#------------------------------------------------------------------------------
#$Date: 2023-08-23 00:59:10 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132041
loop_
_publ_author_name
'Lee, Meng-Wei'
'Balazs, Gabor'
'Reichl, Stephan'
'Zimmermann, Lisa'
'Scheer, Manfred'
'Tsai, Yi-Chou'
_publ_section_title
;
 Cyclo-E5-bridged Trinuclear Triple-decker Complexes (E = P, As)
 Containing a Triply-bonded Mo2 Unit and Their Isomerisation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03282E
_journal_year                    2023
_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_name_systematic
Cp*Fe(μ3,η5:2:2-P5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.203(2)
_cell_angle_beta                 90.567(2)
_cell_angle_gamma                117.810(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7702(3)
_cell_length_b                   13.1154(3)
_cell_length_c                   24.2746(4)
_cell_measurement_reflns_used    15950
_cell_measurement_temperature    89.9(4)
_cell_measurement_theta_max      74.1630
_cell_measurement_theta_min      3.9150
_cell_volume                     3595.75(15)
_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)'
_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_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_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, n-hexane'
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.092
_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_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0349
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11415
_reflns_number_total             13807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03282e2.cif
_cod_data_source_block           abs_gaus_error
_cod_original_cell_volume        3595.75(14)
_cod_database_code               7132041
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         (C20H30FeP5Mo2N2B2C20H30CH2Cl2)3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.798
_shelx_estimated_absorpt_t_min   0.210
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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
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_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_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) . . . . ?
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
