#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:52:36 +0300 (Sun, 05 May 2024) $
#$Revision: 291576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571035.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_1571035
loop_
_publ_author_name
'Almquist, C. Christopher'
'Rajeshkumar, Thayalan'
'Jayaweera, H. D. A. Chathumal'
'Removski, Nicole'
'Zhou, Wen'
'Gelfand, Benjamin S.'
'Maron, Laurent'
'Piers, Warren E.'
_publ_section_title
;
 Oxidation-induced ambiphilicity triggers N-N bond formation and
 dinitrogen release in octahedral terminal molybdenum(v) nitrido
 complexes.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              5152
_journal_page_last               5162
_journal_paper_doi               10.1039/d4sc00090k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H36 B2 Mo N10, C2 F6 N O4 S2'
_chemical_formula_sum            'C35 H36 B2 F6 Mo N11 O4 S2'
_chemical_formula_weight         970.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.171(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1157(15)
_cell_length_b                   25.2386(19)
_cell_length_c                   12.3932(10)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      2.99
_cell_volume                     4621.7(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.637
_diffrn_reflns_theta_min         2.991
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.799
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7691.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.041
_refine_diff_density_max         2.573
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0569
_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)+(0.1106P)²+0.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6436
_reflns_number_total             9019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00090k2.cif
_cod_data_source_block           cu_20230616ca715_0ma_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571025--1571037.cif.'
_cod_database_code               1571035
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C34 \\sim F1A-C34
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F3 \\sim S1-F1A \\sim S1-F2A \\sim S1-F3A
 with sigma of 0.04
 F2-C34 \\sim F2A-C34
 with sigma of 0.02
 F3-C34 \\sim F3A-C34
 with sigma of 0.02
 F6-C35 \\sim F6A-C35
 with sigma of 0.02
 S2-F4 \\sim S2-F5 \\sim S2-F6 \\sim S2-F4A \\sim S2-F5A \\sim S2-F6A
 with sigma of 0.04
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.04
 F5-C35 \\sim F5A-C35
 with sigma of 0.02
 F4-C35 \\sim F4A-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C34: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim C35: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21),
  C23(H23), C27(H27), C29(H29), C31(H31)
5.b Idealised Me refined as rotating group:
 N10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Mo1 Mo 0.40863(3) 0.40023(2) 0.20109(3) 0.02268(14) Uani 1 1 d . . . . .
N1 N 0.4923(3) 0.46071(14) 0.2944(3) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.4424(3) 0.35083(14) 0.3465(3) 0.0274(9) Uani 1 1 d . . . . .
N3 N 0.5282(3) 0.35210(14) 0.4096(3) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.5273(3) 0.36560(14) 0.1632(3) 0.0216(8) Uani 1 1 d . . . . .
N5 N 0.6029(3) 0.36366(14) 0.2445(3) 0.0254(9) Uani 1 1 d . . . . .
N6 N 0.3871(3) 0.45478(15) 0.0671(3) 0.0266(9) Uani 1 1 d . . . . .
N7 N 0.3672(3) 0.50613(14) 0.0889(3) 0.0261(9) Uani 1 1 d . . . . .
N8 N 0.2938(3) 0.43790(15) 0.2479(3) 0.0251(8) Uani 1 1 d . . . . .
N9 N 0.2906(3) 0.49236(15) 0.2524(3) 0.0267(9) Uani 1 1 d . . . . .
N10 N 0.3190(3) 0.33766(16) 0.1088(4) 0.0350(10) Uani 1 1 d . . . . .
H10A H 0.329426 0.334783 0.039386 0.042 Uiso 1 1 calc R U . . .
H10B H 0.260084 0.346570 0.105021 0.042 Uiso 1 1 calc R U . . .
H10C H 0.330945 0.306112 0.144491 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5715(4) 0.44576(18) 0.3653(3) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.6148(4) 0.48240(18) 0.4412(4) 0.0295(11) Uani 1 1 d . . . . .
H2 H 0.668730 0.472436 0.491466 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5816(4) 0.53301(18) 0.4458(4) 0.0291(11) Uani 1 1 d . . . . .
H3 H 0.611802 0.557641 0.499054 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5038(4) 0.54716(17) 0.3717(4) 0.0278(11) Uani 1 1 d . . . . .
H4 H 0.480617 0.582035 0.373839 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4585(4) 0.51140(17) 0.2937(3) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.3911(4) 0.32472(18) 0.4034(4) 0.0298(11) Uani 1 1 d . . . . .
H6 H 0.328590 0.317318 0.377725 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4418(4) 0.3097(2) 0.5061(4) 0.0342(12) Uani 1 1 d . . . . .
H7 H 0.421847 0.290834 0.562869 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5271(4) 0.32843(18) 0.5066(4) 0.0298(11) Uani 1 1 d . . . . .
H8 H 0.577761 0.325177 0.566367 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5465(4) 0.34401(18) 0.0729(4) 0.0286(11) Uani 1 1 d . . . . .
H9 H 0.505046 0.339999 0.004277 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6363(4) 0.3283(2) 0.0944(4) 0.0360(12) Uani 1 1 d . . . . .
H10 H 0.668290 0.312056 0.045016 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6690(4) 0.34156(19) 0.2039(4) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.729106 0.335799 0.243791 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3905(4) 0.4520(2) -0.0387(4) 0.0324(12) Uani 1 1 d . . . . .
H12 H 0.403143 0.420771 -0.075542 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3730(4) 0.5014(2) -0.0879(4) 0.0354(12) Uani 1 1 d . . . . .
H13 H 0.371493 0.510589 -0.162635 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3584(4) 0.5341(2) -0.0052(4) 0.0320(11) Uani 1 1 d . . . . .
H14 H 0.344251 0.570715 -0.013000 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2299(4) 0.4195(2) 0.2975(4) 0.0339(11) Uani 1 1 d . . . . .
H15 H 0.217459 0.382942 0.305477 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1846(4) 0.4602(2) 0.3354(5) 0.0403(13) Uani 1 1 d . . . . .
H16 H 0.136054 0.457675 0.373033 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2255(4) 0.5060(2) 0.3066(4) 0.0331(11) Uani 1 1 d . . . . .
H17 H 0.209971 0.541156 0.322481 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7058(3) 0.37208(19) 0.4360(4) 0.0274(10) Uani 1 1 d . . . . .
C19 C 0.7767(4) 0.4072(2) 0.4354(5) 0.0346(12) Uani 1 1 d . . . . .
H19 H 0.763945 0.439869 0.397110 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8665(4) 0.3963(2) 0.4892(5) 0.0383(13) Uani 1 1 d . . . . .
C21 C 0.8849(4) 0.3483(2) 0.5422(5) 0.0402(13) Uani 1 1 d . . . . .
H21 H 0.945268 0.340609 0.578952 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8181(4) 0.3111(2) 0.5436(4) 0.0355(12) Uani 1 1 d . . . . .
C23 C 0.7296(4) 0.32329(19) 0.4893(4) 0.0308(11) Uani 1 1 d . . . . .
H23 H 0.683649 0.297523 0.488316 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9401(5) 0.4359(3) 0.4880(8) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.972757 0.442706 0.563778 0.096 Uiso 1 1 calc R U . . .
H24B H 0.913471 0.468983 0.454646 0.096 Uiso 1 1 calc R U . . .
H24C H 0.982132 0.421846 0.444760 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8387(4) 0.2583(2) 0.6008(5) 0.0462(15) Uani 1 1 d . . . . .
H25A H 0.807402 0.255996 0.662362 0.069 Uiso 1 1 calc R U . . .
H25B H 0.904073 0.255111 0.629020 0.069 Uiso 1 1 calc R U . . .
H25C H 0.817898 0.229676 0.548249 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3348(4) 0.58791(18) 0.1971(4) 0.0293(11) Uani 1 1 d . . . . .
C27 C 0.3997(4) 0.62899(19) 0.2045(4) 0.0283(11) Uani 1 1 d . . . . .
H27 H 0.462056 0.620003 0.217232 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3746(4) 0.68239(18) 0.1937(4) 0.0301(11) Uani 1 1 d . . . . .
C29 C 0.2831(4) 0.69515(18) 0.1718(4) 0.0318(11) Uani 1 1 d . . . . .
H29 H 0.265351 0.731323 0.166441 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2184(4) 0.6567(2) 0.1580(4) 0.0368(12) Uani 1 1 d . . . . .
C31 C 0.2438(4) 0.6033(2) 0.1686(4) 0.0324(11) Uani 1 1 d . . . . .
H31 H 0.198117 0.576789 0.156084 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4458(4) 0.7249(2) 0.2033(4) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.505937 0.708875 0.225699 0.055 Uiso 1 1 calc R U . . .
H32B H 0.437008 0.750965 0.258704 0.055 Uiso 1 1 calc R U . . .
H32C H 0.440762 0.742477 0.131780 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1184(4) 0.6704(3) 0.1324(6) 0.0501(16) Uani 1 1 d . . . . .
H33A H 0.093268 0.664138 0.198012 0.075 Uiso 1 1 calc R U . . .
H33B H 0.086760 0.648073 0.071663 0.075 Uiso 1 1 calc R U . . .
H33C H 0.110558 0.707742 0.111002 0.075 Uiso 1 1 calc R U . . .
B1 B 0.6031(4) 0.3840(2) 0.3664(4) 0.0248(11) Uani 1 1 d . . . . .
B2 B 0.3629(4) 0.5258(2) 0.2085(4) 0.0283(12) Uani 1 1 d . . . . .
S1 S 0.70899(11) 0.68889(5) 0.21964(11) 0.0400(3) Uani 1 1 d D . . . .
S2 S 0.86304(11) 0.74865(6) 0.22335(14) 0.0481(4) Uani 1 1 d D . . . .
F1 F 0.7038(10) 0.6180(5) 0.3780(13) 0.090(3) Uani 0.494(17) 1 d D U P A 1
F1A F 0.6728(8) 0.6056(4) 0.3136(13) 0.090(3) Uani 0.506(17) 1 d D U P A 2
F2 F 0.8342(8) 0.6383(6) 0.3612(9) 0.065(3) Uani 0.494(17) 1 d D U P A 1
F2A F 0.8087(12) 0.6368(7) 0.3848(11) 0.096(4) Uani 0.506(17) 1 d D U P A 2
F3 F 0.7585(13) 0.5865(5) 0.2449(14) 0.083(4) Uani 0.494(17) 1 d D U P A 1
F3A F 0.7797(13) 0.5968(5) 0.2261(13) 0.085(4) Uani 0.506(17) 1 d D U P A 2
F4 F 0.9686(11) 0.7979(7) 0.1232(12) 0.119(4) Uani 0.63(3) 1 d D U P B 1
F4A F 0.931(2) 0.8138(7) 0.0982(18) 0.113(4) Uani 0.37(3) 1 d D U P B 2
F5 F 0.9139(11) 0.7272(6) 0.0396(13) 0.113(4) Uani 0.63(3) 1 d D U P B 1
F5A F 0.9358(19) 0.7306(9) 0.055(2) 0.115(5) Uani 0.37(3) 1 d D U P B 2
F6 F 0.8279(11) 0.7962(8) 0.0333(12) 0.123(4) Uani 0.63(3) 1 d D U P B 1
F6A F 0.8096(12) 0.7719(13) 0.0196(17) 0.117(5) Uani 0.37(3) 1 d D U P B 2
O1 O 0.6395(4) 0.66977(19) 0.1313(4) 0.0638(14) Uani 1 1 d . . . . .
O2 O 0.6821(3) 0.72346(17) 0.2979(3) 0.0483(11) Uani 1 1 d . . . . .
O3 O 0.8275(4) 0.79535(18) 0.2633(5) 0.0637(13) Uani 1 1 d . . . . .
O4 O 0.9412(4) 0.7247(3) 0.2863(5) 0.0842(19) Uani 1 1 d . . . . .
N11 N 0.7868(4) 0.7068(3) 0.1677(5) 0.0591(15) Uani 1 1 d . . . . .
C34 C 0.7503(6) 0.6292(3) 0.2967(7) 0.067(2) Uani 1 1 d D U . . .
C35 C 0.8926(7) 0.7673(5) 0.0963(10) 0.099(3) Uani 1 1 d D U . . .
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N2 87.29(14) . . ?
N1 Mo1 N8 87.59(15) . . ?
N1 Mo1 N10 178.01(16) . . ?
N2 Mo1 N8 95.25(16) . . ?
N2 Mo1 N10 91.71(15) . . ?
N4 Mo1 N1 88.99(15) . . ?
N4 Mo1 N2 83.43(15) . . ?
N4 Mo1 N8 176.40(14) . . ?
N4 Mo1 N10 92.60(16) . . ?
N6 Mo1 N1 86.35(14) . . ?
N6 Mo1 N2 173.51(15) . . ?
N6 Mo1 N4 95.19(15) . . ?
N6 Mo1 N8 85.76(16) . . ?
N6 Mo1 N10 94.68(15) . . ?
N8 Mo1 N10 90.79(16) . . ?
C1 N1 Mo1 118.7(3) . . ?
C5 N1 Mo1 118.6(3) . . ?
C5 N1 C1 122.0(4) . . ?
N3 N2 Mo1 119.5(3) . . ?
C6 N2 Mo1 131.9(4) . . ?
C6 N2 N3 107.3(4) . . ?
N2 N3 B1 118.8(3) . . ?
C8 N3 N2 108.2(4) . . ?
C8 N3 B1 132.6(4) . . ?
N5 N4 Mo1 117.9(3) . . ?
C9 N4 Mo1 134.0(3) . . ?
C9 N4 N5 108.1(4) . . ?
N4 N5 B1 121.7(4) . . ?
C11 N5 N4 108.4(4) . . ?
C11 N5 B1 129.9(4) . . ?
N7 N6 Mo1 117.5(3) . . ?
C12 N6 Mo1 135.0(3) . . ?
C12 N6 N7 107.6(4) . . ?
N6 N7 B2 122.5(4) . . ?
C14 N7 N6 108.0(4) . . ?
C14 N7 B2 129.3(4) . . ?
N9 N8 Mo1 119.2(3) . . ?
C15 N8 Mo1 132.1(3) . . ?
C15 N8 N9 107.1(4) . . ?
N8 N9 B2 119.4(4) . . ?
C17 N9 N8 108.1(4) . . ?
C17 N9 B2 132.2(4) . . ?
Mo1 N10 H10A 109.5 . . ?
Mo1 N10 H10B 109.5 . . ?
Mo1 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
N1 C1 C2 118.2(4) . . ?
N1 C1 B1 118.7(4) . . ?
C2 C1 B1 122.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 118.0(4) . . ?
N1 C5 B2 119.1(4) . . ?
C4 C5 B2 122.7(4) . . ?
N2 C6 H6 124.7 . . ?
N2 C6 C7 110.5(5) . . ?
C7 C6 H6 124.7 . . ?
C6 C7 H7 127.9 . . ?
C8 C7 C6 104.2(5) . . ?
C8 C7 H7 127.9 . . ?
N3 C8 C7 109.7(5) . . ?
N3 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
N4 C9 H9 125.2 . . ?
N4 C9 C10 109.5(4) . . ?
C10 C9 H9 125.2 . . ?
C9 C10 H10 127.7 . . ?
C11 C10 C9 104.6(5) . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 109.3(5) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N6 C12 H12 125.0 . . ?
N6 C12 C13 110.1(5) . . ?
C13 C12 H12 125.0 . . ?
C12 C13 H13 127.5 . . ?
C14 C13 C12 104.9(4) . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 109.4(4) . . ?
N7 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
N8 C15 H15 124.5 . . ?
N8 C15 C16 111.1(5) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.7 . . ?
C15 C16 C17 104.6(5) . . ?
C17 C16 H16 127.7 . . ?
N9 C17 C16 109.1(5) . . ?
N9 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
C19 C18 C23 116.0(5) . . ?
C19 C18 B1 121.7(4) . . ?
C23 C18 B1 121.9(4) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C24 120.6(5) . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 C24 121.0(6) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.2(5) . . ?
C21 C22 C25 121.7(5) . . ?
C23 C22 C25 120.1(5) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.8(5) . . ?
C22 C23 H23 118.6 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B2 122.5(5) . . ?
C31 C26 C27 116.3(4) . . ?
C31 C26 B2 120.9(5) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C32 120.3(5) . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 C32 121.0(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 C33 121.5(5) . . ?
C31 C30 C33 118.6(5) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.7(5) . . ?
C30 C31 H31 119.2 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 B1 N5 107.5(4) . . ?
N3 B1 C1 105.2(4) . . ?
N3 B1 C18 113.4(4) . . ?
N5 B1 C1 110.9(4) . . ?
N5 B1 C18 104.6(4) . . ?
C1 B1 C18 115.0(4) . . ?
N7 B2 C5 109.2(4) . . ?
N7 B2 C26 106.5(4) . . ?
N9 B2 N7 109.1(4) . . ?
N9 B2 C5 104.0(4) . . ?
N9 B2 C26 111.2(4) . . ?
C26 B2 C5 116.7(4) . . ?
O1 S1 N11 106.5(3) . . ?
O1 S1 C34 103.7(3) . . ?
O2 S1 O1 117.3(3) . . ?
O2 S1 N11 117.5(3) . . ?
O2 S1 C34 105.3(3) . . ?
N11 S1 C34 104.9(4) . . ?
O3 S2 N11 113.8(3) . . ?
O3 S2 C35 105.7(5) . . ?
O4 S2 O3 119.8(4) . . ?
O4 S2 N11 113.4(4) . . ?
O4 S2 C35 105.3(5) . . ?
N11 S2 C35 94.8(5) . . ?
S1 N11 S2 124.1(4) . . ?
F1 C34 S1 112.5(7) . . ?
F1A C34 S1 103.3(7) . . ?
F2 C34 S1 109.9(8) . . ?
F2 C34 F1 99.2(9) . . ?
F2A C34 S1 115.2(10) . . ?
F2A C34 F1A 113.5(11) . . ?
F2A C34 F3A 112.9(13) . . ?
F3 C34 S1 119.6(10) . . ?
F3 C34 F1 108.4(10) . . ?
F3 C34 F2 105.0(12) . . ?
F3A C34 S1 106.6(9) . . ?
F3A C34 F1A 104.4(10) . . ?
F4 C35 S2 106.7(10) . . ?
F4A C35 S2 114.4(13) . . ?
F4A C35 F6A 105.4(13) . . ?
F5 C35 S2 113.9(11) . . ?
F5 C35 F4 106.1(11) . . ?
F5 C35 F6 109.9(13) . . ?
F5A C35 S2 113.6(15) . . ?
F5A C35 F4A 112.9(16) . . ?
F5A C35 F6A 104.0(17) . . ?
F6 C35 S2 111.8(9) . . ?
F6 C35 F4 108.0(11) . . ?
F6A C35 S2 105.3(11) . . ?
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
Mo1 N1 2.157(4) . ?
Mo1 N2 2.162(4) . ?
Mo1 N4 2.135(4) . ?
Mo1 N6 2.129(4) . ?
Mo1 N8 2.162(4) . ?
Mo1 N10 2.232(4) . ?
N1 C1 1.379(6) . ?
N1 C5 1.377(6) . ?
N2 N3 1.367(6) . ?
N2 C6 1.328(7) . ?
N3 C8 1.346(6) . ?
N3 B1 1.572(7) . ?
N4 N5 1.356(5) . ?
N4 C9 1.331(6) . ?
N5 C11 1.332(7) . ?
N5 B1 1.594(6) . ?
N6 N7 1.371(5) . ?
N6 C12 1.325(6) . ?
N7 C14 1.345(6) . ?
N7 B2 1.577(6) . ?
N8 N9 1.377(5) . ?
N8 C15 1.333(7) . ?
N9 C17 1.347(7) . ?
N9 B2 1.567(7) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
C1 C2 1.382(6) . ?
C1 B1 1.630(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(6) . ?
C5 B2 1.641(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.373(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(7) . ?
C18 C23 1.408(7) . ?
C18 B1 1.637(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(8) . ?
C20 C21 1.378(8) . ?
C20 C24 1.497(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(8) . ?
C22 C23 1.398(7) . ?
C22 C25 1.511(7) . ?
C23 H23 0.9500 . ?
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 C27 1.416(7) . ?
C26 C31 1.402(8) . ?
C26 B2 1.622(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(6) . ?
C28 C29 1.390(8) . ?
C28 C32 1.506(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(8) . ?
C30 C31 1.401(7) . ?
C30 C33 1.517(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 O1 1.432(5) . ?
S1 O2 1.426(4) . ?
S1 N11 1.524(6) . ?
S1 C34 1.823(8) . ?
S2 O3 1.427(5) . ?
S2 O4 1.408(5) . ?
S2 N11 1.607(6) . ?
S2 C35 1.787(10) . ?
F1 C34 1.373(13) . ?
F1A C34 1.368(13) . ?
F2 C34 1.369(12) . ?
F2A C34 1.266(12) . ?
F3 C34 1.272(12) . ?
F3A C34 1.339(13) . ?
F4 C35 1.366(15) . ?
F4A C35 1.308(17) . ?
F5 C35 1.310(15) . ?
F5A C35 1.300(18) . ?
F6 C35 1.333(13) . ?
F6A C35 1.410(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C1 C2 -166.6(4) . . . . ?
Mo1 N1 C1 B1 5.9(6) . . . . ?
Mo1 N1 C5 C4 166.4(4) . . . . ?
Mo1 N1 C5 B2 -8.8(6) . . . . ?
Mo1 N2 N3 C8 165.8(3) . . . . ?
Mo1 N2 N3 B1 -7.7(5) . . . . ?
Mo1 N2 C6 C7 -164.6(3) . . . . ?
Mo1 N4 N5 C11 -179.1(3) . . . . ?
Mo1 N4 N5 B1 2.8(5) . . . . ?
Mo1 N4 C9 C10 179.0(3) . . . . ?
Mo1 N6 N7 C14 178.5(3) . . . . ?
Mo1 N6 N7 B2 2.0(6) . . . . ?
Mo1 N6 C12 C13 -177.9(4) . . . . ?
Mo1 N8 N9 C17 -166.2(3) . . . . ?
Mo1 N8 N9 B2 8.2(5) . . . . ?
Mo1 N8 C15 C16 164.6(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
N1 C1 B1 N3 -64.9(5) . . . . ?
N1 C1 B1 N5 51.1(6) . . . . ?
N1 C1 B1 C18 169.6(4) . . . . ?
N1 C5 B2 N7 -49.6(6) . . . . ?
N1 C5 B2 N9 66.8(5) . . . . ?
N1 C5 B2 C26 -170.4(4) . . . . ?
N2 N3 C8 C7 2.4(5) . . . . ?
N2 N3 B1 N5 -52.7(5) . . . . ?
N2 N3 B1 C1 65.6(5) . . . . ?
N2 N3 B1 C18 -167.9(4) . . . . ?
N2 C6 C7 C8 -0.3(6) . . . . ?
N3 N2 C6 C7 1.7(5) . . . . ?
N4 N5 C11 C10 -0.5(5) . . . . ?
N4 N5 B1 N3 57.1(5) . . . . ?
N4 N5 B1 C1 -57.4(6) . . . . ?
N4 N5 B1 C18 178.0(4) . . . . ?
N4 C9 C10 C11 0.5(6) . . . . ?
N5 N4 C9 C10 -0.9(5) . . . . ?
N6 N7 C14 C13 -0.4(6) . . . . ?
N6 N7 B2 N9 -58.4(6) . . . . ?
N6 N7 B2 C5 54.6(6) . . . . ?
N6 N7 B2 C26 -178.5(4) . . . . ?
N6 C12 C13 C14 -0.3(7) . . . . ?
N7 N6 C12 C13 0.1(6) . . . . ?
N8 N9 C17 C16 -1.3(6) . . . . ?
N8 N9 B2 N7 50.7(5) . . . . ?
N8 N9 B2 C5 -65.7(5) . . . . ?
N8 N9 B2 C26 168.0(4) . . . . ?
N8 C15 C16 C17 -0.4(6) . . . . ?
N9 N8 C15 C16 -0.4(6) . . . . ?
C1 N1 C5 C4 -3.7(7) . . . . ?
C1 N1 C5 B2 -178.9(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C1 B1 N3 107.3(5) . . . . ?
C2 C1 B1 N5 -136.8(5) . . . . ?
C2 C1 B1 C18 -18.3(7) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 N1 1.7(7) . . . . ?
C3 C4 C5 B2 176.7(5) . . . . ?
C4 C5 B2 N7 135.5(5) . . . . ?
C4 C5 B2 N9 -108.2(5) . . . . ?
C4 C5 B2 C26 14.7(7) . . . . ?
C5 N1 C1 C2 3.5(7) . . . . ?
C5 N1 C1 B1 175.9(4) . . . . ?
C6 N2 N3 C8 -2.5(5) . . . . ?
C6 N2 N3 B1 -176.0(4) . . . . ?
C6 C7 C8 N3 -1.3(6) . . . . ?
C8 N3 B1 N5 135.7(5) . . . . ?
C8 N3 B1 C1 -106.0(5) . . . . ?
C8 N3 B1 C18 20.5(7) . . . . ?
C9 N4 N5 C11 0.9(5) . . . . ?
C9 N4 N5 B1 -177.3(4) . . . . ?
C9 C10 C11 N5 0.0(6) . . . . ?
C11 N5 B1 N3 -120.6(5) . . . . ?
C11 N5 B1 C1 124.9(5) . . . . ?
C11 N5 B1 C18 0.2(6) . . . . ?
C12 N6 N7 C14 0.2(6) . . . . ?
C12 N6 N7 B2 -176.4(5) . . . . ?
C12 C13 C14 N7 0.4(7) . . . . ?
C14 N7 B2 N9 125.8(5) . . . . ?
C14 N7 B2 C5 -121.1(6) . . . . ?
C14 N7 B2 C26 5.7(8) . . . . ?
C15 N8 N9 C17 1.1(5) . . . . ?
C15 N8 N9 B2 175.4(4) . . . . ?
C15 C16 C17 N9 1.1(6) . . . . ?
C17 N9 B2 N7 -136.5(5) . . . . ?
C17 N9 B2 C5 107.0(5) . . . . ?
C17 N9 B2 C26 -19.3(7) . . . . ?
C18 C19 C20 C21 1.6(9) . . . . ?
C18 C19 C20 C24 -178.8(6) . . . . ?
C19 C18 C23 C22 3.1(8) . . . . ?
C19 C18 B1 N3 -159.1(5) . . . . ?
C19 C18 B1 N5 84.0(5) . . . . ?
C19 C18 B1 C1 -38.0(7) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 -0.1(9) . . . . ?
C20 C21 C22 C25 179.4(6) . . . . ?
C21 C22 C23 C18 -1.6(8) . . . . ?
C23 C18 C19 C20 -3.1(8) . . . . ?
C23 C18 B1 N3 28.3(6) . . . . ?
C23 C18 B1 N5 -88.5(5) . . . . ?
C23 C18 B1 C1 149.5(5) . . . . ?
C24 C20 C21 C22 -179.5(6) . . . . ?
C25 C22 C23 C18 178.9(5) . . . . ?
C26 C27 C28 C29 -1.9(7) . . . . ?
C26 C27 C28 C32 179.4(4) . . . . ?
C27 C26 C31 C30 -5.7(7) . . . . ?
C27 C26 B2 N7 -88.1(5) . . . . ?
C27 C26 B2 N9 153.1(4) . . . . ?
C27 C26 B2 C5 34.1(7) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C28 C29 C30 C33 -179.1(5) . . . . ?
C29 C30 C31 C26 2.3(8) . . . . ?
C31 C26 C27 C28 5.5(7) . . . . ?
C31 C26 B2 N7 85.6(6) . . . . ?
C31 C26 B2 N9 -33.2(6) . . . . ?
C31 C26 B2 C5 -152.2(5) . . . . ?
C32 C28 C29 C30 176.9(5) . . . . ?
C33 C30 C31 C26 -177.0(5) . . . . ?
B1 N3 C8 C7 174.6(5) . . . . ?
B1 N5 C11 C10 177.4(4) . . . . ?
B1 C1 C2 C3 -173.4(5) . . . . ?
B1 C18 C19 C20 -176.1(5) . . . . ?
B1 C18 C23 C22 176.0(5) . . . . ?
B2 N7 C14 C13 175.9(5) . . . . ?
B2 N9 C17 C16 -174.7(5) . . . . ?
B2 C26 C27 C28 179.5(4) . . . . ?
B2 C26 C31 C30 -179.7(5) . . . . ?
O1 S1 N11 S2 157.7(4) . . . . ?
O1 S1 C34 F1 -89.6(10) . . . . ?
O1 S1 C34 F1A -50.8(9) . . . . ?
O1 S1 C34 F2 160.8(8) . . . . ?
O1 S1 C34 F2A -175.1(13) . . . . ?
O1 S1 C34 F3 39.3(13) . . . . ?
O1 S1 C34 F3A 58.9(10) . . . . ?
O2 S1 N11 S2 23.8(6) . . . . ?
O2 S1 C34 F1 34.1(10) . . . . ?
O2 S1 C34 F1A 72.9(8) . . . . ?
O2 S1 C34 F2 -75.4(9) . . . . ?
O2 S1 C34 F2A -51.3(13) . . . . ?
O2 S1 C34 F3 163.1(12) . . . . ?
O2 S1 C34 F3A -177.4(10) . . . . ?
O3 S2 N11 S1 -47.8(6) . . . . ?
O3 S2 C35 F4 73.0(12) . . . . ?
O3 S2 C35 F4A 41.0(18) . . . . ?
O3 S2 C35 F5 -170.3(11) . . . . ?
O3 S2 C35 F5A 172.6(17) . . . . ?
O3 S2 C35 F6 -45.0(15) . . . . ?
O3 S2 C35 F6A -74.2(16) . . . . ?
O4 S2 N11 S1 93.7(6) . . . . ?
O4 S2 C35 F4 -54.7(12) . . . . ?
O4 S2 C35 F4A -86.7(18) . . . . ?
O4 S2 C35 F5 62.0(12) . . . . ?
O4 S2 C35 F5A 44.9(18) . . . . ?
O4 S2 C35 F6 -172.7(14) . . . . ?
O4 S2 C35 F6A 158.1(16) . . . . ?
N11 S1 C34 F1 158.8(10) . . . . ?
N11 S1 C34 F1A -162.4(8) . . . . ?
N11 S1 C34 F2 49.2(9) . . . . ?
N11 S1 C34 F2A 73.4(13) . . . . ?
N11 S1 C34 F3 -72.3(13) . . . . ?
N11 S1 C34 F3A -52.7(10) . . . . ?
N11 S2 C35 F4 -170.6(12) . . . . ?
N11 S2 C35 F4A 157.4(18) . . . . ?
N11 S2 C35 F5 -53.9(12) . . . . ?
N11 S2 C35 F5A -71.0(18) . . . . ?
N11 S2 C35 F6 71.4(14) . . . . ?
N11 S2 C35 F6A 42.2(16) . . . . ?
C34 S1 N11 S2 -92.8(5) . . . . ?
C35 S2 N11 S1 -157.3(6) . . . . ?
