 109.5 . . ?
C47 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C66 C61 H61 120.8 . . ?
C41 C61 C66 118.3(3) . . ?
C41 C61 H61 120.8 . . ?
C47 C31 H31A 109.5 . . ?
C47 C31 H31B 109.5 . . ?
C47 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C63 H63A 109.5 . . ?
C24 C63 H63B 109.5 . . ?
C24 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C2 H2A 109.5 . . ?
C39 C2 H2B 109.5 . . ?
C39 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 C65 H65A 109.5 . . ?
C23 C65 H65B 109.5 . . ?
C23 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C53 C67 H67A 109.5 . . ?
C53 C67 H67B 109.5 . . ?
C53 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53 C17 H17A 109.5 . . ?
C53 C17 H17B 109.5 . . ?
C53 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C69 H69A 110.4 . . ?
O1 C69 H69B 110.4 . . ?
O1 C69 C9 106.4(4) . . ?
H69A C69 H69B 108.6 . . ?
C9 C69 H69A 110.4 . . ?
C9 C69 H69B 110.4 . . ?
O1 C35 H35A 110.4 . . ?
O1 C35 H35B 110.4 . . ?
O1 C35 C71 106.6(4) . . ?
H35A C35 H35B 108.6 . . ?
C71 C35 H35A 110.4 . . ?
C71 C35 H35B 110.4 . . ?
C35 C71 H71A 111.5 . . ?
C35 C71 H71B 111.5 . . ?
C35 C71 C9 101.4(4) . . ?
H71A C71 H71B 109.3 . . ?
C9 C71 H71A 111.5 . . ?
C9 C71 H71B 111.5 . . ?
C69 C9 C71 100.8(4) . . ?
C69 C9 H9A 111.6 . . ?
C69 C9 H9B 111.6 . . ?
C71 C9 H9A 111.6 . . ?
C71 C9 H9B 111.6 . . ?
H9A C9 H9B 109.4 . . ?
C25 C73 H73A 109.5 . . ?
C25 C73 H73B 109.5 . . ?
C25 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
Mo2 N4 C38 C26 -85.1(3) . . . . ?
Mo2 N4 C38 C44 97.0(3) . . . . ?
Mo2 N4 B1 N1 10.0(4) . . . . ?
Mo2 N4 B1 C18 -167.7(2) . . . . ?
Mo2 N2 C20 C34 -52.9(4) . . . . ?
Mo2 N2 C20 C37 122.2(3) . . . . ?
Mo2 N2 B3 N5 -21.1(3) . . . . ?
Mo2 N2 B3 C16 154.4(2) . . . . ?
Mo1 N5 C32 C58 96.7(3) . . . . ?
Mo1 N5 C32 C62 -86.0(3) . . . . ?
Mo1 N5 B3 N2 8.0(4) . . . . ?
Mo1 N5 B3 C16 -167.4(2) . . . . ?
Mo1 N1 C28 C1 -49.7(4) . . . . ?
Mo1 N1 C28 C52 125.7(3) . . . . ?
Mo1 N1 B1 N4 -24.6(3) . . . . ?
Mo1 N1 B1 C18 153.2(2) . . . . ?
Fe1 C8 C24 C12 -59.8(2) . . . . ?
Fe1 C8 C24 C63 124.8(3) . . . . ?
Fe1 C8 C36 C14 59.4(2) . . . . ?
Fe1 C8 C36 C42 -125.3(3) . . . . ?
Fe1 C12 C14 C30 122.8(3) . . . . ?
Fe1 C12 C14 C36 -60.6(2) . . . . ?
Fe1 C12 C24 C8 59.8(2) . . . . ?
Fe1 C12 C24 C63 -124.8(3) . . . . ?
Fe1 C14 C36 C8 -59.6(2) . . . . ?
Fe1 C14 C36 C42 125.2(3) . . . . ?
N5 C32 C58 C5 -178.2(3) . . . . ?
N5 C32 C58 C25 4.9(5) . . . . ?
N5 C32 C62 C39 -7.4(5) . . . . ?
N5 C32 C62 C7 178.4(3) . . . . ?
N4 C38 C44 C10 -179.4(3) . . . . ?
N4 C38 C44 C53 2.0(5) . . . . ?
N2 C20 C34 C40 -5.3(5) . . . . ?
N2 C20 C34 C66 175.1(3) . . . . ?
N2 C20 C37 C72 6.6(5) . . . . ?
N2 C20 C37 C41 -174.8(3) . . . . ?
N1 C28 C52 C60 11.2(5) . . . . ?
N1 C28 C52 C68 -172.0(3) . . . . ?
C1 C28 C52 C60 -173.3(3) . . . . ?
C1 C28 C52 C68 3.5(4) . . . . ?
C1 C19 C43 C68 1.7(6) . . . . ?
C4 C6 C27 C59 -0.3(6) . . . . ?
C4 C18 B1 N4 150.4(3) . . . . ?
C4 C18 B1 N1 -27.2(4) . . . . ?
C4 C18 C57 C59 -0.2(5) . . . . ?
C6 C4 C18 B1 -178.7(3) . . . . ?
C6 C4 C18 C57 1.3(5) . . . . ?
C6 C27 C59 C57 1.4(6) . . . . ?
C10 C44 C53 C67 -56.4(4) . . . . ?
C10 C44 C53 C17 65.3(4) . . . . ?
C12 C14 C36 Fe1 60.5(2) . . . . ?
C12 C14 C36 C8 0.9(4) . . . . ?
C12 C14 C36 C42 -174.4(3) . . . . ?
C14 C12 C24 Fe1 -59.8(2) . . . . ?
C14 C12 C24 C8 0.0(4) . . . . ?
C14 C12 C24 C63 175.5(3) . . . . ?
C16 C64 C74 C50 -2.2(6) . . . . ?
C18 C4 C6 C27 -1.1(6) . . . . ?
C18 C57 C59 C27 -1.2(6) . . . . ?
C20 N2 B3 N5 149.1(3) . . . . ?
C20 N2 B3 C16 -35.3(4) . . . . ?
C20 C34 C40 C46 -118.2(3) . . . . ?
C20 C34 C40 C51 119.7(3) . . . . ?
C20 C34 C66 C61 -0.9(5) . . . . ?
C20 C37 C41 C61 0.2(5) . . . . ?
C22 C50 C74 C64 -1.0(6) . . . . ?
C24 C8 C36 Fe1 -60.3(2) . . . . ?
C24 C8 C36 C14 -0.9(4) . . . . ?
C24 C8 C36 C42 174.4(3) . . . . ?
C24 C12 C14 Fe1 60.0(2) . . . . ?
C24 C12 C14 C30 -177.2(3) . . . . ?
C24 C12 C14 C36 -0.6(4) . . . . ?
C26 C38 C44 C10 2.6(4) . . . . ?
C26 C38 C44 C53 -176.0(3) . . . . ?
C26 C48 C56 C10 0.1(5) . . . . ?
C28 N1 B1 N4 148.2(3) . . . . ?
C28 N1 B1 C18 -34.1(4) . . . . ?
C28 C1 C19 C43 1.9(5) . . . . ?
C28 C1 C23 C13 -116.1(4) . . . . ?
C28 C1 C23 C65 121.6(3) . . . . ?
C28 C52 C60 C3 -129.4(3) . . . . ?
C28 C52 C60 C49 110.3(4) . . . . ?
C28 C52 C68 C43 0.0(5) . . . . ?
C30 C14 C36 Fe1 -122.9(3) . . . . ?
C30 C14 C36 C8 177.5(3) . . . . ?
C30 C14 C36 C42 2.3(5) . . . . ?
O1 C69 C9 C71 34.8(5) . . . . ?
O1 C35 C71 C9 30.5(5) . . . . ?
C32 N5 B3 N2 -175.2(3) . . . . ?
C32 N5 B3 C16 9.4(4) . . . . ?
C32 C58 C5 C70 -1.6(5) . . . . ?
C32 C58 C25 C33 121.4(4) . . . . ?
C32 C58 C25 C73 -116.2(4) . . . . ?
C32 C62 C39 C29 122.4(4) . . . . ?
C32 C62 C39 C2 -114.9(4) . . . . ?
C32 C62 C7 C70 1.1(5) . . . . ?
C34 C20 C37 C72 -178.2(3) . . . . ?
C34 C20 C37 C41 0.4(5) . . . . ?
C34 C66 C61 C41 1.5(6) . . . . ?
C36 C8 C24 Fe1 60.3(2) . . . . ?
C36 C8 C24 C12 0.5(4) . . . . ?
C36 C8 C24 C63 -174.9(3) . . . . ?
C38 N4 B1 N1 -177.1(3) . . . . ?
C38 N4 B1 C18 5.2(5) . . . . ?
C38 C26 C48 C56 2.1(5) . . . . ?
C38 C26 C47 C15 132.5(3) . . . . ?
C38 C26 C47 C31 -105.7(3) . . . . ?
C38 C44 C53 C67 122.3(3) . . . . ?
C38 C44 C53 C17 -116.0(4) . . . . ?
C40 C34 C66 C61 179.5(3) . . . . ?
C44 C10 C56 C48 -1.0(5) . . . . ?
C48 C26 C38 N4 178.6(3) . . . . ?
C48 C26 C38 C44 -3.4(4) . . . . ?
C48 C26 C47 C15 -54.0(4) . . . . ?
C48 C26 C47 C31 67.9(4) . . . . ?
C50 C22 C54 C16 -0.4(5) . . . . ?
C52 C68 C43 C19 -2.7(6) . . . . ?
C54 C16 C64 C74 3.9(5) . . . . ?
C54 C16 B3 N5 -29.1(5) . . . . ?
C54 C16 B3 N2 155.7(3) . . . . ?
C54 C22 C50 C74 2.2(5) . . . . ?
C56 C10 C44 C38 -0.3(5) . . . . ?
C56 C10 C44 C53 178.3(3) . . . . ?
C58 C32 C62 C39 169.9(3) . . . . ?
C58 C32 C62 C7 -4.3(5) . . . . ?
C60 C52 C68 C43 177.2(3) . . . . ?
C62 C32 C58 C5 4.5(5) . . . . ?
C62 C32 C58 C25 -172.4(3) . . . . ?
C64 C16 C54 C22 -2.6(5) . . . . ?
C64 C16 B3 N5 149.5(3) . . . . ?
C64 C16 B3 N2 -25.7(4) . . . . ?
C66 C34 C40 C46 61.4(4) . . . . ?
C66 C34 C40 C51 -60.7(4) . . . . ?
C68 C52 C60 C3 53.7(4) . . . . ?
C68 C52 C60 C49 -66.6(4) . . . . ?
C72 C37 C41 C61 179.0(3) . . . . ?
C37 C20 C34 C40 179.5(3) . . . . ?
C37 C20 C34 C66 -0.1(5) . . . . ?
C37 C41 C61 C66 -1.1(6) . . . . ?
B3 N5 C32 C58 -79.9(4) . . . . ?
B3 N5 C32 C62 97.3(4) . . . . ?
B3 N2 C20 C34 137.5(3) . . . . ?
B3 N2 C20 C37 -47.4(4) . . . . ?
B3 C16 C54 C22 176.0(3) . . . . ?
B3 C16 C64 C74 -174.8(3) . . . . ?
C19 C1 C28 N1 171.2(3) . . . . ?
C19 C1 C28 C52 -4.4(5) . . . . ?
C19 C1 C23 C13 61.0(4) . . . . ?
C19 C1 C23 C65 -61.3(4) . . . . ?
C39 C62 C7 C70 -173.5(3) . . . . ?
C5 C58 C25 C33 -55.4(4) . . . . ?
C5 C58 C25 C73 66.9(4) . . . . ?
C5 C70 C7 C62 1.8(5) . . . . ?
B1 N4 C38 C26 102.2(3) . . . . ?
B1 N4 C38 C44 -75.7(4) . . . . ?
B1 N1 C28 C1 138.4(3) . . . . ?
B1 N1 C28 C52 -46.2(4) . . . . ?
B1 C18 C57 C59 179.9(3) . . . . ?
C21 C8 C24 Fe1 -122.0(3) . . . . ?
C21 C8 C24 C12 178.2(3) . . . . ?
C21 C8 C24 C63 2.8(5) . . . . ?
C21 C8 C36 Fe1 122.1(4) . . . . ?
C21 C8 C36 C14 -178.5(3) . . . . ?
C21 C8 C36 C42 -3.2(6) . . . . ?
C11 C12 C14 Fe1 -123.4(3) . . . . ?
C11 C12 C14 C30 -0.6(5) . . . . ?
C11 C12 C14 C36 176.0(3) . . . . ?
C11 C12 C24 Fe1 123.6(3) . . . . ?
C11 C12 C24 C8 -176.6(3) . . . . ?
C11 C12 C24 C63 -1.1(5) . . . . ?
C45 C72 C37 C20 -120.7(4) . . . . ?
C45 C72 C37 C41 60.6(4) . . . . ?
C23 C1 C28 N1 -11.8(5) . . . . ?
C23 C1 C28 C52 172.5(3) . . . . ?
C23 C1 C19 C43 -175.3(3) . . . . ?
C47 C26 C38 N4 -8.0(4) . . . . ?
C47 C26 C38 C44 170.1(3) . . . . ?
C47 C26 C48 C56 -171.7(3) . . . . ?
C25 C58 C5 C70 175.5(3) . . . . ?
C55 C72 C37 C20 116.7(4) . . . . ?
C55 C72 C37 C41 -62.0(4) . . . . ?
C7 C62 C39 C29 -63.3(4) . . . . ?
C7 C62 C39 C2 59.4(4) . . . . ?
C7 C70 C5 C58 -1.5(6) . . . . ?
C57 C18 B1 N4 -29.6(5) . . . . ?
C57 C18 B1 N1 152.8(3) . . . . ?
C69 O1 C35 C71 -9.3(5) . . . . ?
C35 O1 C69 C9 -16.4(5) . . . . ?
C35 C71 C9 C69 -38.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 480Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.3[C4H8O] per Asymmetric Unit 
which account for 96 electrons 
per unit cell.
;
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 0.505 0.750 119.7 26.2 '0.6 THF'
2 0.000 0.495 0.250 119.7 26.2 '0.6 THF'
3 0.500 -0.005 0.250 119.7 26.2 '0.6 THF'
4 0.500 0.005 0.750 119.7 26.2 '0.6 THF'

_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.850
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5676(4) 27682 6917 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4324(4) 27607 6917 nmt -0.9991 -0.0626 0.0003 -0.0187 0.9993 -0.0014
-0.0014 -0.0130 -0.9998

_twin_special_details            
;
Component 2 rotated by 179.9580° 
around [-0.03 1.00 -0.01] (reciprocal) or [-0.01 1.00 -0.00] (direct)
;



_publcif_funding_html            
;
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_230119lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2279977'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;Department of Chemistry, National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cp*FeMo2[\k2-PhB(N-2,6-iPr2C6H3)2](?3,\k:\k:\h2-P2)[?3,\k:\k:\h3\k-P3PhB(N-2,6-iPr2C6H3)2]
_chemical_formula_moiety         'C70 H93 B2 Fe Mo2 N4 P5, C4 H10 O'
_chemical_formula_sum            'C74 H103 B2 Fe Mo2 N4 O P5'
_chemical_formula_weight         1488.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Mo P B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.15380(10)
_cell_length_b                   17.6318(2)
_cell_length_c                   37.3554(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8890(10)
_cell_angle_gamma                90
_cell_volume                     7345.49(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45027
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9860
_cell_measurement_theta_min      2.3350
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65913
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 105.00   0.50    0.50    --   78.93-125.00-180.00  110
  2  ω     26.00  66.00   0.50    0.50    --   66.49-125.00-120.00   80
  3  ω     25.00  77.00   0.50    0.50    --   66.49-125.00 -30.00  104
  4  ω     37.00 105.00   0.50    0.50    --   78.93-125.00 -90.00  136
  5  ω     37.00  63.00   0.50    0.50    --   78.93-125.00 -60.00   52
  6  ω     49.00 105.00   0.50    0.50    --   78.93-125.00   0.00  112
  7  ω     31.00  56.00   0.50    0.50    --   69.02-102.00  30.00   50
  8  ω     37.00  73.00   0.50    0.50    --   66.49-102.00  30.00   72
  9  ω     77.00 105.00   0.50    0.50    --   78.93-125.00 120.00   56
 10  ω     38.00  67.00   0.50    0.50    --   78.93-125.00 120.00   58
 11  ω     40.00  65.00   0.50    0.50    --   77.43-102.00  30.00   50
 12  ω     57.00  82.00   0.50    0.50    --   78.93-102.00  30.00   50
 13  ω     54.00  92.00   0.50    0.50    --   77.43  15.00-150.00   76
 14  ω     43.00  98.00   0.50    0.50    --   77.43   0.00-180.00  110
 15  ω     70.00 103.00   0.50    0.50    --   78.93   0.00 -60.00   66
 16  ω     54.00  83.00   0.50    0.50    --   78.93  15.00  30.00   58
 17  ω     88.00 114.00   0.50    0.50    --   78.93  15.00  90.00   52
 18  ω    -91.00 -48.00   0.50    0.50    --  -68.43   0.00 -90.00   86
 19  ω   -102.00 -46.00   0.50    0.50    --  -74.09 128.00-135.56  112
 20  ω    -90.00 -64.00   0.50    0.50    --  -68.43 125.00  30.00   52
 21  ω    -63.00 -38.00   0.50    0.50    --  -68.43 125.00  60.00   50
 22  ω    -87.00 -29.00   0.50    0.50    --  -68.28 125.00  60.00  116
 23  ω    -79.00 -54.00   0.50    0.50    --  -68.43 102.00 133.00   50
 24  ω    -95.00 -33.00   0.50    0.50    --  -74.09 115.00 157.91  124
 25  ω   -103.00 -42.00   0.50    0.50    --  -68.28   0.00  30.00  122
 26  ω   -110.00 -42.00   0.50    0.50    --  -68.43 -15.00  90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050463000
_diffrn_orient_matrix_UB_12      0.0865935000
_diffrn_orient_matrix_UB_13      -0.0053357000
_diffrn_orient_matrix_UB_21      -0.0395797000
_diffrn_orient_matrix_UB_22      -0.0116731000
_diffrn_orient_matrix_UB_23      -0.0393049000
_diffrn_orient_matrix_UB_31      -0.1322563000
_diffrn_orient_matrix_UB_32      0.0001958000
_diffrn_orient_matrix_UB_33      0.0112953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12334
_reflns_number_total             13043
_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       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         13043
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.005
_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)+(0.0426P)²+4.7547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C1A, C2A, C3A, C4A, C5A, C6A, C7A,
 C8A, C9A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A}
5. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C35(H35), C38(H38), C47(H47), C62(H62), C65(H65), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33), C43(H43), C44(H44), C45(H45), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC),
  C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.45368(18) 0.48522(12) 0.65263(5) 0.0155(4) Uani 1 1 d . . . . .
B2 B 0.25101(19) 0.85375(12) 0.56009(6) 0.0185(4) Uani 1 1 d . . . . .
C11 C 0.22015(16) 0.46767(10) 0.65263(5) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.13695(17) 0.46274(12) 0.68098(6) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.02235(18) 0.43518(14) 0.67368(6) 0.0346(5) Uani 1 1 d . . . . .
H13 H -0.033819 0.433141 0.692517 0.041 Uiso 1 1 calc R U . . .
C14 C -0.01265(18) 0.41067(14) 0.64001(6) 0.0334(5) Uani 1 1 d . . . . .
H14 H -0.092588 0.394295 0.635457 0.040 Uiso 1 1 calc R U . . .
C15 C 0.07002(18) 0.41040(12) 0.61329(6) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.047387 0.391388 0.590368 0.033 Uiso 1 1 calc R U . . .
C16 C 0.18672(16) 0.43730(11) 0.61876(5) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.27176(18) 0.43050(11) 0.58757(5) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.353060 0.447125 0.596065 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2337(2) 0.48187(12) 0.55631(5) 0.0287(5) Uani 1 1 d . . . . .
H18A H 0.152735 0.468022 0.548127 0.043 Uiso 1 1 calc R U . . .
H18B H 0.289801 0.475564 0.536591 0.043 Uiso 1 1 calc R U . . .
H18C H 0.234307 0.534866 0.564215 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2818(2) 0.34797(12) 0.57448(6) 0.0305(5) Uani 1 1 d . . . . .
H19A H 0.304130 0.315111 0.594665 0.046 Uiso 1 1 calc R U . . .
H19B H 0.343235 0.344722 0.556069 0.046 Uiso 1 1 calc R U . . .
H19C H 0.204458 0.331563 0.564378 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1753(2) 0.48322(16) 0.71890(6) 0.0377(6) Uani 1 1 d . . . . .
H20 H 0.212691 0.534751 0.718645 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2679(2) 0.42644(17) 0.73287(6) 0.0492(7) Uani 1 1 d . . . . .
H21A H 0.233420 0.375328 0.732381 0.074 Uiso 1 1 calc R U . . .
H21B H 0.291127 0.439610 0.757507 0.074 Uiso 1 1 calc R U . . .
H21C H 0.338790 0.427893 0.717699 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0706(3) 0.4840(3) 0.74520(8) 0.0857(15) Uani 1 1 d . . . . .
H22A H 0.009774 0.520378 0.736922 0.129 Uiso 1 1 calc R U . . .
H22B H 0.100299 0.498965 0.769007 0.129 Uiso 1 1 calc R U . . .
H22C H 0.035094 0.433290 0.746446 0.129 Uiso 1 1 calc R U . . .
C23 C 0.50514(16) 0.40118(11) 0.65467(5) 0.0181(4) Uani 1 1 d . . . . .
C24 C 0.42995(19) 0.33927(12) 0.65987(6) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.345897 0.347501 0.660882 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4736(2) 0.26575(12) 0.66365(7) 0.0359(5) Uani 1 1 d . . . . .
H25 H 0.419489 0.224798 0.666807 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5949(2) 0.25219(12) 0.66282(5) 0.0309(5) Uani 1 1 d . . . . .
H26 H 0.625059 0.202174 0.665815 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6719(2) 0.31180(14) 0.65761(6) 0.0367(6) Uani 1 1 d . . . . .
H27 H 0.755819 0.302986 0.656990 0.044 Uiso 1 1 calc R U . . .
C28 C 0.62757(19) 0.38512(13) 0.65322(6) 0.0315(5) Uani 1 1 d . . . . .
H28 H 0.682253 0.425387 0.649127 0.038 Uiso 1 1 calc R U . . .
C29 C 0.63682(16) 0.56445(11) 0.63266(5) 0.0185(4) Uani 1 1 d . . . . .
C30 C 0.65182(17) 0.55550(11) 0.59537(5) 0.0210(4) Uani 1 1 d . . . . .
C31 C 0.76480(18) 0.56683(13) 0.58085(6) 0.0283(5) Uani 1 1 d . . . . .
H31 H 0.775136 0.559919 0.555869 0.034 Uiso 1 1 calc R U . . .
C32 C 0.86192(18) 0.58784(15) 0.60189(6) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.938157 0.595466 0.591483 0.041 Uiso 1 1 calc R U . . .
C33 C 0.84723(18) 0.59764(14) 0.63814(6) 0.0325(5) Uani 1 1 d . . . . .
H33 H 0.914302 0.611975 0.652598 0.039 Uiso 1 1 calc R U . . .
C34 C 0.73635(17) 0.58704(13) 0.65416(5) 0.0258(4) Uani 1 1 d . . . . .
C35 C 0.55104(17) 0.53108(11) 0.57008(5) 0.0215(4) Uani 1 1 d . . . . .
H35 H 0.473789 0.535711 0.583136 0.026 Uiso 1 1 calc R U . . .
C36 C 0.54181(18) 0.57998(12) 0.53631(5) 0.0255(4) Uani 1 1 d . . . . .
H36A H 0.539475 0.633659 0.543079 0.038 Uiso 1 1 calc R U . . .
H36B H 0.468438 0.566918 0.522921 0.038 Uiso 1 1 calc R U . . .
H36C H 0.611607 0.570698 0.521312 0.038 Uiso 1 1 calc R U . . .
C37 C 0.56756(19) 0.44744(12) 0.55976(6) 0.0269(4) Uani 1 1 d . . . . .
H37A H 0.644187 0.441168 0.547617 0.040 Uiso 1 1 calc R U . . .
H37B H 0.501890 0.431765 0.543666 0.040 Uiso 1 1 calc R U . . .
H37C H 0.567128 0.416024 0.581395 0.040 Uiso 1 1 calc R U . . .
C38 C 0.72349(19) 0.59783(17) 0.69431(6) 0.0389(6) Uani 1 1 d . . . . .
H38 H 0.648043 0.627055 0.698310 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8277(2) 0.6431(2) 0.71103(7) 0.0732(12) Uani 1 1 d . . . . .
H39A H 0.903262 0.616466 0.706855 0.110 Uiso 1 1 calc R U . . .
H39B H 0.815525 0.648273 0.736843 0.110 Uiso 1 1 calc R U . . .
H39C H 0.830725 0.693579 0.700071 0.110 Uiso 1 1 calc R U . . .
C40 C 0.7128(2) 0.5225(2) 0.71403(7) 0.0556(9) Uani 1 1 d . . . . .
H40A H 0.640549 0.495880 0.705660 0.083 Uiso 1 1 calc R U . . .
H40B H 0.707554 0.531962 0.739810 0.083 Uiso 1 1 calc R U . . .
H40C H 0.783514 0.491288 0.709300 0.083 Uiso 1 1 calc R U . . .
C41 C 0.2143(2) 0.90373(11) 0.62522(5) 0.0273(5) Uani 1 1 d . . . . .
C42 C 0.1014(2) 0.89755(13) 0.64222(5) 0.0328(5) Uani 1 1 d . . . . .
C43 C 0.0768(3) 0.94873(14) 0.66994(6) 0.0445(6) Uani 1 1 d . . . . .
H43 H 0.002611 0.945240 0.681991 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1580(3) 1.00390(15) 0.68001(6) 0.0513(8) Uani 1 1 d . . . . .
H44 H 0.138987 1.038262 0.698673 0.062 Uiso 1 1 calc R U . . .
C45 C 0.2668(3) 1.00951(13) 0.66315(7) 0.0472(7) Uani 1 1 d . . . . .
H45 H 0.321484 1.047896 0.670577 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2990(2) 0.96089(12) 0.63564(6) 0.0346(5) Uani 1 1 d . . . . .
C47 C 0.0049(2) 0.84297(13) 0.62900(6) 0.0331(5) Uani 1 1 d . . . . .
H47 H 0.045800 0.794485 0.622551 0.040 Uiso 1 1 calc R U . . .
C48 C -0.0893(2) 0.82383(16) 0.65681(7) 0.0470(7) Uani 1 1 d . . . . .
H48A H -0.049355 0.807440 0.679047 0.071 Uiso 1 1 calc R U . . .
H48B H -0.140863 0.782932 0.647717 0.071 Uiso 1 1 calc R U . . .
H48C H -0.138105 0.868850 0.661516 0.071 Uiso 1 1 calc R U . . .
C49 C -0.0565(2) 0.87324(16) 0.59486(6) 0.0430(6) Uani 1 1 d . . . . .
H49A H -0.092525 0.922765 0.599775 0.065 Uiso 1 1 calc R U . . .
H49B H -0.119058 0.837693 0.586994 0.065 Uiso 1 1 calc R U . . .
H49C H 0.003024 0.878609 0.575986 0.065 Uiso 1 1 calc R U . . .
C50 C 0.20942(17) 0.92391(11) 0.53661(5) 0.0200(4) Uani 1 1 d . . . . .
C51 C 0.15997(19) 0.98815(12) 0.55293(5) 0.0264(4) Uani 1 1 d . . . . .
H51 H 0.151460 0.988265 0.578194 0.032 Uiso 1 1 calc R U . . .
C52 C 0.12302(19) 1.05146(12) 0.53370(6) 0.0266(4) Uani 1 1 d . . . . .
H52 H 0.090992 1.094021 0.545875 0.032 Uiso 1 1 calc R U . . .
C53 C 0.13269(17) 1.05278(11) 0.49686(5) 0.0230(4) Uani 1 1 d . . . . .
H53 H 0.107501 1.095959 0.483522 0.028 Uiso 1 1 calc R U . . .
C54 C 0.17958(18) 0.99027(12) 0.47979(5) 0.0251(4) Uani 1 1 d . . . . .
H54 H 0.185764 0.990392 0.454452 0.030 Uiso 1 1 calc R U . . .
C55 C 0.21788(17) 0.92714(11) 0.49910(5) 0.0226(4) Uani 1 1 d . . . . .
H55 H 0.250569 0.885134 0.486659 0.027 Uiso 1 1 calc R U . . .
C56 C 0.32557(17) 0.76606(10) 0.50972(5) 0.0190(4) Uani 1 1 d . . . . .
C57 C 0.24057(19) 0.73243(11) 0.48680(5) 0.0233(4) Uani 1 1 d . . . . .
C58 C 0.2708(2) 0.72430(12) 0.45072(6) 0.0336(5) Uani 1 1 d . . . . .
H58 H 0.214548 0.702198 0.434462 0.040 Uiso 1 1 calc R U . . .
C59 C 0.3803(3) 0.74770(14) 0.43843(6) 0.0405(6) Uani 1 1 d . . . . .
H59 H 0.397781 0.743365 0.413704 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4647(2) 0.77740(13) 0.46177(6) 0.0362(5) Uani 1 1 d . . . . .
H60 H 0.540741 0.792043 0.452994 0.043 Uiso 1 1 calc R U . . .
C61 C 0.44078(19) 0.78638(11) 0.49797(6) 0.0263(4) Uani 1 1 d . . . . .
C62 C 0.4168(2) 0.97213(14) 0.61655(7) 0.0412(6) Uani 1 1 d . . . . .
H62 H 0.424001 0.930995 0.598284 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4205(3) 1.04868(17) 0.59679(8) 0.0586(8) Uani 1 1 d . . . . .
H63A H 0.417644 1.090122 0.614243 0.088 Uiso 1 1 calc R U . . .
H63B H 0.351497 1.052450 0.580333 0.088 Uiso 1 1 calc R U . . .
H63C H 0.494799 1.052219 0.583221 0.088 Uiso 1 1 calc R U . . .
C64 C 0.5265(3) 0.96712(15) 0.64181(8) 0.0541(8) Uani 1 1 d . . . . .
H64A H 0.599854 0.972007 0.627909 0.081 Uiso 1 1 calc R U . . .
H64B H 0.526418 0.918064 0.654147 0.081 Uiso 1 1 calc R U . . .
H64C H 0.523113 1.008089 0.659497 0.081 Uiso 1 1 calc R U . . .
C65 C 0.53511(19) 0.81958(14) 0.52315(7) 0.0348(5) Uani 1 1 d . . . . .
H65 H 0.511955 0.806448 0.548154 0.042 Uiso 1 1 calc R U . . .
C66 C 0.5393(2) 0.90614(14) 0.52037(8) 0.0417(6) Uani 1 1 d . . . . .
H66A H 0.563161 0.920727 0.496190 0.063 Uiso 1 1 calc R U . . .
H66B H 0.597584 0.926097 0.537862 0.063 Uiso 1 1 calc R U . . .
H66C H 0.459789 0.927018 0.525275 0.063 Uiso 1 1 calc R U . . .
C67 C 0.6602(2) 0.78642(15) 0.51689(10) 0.0547(8) Uani 1 1 d . . . . .
H67A H 0.655468 0.730929 0.516527 0.082 Uiso 1 1 calc R U . . .
H67B H 0.714840 0.802574 0.536233 0.082 Uiso 1 1 calc R U . . .
H67C H 0.690293 0.804591 0.493921 0.082 Uiso 1 1 calc R U . . .
C68 C 0.11867(19) 0.70654(13) 0.49934(6) 0.0293(5) Uani 1 1 d . . . . .
H68 H 0.116034 0.714470 0.525822 0.035 Uiso 1 1 calc R U . . .
C69 C 0.0172(2) 0.75365(15) 0.48220(8) 0.0467(7) Uani 1 1 d . . . . .
H69A H 0.016598 0.746086 0.456207 0.070 Uiso 1 1 calc R U . . .
H69B H 0.030138 0.807463 0.487570 0.070 Uiso 1 1 calc R U . . .
H69C H -0.059825 0.737465 0.491883 0.070 Uiso 1 1 calc R U . . .
C70 C 0.0979(2) 0.62224(14) 0.49212(8) 0.0436(6) Uani 1 1 d . . . . .
H70A H 0.021691 0.606619 0.502539 0.065 Uiso 1 1 calc R U . . .
H70B H 0.163497 0.592738 0.502959 0.065 Uiso 1 1 calc R U . . .
H70C H 0.095236 0.613275 0.466228 0.065 Uiso 1 1 calc R U . . .
Fe1 Fe 0.34927(3) 0.70903(2) 0.70124(2) 0.02631(8) Uani 1 1 d . . . . .
Mo1 Mo 0.37159(2) 0.62112(2) 0.65267(2) 0.01368(5) Uani 1 1 d . . . . .
Mo2 Mo 0.27739(2) 0.76559(2) 0.63290(2) 0.01733(5) Uani 1 1 d . . . . .
N1 N 0.33009(13) 0.50701(9) 0.65804(4) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.52260(13) 0.55365(9) 0.64827(4) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.24294(15) 0.85045(9) 0.59831(4) 0.0217(3) Uani 1 1 d . . . . .
N4 N 0.29571(14) 0.78222(9) 0.54640(4) 0.0171(3) Uani 1 1 d . . . . .
P1 P 0.47346(4) 0.70319(3) 0.61114(2) 0.01924(10) Uani 1 1 d . . . . .
P2 P 0.46456(5) 0.76714(3) 0.66246(2) 0.02806(12) Uani 1 1 d . . . . .
P3 P 0.16918(5) 0.69205(3) 0.67629(2) 0.02356(11) Uani 1 1 d . . . . .
P4 P 0.18141(4) 0.63459(3) 0.62481(2) 0.01756(10) Uani 1 1 d . . . . .
P5 P 0.30653(4) 0.70698(3) 0.57550(2) 0.01488(9) Uani 1 1 d . . . . .
C1 C 0.4910(7) 0.7408(4) 0.74174(17) 0.0195(12) Uani 0.518(9) 1 d D U P A 1
C2 C 0.4091(6) 0.8027(4) 0.7365(2) 0.0173(13) Uani 0.518(9) 1 d D U P A 1
C3 C 0.2928(7) 0.7772(4) 0.7438(2) 0.0166(13) Uani 0.518(9) 1 d D U P A 1
C4 C 0.3006(7) 0.6986(4) 0.75372(16) 0.0190(12) Uani 0.518(9) 1 d D U P A 1
C5 C 0.4232(7) 0.6759(4) 0.75179(15) 0.0202(12) Uani 0.518(9) 1 d D U P A 1
C6 C 0.6241(6) 0.7479(4) 0.74092(17) 0.0278(13) Uani 0.518(9) 1 d D U P A 1
H6A H 0.660600 0.698186 0.745402 0.042 Uiso 0.518(9) 1 calc R U P A 1
H6B H 0.650935 0.783684 0.759446 0.042 Uiso 0.518(9) 1 calc R U P A 1
H6C H 0.648131 0.766486 0.717376 0.042 Uiso 0.518(9) 1 calc R U P A 1
C7 C 0.4455(8) 0.8828(5) 0.7287(3) 0.0220(15) Uani 0.518(9) 1 d D U P A 1
H7A H 0.518197 0.882703 0.714308 0.033 Uiso 0.518(9) 1 calc R U P A 1
H7B H 0.461329 0.909607 0.751272 0.033 Uiso 0.518(9) 1 calc R U P A 1
H7C H 0.380727 0.908454 0.715459 0.033 Uiso 0.518(9) 1 calc R U P A 1
C8 C 0.1809(7) 0.8240(6) 0.7451(4) 0.0246(16) Uani 0.518(9) 1 d D U P A 1
H8A H 0.186746 0.866289 0.728174 0.037 Uiso 0.518(9) 1 calc R U P A 1
H8B H 0.171067 0.843952 0.769359 0.037 Uiso 0.518(9) 1 calc R U P A 1
H8C H 0.111551 0.792440 0.738613 0.037 Uiso 0.518(9) 1 calc R U P A 1
C9 C 0.1996(7) 0.6547(3) 0.76938(15) 0.0271(13) Uani 0.518(9) 1 d D U P A 1
H9A H 0.130610 0.655683 0.752840 0.041 Uiso 0.518(9) 1 calc R U P A 1
H9B H 0.177196 0.677456 0.792251 0.041 Uiso 0.518(9) 1 calc R U P A 1
H9C H 0.224859 0.602046 0.773342 0.041 Uiso 0.518(9) 1 calc R U P A 1
C10 C 0.4727(7) 0.5999(3) 0.76287(16) 0.0285(14) Uani 0.518(9) 1 d D U P A 1
H10A H 0.414407 0.560162 0.756805 0.043 Uiso 0.518(9) 1 calc R U P A 1
H10B H 0.488399 0.599707 0.788754 0.043 Uiso 0.518(9) 1 calc R U P A 1
H10C H 0.547612 0.590311 0.750258 0.043 Uiso 0.518(9) 1 calc R U P A 1
C1A C 0.4477(7) 0.7318(4) 0.74739(18) 0.0198(13) Uani 0.482(9) 1 d D U P A 2
C2A C 0.3701(8) 0.7956(4) 0.7409(2) 0.0185(14) Uani 0.482(9) 1 d D U P A 2
C3A C 0.2511(8) 0.7719(5) 0.7447(3) 0.0208(14) Uani 0.482(9) 1 d D U P A 2
C4A C 0.2520(7) 0.6933(4) 0.75431(18) 0.0201(13) Uani 0.482(9) 1 d D U P A 2
C5A C 0.3734(7) 0.6684(4) 0.75511(16) 0.0184(12) Uani 0.482(9) 1 d D U P A 2
C6A C 0.5803(7) 0.7356(4) 0.75079(18) 0.0234(13) Uani 0.482(9) 1 d D U P A 2
H6AA H 0.612693 0.684294 0.753889 0.035 Uiso 0.482(9) 1 calc R U P A 2
H6AB H 0.602639 0.766635 0.771614 0.035 Uiso 0.482(9) 1 calc R U P A 2
H6AC H 0.613249 0.758345 0.729119 0.035 Uiso 0.482(9) 1 calc R U P A 2
C7A C 0.4131(10) 0.8755(5) 0.7355(3) 0.0267(18) Uani 0.482(9) 1 d D U P A 2
H7AA H 0.486241 0.874895 0.721303 0.040 Uiso 0.482(9) 1 calc R U P A 2
H7AB H 0.430140 0.898893 0.758812 0.040 Uiso 0.482(9) 1 calc R U P A 2
H7AC H 0.350910 0.904727 0.722832 0.040 Uiso 0.482(9) 1 calc R U P A 2
C8A C 0.1419(8) 0.8209(7) 0.7442(4) 0.031(2) Uani 0.482(9) 1 d D U P A 2
H8AA H 0.156694 0.865968 0.729519 0.046 Uiso 0.482(9) 1 calc R U P A 2
H8AB H 0.123262 0.836448 0.768627 0.046 Uiso 0.482(9) 1 calc R U P A 2
H8AC H 0.074137 0.792426 0.733925 0.046 Uiso 0.482(9) 1 calc R U P A 2
C9A C 0.1432(7) 0.6513(4) 0.76612(17) 0.0316(15) Uani 0.482(9) 1 d D U P A 2
H9AA H 0.080272 0.655204 0.747607 0.047 Uiso 0.482(9) 1 calc R U P A 2
H9AB H 0.114425 0.673400 0.788478 0.047 Uiso 0.482(9) 1 calc R U P A 2
H9AC H 0.163525 0.597864 0.770016 0.047 Uiso 0.482(9) 1 calc R U P A 2
C10A C 0.4179(7) 0.5923(3) 0.76804(18) 0.0286(14) Uani 0.482(9) 1 d D U P A 2
H10D H 0.349624 0.558066 0.771192 0.043 Uiso 0.482(9) 1 calc R U P A 2
H10E H 0.460710 0.598524 0.790962 0.043 Uiso 0.482(9) 1 calc R U P A 2
H10F H 0.472349 0.570735 0.750381 0.043 Uiso 0.482(9) 1 calc R U P A 2
C71 C 0.0778(3) 0.61989(18) 0.88311(8) 0.0550(8) Uani 1 1 d . . . . .
H71A H 0.019696 0.580315 0.890104 0.066 Uiso 1 1 calc R U . . .
H71B H 0.087659 0.655699 0.903358 0.066 Uiso 1 1 calc R U . . .
C72 C 0.1947(3) 0.5845(2) 0.87487(10) 0.0783(12) Uani 1 1 d . . . . .
H72A H 0.186489 0.553966 0.853045 0.117 Uiso 1 1 calc R U . . .
H72B H 0.220053 0.551914 0.894841 0.117 Uiso 1 1 calc R U . . .
H72C H 0.254753 0.624214 0.871266 0.117 Uiso 1 1 calc R U . . .
C73 C -0.0772(3) 0.69559(18) 0.85762(10) 0.0653(9) Uani 1 1 d . . . . .
H73A H -0.068365 0.735392 0.876159 0.078 Uiso 1 1 calc R U . . .
H73B H -0.137175 0.658283 0.865837 0.078 Uiso 1 1 calc R U . . .
C74 C -0.1179(3) 0.7300(2) 0.82321(13) 0.0837(13) Uani 1 1 d . . . . .
H74A H -0.127647 0.690204 0.805098 0.126 Uiso 1 1 calc R U . . .
H74B H -0.058135 0.766833 0.815241 0.126 Uiso 1 1 calc R U . . .
H74C H -0.194777 0.755770 0.826603 0.126 Uiso 1 1 calc R U . . .
O1 O 0.03401(15) 0.65927(10) 0.85229(5) 0.0439(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C23 1.590(3) . ?
B1 Mo1 2.565(2) . ?
B1 N1 1.448(2) . ?
B1 N2 1.441(3) . ?
B2 C50 1.582(3) . ?
B2 N3 1.433(3) . ?
B2 N4 1.452(3) . ?
C11 C12 1.422(3) . ?
C11 C16 1.418(3) . ?
C11 N1 1.420(2) . ?
C12 C13 1.391(3) . ?
C12 C20 1.517(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 C17 1.519(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.533(3) . ?
C17 C19 1.540(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.525(4) . ?
C20 C22 1.537(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(3) . ?
C23 C28 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(3) . ?
C29 C34 1.417(3) . ?
C29 N2 1.422(2) . ?
C30 C31 1.394(3) . ?
C30 C35 1.519(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C34 C38 1.521(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.530(3) . ?
C35 C37 1.536(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.535(3) . ?
C38 C40 1.524(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.423(3) . ?
C41 C46 1.431(3) . ?
C41 Mo2 2.5502(19) . ?
C41 N3 1.416(2) . ?
C42 C43 1.404(3) . ?
C42 C47 1.521(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 C62 1.518(4) . ?
C47 H47 1.0000 . ?
C47 C48 1.527(3) . ?
C47 C49 1.534(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.403(3) . ?
C50 C55 1.407(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.399(3) . ?
C56 C61 1.411(3) . ?
C56 N4 1.444(2) . ?
C57 C58 1.401(3) . ?
C57 C68 1.515(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(3) . ?
C61 C65 1.518(3) . ?
C62 H62 1.0000 . ?
C62 C63 1.539(4) . ?
C62 C64 1.536(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.531(3) . ?
C65 C67 1.534(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.536(3) . ?
C68 C70 1.528(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
Fe1 P2 2.2044(7) . ?
Fe1 P3 2.2215(6) . ?
Fe1 C1 2.242(7) . ?
Fe1 C2 2.209(8) . ?
Fe1 C3 2.096(8) . ?
Fe1 C4 2.051(7) . ?
Fe1 C5 2.130(6) . ?
Fe1 C1A 2.069(7) . ?
Fe1 C2A 2.137(9) . ?
Fe1 C3A 2.263(10) . ?
Fe1 C4A 2.292(7) . ?
Fe1 C5A 2.149(6) . ?
Mo1 Mo2 2.8484(2) . ?
Mo1 N1 2.0750(15) . ?
Mo1 N2 2.0707(15) . ?
Mo1 P1 2.4179(5) . ?
Mo1 P2 2.7975(5) . ?
Mo1 P3 2.7388(5) . ?
Mo1 P4 2.3602(5) . ?
Mo2 N3 2.0102(16) . ?
Mo2 P1 2.5902(5) . ?
Mo2 P2 2.3466(5) . ?
Mo2 P3 2.4136(5) . ?
Mo2 P4 2.5618(5) . ?
Mo2 P5 2.4070(5) . ?
N4 P5 1.7183(16) . ?
P1 P2 2.2278(7) . ?
P1 P5 2.2730(6) . ?
P3 P4 2.1798(7) . ?
P4 P5 2.6550(6) . ?
C1 C2 1.434(7) . ?
C1 C5 1.425(7) . ?
C1 C6 1.490(7) . ?
C2 C3 1.404(7) . ?
C2 C7 1.499(8) . ?
C3 C4 1.438(7) . ?
C3 C8 1.498(8) . ?
C4 C5 1.427(7) . ?
C4 C9 1.494(7) . ?
C5 C10 1.506(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1A C2A 1.437(8) . ?
C1A C5A 1.424(7) . ?
C1A C6A 1.485(7) . ?
C2A C3A 1.400(8) . ?
C2A C7A 1.503(9) . ?
C3A C4A 1.431(8) . ?
C3A C8A 1.494(9) . ?
C4A C5A 1.424(7) . ?
C4A C9A 1.494(7) . ?
C5A C10A 1.507(8) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.482(4) . ?
C71 O1 1.424(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.486(5) . ?
C73 O1 1.413(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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
C23 B1 Mo1 177.21(13) . . ?
N1 B1 C23 125.74(16) . . ?
N1 B1 Mo1 53.96(9) . . ?
N2 B1 C23 126.34(16) . . ?
N2 B1 Mo1 53.78(9) . . ?
N2 B1 N1 107.71(16) . . ?
N3 B2 C50 124.17(17) . . ?
N3 B2 N4 110.06(16) . . ?
N4 B2 C50 125.68(17) . . ?
C16 C11 C12 118.41(17) . . ?
C16 C11 N1 121.72(16) . . ?
N1 C11 C12 119.73(17) . . ?
C11 C12 C20 120.23(17) . . ?
C13 C12 C11 118.94(19) . . ?
C13 C12 C20 120.74(18) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(2) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.76(19) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C17 123.74(16) . . ?
C15 C16 C11 119.35(18) . . ?
C15 C16 C17 116.89(18) . . ?
C16 C17 H17 107.9 . . ?
C16 C17 C18 111.67(16) . . ?
C16 C17 C19 111.57(17) . . ?
C18 C17 H17 107.9 . . ?
C18 C17 C19 109.70(17) . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.6 . . ?
C12 C20 C21 110.0(2) . . ?
C12 C20 C22 113.2(2) . . ?
C21 C20 H20 108.6 . . ?
C21 C20 C22 107.7(3) . . ?
C22 C20 H20 108.6 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 B1 121.30(17) . . ?
C24 C23 C28 115.97(18) . . ?
C28 C23 B1 122.65(18) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.3(2) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 121.9(2) . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C34 119.07(17) . . ?
C30 C29 N2 120.61(16) . . ?
C34 C29 N2 120.28(17) . . ?
C29 C30 C35 123.11(17) . . ?
C31 C30 C29 119.24(18) . . ?
C31 C30 C35 117.61(18) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.31(19) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(2) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C38 120.60(17) . . ?
C33 C34 C29 119.11(19) . . ?
C33 C34 C38 120.27(18) . . ?
C30 C35 H35 108.0 . . ?
C30 C35 C36 113.11(16) . . ?
C30 C35 C37 109.74(16) . . ?
C36 C35 H35 108.0 . . ?
C36 C35 C37 109.93(16) . . ?
C37 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.7 . . ?
C34 C38 C39 112.59(18) . . ?
C34 C38 C40 112.1(2) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C40 C38 C39 108.7(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 121.1(2) . . ?
C42 C41 Mo2 96.96(13) . . ?
C46 C41 Mo2 117.54(14) . . ?
N3 C41 C42 118.48(19) . . ?
N3 C41 C46 120.4(2) . . ?
N3 C41 Mo2 51.79(9) . . ?
C41 C42 C47 122.03(19) . . ?
C43 C42 C41 117.7(2) . . ?
C43 C42 C47 120.0(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.2(3) . . ?
C46 C45 H45 118.9 . . ?
C41 C46 C62 122.44(19) . . ?
C45 C46 C41 117.3(2) . . ?
C45 C46 C62 120.2(2) . . ?
C42 C47 H47 107.2 . . ?
C42 C47 C48 114.2(2) . . ?
C42 C47 C49 110.74(19) . . ?
C48 C47 H47 107.2 . . ?
C48 C47 C49 109.9(2) . . ?
C49 C47 H47 107.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 B2 120.28(17) . . ?
C51 C50 C55 115.65(17) . . ?
C55 C50 B2 124.07(17) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.72(19) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.14(19) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.85(18) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.01(19) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.2 . . ?
C54 C55 C50 121.62(18) . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C61 121.95(18) . . ?
C57 C56 N4 120.02(17) . . ?
C61 C56 N4 118.02(17) . . ?
C56 C57 C58 117.4(2) . . ?
C56 C57 C68 122.76(18) . . ?
C58 C57 C68 119.78(19) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(2) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(2) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.3(2) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 C65 122.10(19) . . ?
C60 C61 C56 117.6(2) . . ?
C60 C61 C65 120.3(2) . . ?
C46 C62 H62 107.8 . . ?
C46 C62 C63 111.7(2) . . ?
C46 C62 C64 113.0(2) . . ?
C63 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C64 C62 C63 108.5(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 107.6 . . ?
C61 C65 C66 111.34(19) . . ?
C61 C65 C67 112.5(2) . . ?
C66 C65 H65 107.6 . . ?
C66 C65 C67 109.93(19) . . ?
C67 C65 H65 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C57 C68 H68 107.7 . . ?
C57 C68 C69 111.53(19) . . ?
C57 C68 C70 111.89(19) . . ?
C69 C68 H68 107.7 . . ?
C70 C68 H68 107.7 . . ?
C70 C68 C69 110.12(19) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P2 Fe1 P3 108.65(2) . . ?
P2 Fe1 C1 85.12(19) . . ?
P2 Fe1 C2 82.5(2) . . ?
P2 Fe1 C3A 122.5(2) . . ?
P2 Fe1 C4A 156.01(19) . . ?
P3 Fe1 C1 160.08(18) . . ?
P3 Fe1 C3A 85.6(2) . . ?
P3 Fe1 C4A 84.8(2) . . ?
C2 Fe1 P3 127.87(18) . . ?
C2 Fe1 C1 37.58(19) . . ?
C3 Fe1 P2 114.6(2) . . ?
C3 Fe1 P3 96.6(2) . . ?
C3 Fe1 C1 64.0(2) . . ?
C3 Fe1 C2 37.9(2) . . ?
C3 Fe1 C5 66.6(2) . . ?
C4 Fe1 P2 146.7(2) . . ?
C4 Fe1 P3 97.9(2) . . ?
C4 Fe1 C1 64.6(2) . . ?
C4 Fe1 C2 65.1(2) . . ?
C4 Fe1 C3 40.6(2) . . ?
C4 Fe1 C5 39.85(19) . . ?
C5 Fe1 P2 119.2(2) . . ?
C5 Fe1 P3 132.1(2) . . ?
C5 Fe1 C1 37.94(19) . . ?
C5 Fe1 C2 64.3(2) . . ?
C1A Fe1 P2 98.6(2) . . ?
C1A Fe1 P3 147.2(2) . . ?
C1A Fe1 C2A 39.9(2) . . ?
C1A Fe1 C3A 64.1(3) . . ?
C1A Fe1 C4A 63.6(2) . . ?
C1A Fe1 C5A 39.4(2) . . ?
C2A Fe1 P2 93.8(2) . . ?
C2A Fe1 P3 118.3(2) . . ?
C2A Fe1 C3A 37.0(2) . . ?
C2A Fe1 C4A 62.2(3) . . ?
C2A Fe1 C5A 65.1(2) . . ?
C3A Fe1 C4A 36.6(2) . . ?
C5A Fe1 P2 134.8(2) . . ?
C5A Fe1 P3 116.6(2) . . ?
C5A Fe1 C3A 63.0(3) . . ?
C5A Fe1 C4A 37.2(2) . . ?
B1 Mo1 Mo2 164.90(4) . . ?
B1 Mo1 P2 136.73(5) . . ?
B1 Mo1 P3 136.28(5) . . ?
Fe1 Mo1 B1 130.11(4) . . ?
Fe1 Mo1 Mo2 64.952(9) . . ?
Fe1 Mo1 P1 98.843(15) . . ?
Fe1 Mo1 P2 49.455(15) . . ?
Fe1 Mo1 P3 50.686(14) . . ?
N1 Mo1 B1 34.35(6) . . ?
N1 Mo1 Fe1 121.79(4) . . ?
N1 Mo1 Mo2 144.12(4) . . ?
N1 Mo1 P1 138.60(4) . . ?
N1 Mo1 P2 164.27(4) . . ?
N1 Mo1 P3 103.02(4) . . ?
N1 Mo1 P4 86.55(4) . . ?
N2 Mo1 B1 34.16(6) . . ?
N2 Mo1 Fe1 121.64(4) . . ?
N2 Mo1 Mo2 142.23(4) . . ?
N2 Mo1 N1 68.50(6) . . ?
N2 Mo1 P1 84.38(4) . . ?
N2 Mo1 P2 103.82(4) . . ?
N2 Mo1 P3 164.46(4) . . ?
N2 Mo1 P4 138.54(4) . . ?
P1 Mo1 B1 112.79(5) . . ?
P1 Mo1 Mo2 58.240(12) . . ?
P1 Mo1 P2 49.925(17) . . ?
P1 Mo1 P3 109.352(16) . . ?
P2 Mo1 Mo2 49.108(11) . . ?
P3 Mo1 Mo2 51.141(11) . . ?
P3 Mo1 P2 80.989(17) . . ?
P4 Mo1 B1 114.34(5) . . ?
P4 Mo1 Fe1 99.507(15) . . ?
P4 Mo1 Mo2 58.020(12) . . ?
P4 Mo1 P1 94.874(17) . . ?
P4 Mo1 P2 107.090(17) . . ?
P4 Mo1 P3 49.941(16) . . ?
C41 Mo2 Fe1 120.62(4) . . ?
C41 Mo2 Mo1 169.51(5) . . ?
C41 Mo2 P1 127.10(5) . . ?
C41 Mo2 P4 137.21(5) . . ?
Fe1 Mo2 Mo1 49.918(7) . . ?
N3 Mo2 C41 33.60(6) . . ?
N3 Mo2 Fe1 152.42(5) . . ?
N3 Mo2 Mo1 153.94(5) . . ?
N3 Mo2 P1 105.56(5) . . ?
N3 Mo2 P2 116.98(5) . . ?
N3 Mo2 P3 137.64(5) . . ?
N3 Mo2 P4 121.32(5) . . ?
N3 Mo2 P5 76.94(5) . . ?
P1 Mo2 Fe1 84.559(13) . . ?
P1 Mo2 Mo1 52.531(11) . . ?
P2 Mo2 C41 106.48(5) . . ?
P2 Mo2 Fe1 49.117(16) . . ?
P2 Mo2 Mo1 64.314(13) . . ?
P2 Mo2 P1 53.371(18) . . ?
P2 Mo2 P3 98.09(2) . . ?
P2 Mo2 P4 115.665(17) . . ?
P2 Mo2 P5 107.022(19) . . ?
P3 Mo2 C41 116.66(5) . . ?
P3 Mo2 Fe1 49.150(15) . . ?
P3 Mo2 Mo1 62.082(12) . . ?
P3 Mo2 P1 114.581(16) . . ?
P3 Mo2 P4 51.862(16) . . ?
P4 Mo2 Fe1 84.332(13) . . ?
P4 Mo2 Mo1 51.395(11) . . ?
P4 Mo2 P1 86.172(15) . . ?
P5 Mo2 C41 110.53(5) . . ?
P5 Mo2 Fe1 127.510(14) . . ?
P5 Mo2 Mo1 78.027(12) . . ?
P5 Mo2 P1 53.959(15) . . ?
P5 Mo2 P3 116.317(17) . . ?
P5 Mo2 P4 64.509(15) . . ?
B1 N1 Mo1 91.69(11) . . ?
C11 N1 B1 132.23(16) . . ?
C11 N1 Mo1 130.77(11) . . ?
B1 N2 Mo1 92.07(11) . . ?
C29 N2 B1 129.89(16) . . ?
C29 N2 Mo1 133.67(12) . . ?
B2 N3 Mo2 131.01(13) . . ?
C41 N3 B2 134.32(16) . . ?
C41 N3 Mo2 94.61(11) . . ?
B2 N4 P5 117.96(13) . . ?
C56 N4 B2 126.25(15) . . ?
C56 N4 P5 115.66(12) . . ?
Mo1 P1 Mo2 69.229(13) . . ?
P2 P1 Mo1 73.92(2) . . ?
P2 P1 Mo2 57.707(19) . . ?
P2 P1 P5 116.24(3) . . ?
P5 P1 Mo1 90.26(2) . . ?
P5 P1 Mo2 58.899(16) . . ?
Fe1 P2 Mo1 55.899(14) . . ?
Fe1 P2 Mo2 77.29(2) . . ?
Fe1 P2 P1 111.38(3) . . ?
Mo2 P2 Mo1 66.578(13) . . ?
P1 P2 Mo1 56.152(17) . . ?
P1 P2 Mo2 68.922(19) . . ?
Fe1 P3 Mo1 56.785(14) . . ?
Fe1 P3 Mo2 75.581(19) . . ?
Mo2 P3 Mo1 66.778(13) . . ?
P4 P3 Fe1 111.36(3) . . ?
P4 P3 Mo1 55.969(16) . . ?
P4 P3 Mo2 67.576(19) . . ?
Mo1 P4 Mo2 70.585(13) . . ?
Mo1 P4 P5 82.864(17) . . ?
Mo2 P4 P5 54.918(14) . . ?
P3 P4 Mo1 74.09(2) . . ?
P3 P4 Mo2 60.563(19) . . ?
P3 P4 P5 115.43(3) . . ?
Mo2 P5 P4 60.573(15) . . ?
N4 P5 Mo2 102.88(5) . . ?
N4 P5 P1 116.24(6) . . ?
N4 P5 P4 141.04(6) . . ?
P1 P5 Mo2 67.142(18) . . ?
P1 P5 P4 90.81(2) . . ?
C2 C1 Fe1 70.0(4) . . ?
C2 C1 C6 124.4(5) . . ?
C5 C1 Fe1 66.8(3) . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 C6 127.3(5) . . ?
C6 C1 Fe1 134.3(4) . . ?
C1 C2 Fe1 72.5(4) . . ?
C1 C2 C7 124.7(6) . . ?
C3 C2 Fe1 66.7(4) . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 C7 126.4(5) . . ?
C7 C2 Fe1 132.0(6) . . ?
C2 C3 Fe1 75.4(4) . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 C8 127.1(6) . . ?
C4 C3 Fe1 68.0(4) . . ?
C4 C3 C8 124.7(6) . . ?
C8 C3 Fe1 127.0(7) . . ?
C3 C4 Fe1 71.4(4) . . ?
C3 C4 C9 123.9(5) . . ?
C5 C4 Fe1 73.1(3) . . ?
C5 C4 C3 108.1(5) . . ?
C5 C4 C9 127.1(5) . . ?
C9 C4 Fe1 129.3(4) . . ?
C1 C5 Fe1 75.3(3) . . ?
C1 C5 C4 107.6(4) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 Fe1 67.1(3) . . ?
C4 C5 C10 125.7(5) . . ?
C10 C5 Fe1 128.5(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2A C1A Fe1 72.6(4) . . ?
C2A C1A C6A 125.2(6) . . ?
C5A C1A Fe1 73.4(4) . . ?
C5A C1A C2A 107.3(5) . . ?
C5A C1A C6A 126.9(5) . . ?
C6A C1A Fe1 126.5(4) . . ?
C1A C2A Fe1 67.5(4) . . ?
C1A C2A C7A 124.3(7) . . ?
C3A C2A Fe1 76.4(5) . . ?
C3A C2A C1A 108.6(6) . . ?
C3A C2A C7A 126.8(6) . . ?
C7A C2A Fe1 127.4(6) . . ?
C2A C3A Fe1 66.6(5) . . ?
C2A C3A C4A 108.2(5) . . ?
C2A C3A C8A 126.8(7) . . ?
C4A C3A Fe1 72.8(4) . . ?
C4A C3A C8A 124.5(7) . . ?
C8A C3A Fe1 132.6(8) . . ?
C3A C4A Fe1 70.6(4) . . ?
C3A C4A C9A 123.5(6) . . ?
C5A C4A Fe1 65.9(4) . . ?
C5A C4A C3A 107.9(5) . . ?
C5A C4A C9A 128.1(5) . . ?
C9A C4A Fe1 135.5(5) . . ?
C1A C5A Fe1 67.2(3) . . ?
C1A C5A C10A 125.1(5) . . ?
C4A C5A Fe1 76.8(4) . . ?
C4A C5A C1A 108.0(5) . . ?
C4A C5A C10A 126.2(5) . . ?
C10A C5A Fe1 129.3(4) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.8 . . ?
C72 C71 H71B 109.8 . . ?
O1 C71 H71A 109.8 . . ?
O1 C71 H71B 109.8 . . ?
O1 C71 C72 109.2(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 110.0 . . ?
C74 C73 H73B 110.0 . . ?
O1 C73 H73A 110.0 . . ?
O1 C73 H73B 110.0 . . ?
O1 C73 C74 108.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 O1 C71 113.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C23 C24 C25 -176.5(2) . . . . ?
B1 C23 C28 C27 175.3(2) . . . . ?
B2 C50 C51 C52 179.42(19) . . . . ?
B2 C50 C55 C54 179.82(18) . . . . ?
B2 N4 P5 Mo2 -11.72(14) . . . . ?
B2 N4 P5 P1 -82.35(14) . . . . ?
B2 N4 P5 P4 47.04(18) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C20 C21 -66.4(3) . . . . ?
C11 C12 C20 C22 173.0(3) . . . . ?
C11 C16 C17 C18 -114.2(2) . . . . ?
C11 C16 C17 C19 122.6(2) . . . . ?
C12 C11 C16 C15 6.2(3) . . . . ?
C12 C11 C16 C17 -172.59(18) . . . . ?
C12 C11 N1 B1 127.1(2) . . . . ?
C12 C11 N1 Mo1 -86.2(2) . . . . ?
C12 C13 C14 C15 2.9(4) . . . . ?
C13 C12 C20 C21 110.2(2) . . . . ?
C13 C12 C20 C22 -10.4(4) . . . . ?
C13 C14 C15 C16 -2.9(4) . . . . ?
C14 C15 C16 C11 -1.7(3) . . . . ?
C14 C15 C16 C17 177.1(2) . . . . ?
C15 C16 C17 C18 67.0(2) . . . . ?
C15 C16 C17 C19 -56.2(2) . . . . ?
C16 C11 C12 C13 -6.1(3) . . . . ?
C16 C11 C12 C20 170.6(2) . . . . ?
C16 C11 N1 B1 -57.3(3) . . . . ?
C16 C11 N1 Mo1 89.3(2) . . . . ?
C20 C12 C13 C14 -175.1(2) . . . . ?
C23 B1 N1 C11 -28.0(3) . . . . ?
C23 B1 N1 Mo1 176.58(16) . . . . ?
C23 B1 N2 C29 24.9(3) . . . . ?
C23 B1 N2 Mo1 -176.55(16) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C29 C30 C35 C36 133.18(19) . . . . ?
C29 C30 C35 C37 -103.7(2) . . . . ?
C29 C34 C38 C39 -163.7(3) . . . . ?
C29 C34 C38 C40 73.3(3) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
C30 C29 C34 C38 179.5(2) . . . . ?
C30 C29 N2 B1 69.0(3) . . . . ?
C30 C29 N2 Mo1 -80.7(2) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C30 C35 C36 -49.1(2) . . . . ?
C31 C30 C35 C37 74.0(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C29 1.0(4) . . . . ?
C32 C33 C34 C38 179.6(2) . . . . ?
C33 C34 C38 C39 17.7(4) . . . . ?
C33 C34 C38 C40 -105.3(2) . . . . ?
C34 C29 C30 C31 2.0(3) . . . . ?
C34 C29 C30 C35 179.64(18) . . . . ?
C34 C29 N2 B1 -113.3(2) . . . . ?
C34 C29 N2 Mo1 97.0(2) . . . . ?
C35 C30 C31 C32 -178.9(2) . . . . ?
C41 C42 C43 C44 1.1(3) . . . . ?
C41 C42 C47 C48 159.89(19) . . . . ?
C41 C42 C47 C49 -75.5(3) . . . . ?
C41 C46 C62 C63 113.4(2) . . . . ?
C41 C46 C62 C64 -123.9(2) . . . . ?
C42 C41 C46 C45 0.5(3) . . . . ?
C42 C41 C46 C62 -176.13(19) . . . . ?
C42 C41 N3 B2 107.0(3) . . . . ?
C42 C41 N3 Mo2 -75.42(17) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C42 C47 C48 -26.0(3) . . . . ?
C43 C42 C47 C49 98.7(2) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C44 C45 C46 C62 176.6(2) . . . . ?
C45 C46 C62 C63 -63.1(3) . . . . ?
C45 C46 C62 C64 59.6(3) . . . . ?
C46 C41 C42 C43 -1.0(3) . . . . ?
C46 C41 C42 C47 173.33(19) . . . . ?
C46 C41 N3 B2 -74.8(3) . . . . ?
C46 C41 N3 Mo2 102.76(17) . . . . ?
C47 C42 C43 C44 -173.3(2) . . . . ?
C50 B2 N3 C41 -8.7(4) . . . . ?
C50 B2 N3 Mo2 174.53(14) . . . . ?
C50 B2 N4 C56 9.1(3) . . . . ?
C50 B2 N4 P5 -166.72(15) . . . . ?
C50 C51 C52 C53 0.8(3) . . . . ?
C51 C50 C55 C54 0.1(3) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C55 -0.7(3) . . . . ?
C53 C54 C55 C50 0.7(3) . . . . ?
C55 C50 C51 C52 -0.9(3) . . . . ?
C56 C57 C58 C59 0.7(3) . . . . ?
C56 C57 C68 C69 113.8(2) . . . . ?
C56 C57 C68 C70 -122.4(2) . . . . ?
C56 C61 C65 C66 -98.0(2) . . . . ?
C56 C61 C65 C67 138.1(2) . . . . ?
C56 N4 P5 Mo2 172.03(12) . . . . ?
C56 N4 P5 P1 101.40(13) . . . . ?
C56 N4 P5 P4 -129.22(12) . . . . ?
C57 C56 C61 C60 5.0(3) . . . . ?
C57 C56 C61 C65 -177.17(19) . . . . ?
C57 C56 N4 B2 -94.5(2) . . . . ?
C57 C56 N4 P5 81.41(19) . . . . ?
C57 C58 C59 C60 2.3(3) . . . . ?
C58 C57 C68 C69 -65.0(3) . . . . ?
C58 C57 C68 C70 58.9(3) . . . . ?
C58 C59 C60 C61 -1.7(3) . . . . ?
C59 C60 C61 C56 -1.9(3) . . . . ?
C59 C60 C61 C65 -179.7(2) . . . . ?
C60 C61 C65 C66 79.8(3) . . . . ?
C60 C61 C65 C67 -44.1(3) . . . . ?
C61 C56 C57 C58 -4.4(3) . . . . ?
C61 C56 C57 C68 176.79(18) . . . . ?
C61 C56 N4 B2 84.4(2) . . . . ?
C61 C56 N4 P5 -99.70(17) . . . . ?
C68 C57 C58 C59 179.5(2) . . . . ?
Fe1 C1 C2 C3 57.0(5) . . . . ?
Fe1 C1 C2 C7 -129.4(8) . . . . ?
Fe1 C1 C5 C4 -59.6(4) . . . . ?
Fe1 C1 C5 C10 127.4(6) . . . . ?
Fe1 C2 C3 C4 60.6(5) . . . . ?
Fe1 C2 C3 C8 -125.6(10) . . . . ?
Fe1 C3 C4 C5 64.3(4) . . . . ?
Fe1 C3 C4 C9 -125.4(6) . . . . ?
Fe1 C4 C5 C1 65.0(4) . . . . ?
Fe1 C4 C5 C10 -121.9(6) . . . . ?
Fe1 C1A C2A C3A 65.9(6) . . . . ?
Fe1 C1A C2A C7A -120.9(8) . . . . ?
Fe1 C1A C5A C4A -66.7(5) . . . . ?
Fe1 C1A C5A C10A 123.0(6) . . . . ?
Fe1 C2A C3A C4A 61.2(6) . . . . ?
Fe1 C2A C3A C8A -126.6(11) . . . . ?
Fe1 C3A C4A C5A 55.4(4) . . . . ?
Fe1 C3A C4A C9A -132.3(6) . . . . ?
Fe1 C4A C5A C1A 60.4(4) . . . . ?
Fe1 C4A C5A C10A -129.4(6) . . . . ?
Mo1 B1 N1 C11 155.4(2) . . . . ?
Mo1 B1 N2 C29 -158.5(2) . . . . ?
Mo2 C41 C42 C43 127.20(18) . . . . ?
Mo2 C41 C42 C47 -58.51(19) . . . . ?
Mo2 C41 C46 C45 -117.84(19) . . . . ?
Mo2 C41 C46 C62 65.5(2) . . . . ?
Mo2 C41 N3 B2 -177.6(3) . . . . ?
N1 B1 C23 C24 4.2(3) . . . . ?
N1 B1 C23 C28 -172.49(19) . . . . ?
N1 B1 N2 C29 -160.10(17) . . . . ?
N1 B1 N2 Mo1 -1.56(14) . . . . ?
N1 C11 C12 C13 169.59(19) . . . . ?
N1 C11 C12 C20 -13.7(3) . . . . ?
N1 C11 C16 C15 -169.44(17) . . . . ?
N1 C11 C16 C17 11.8(3) . . . . ?
N2 B1 C23 C24 178.31(19) . . . . ?
N2 B1 C23 C28 1.6(3) . . . . ?
N2 B1 N1 C11 156.94(17) . . . . ?
N2 B1 N1 Mo1 1.55(14) . . . . ?
N2 C29 C30 C31 179.70(18) . . . . ?
N2 C29 C30 C35 -2.6(3) . . . . ?
N2 C29 C34 C33 -179.65(19) . . . . ?
N2 C29 C34 C38 1.8(3) . . . . ?
N3 B2 C50 C51 -0.6(3) . . . . ?
N3 B2 C50 C55 179.73(19) . . . . ?
N3 B2 N4 C56 -174.33(17) . . . . ?
N3 B2 N4 P5 9.9(2) . . . . ?
N3 C41 C42 C43 177.20(18) . . . . ?
N3 C41 C42 C47 -8.5(3) . . . . ?
N3 C41 C46 C45 -177.63(18) . . . . ?
N3 C41 C46 C62 5.7(3) . . . . ?
N4 B2 C50 C51 175.55(19) . . . . ?
N4 B2 C50 C55 -4.2(3) . . . . ?
N4 B2 N3 C41 174.7(2) . . . . ?
N4 B2 N3 Mo2 -2.1(3) . . . . ?
N4 C56 C57 C58 174.43(17) . . . . ?
N4 C56 C57 C68 -4.4(3) . . . . ?
N4 C56 C61 C60 -173.88(17) . . . . ?
N4 C56 C61 C65 4.0(3) . . . . ?
C1 C2 C3 Fe1 -60.6(5) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C8 173.8(9) . . . . ?
C2 C1 C5 Fe1 57.9(4) . . . . ?
C2 C1 C5 C4 -1.7(6) . . . . ?
C2 C1 C5 C10 -174.7(6) . . . . ?
C2 C3 C4 Fe1 -65.4(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 C9 169.2(6) . . . . ?
C3 C4 C5 Fe1 -63.3(5) . . . . ?
C3 C4 C5 C1 1.7(7) . . . . ?
C3 C4 C5 C10 174.8(6) . . . . ?
C5 C1 C2 Fe1 -56.0(4) . . . . ?
C5 C1 C2 C3 1.0(7) . . . . ?
C5 C1 C2 C7 174.6(7) . . . . ?
C6 C1 C2 Fe1 130.7(5) . . . . ?
C6 C1 C2 C3 -172.3(6) . . . . ?
C6 C1 C2 C7 1.3(10) . . . . ?
C6 C1 C5 Fe1 -129.0(6) . . . . ?
C6 C1 C5 C4 171.4(6) . . . . ?
C6 C1 C5 C10 -1.6(9) . . . . ?
C7 C2 C3 Fe1 126.0(8) . . . . ?
C7 C2 C3 C4 -173.4(8) . . . . ?
C7 C2 C3 C8 0.4(14) . . . . ?
C8 C3 C4 Fe1 120.6(9) . . . . ?
C8 C3 C4 C5 -175.0(9) . . . . ?
C8 C3 C4 C9 -4.8(12) . . . . ?
C9 C4 C5 Fe1 126.9(6) . . . . ?
C9 C4 C5 C1 -168.1(6) . . . . ?
C9 C4 C5 C10 4.9(10) . . . . ?
C1A C2A C3A Fe1 -60.2(5) . . . . ?
C1A C2A C3A C4A 1.0(9) . . . . ?
C1A C2A C3A C8A 173.1(10) . . . . ?
C2A C1A C5A Fe1 65.1(5) . . . . ?
C2A C1A C5A C4A -1.5(7) . . . . ?
C2A C1A C5A C10A -171.9(6) . . . . ?
C2A C3A C4A Fe1 -57.4(6) . . . . ?
C2A C3A C4A C5A -2.0(8) . . . . ?
C2A C3A C4A C9A 170.3(7) . . . . ?
C3A C4A C5A Fe1 -58.3(5) . . . . ?
C3A C4A C5A C1A 2.2(7) . . . . ?
C3A C4A C5A C10A 172.4(6) . . . . ?
C5A C1A C2A Fe1 -65.6(4) . . . . ?
C5A C1A C2A C3A 0.3(8) . . . . ?
C5A C1A C2A C7A 173.5(8) . . . . ?
C6A C1A C2A Fe1 122.8(6) . . . . ?
C6A C1A C2A C3A -171.2(7) . . . . ?
C6A C1A C2A C7A 2.0(11) . . . . ?
C6A C1A C5A Fe1 -123.5(7) . . . . ?
C6A C1A C5A C4A 169.8(6) . . . . ?
C6A C1A C5A C10A -0.5(10) . . . . ?
C7A C2A C3A Fe1 126.8(9) . . . . ?
C7A C2A C3A C4A -171.9(8) . . . . ?
C7A C2A C3A C8A 0.2(16) . . . . ?
C8A C3A C4A Fe1 130.3(10) . . . . ?
C8A C3A C4A C5A -174.3(10) . . . . ?
C8A C3A C4A C9A -2.1(13) . . . . ?
C9A C4A C5A Fe1 130.0(7) . . . . ?
C9A C4A C5A C1A -169.6(6) . . . . ?
C9A C4A C5A C10A 0.6(11) . . . . ?
C72 C71 O1 C73 -179.6(3) . . . . ?
C74 C73 O1 C71 -176.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
