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#$Date: 2023-04-05 01:53:47 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712734.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_7712734
loop_
_publ_author_name
'Fischer, Paul J.'
'Roe, Charley B.'
'Stephenson, Jasmine N.'
'Dunscomb, Rachel J.'
'Carthy, Camille L.'
'Nataro, Chip'
'Young, Jr, Victor G'
_publ_section_title
;
 Exploring opportunities for tuning phenyltris(pyrazol-1-yl)borate
 donation by varying the extent of phenyl substituent fluorination.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00735a
_journal_year                    2023
_chemical_formula_moiety         'C23 H19 B F6 Mo N6 O2'
_chemical_formula_sum            'C23 H19 B F6 Mo N6 O2'
_chemical_formula_weight         632.19
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.215(2)
_cell_angle_beta                 108.4390(10)
_cell_angle_gamma                101.553(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6506(4)
_cell_length_b                   13.0055(8)
_cell_length_c                   13.0165(8)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.93
_cell_volume                     1255.28(13)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev 825)(Hueblsche, C. B., 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64683
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.216
_diffrn_reflns_theta_min         1.951
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.7210
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_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)+(0.0213P)²+0.8912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6396
_reflns_number_total             6785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00735a2.cif
_cod_data_source_block           22109z
_cod_original_cell_volume        1255.28(12)
_cod_database_code               7712734
_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_min   0.894
_shelx_estimated_absorpt_t_max   0.942
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
N1 N 0.81047(16) 0.42816(10) 0.57730(10) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.67437(15) 0.38060(10) 0.47027(10) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.8714(2) 0.53828(13) 0.59822(14) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.968088 0.591823 0.666327 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7755(2) 0.56465(14) 0.50773(15) 0.0315(4) Uani 1 1 d . . . . .
H2A H 0.791295 0.636896 0.502115 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6527(2) 0.46283(14) 0.42828(14) 0.0262(3) Uani 1 1 d . . . . .
H3A H 0.566500 0.451724 0.355567 0.031 Uiso 1 1 calc R U . . .
N3 N 0.86559(15) 0.21909(10) 0.50520(10) 0.0180(2) Uani 1 1 d . . . . .
N4 N 0.73524(15) 0.19632(10) 0.40082(10) 0.0186(2) Uani 1 1 d . . . . .
C4 C 0.96445(19) 0.15609(13) 0.48049(13) 0.0218(3) Uani 1 1 d . . . . .
H4A H 1.066002 0.156191 0.536959 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8977(2) 0.09084(14) 0.36103(14) 0.0265(3) Uani 1 1 d . . . . .
H5A H 0.942416 0.039092 0.320665 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7519(2) 0.11775(13) 0.31387(13) 0.0249(3) Uani 1 1 d . . . . .
H6A H 0.675658 0.086137 0.233307 0.030 Uiso 1 1 calc R U . . .
N5 N 0.59481(15) 0.22290(11) 0.58846(10) 0.0196(2) Uani 1 1 d . . . . .
N6 N 0.50341(15) 0.19653(10) 0.47159(10) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.5021(2) 0.14903(14) 0.61723(14) 0.0257(3) Uani 1 1 d . . . . .
H7A H 0.533743 0.148236 0.693776 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3540(2) 0.07384(14) 0.52065(15) 0.0277(3) Uani 1 1 d . . . . .
H8A H 0.267175 0.014127 0.518019 0.033 Uiso 1 1 calc R U . . .
C9 C 0.36094(19) 0.10505(13) 0.42996(14) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.279167 0.068476 0.350796 0.028 Uiso 1 1 calc R U . . .
B1 B 0.5882(2) 0.24992(14) 0.40257(13) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.45605(18) 0.22686(12) 0.27186(12) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.27897(18) 0.20604(12) 0.23924(12) 0.0202(3) Uani 1 1 d . . . . .
H11A H 0.231639 0.203962 0.295540 0.024 Uiso 1 1 calc R U . . .
C12 C 0.17005(18) 0.18822(12) 0.12588(12) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.23457(19) 0.19582(13) 0.04286(13) 0.0224(3) Uani 1 1 d . . . . .
H13A H 0.160081 0.182841 -0.034473 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4109(2) 0.22291(15) 0.07573(13) 0.0260(3) Uani 1 1 d . . . . .
C15 C 0.51947(19) 0.23731(14) 0.18729(13) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.639743 0.254683 0.206863 0.030 Uiso 1 1 calc R U . . .
C16 C -0.02071(19) 0.15599(14) 0.09325(13) 0.0243(3) Uani 1 1 d . . . . .
F1 F -0.08244(14) 0.05699(9) 0.10128(11) 0.0407(3) Uani 1 1 d . . . . .
F2 F -0.06312(14) 0.23069(9) 0.16588(11) 0.0426(3) Uani 1 1 d . . . . .
F3 F -0.10962(14) 0.14389(15) -0.01538(11) 0.0585(4) Uani 1 1 d . . . . .
C17 C 0.4806(5) 0.2433(4) -0.0106(3) 0.0359(6) Uani 0.534(9) 1 d D . P A 1
F4 F 0.4130(7) 0.3048(8) -0.0631(7) 0.106(2) Uani 0.534(9) 1 d D . P A 1
F5 F 0.6473(5) 0.2928(5) 0.0355(6) 0.0557(12) Uani 0.534(9) 1 d D . P A 1
F6 F 0.4492(11) 0.1459(4) -0.0939(5) 0.112(3) Uani 0.534(9) 1 d D . P A 1
C17' C 0.4882(6) 0.2202(4) -0.0157(3) 0.0359(6) Uani 0.466(9) 1 d D . P A 2
F4' F 0.5300(7) 0.1291(4) -0.0536(5) 0.0708(13) Uani 0.466(9) 1 d D . P A 2
F5' F 0.3818(4) 0.2263(7) -0.1091(3) 0.076(2) Uani 0.466(9) 1 d D . P A 2
F6' F 0.6281(7) 0.3070(4) 0.0266(7) 0.077(2) Uani 0.466(9) 1 d D . P A 2
Mo1 Mo 0.88346(2) 0.32145(2) 0.68024(2) 0.01607(4) Uani 1 1 d . . . . .
C18 C 0.94190(19) 0.20441(13) 0.73405(12) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.97762(17) 0.13286(10) 0.76297(10) 0.0327(3) Uani 1 1 d . . . . .
C19 C 1.1328(2) 0.37706(15) 0.72690(14) 0.0274(3) Uani 1 1 d . . . . .
O2 O 1.27950(16) 0.40520(15) 0.75413(13) 0.0465(4) Uani 1 1 d . . . . .
C20 C 0.8472(2) 0.43637(14) 0.83120(13) 0.0260(3) Uani 1 1 d . . . . .
C21 C 0.8376(2) 0.33469(15) 0.85099(14) 0.0300(3) Uani 1 1 d . . . . .
H21A H 0.723289 0.288926 0.840425 0.036 Uiso 1 1 calc R U . . .
H21B H 0.934542 0.337139 0.918284 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0127(2) 0.49295(14) 0.84350(13) 0.0288(3) Uani 1 1 d . . . . .
H22A H 1.111441 0.496853 0.910631 0.035 Uiso 1 1 calc R U . . .
H22B H 1.027264 0.563568 0.827951 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6976(3) 0.48094(18) 0.80238(17) 0.0409(4) Uani 1 1 d . . . . .
H23A H 0.713300 0.528585 0.758171 0.061 Uiso 1 1 calc R U . . .
H23B H 0.692057 0.526316 0.875307 0.061 Uiso 1 1 calc R U . . .
H23C H 0.590310 0.416873 0.754946 0.061 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 N2 106.20(12) . . ?
C1 N1 Mo1 133.44(10) . . ?
N2 N1 Mo1 120.34(9) . . ?
C3 N2 N1 109.01(12) . . ?
C3 N2 B1 127.34(12) . . ?
N1 N2 B1 122.63(11) . . ?
N1 C1 C2 111.34(14) . . ?
N1 C1 H1A 124.3 . . ?
C2 C1 H1A 124.3 . . ?
C3 C2 C1 104.42(14) . . ?
C3 C2 H2A 127.8 . . ?
C1 C2 H2A 127.8 . . ?
N2 C3 C2 109.01(14) . . ?
N2 C3 H3A 125.5 . . ?
C2 C3 H3A 125.5 . . ?
C4 N3 N4 106.59(11) . . ?
C4 N3 Mo1 127.68(10) . . ?
N4 N3 Mo1 125.21(9) . . ?
C6 N4 N3 109.11(12) . . ?
C6 N4 B1 131.94(12) . . ?
N3 N4 B1 118.47(11) . . ?
N3 C4 C5 110.60(13) . . ?
N3 C4 H4A 124.7 . . ?
C5 C4 H4A 124.7 . . ?
C6 C5 C4 104.73(13) . . ?
C6 C5 H5A 127.6 . . ?
C4 C5 H5A 127.6 . . ?
N4 C6 C5 108.94(13) . . ?
N4 C6 H6A 125.5 . . ?
C5 C6 H6A 125.5 . . ?
C7 N5 N6 105.78(12) . . ?
C7 N5 Mo1 128.14(10) . . ?
N6 N5 Mo1 121.93(8) . . ?
C9 N6 N5 109.32(12) . . ?
C9 N6 B1 129.10(12) . . ?
N5 N6 B1 119.85(11) . . ?
N5 C7 C8 111.28(14) . . ?
N5 C7 H7A 124.4 . . ?
C8 C7 H7A 124.4 . . ?
C9 C8 C7 104.61(13) . . ?
C9 C8 H8A 127.7 . . ?
C7 C8 H8A 127.7 . . ?
N6 C9 C8 108.95(14) . . ?
N6 C9 H9A 125.5 . . ?
C8 C9 H9A 125.5 . . ?
N6 B1 N2 110.91(11) . . ?
N6 B1 N4 103.77(11) . . ?
N2 B1 N4 107.68(11) . . ?
N6 B1 C10 114.07(11) . . ?
N2 B1 C10 107.93(11) . . ?
N4 B1 C10 112.32(11) . . ?
C11 C10 C15 116.28(13) . . ?
C11 C10 B1 123.47(13) . . ?
C15 C10 B1 120.01(13) . . ?
C12 C11 C10 121.56(13) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 121.12(13) . . ?
C13 C12 C16 119.90(13) . . ?
C11 C12 C16 118.94(13) . . ?
C12 C13 C14 118.06(13) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
C13 C14 C15 121.07(14) . . ?
C13 C14 C17 117.38(18) . . ?
C15 C14 C17 121.44(18) . . ?
C13 C14 C17' 120.38(18) . . ?
C15 C14 C17' 117.93(18) . . ?
C14 C15 C10 121.74(14) . . ?
C14 C15 H15A 119.1 . . ?
C10 C15 H15A 119.1 . . ?
F3 C16 F2 108.22(14) . . ?
F3 C16 F1 106.30(14) . . ?
F2 C16 F1 104.37(13) . . ?
F3 C16 C12 113.23(13) . . ?
F2 C16 C12 112.55(13) . . ?
F1 C16 C12 111.60(12) . . ?
F4 C17 F5 106.4(2) . . ?
F4 C17 F6 106.2(2) . . ?
F5 C17 F6 106.2(2) . . ?
F4 C17 C14 114.4(3) . . ?
F5 C17 C14 113.4(4) . . ?
F6 C17 C14 109.7(3) . . ?
F6' C17' F5' 106.5(2) . . ?
F6' C17' F4' 106.4(2) . . ?
F5' C17' F4' 106.0(2) . . ?
F6' C17' C14 110.9(5) . . ?
F5' C17' C14 111.6(3) . . ?
F4' C17' C14 115.0(4) . . ?
C18 Mo1 C19 81.72(7) . . ?
C18 Mo1 N3 88.82(5) . . ?
C19 Mo1 N3 86.97(6) . . ?
C18 Mo1 C20 102.90(6) . . ?
C19 Mo1 C20 102.79(7) . . ?
N3 Mo1 C20 165.61(5) . . ?
C18 Mo1 N1 166.41(5) . . ?
C19 Mo1 N1 97.95(6) . . ?
N3 Mo1 N1 77.60(4) . . ?
C20 Mo1 N1 90.45(5) . . ?
C18 Mo1 N5 93.97(5) . . ?
C19 Mo1 N5 165.96(6) . . ?
N3 Mo1 N5 79.56(4) . . ?
C20 Mo1 N5 91.19(5) . . ?
N1 Mo1 N5 83.10(4) . . ?
C18 Mo1 C22 106.93(6) . . ?
C19 Mo1 C22 68.54(7) . . ?
N3 Mo1 C22 147.92(5) . . ?
C20 Mo1 C22 35.76(6) . . ?
N1 Mo1 C22 85.36(5) . . ?
N5 Mo1 C22 125.44(5) . . ?
C18 Mo1 C21 68.71(6) . . ?
C19 Mo1 C21 107.07(6) . . ?
N3 Mo1 C21 150.76(5) . . ?
C20 Mo1 C21 35.78(6) . . ?
N1 Mo1 C21 123.81(6) . . ?
N5 Mo1 C21 83.47(5) . . ?
C22 Mo1 C21 60.27(6) . . ?
O1 C18 Mo1 177.81(13) . . ?
O2 C19 Mo1 177.08(16) . . ?
C22 C20 C21 112.70(15) . . ?
C22 C20 C23 123.53(16) . . ?
C21 C20 C23 123.77(17) . . ?
C22 C20 Mo1 75.52(9) . . ?
C21 C20 Mo1 75.94(9) . . ?
C23 C20 Mo1 117.36(11) . . ?
C20 C21 Mo1 68.28(8) . . ?
C20 C21 H21A 116.8 . . ?
Mo1 C21 H21A 116.8 . . ?
C20 C21 H21B 116.8 . . ?
Mo1 C21 H21B 116.8 . . ?
H21A C21 H21B 113.9 . . ?
C20 C22 Mo1 68.72(8) . . ?
C20 C22 H22A 116.8 . . ?
Mo1 C22 H22A 116.8 . . ?
C20 C22 H22B 116.8 . . ?
Mo1 C22 H22B 116.8 . . ?
H22A C22 H22B 113.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
N1 C1 1.334(2) . ?
N1 N2 1.3675(16) . ?
N1 Mo1 2.2443(12) . ?
N2 C3 1.3561(19) . ?
N2 B1 1.553(2) . ?
C1 C2 1.389(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.372(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.3435(18) . ?
N3 N4 1.3653(16) . ?
N3 Mo1 2.2105(12) . ?
N4 C6 1.3504(18) . ?
N4 B1 1.571(2) . ?
C4 C5 1.388(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.3418(19) . ?
N5 N6 1.3707(16) . ?
N5 Mo1 2.2869(12) . ?
N6 C9 1.3552(18) . ?
N6 B1 1.5520(19) . ?
C7 C8 1.389(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.371(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.619(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.404(2) . ?
C11 C12 1.3962(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(2) . ?
C12 C16 1.501(2) . ?
C13 C14 1.385(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C17 1.495(5) . ?
C14 C17' 1.533(5) . ?
C15 H15A 0.9500 . ?
C16 F3 1.3219(18) . ?
C16 F2 1.3382(19) . ?
C16 F1 1.3391(19) . ?
C17 F4 1.306(2) . ?
C17 F5 1.307(2) . ?
C17 F6 1.311(2) . ?
C17' F6' 1.306(2) . ?
C17' F5' 1.308(2) . ?
C17' F4' 1.311(2) . ?
Mo1 C18 1.9439(15) . ?
Mo1 C19 1.9576(16) . ?
Mo1 C20 2.2432(15) . ?
Mo1 C22 2.3309(15) . ?
Mo1 C21 2.3423(15) . ?
C18 O1 1.1627(19) . ?
C19 O2 1.150(2) . ?
C20 C22 1.407(2) . ?
C20 C21 1.412(2) . ?
C20 C23 1.508(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
C1 N1 N2 C3 -0.89(17) . . . . ?
Mo1 N1 N2 C3 177.73(10) . . . . ?
C1 N1 N2 B1 168.35(13) . . . . ?
Mo1 N1 N2 B1 -13.02(17) . . . . ?
N2 N1 C1 C2 1.21(19) . . . . ?
Mo1 N1 C1 C2 -177.16(12) . . . . ?
N1 C1 C2 C3 -1.0(2) . . . . ?
N1 N2 C3 C2 0.26(18) . . . . ?
B1 N2 C3 C2 -168.34(14) . . . . ?
C1 C2 C3 N2 0.5(2) . . . . ?
C4 N3 N4 C6 1.73(16) . . . . ?
Mo1 N3 N4 C6 -170.60(10) . . . . ?
C4 N3 N4 B1 174.76(12) . . . . ?
Mo1 N3 N4 B1 2.43(17) . . . . ?
N4 N3 C4 C5 -1.11(16) . . . . ?
Mo1 N3 C4 C5 170.96(10) . . . . ?
N3 C4 C5 C6 0.09(18) . . . . ?
N3 N4 C6 C5 -1.71(17) . . . . ?
B1 N4 C6 C5 -173.46(14) . . . . ?
C4 C5 C6 N4 0.99(18) . . . . ?
C7 N5 N6 C9 -2.30(16) . . . . ?
Mo1 N5 N6 C9 156.50(10) . . . . ?
C7 N5 N6 B1 -168.62(13) . . . . ?
Mo1 N5 N6 B1 -9.82(16) . . . . ?
N6 N5 C7 C8 1.14(18) . . . . ?
Mo1 N5 C7 C8 -155.89(11) . . . . ?
N5 C7 C8 C9 0.41(19) . . . . ?
N5 N6 C9 C8 2.64(17) . . . . ?
B1 N6 C9 C8 167.31(14) . . . . ?
C7 C8 C9 N6 -1.84(18) . . . . ?
C9 N6 B1 N2 147.98(14) . . . . ?
N5 N6 B1 N2 -48.74(16) . . . . ?
C9 N6 B1 N4 -96.66(16) . . . . ?
N5 N6 B1 N4 66.62(15) . . . . ?
C9 N6 B1 C10 25.9(2) . . . . ?
N5 N6 B1 C10 -170.86(12) . . . . ?
C3 N2 B1 N6 -128.83(15) . . . . ?
N1 N2 B1 N6 63.99(16) . . . . ?
C3 N2 B1 N4 118.26(15) . . . . ?
N1 N2 B1 N4 -48.92(16) . . . . ?
C3 N2 B1 C10 -3.20(19) . . . . ?
N1 N2 B1 C10 -170.38(12) . . . . ?
C6 N4 B1 N6 108.24(16) . . . . ?
N3 N4 B1 N6 -62.90(15) . . . . ?
C6 N4 B1 N2 -134.13(15) . . . . ?
N3 N4 B1 N2 54.74(15) . . . . ?
C6 N4 B1 C10 -15.4(2) . . . . ?
N3 N4 B1 C10 173.42(12) . . . . ?
N6 B1 C10 C11 25.9(2) . . . . ?
N2 B1 C10 C11 -97.84(16) . . . . ?
N4 B1 C10 C11 143.62(14) . . . . ?
N6 B1 C10 C15 -159.90(14) . . . . ?
N2 B1 C10 C15 76.36(17) . . . . ?
N4 B1 C10 C15 -42.18(19) . . . . ?
C15 C10 C11 C12 4.6(2) . . . . ?
B1 C10 C11 C12 179.04(13) . . . . ?
C10 C11 C12 C13 -3.1(2) . . . . ?
C10 C11 C12 C16 174.59(14) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C16 C12 C13 C14 -178.35(14) . . . . ?
C12 C13 C14 C15 2.7(2) . . . . ?
C12 C13 C14 C17 -173.5(2) . . . . ?
C12 C13 C14 C17' 173.5(3) . . . . ?
C13 C14 C15 C10 -1.0(3) . . . . ?
C17 C14 C15 C10 175.0(2) . . . . ?
C17' C14 C15 C10 -172.0(3) . . . . ?
C11 C10 C15 C14 -2.6(2) . . . . ?
B1 C10 C15 C14 -177.25(15) . . . . ?
C13 C12 C16 F3 -3.7(2) . . . . ?
C11 C12 C16 F3 178.64(15) . . . . ?
C13 C12 C16 F2 -126.79(15) . . . . ?
C11 C12 C16 F2 55.50(19) . . . . ?
C13 C12 C16 F1 116.24(16) . . . . ?
C11 C12 C16 F1 -61.47(18) . . . . ?
C13 C14 C17 F4 43.0(4) . . . . ?
C15 C14 C17 F4 -133.1(5) . . . . ?
C13 C14 C17 F5 165.4(4) . . . . ?
C15 C14 C17 F5 -10.8(5) . . . . ?
C13 C14 C17 F6 -76.1(4) . . . . ?
C15 C14 C17 F6 107.8(5) . . . . ?
C13 C14 C17' F6' 138.6(3) . . . . ?
C15 C14 C17' F6' -50.3(4) . . . . ?
C13 C14 C17' F5' 20.0(4) . . . . ?
C15 C14 C17' F5' -168.8(4) . . . . ?
C13 C14 C17' F4' -100.7(3) . . . . ?
C15 C14 C17' F4' 70.4(4) . . . . ?
C22 C20 C21 Mo1 -67.42(11) . . . . ?
C23 C20 C21 Mo1 113.74(15) . . . . ?
C21 C20 C22 Mo1 67.68(11) . . . . ?
C23 C20 C22 Mo1 -113.47(15) . . . . ?
