#------------------------------------------------------------------------------
#$Date: 2023-04-05 01:53:47 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712730.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_7712730
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         'C20 H12 B F6 Mo N6 O3, C8 H20 N'
_chemical_formula_sum            'C28 H32 B F6 Mo N7 O3'
_chemical_formula_weight         735.35
_chemical_name_common            22112z
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 96.793(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0815(6)
_cell_length_b                   15.9381(10)
_cell_length_c                   21.3866(14)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.56
_cell_volume                     3073.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.542
_diffrn_reflns_theta_min         1.918
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN/Et2O'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6342
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0429
_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)+(0.0311P)²+0.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6630
_reflns_number_total             9326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00735a2.cif
_cod_data_source_block           22112z
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712730
_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   0.942
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.6683(2) 0.20172(11) 0.67508(8) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.6263(2) 0.24822(11) 0.62187(8) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.6728(2) 0.25478(14) 0.72357(11) 0.0211(5) Uani 1 1 d . . . . .
H1A H 0.698116 0.239218 0.766371 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6356(3) 0.33601(14) 0.70322(11) 0.0235(5) Uani 1 1 d . . . . .
H2A H 0.631392 0.385081 0.728159 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6065(3) 0.32891(14) 0.63873(11) 0.0213(5) Uani 1 1 d . . . . .
H3A H 0.577082 0.373570 0.610566 0.026 Uiso 1 1 calc R U . . .
N3 N 0.8353(2) 0.11823(11) 0.58707(9) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.7653(2) 0.17258(11) 0.54309(9) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.9575(3) 0.09254(14) 0.56381(12) 0.0226(5) Uani 1 1 d . . . . .
H4A H 1.028158 0.055077 0.584826 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9685(3) 0.12740(14) 0.50495(12) 0.0249(5) Uani 1 1 d . . . . .
H5A H 1.044625 0.119138 0.478689 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8438(3) 0.17659(14) 0.49351(11) 0.0228(5) Uani 1 1 d . . . . .
H6A H 0.817175 0.208483 0.456374 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5237(2) 0.07332(11) 0.59527(9) 0.0179(4) Uani 1 1 d . . . . .
N6 N 0.5016(2) 0.13487(11) 0.55049(9) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.4221(3) 0.01433(14) 0.57897(11) 0.0226(5) Uani 1 1 d . . . . .
H7A H 0.411031 -0.035621 0.602189 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3345(3) 0.03569(15) 0.52347(12) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.254277 0.004823 0.502157 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3897(3) 0.11105(14) 0.50642(11) 0.0217(5) Uani 1 1 d . . . . .
H9A H 0.355161 0.141820 0.469542 0.026 Uiso 1 1 calc R U . . .
B1 B 0.6113(3) 0.21005(16) 0.55439(12) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.5568(3) 0.28518(14) 0.50583(10) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.4063(3) 0.30210(14) 0.48858(10) 0.0205(5) Uani 1 1 d . . . . .
H11A H 0.334152 0.268241 0.505231 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3594(3) 0.36743(14) 0.44755(11) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.4611(3) 0.41967(14) 0.42395(11) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.429222 0.463096 0.395044 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6111(3) 0.40725(14) 0.44346(11) 0.0225(5) Uani 1 1 d . . . . .
C15 C 0.6574(3) 0.34101(14) 0.48404(11) 0.0215(5) Uani 1 1 d . . . . .
H15A H 0.760286 0.333882 0.497123 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1971(3) 0.37850(16) 0.42627(12) 0.0304(6) Uani 1 1 d . . . . .
F1 F 0.11198(17) 0.35353(11) 0.46953(8) 0.0445(4) Uani 1 1 d . . . . .
F2 F 0.15476(19) 0.33341(12) 0.37440(8) 0.0556(5) Uani 1 1 d . . . . .
F3 F 0.16141(18) 0.45768(10) 0.41205(8) 0.0433(4) Uani 1 1 d . . . . .
C17 C 0.7246(3) 0.46144(15) 0.41859(12) 0.0286(6) Uani 1 1 d . . . . .
F4 F 0.67140(19) 0.53687(10) 0.40064(9) 0.0546(5) Uani 1 1 d . . . . .
F5 F 0.84277(18) 0.47464(10) 0.46095(8) 0.0437(4) Uani 1 1 d . . . . .
F6 F 0.77703(19) 0.42783(11) 0.36849(8) 0.0472(4) Uani 1 1 d . . . . .
Mo1 Mo 0.72228(2) 0.06499(2) 0.66868(2) 0.01778(6) Uani 1 1 d . . . . .
O1 O 0.7885(2) -0.12162(10) 0.63974(8) 0.0321(4) Uani 1 1 d . . . . .
C18 C 0.7629(3) -0.05088(14) 0.65100(11) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.5396(2) 0.00371(13) 0.77376(9) 0.0452(5) Uani 1 1 d . . . . .
C19 C 0.6075(3) 0.02684(15) 0.73407(12) 0.0255(5) Uani 1 1 d . . . . .
O3 O 0.9836(2) 0.04619(11) 0.77546(8) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.8887(3) 0.05697(13) 0.73371(11) 0.0214(5) Uani 1 1 d . . . . .
N7 N 0.8301(2) 0.71295(14) 0.26279(11) 0.0245(5) Uani 0.879(2) 1 d D . P A 1
C21 C 0.8343(3) 0.65633(18) 0.32043(14) 0.0322(7) Uani 0.879(2) 1 d D . P A 1
H21A H 0.741934 0.665096 0.339931 0.039 Uiso 0.879(2) 1 calc R U P A 1
H21B H 0.834973 0.597228 0.306219 0.039 Uiso 0.879(2) 1 calc R U P A 1
C22 C 0.9651(5) 0.6694(2) 0.37046(16) 0.0431(10) Uani 0.879(2) 1 d D . P A 1
H22A H 0.958624 0.629900 0.405124 0.065 Uiso 0.879(2) 1 calc R U P A 1
H22B H 0.963527 0.727013 0.386468 0.065 Uiso 0.879(2) 1 calc R U P A 1
H22C H 1.057576 0.659898 0.352140 0.065 Uiso 0.879(2) 1 calc R U P A 1
C23 C 0.9641(3) 0.69014(18) 0.22920(13) 0.0254(6) Uani 0.879(2) 1 d D . P A 1
H23A H 1.055265 0.702906 0.257723 0.030 Uiso 0.879(2) 1 calc R U P A 1
H23B H 0.962438 0.628882 0.221482 0.030 Uiso 0.879(2) 1 calc R U P A 1
C24 C 0.9730(4) 0.7346(2) 0.16713(17) 0.0332(8) Uani 0.879(2) 1 d D . P A 1
H24A H 1.064869 0.718470 0.150418 0.050 Uiso 0.879(2) 1 calc R U P A 1
H24B H 0.972167 0.795401 0.173772 0.050 Uiso 0.879(2) 1 calc R U P A 1
H24C H 0.887719 0.718583 0.137062 0.050 Uiso 0.879(2) 1 calc R U P A 1
C25 C 0.8406(3) 0.80421(17) 0.28129(15) 0.0301(7) Uani 0.879(2) 1 d D . P A 1
H25A H 0.832103 0.838558 0.242462 0.036 Uiso 0.879(2) 1 calc R U P A 1
H25B H 0.940062 0.814566 0.304303 0.036 Uiso 0.879(2) 1 calc R U P A 1
C26 C 0.7248(5) 0.8339(2) 0.32188(18) 0.0473(10) Uani 0.879(2) 1 d D . P A 1
H26A H 0.732183 0.894849 0.327217 0.071 Uiso 0.879(2) 1 calc R U P A 1
H26B H 0.741590 0.806615 0.363183 0.071 Uiso 0.879(2) 1 calc R U P A 1
H26C H 0.625762 0.819305 0.301467 0.071 Uiso 0.879(2) 1 calc R U P A 1
C27 C 0.6887(3) 0.6976(2) 0.22049(15) 0.0348(8) Uani 0.879(2) 1 d D . P A 1
H27A H 0.683810 0.738326 0.185343 0.042 Uiso 0.879(2) 1 calc R U P A 1
H27B H 0.604785 0.710113 0.244650 0.042 Uiso 0.879(2) 1 calc R U P A 1
C28 C 0.6653(15) 0.6109(5) 0.1927(5) 0.0485(17) Uani 0.879(2) 1 d D . P A 1
H28A H 0.568159 0.608231 0.167354 0.073 Uiso 0.879(2) 1 calc R U P A 1
H28B H 0.669459 0.569475 0.226671 0.073 Uiso 0.879(2) 1 calc R U P A 1
H28C H 0.743165 0.598804 0.165908 0.073 Uiso 0.879(2) 1 calc R U P A 1
N7' N 0.829774 0.713102 0.262710 0.025 Uani 0.1209 1 d D . P A 2
C21' C 0.953100 0.723500 0.309000 0.035 Uani 0.1209 1 d D . P A 2
H21C H 0.983469 0.783168 0.309282 0.042 Uiso 0.121(2) 1 calc R U P A 2
H21D H 1.036464 0.689951 0.296389 0.042 Uiso 0.121(2) 1 calc R U P A 2
C22' C 0.929(4) 0.6986(19) 0.3763(7) 0.0431(10) Uani 0.121(2) 1 d D . P A 2
H22D H 0.923683 0.637300 0.379261 0.065 Uiso 0.121(2) 1 calc R U P A 2
H22E H 0.836286 0.723209 0.386804 0.065 Uiso 0.121(2) 1 calc R U P A 2
H22F H 1.011972 0.719211 0.405769 0.065 Uiso 0.121(2) 1 calc R U P A 2
C23' C 0.863(2) 0.7536(11) 0.2005(7) 0.0322(7) Uani 0.121(2) 1 d D . P A 2
H23C H 0.770429 0.756593 0.170978 0.039 Uiso 0.121(2) 1 calc R U P A 2
H23D H 0.899551 0.811527 0.208705 0.039 Uiso 0.121(2) 1 calc R U P A 2
C24' C 0.978(3) 0.7030(16) 0.1709(13) 0.0332(8) Uani 0.121(2) 1 d D . P A 2
H24D H 1.068960 0.699040 0.200554 0.050 Uiso 0.121(2) 1 calc R U P A 2
H24E H 1.000527 0.730748 0.132245 0.050 Uiso 0.121(2) 1 calc R U P A 2
H24F H 0.939794 0.646524 0.160879 0.050 Uiso 0.121(2) 1 calc R U P A 2
C25' C 0.7009(15) 0.7728(9) 0.2807(9) 0.0254(6) Uani 0.121(2) 1 d D . P A 2
H25C H 0.624171 0.776647 0.243822 0.030 Uiso 0.121(2) 1 calc R U P A 2
H25D H 0.654385 0.746020 0.315225 0.030 Uiso 0.121(2) 1 calc R U P A 2
C26' C 0.747(4) 0.8609(12) 0.3009(16) 0.0473(10) Uani 0.121(2) 1 d D . P A 2
H26D H 0.686380 0.901579 0.274814 0.071 Uiso 0.121(2) 1 calc R U P A 2
H26E H 0.851721 0.869308 0.295788 0.071 Uiso 0.121(2) 1 calc R U P A 2
H26F H 0.732408 0.868977 0.345187 0.071 Uiso 0.121(2) 1 calc R U P A 2
C27' C 0.758(2) 0.6299(8) 0.2530(10) 0.0301(7) Uani 0.121(2) 1 d D . P A 2
H27C H 0.702765 0.618635 0.289462 0.036 Uiso 0.121(2) 1 calc R U P A 2
H27D H 0.836870 0.587037 0.253756 0.036 Uiso 0.121(2) 1 calc R U P A 2
C28' C 0.652(12) 0.617(4) 0.194(4) 0.0485(17) Uani 0.121(2) 1 d D . P A 2
H28D H 0.598017 0.564320 0.196478 0.073 Uiso 0.121(2) 1 calc R U P A 2
H28E H 0.708104 0.615128 0.157163 0.073 Uiso 0.121(2) 1 calc R U P A 2
H28F H 0.581240 0.663818 0.188490 0.073 Uiso 0.121(2) 1 calc R U P A 2
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 106.36(17) . . ?
C1 N1 Mo1 132.57(15) . . ?
N2 N1 Mo1 121.02(13) . . ?
C3 N2 N1 108.95(17) . . ?
C3 N2 B1 128.19(18) . . ?
N1 N2 B1 122.83(17) . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 H1A 124.4 . . ?
C2 C1 H1A 124.4 . . ?
C3 C2 C1 104.3(2) . . ?
C3 C2 H2A 127.9 . . ?
C1 C2 H2A 127.9 . . ?
N2 C3 C2 109.2(2) . . ?
N2 C3 H3A 125.4 . . ?
C2 C3 H3A 125.4 . . ?
C4 N3 N4 105.99(19) . . ?
C4 N3 Mo1 129.69(15) . . ?
N4 N3 Mo1 122.76(14) . . ?
C6 N4 N3 108.83(18) . . ?
C6 N4 B1 131.98(19) . . ?
N3 N4 B1 118.88(18) . . ?
N3 C4 C5 111.6(2) . . ?
N3 C4 H4A 124.2 . . ?
C5 C4 H4A 124.2 . . ?
C6 C5 C4 104.1(2) . . ?
C6 C5 H5A 128.0 . . ?
C4 C5 H5A 128.0 . . ?
N4 C6 C5 109.5(2) . . ?
N4 C6 H6A 125.2 . . ?
C5 C6 H6A 125.2 . . ?
C7 N5 N6 106.41(18) . . ?
C7 N5 Mo1 127.81(15) . . ?
N6 N5 Mo1 124.69(13) . . ?
C9 N6 N5 108.74(18) . . ?
C9 N6 B1 132.54(19) . . ?
N5 N6 B1 118.36(17) . . ?
N5 C7 C8 111.0(2) . . ?
N5 C7 H7A 124.5 . . ?
C8 C7 H7A 124.5 . . ?
C9 C8 C7 104.6(2) . . ?
C9 C8 H8A 127.7 . . ?
C7 C8 H8A 127.7 . . ?
N6 C9 C8 109.2(2) . . ?
N6 C9 H9A 125.4 . . ?
C8 C9 H9A 125.4 . . ?
N6 B1 N2 109.64(19) . . ?
N6 B1 N4 106.05(17) . . ?
N2 B1 N4 108.07(17) . . ?
N6 B1 C10 112.91(18) . . ?
N2 B1 C10 106.93(18) . . ?
N4 B1 C10 113.1(2) . . ?
C15 C10 C11 116.6(2) . . ?
C15 C10 B1 121.5(2) . . ?
C11 C10 B1 121.7(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 C16 119.5(2) . . ?
C11 C12 C16 119.6(2) . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 C17 120.3(2) . . ?
C15 C14 C17 119.3(2) . . ?
C10 C15 C14 121.9(2) . . ?
C10 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
F3 C16 F1 107.2(2) . . ?
F3 C16 F2 106.4(2) . . ?
F1 C16 F2 106.3(2) . . ?
F3 C16 C12 112.7(2) . . ?
F1 C16 C12 112.5(2) . . ?
F2 C16 C12 111.3(2) . . ?
F6 C17 F4 106.4(2) . . ?
F6 C17 F5 105.9(2) . . ?
F4 C17 F5 106.7(2) . . ?
F6 C17 C14 112.4(2) . . ?
F4 C17 C14 112.5(2) . . ?
F5 C17 C14 112.5(2) . . ?
C18 Mo1 C20 85.79(9) . . ?
C18 Mo1 C19 88.43(10) . . ?
C20 Mo1 C19 84.35(10) . . ?
C18 Mo1 N1 172.24(8) . . ?
C20 Mo1 N1 100.28(8) . . ?
C19 Mo1 N1 96.94(9) . . ?
C18 Mo1 N5 94.33(8) . . ?
C20 Mo1 N5 178.18(9) . . ?
C19 Mo1 N5 93.84(9) . . ?
N1 Mo1 N5 79.76(6) . . ?
C18 Mo1 N3 95.28(9) . . ?
C20 Mo1 N3 100.95(9) . . ?
C19 Mo1 N3 173.72(8) . . ?
N1 Mo1 N3 78.89(7) . . ?
N5 Mo1 N3 80.86(7) . . ?
O1 C18 Mo1 179.4(2) . . ?
O2 C19 Mo1 179.4(2) . . ?
O3 C20 Mo1 174.0(2) . . ?
C27 N7 C25 109.8(2) . . ?
C27 N7 C21 109.2(2) . . ?
C25 N7 C21 111.4(2) . . ?
C27 N7 C23 110.5(2) . . ?
C25 N7 C23 108.9(2) . . ?
C21 N7 C23 107.1(2) . . ?
C22 C21 N7 115.6(2) . . ?
C22 C21 H21A 108.4 . . ?
N7 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N7 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N7 115.4(2) . . ?
C24 C23 H23A 108.4 . . ?
N7 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N7 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 115.1(3) . . ?
N7 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N7 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 C28 117.2(4) . . ?
N7 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
N7 C27 H27B 108.0 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21' N7' C27' 120.1(7) . . ?
C21' N7' C23' 109.7(8) . . ?
C27' N7' C23' 112.5(10) . . ?
C21' N7' C25' 107.8(6) . . ?
C27' N7' C25' 104.1(9) . . ?
C23' N7' C25' 100.5(9) . . ?
N7' C21' C22' 116.0(13) . . ?
N7' C21' H21C 108.3 . . ?
C22' C21' H21C 108.3 . . ?
N7' C21' H21D 108.3 . . ?
C22' C21' H21D 108.3 . . ?
H21C C21' H21D 107.4 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24' C23' N7' 110.6(13) . . ?
C24' C23' H23C 109.5 . . ?
N7' C23' H23C 109.5 . . ?
C24' C23' H23D 109.5 . . ?
N7' C23' H23D 109.5 . . ?
H23C C23' H23D 108.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' N7' 116.0(15) . . ?
C26' C25' H25C 108.3 . . ?
N7' C25' H25C 108.3 . . ?
C26' C25' H25D 108.3 . . ?
N7' C25' H25D 108.3 . . ?
H25C C25' H25D 107.4 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
N7' C27' C28' 118(2) . . ?
N7' C27' H27C 107.9 . . ?
C28' C27' H27C 107.9 . . ?
N7' C27' H27D 107.9 . . ?
C28' C27' H27D 107.9 . . ?
H27C C27' H27D 107.2 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 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 1.335(3) . ?
N1 N2 1.374(2) . ?
N1 Mo1 2.2413(18) . ?
N2 C3 1.353(3) . ?
N2 B1 1.557(3) . ?
C1 C2 1.395(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.332(3) . ?
N3 N4 1.378(2) . ?
N3 Mo1 2.290(2) . ?
N4 C6 1.347(3) . ?
N4 B1 1.566(3) . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.334(3) . ?
N5 N6 1.369(2) . ?
N5 Mo1 2.2506(17) . ?
N6 C9 1.356(3) . ?
N6 B1 1.554(3) . ?
C7 C8 1.390(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.367(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.623(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(3) . ?
C12 C16 1.501(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C17 1.490(4) . ?
C15 H15A 0.9500 . ?
C16 F3 1.329(3) . ?
C16 F1 1.335(3) . ?
C16 F2 1.339(3) . ?
C17 F6 1.335(3) . ?
C17 F4 1.335(3) . ?
C17 F5 1.336(3) . ?
Mo1 C18 1.929(2) . ?
Mo1 C20 1.933(2) . ?
Mo1 C19 1.938(3) . ?
O1 C18 1.182(3) . ?
O2 C19 1.167(3) . ?
O3 C20 1.178(3) . ?
N7 C27 1.501(3) . ?
N7 C25 1.507(3) . ?
N7 C21 1.525(3) . ?
N7 C23 1.528(3) . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.509(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N7' C21' 1.4141 . ?
N7' C27' 1.482(11) . ?
N7' C23' 1.540(11) . ?
N7' C25' 1.590(11) . ?
C21' C22' 1.533(14) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' C24' 1.519(14) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C26' 1.515(14) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.515(16) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 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 0.2(2) . . . . ?
Mo1 N1 N2 C3 -177.46(14) . . . . ?
C1 N1 N2 B1 178.5(2) . . . . ?
Mo1 N1 N2 B1 0.8(3) . . . . ?
N2 N1 C1 C2 -0.5(3) . . . . ?
Mo1 N1 C1 C2 176.80(16) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 N2 C3 C2 0.1(3) . . . . ?
B1 N2 C3 C2 -178.0(2) . . . . ?
C1 C2 C3 N2 -0.4(3) . . . . ?
C4 N3 N4 C6 1.9(2) . . . . ?
Mo1 N3 N4 C6 -165.14(14) . . . . ?
C4 N3 N4 B1 176.22(18) . . . . ?
Mo1 N3 N4 B1 9.2(2) . . . . ?
N4 N3 C4 C5 -1.1(2) . . . . ?
Mo1 N3 C4 C5 164.67(15) . . . . ?
N3 C4 C5 C6 0.0(3) . . . . ?
N3 N4 C6 C5 -2.0(2) . . . . ?
B1 N4 C6 C5 -175.3(2) . . . . ?
C4 C5 C6 N4 1.2(3) . . . . ?
C7 N5 N6 C9 -2.0(2) . . . . ?
Mo1 N5 N6 C9 166.89(15) . . . . ?
C7 N5 N6 B1 -175.9(2) . . . . ?
Mo1 N5 N6 B1 -7.1(3) . . . . ?
N6 N5 C7 C8 0.8(3) . . . . ?
Mo1 N5 C7 C8 -167.56(16) . . . . ?
N5 C7 C8 C9 0.6(3) . . . . ?
N5 N6 C9 C8 2.4(3) . . . . ?
B1 N6 C9 C8 175.2(2) . . . . ?
C7 C8 C9 N6 -1.8(3) . . . . ?
C9 N6 B1 N2 136.4(2) . . . . ?
N5 N6 B1 N2 -51.4(2) . . . . ?
C9 N6 B1 N4 -107.1(3) . . . . ?
N5 N6 B1 N4 65.1(2) . . . . ?
C9 N6 B1 C10 17.3(3) . . . . ?
N5 N6 B1 C10 -170.48(19) . . . . ?
C3 N2 B1 N6 -125.9(2) . . . . ?
N1 N2 B1 N6 56.2(3) . . . . ?
C3 N2 B1 N4 118.9(2) . . . . ?
N1 N2 B1 N4 -59.0(3) . . . . ?
C3 N2 B1 C10 -3.2(3) . . . . ?
N1 N2 B1 C10 178.92(19) . . . . ?
C6 N4 B1 N6 106.7(3) . . . . ?
N3 N4 B1 N6 -66.1(2) . . . . ?
C6 N4 B1 N2 -135.8(2) . . . . ?
N3 N4 B1 N2 51.4(2) . . . . ?
C6 N4 B1 C10 -17.6(3) . . . . ?
N3 N4 B1 C10 169.58(17) . . . . ?
N6 B1 C10 C15 -155.0(2) . . . . ?
N2 B1 C10 C15 84.3(3) . . . . ?
N4 B1 C10 C15 -34.5(3) . . . . ?
N6 B1 C10 C11 31.3(3) . . . . ?
N2 B1 C10 C11 -89.4(2) . . . . ?
N4 B1 C10 C11 151.7(2) . . . . ?
C15 C10 C11 C12 5.0(3) . . . . ?
B1 C10 C11 C12 179.1(2) . . . . ?
C10 C11 C12 C13 -2.1(4) . . . . ?
C10 C11 C12 C16 174.9(2) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C16 C12 C13 C14 -178.8(2) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C12 C13 C14 C17 179.2(2) . . . . ?
C11 C10 C15 C14 -4.3(3) . . . . ?
B1 C10 C15 C14 -178.3(2) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C17 C14 C15 C10 -176.1(2) . . . . ?
C13 C12 C16 F3 -30.8(3) . . . . ?
C11 C12 C16 F3 152.2(2) . . . . ?
C13 C12 C16 F1 -152.1(2) . . . . ?
C11 C12 C16 F1 30.9(3) . . . . ?
C13 C12 C16 F2 88.6(3) . . . . ?
C11 C12 C16 F2 -88.4(3) . . . . ?
C13 C14 C17 F6 -93.8(3) . . . . ?
C15 C14 C17 F6 82.8(3) . . . . ?
C13 C14 C17 F4 26.2(3) . . . . ?
C15 C14 C17 F4 -157.1(2) . . . . ?
C13 C14 C17 F5 146.7(2) . . . . ?
C15 C14 C17 F5 -36.6(3) . . . . ?
C27 N7 C21 C22 -175.2(3) . . . . ?
C25 N7 C21 C22 -53.8(3) . . . . ?
C23 N7 C21 C22 65.1(3) . . . . ?
C27 N7 C23 C24 56.2(3) . . . . ?
C25 N7 C23 C24 -64.5(3) . . . . ?
C21 N7 C23 C24 175.0(3) . . . . ?
C27 N7 C25 C26 65.8(3) . . . . ?
C21 N7 C25 C26 -55.3(3) . . . . ?
C23 N7 C25 C26 -173.2(3) . . . . ?
C25 N7 C27 C28 174.9(7) . . . . ?
C21 N7 C27 C28 -62.8(7) . . . . ?
C23 N7 C27 C28 54.8(7) . . . . ?
C27' N7' C21' C22' -56.4(16) . . . . ?
C23' N7' C21' C22' 171.0(15) . . . . ?
C25' N7' C21' C22' 62.5(14) . . . . ?
C21' N7' C23' C24' 70.6(19) . . . . ?
C27' N7' C23' C24' -66(2) . . . . ?
C25' N7' C23' C24' -176.1(19) . . . . ?
C21' N7' C25' C26' 44(2) . . . . ?
C27' N7' C25' C26' 173(2) . . . . ?
C23' N7' C25' C26' -70(2) . . . . ?
C21' N7' C27' C28' -166(6) . . . . ?
C23' N7' C27' C28' -34(6) . . . . ?
C25' N7' C27' C28' 74(6) . . . . ?
