# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jv160930mo1_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 2295997'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Mo O2'
_chemical_formula_sum            'C18 H14 Mo O2'
_chemical_formula_weight         358.23
_chemical_compound_source        'synthesized by the authors'

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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1572(3)
_cell_length_b                   6.9602(3)
_cell_length_c                   12.5929(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.3280(10)
_cell_angle_gamma                90
_cell_volume                     713.77(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.2409
_cell_measurement_theta_max      27.4947

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14824
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3247
_reflns_number_gt                3209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+0.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3247
_refine_ls_number_parameters     201
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70566(2) 0.50942(3) 0.84627(2) 0.01516(6) Uani 1 1 d . . . . .
C1 C 0.4844(3) 0.4364(4) 0.72702(19) 0.0193(5) Uani 1 1 d . . . . .
H1 H 0.462331 0.305688 0.709919 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4249(3) 0.5395(5) 0.8145(2) 0.0227(7) Uani 1 1 d . . . . .
H2 H 0.352351 0.490441 0.864273 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4921(3) 0.7287(4) 0.8151(2) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.476436 0.825623 0.866600 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5874(3) 0.7455(4) 0.72389(19) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.5829(3) 0.5647(3) 0.66970(19) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.6678(3) 0.5402(4) 0.57204(18) 0.0168(6) Uani 1 1 d . . . . .
C7 C 0.7515(3) 0.7017(4) 0.5336(2) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.7547(3) 0.8813(4) 0.5916(2) 0.0232(5) Uani 1 1 d . . . . .
H8 H 0.813187 0.986933 0.564559 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6772(3) 0.9042(3) 0.6830(2) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.682249 1.023593 0.719687 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6681(3) 0.3664(4) 0.5158(2) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.613675 0.257231 0.542212 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7475(4) 0.3535(4) 0.4218(2) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.748322 0.235254 0.384084 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8272(3) 0.5157(7) 0.38200(17) 0.0274(5) Uani 1 1 d . . . . .
H12 H 0.879120 0.507427 0.316554 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8301(4) 0.6847(4) 0.4370(2) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.885748 0.792458 0.409941 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9593(4) 0.6637(6) 0.8753(3) 0.0429(8) Uani 1 1 d . . . . .
H14A H 1.008244 0.617647 0.920104 0.051 Uiso 0.866(9) 1 d R U P A 1
H14B H 0.954751 0.823449 0.872361 0.051 Uiso 0.866(9) 1 d R U P A 1
H14C H 1.006721 0.751752 0.914487 0.051 Uiso 0.134(9) 1 d R U P A 2
H14D H 0.869197 0.752705 0.813586 0.051 Uiso 0.134(9) 1 d R U P A 2
C15 C 0.9512(3) 0.5538(5) 0.7833(3) 0.0254(10) Uani 0.866(9) 1 d . . P A 1
H15 H 0.933696 0.627215 0.708214 0.030 Uiso 0.866(9) 1 d R U P A 1
C15A C 0.9922(17) 0.488(4) 0.8569(11) 0.014(5) Uani 0.134(9) 1 d . U P A 2
H15A H 1.076735 0.438218 0.904013 0.017 Uiso 0.134(9) 1 d R U P A 2
C16 C 0.9333(4) 0.3557(5) 0.7840(3) 0.0327(7) Uani 1 1 d . . . . .
H16A H 0.991948 0.261707 0.832549 0.039 Uiso 0.866(9) 1 d R U P A 1
H16B H 0.917280 0.276170 0.709992 0.039 Uiso 0.866(9) 1 d R U P A 1
H16C H 0.858372 0.389103 0.722098 0.039 Uiso 0.134(9) 1 d R U P A 2
H16D H 0.983903 0.226796 0.776174 0.039 Uiso 0.134(9) 1 d R U P A 2
C17 C 0.7242(3) 0.5790(4) 0.9969(2) 0.0241(5) Uani 1 1 d . . . . .
C18 C 0.7041(3) 0.2546(4) 0.90834(19) 0.0216(5) Uani 1 1 d . . . . .
O1 O 0.7327(3) 0.6180(3) 1.08612(16) 0.0353(5) Uani 1 1 d . . . . .
O2 O 0.7005(3) 0.1011(3) 0.94475(16) 0.0306(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C18 1.939(3) . ?
Mo1 C17 1.956(3) . ?
Mo1 C15 2.218(3) . ?
Mo1 C2 2.312(2) . ?
Mo1 C16 2.319(3) . ?
Mo1 C3 2.332(2) . ?
Mo1 C1 2.336(2) . ?
Mo1 C15A 2.338(14) . ?
Mo1 C14 2.341(3) . ?
Mo1 C4 2.415(2) . ?
Mo1 C5 2.416(2) . ?
C1 C2 1.423(4) . ?
C1 C5 1.425(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.426(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(3) . ?
C4 C9 1.437(3) . ?
C5 C6 1.456(3) . ?
C6 C10 1.402(3) . ?
C6 C7 1.415(4) . ?
C7 C13 1.412(4) . ?
C7 C8 1.447(4) . ?
C8 C9 1.355(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15A 1.27(2) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.7444 . ?
C14 H14B 1.1130 . ?
C14 H14C 0.8638 . ?
C14 H14D 1.2091 . ?
C15 C16 1.387(6) . ?
C15 H15 1.0772 . ?
C15A C16 1.37(2) . ?
C15A H15A 0.9500 . ?
C16 H16A 0.9980 . ?
C16 H16B 1.0856 . ?
C16 H16C 0.9902 . ?
C16 H16D 0.9948 . ?
C17 O1 1.154(3) . ?
C18 O2 1.164(3) . ?

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
C18 Mo1 C17 80.65(11) . . ?
C18 Mo1 C15 107.37(11) . . ?
C17 Mo1 C15 106.97(12) . . ?
C18 Mo1 C2 97.08(11) . . ?
C17 Mo1 C2 99.52(10) . . ?
C15 Mo1 C2 146.28(11) . . ?
C18 Mo1 C16 74.81(12) . . ?
C17 Mo1 C16 115.10(12) . . ?
C15 Mo1 C16 35.51(14) . . ?
C2 Mo1 C16 142.02(12) . . ?
C18 Mo1 C3 130.13(10) . . ?
C17 Mo1 C3 90.93(10) . . ?
C15 Mo1 C3 122.00(11) . . ?
C2 Mo1 C3 35.77(10) . . ?
C16 Mo1 C3 148.22(10) . . ?
C18 Mo1 C1 92.15(10) . . ?
C17 Mo1 C1 133.69(10) . . ?
C15 Mo1 C1 118.73(10) . . ?
C2 Mo1 C1 35.66(9) . . ?
C16 Mo1 C1 106.65(11) . . ?
C3 Mo1 C1 59.48(9) . . ?
C18 Mo1 C15A 87.1(6) . . ?
C17 Mo1 C15A 86.5(4) . . ?
C2 Mo1 C15A 173.1(4) . . ?
C16 Mo1 C15A 34.2(5) . . ?
C3 Mo1 C15A 141.7(6) . . ?
C1 Mo1 C15A 139.1(4) . . ?
C18 Mo1 C14 112.52(13) . . ?
C17 Mo1 C14 73.56(12) . . ?
C15 Mo1 C14 35.29(12) . . ?
C2 Mo1 C14 147.49(13) . . ?
C16 Mo1 C14 63.05(14) . . ?
C3 Mo1 C14 111.77(12) . . ?
C1 Mo1 C14 147.48(11) . . ?
C15A Mo1 C14 31.6(6) . . ?
C18 Mo1 C4 150.24(9) . . ?
C17 Mo1 C4 117.12(10) . . ?
C15 Mo1 C4 90.73(10) . . ?
C2 Mo1 C4 58.19(9) . . ?
C16 Mo1 C4 113.35(10) . . ?
C3 Mo1 C4 34.96(8) . . ?
C1 Mo1 C4 58.17(9) . . ?
C15A Mo1 C4 116.1(5) . . ?
C14 Mo1 C4 95.98(12) . . ?
C18 Mo1 C5 120.31(9) . . ?
C17 Mo1 C5 149.10(10) . . ?
C15 Mo1 C5 89.06(10) . . ?
C2 Mo1 C5 58.17(8) . . ?
C16 Mo1 C5 93.42(10) . . ?
C3 Mo1 C5 58.34(8) . . ?
C1 Mo1 C5 34.85(8) . . ?
C15A Mo1 C5 115.0(4) . . ?
C14 Mo1 C5 112.72(11) . . ?
C4 Mo1 C5 34.47(8) . . ?
C2 C1 C5 107.7(2) . . ?
C2 C1 Mo1 71.24(13) . . ?
C5 C1 Mo1 75.64(13) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Mo1 C1 H1 118.9 . . ?
C1 C2 C3 108.7(2) . . ?
C1 C2 Mo1 73.10(13) . . ?
C3 C2 Mo1 72.89(14) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Mo1 C2 H2 120.1 . . ?
C2 C3 C4 107.4(2) . . ?
C2 C3 Mo1 71.34(14) . . ?
C4 C3 Mo1 75.71(14) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Mo1 C3 H3 118.6 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 131.6(2) . . ?
C5 C4 C9 120.3(2) . . ?
C3 C4 Mo1 69.33(14) . . ?
C5 C4 Mo1 72.79(13) . . ?
C9 C4 Mo1 123.94(17) . . ?
C1 C5 C4 108.0(2) . . ?
C1 C5 C6 131.6(2) . . ?
C4 C5 C6 120.4(2) . . ?
C1 C5 Mo1 69.51(13) . . ?
C4 C5 Mo1 72.74(13) . . ?
C6 C5 Mo1 124.51(15) . . ?
C10 C6 C7 119.8(2) . . ?
C10 C6 C5 122.9(2) . . ?
C7 C6 C5 117.3(2) . . ?
C13 C7 C6 118.7(2) . . ?
C13 C7 C8 120.7(2) . . ?
C6 C7 C8 120.6(2) . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
C11 C10 C6 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C6 C10 H10 119.9 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C7 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C7 C13 H13 119.5 . . ?
C15A C14 Mo1 74.1(7) . . ?
C15 C14 Mo1 67.53(17) . . ?
C15 C14 H14A 113.1 . . ?
Mo1 C14 H14A 110.6 . . ?
C15 C14 H14B 121.5 . . ?
Mo1 C14 H14B 115.2 . . ?
H14A C14 H14B 118.1 . . ?
C15A C14 H14C 133.8 . . ?
Mo1 C14 H14C 141.0 . . ?
C15A C14 H14D 120.0 . . ?
Mo1 C14 H14D 68.6 . . ?
H14C C14 H14D 103.8 . . ?
C16 C15 C14 122.9(3) . . ?
C16 C15 Mo1 76.19(18) . . ?
C14 C15 Mo1 77.18(18) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
Mo1 C15 H15 107.6 . . ?
C14 C15A C16 134.4(13) . . ?
C14 C15A Mo1 74.3(7) . . ?
C16 C15A Mo1 72.1(6) . . ?
C14 C15A H15A 113.0 . . ?
C16 C15A H15A 112.6 . . ?
Mo1 C15A H15A 138.2 . . ?
C15A C16 Mo1 73.7(6) . . ?
C15 C16 Mo1 68.31(18) . . ?
C15 C16 H16A 127.5 . . ?
Mo1 C16 H16A 117.4 . . ?
C15 C16 H16B 120.6 . . ?
Mo1 C16 H16B 117.8 . . ?
H16A C16 H16B 102.8 . . ?
C15A C16 H16C 123.1 . . ?
Mo1 C16 H16C 71.8 . . ?
C15A C16 H16D 122.9 . . ?
Mo1 C16 H16D 142.7 . . ?
H16C C16 H16D 112.0 . . ?
O1 C17 Mo1 178.8(2) . . ?
O2 C18 Mo1 178.8(2) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jv150817mo1_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 2295998'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Mo O2'
_chemical_formula_sum            'C18 H14 Mo O2'
_chemical_formula_weight         358.23
_chemical_compound_source        'synthesized by the authors'

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8814(4)
_cell_length_b                   8.1611(3)
_cell_length_c                   15.5505(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.5264(12)
_cell_angle_gamma                90
_cell_volume                     1412.13(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9230
_cell_measurement_theta_min      2.7541
_cell_measurement_theta_max      27.5323

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.929
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21125
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3266
_reflns_number_gt                3050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+1.2906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3266
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.34832(2) 0.88808(2) 0.59227(2) 0.01262(5) Uani 1 1 d . . . . .
C1 C 0.21388(16) 0.8319(2) 0.44490(11) 0.0212(3) Uani 1 1 d . . . . .
H1 H 0.180529 0.922793 0.406205 0.025 Uiso 1 1 calc R U . . .
C2 C 0.32428(17) 0.7542(2) 0.45566(11) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.374341 0.778725 0.421291 0.027 Uiso 1 1 calc R U . . .
C3 C 0.34880(16) 0.6340(2) 0.52573(12) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.420200 0.570789 0.549664 0.024 Uiso 1 1 calc R U . . .
C4 C 0.24557(15) 0.62505(19) 0.55401(11) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.16098(15) 0.7487(2) 0.50302(10) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.05209(15) 0.7689(2) 0.51745(11) 0.0203(3) Uani 1 1 d . . . . .
H6 H -0.003418 0.850127 0.484171 0.024 Uiso 1 1 calc R U . . .
C7 C 0.02497(14) 0.6703(2) 0.58048(11) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.11044(14) 0.5490(2) 0.63286(11) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.21950(14) 0.5282(2) 0.61913(11) 0.0173(3) Uani 1 1 d . . . . .
H9 H 0.275760 0.448959 0.653709 0.021 Uiso 1 1 calc R U . . .
C10 C -0.08752(15) 0.6828(2) 0.59456(13) 0.0239(4) Uani 1 1 d . . . . .
H10 H -0.144986 0.761272 0.560528 0.029 Uiso 1 1 calc R U . . .
C11 C -0.11366(16) 0.5850(3) 0.65554(14) 0.0273(4) Uani 1 1 d . . . . .
H11 H -0.189319 0.594715 0.663111 0.033 Uiso 1 1 calc R U . . .
C12 C -0.02880(16) 0.4679(2) 0.70821(12) 0.0254(4) Uani 1 1 d . . . . .
H12 H -0.047946 0.401040 0.751174 0.031 Uiso 1 1 calc R U . . .
C13 C 0.07939(16) 0.4506(2) 0.69774(12) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.135266 0.372416 0.733880 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4109(2) 0.8468(3) 0.75087(12) 0.0318(4) Uani 1 1 d . . . . .
H14B H 0.435494 0.739521 0.776520 0.038 Uiso 0.767(7) 1 d R U P A 1
H14A H 0.481994 0.922418 0.784820 0.038 Uiso 0.767(7) 1 d R U P A 1
H14C H 0.375975 0.752268 0.716107 0.038 Uiso 0.233(7) 1 d R U P A 2
H14D H 0.484826 0.838180 0.800922 0.038 Uiso 0.233(7) 1 d R U P A 2
C15 C 0.2981(2) 0.9057(3) 0.71625(15) 0.0210(7) Uani 0.767(7) 1 d . . P A 1
H15 H 0.236243 0.834202 0.711504 0.025 Uiso 0.767(7) 1 d R U P A 1
C15A C 0.3524(7) 1.0034(10) 0.7293(5) 0.023(2) Uani 0.233(7) 1 d . . P A 2
H15A H 0.396173 1.084136 0.771989 0.027 Uiso 0.233(7) 1 calc R U P A 2
C16 C 0.2681(2) 1.0601(3) 0.67560(15) 0.0355(5) Uani 1 1 d . . . . .
H16A H 0.167589 1.104466 0.649332 0.043 Uiso 0.767(7) 1 d R U P A 1
H16B H 0.316489 1.166067 0.712432 0.043 Uiso 0.767(7) 1 d R U P A 1
H16C H 0.193670 1.001906 0.634711 0.043 Uiso 0.233(7) 1 d R U P A 2
H16D H 0.233578 1.182648 0.682597 0.043 Uiso 0.233(7) 1 d R U P A 2
C17 C 0.37136(15) 1.1100(2) 0.55560(12) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.52272(16) 0.8949(2) 0.63504(11) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.38744(12) 1.24122(16) 0.53485(10) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.62624(12) 0.90048(18) 0.65943(10) 0.0291(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C18 1.9424(18) . ?
Mo1 C17 1.9465(17) . ?
Mo1 C15 2.213(2) . ?
Mo1 C15A 2.315(7) . ?
Mo1 C2 2.3157(16) . ?
Mo1 C3 2.3187(16) . ?
Mo1 C16 2.3290(19) . ?
Mo1 C1 2.3337(16) . ?
Mo1 C14 2.3373(18) . ?
Mo1 C4 2.4379(15) . ?
Mo1 C5 2.4511(16) . ?
Mo1 H14C 2.1450 . ?
C1 C2 1.413(3) . ?
C1 C5 1.439(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.443(2) . ?
C3 H3 0.9500 . ?
C4 C9 1.402(2) . ?
C4 C5 1.449(2) . ?
C5 C6 1.398(2) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C10 1.432(2) . ?
C7 C8 1.447(2) . ?
C8 C9 1.395(2) . ?
C8 C13 1.435(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.346(3) . ?
C14 C15A 1.437(9) . ?
C14 H14B 0.9640 . ?
C14 H14A 1.0295 . ?
C14 H14C 0.9500 . ?
C14 H14D 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H15 0.9213 . ?
C15A C16 1.153(9) . ?
C15A H15A 0.9500 . ?
C16 H16A 1.1755 . ?
C16 H16B 1.0845 . ?
C16 H16C 1.0085 . ?
C16 H16D 1.1009 . ?
C17 O1 1.154(2) . ?
C18 O2 1.154(2) . ?

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
C18 Mo1 C17 80.26(7) . . ?
C18 Mo1 C15 106.30(8) . . ?
C17 Mo1 C15 107.65(8) . . ?
C18 Mo1 C15A 89.9(2) . . ?
C17 Mo1 C15A 86.1(2) . . ?
C18 Mo1 C2 95.81(7) . . ?
C17 Mo1 C2 98.92(7) . . ?
C15 Mo1 C2 147.72(8) . . ?
C15A Mo1 C2 173.0(2) . . ?
C18 Mo1 C3 90.53(7) . . ?
C17 Mo1 C3 132.75(7) . . ?
C15 Mo1 C3 119.37(8) . . ?
C15A Mo1 C3 140.5(2) . . ?
C2 Mo1 C3 35.65(6) . . ?
C18 Mo1 C16 112.82(8) . . ?
C17 Mo1 C16 74.30(8) . . ?
C15 Mo1 C16 35.75(8) . . ?
C15A Mo1 C16 28.7(2) . . ?
C2 Mo1 C16 148.41(8) . . ?
C3 Mo1 C16 148.53(7) . . ?
C18 Mo1 C1 128.50(7) . . ?
C17 Mo1 C1 90.76(6) . . ?
C15 Mo1 C1 124.57(8) . . ?
C15A Mo1 C1 140.4(2) . . ?
C2 Mo1 C1 35.38(7) . . ?
C3 Mo1 C1 59.60(6) . . ?
C16 Mo1 C1 113.08(8) . . ?
C18 Mo1 C14 74.71(7) . . ?
C17 Mo1 C14 114.70(8) . . ?
C15 Mo1 C14 34.26(8) . . ?
C15A Mo1 C14 36.0(2) . . ?
C2 Mo1 C14 142.30(7) . . ?
C3 Mo1 C14 107.00(7) . . ?
C16 Mo1 C14 62.66(8) . . ?
C1 Mo1 C14 149.64(7) . . ?
C18 Mo1 C4 119.45(6) . . ?
C17 Mo1 C4 149.04(6) . . ?
C15 Mo1 C4 90.29(8) . . ?
C15A Mo1 C4 115.5(2) . . ?
C2 Mo1 C4 58.03(6) . . ?
C3 Mo1 C4 35.20(6) . . ?
C16 Mo1 C4 113.50(7) . . ?
C1 Mo1 C4 58.37(6) . . ?
C14 Mo1 C4 94.44(7) . . ?
C18 Mo1 C5 148.78(6) . . ?
C17 Mo1 C5 117.32(6) . . ?
C15 Mo1 C5 93.14(8) . . ?
C15A Mo1 C5 115.6(2) . . ?
C2 Mo1 C5 57.74(6) . . ?
C3 Mo1 C5 58.41(6) . . ?
C16 Mo1 C5 97.30(8) . . ?
C1 Mo1 C5 34.90(5) . . ?
C14 Mo1 C5 114.86(7) . . ?
C4 Mo1 C5 34.47(5) . . ?
C18 Mo1 H14C 84.2 . . ?
C17 Mo1 H14C 138.7 . . ?
C15A Mo1 H14C 55.7 . . ?
C2 Mo1 H14C 120.7 . . ?
C3 Mo1 H14C 85.1 . . ?
C16 Mo1 H14C 77.0 . . ?
C1 Mo1 H14C 128.1 . . ?
C14 Mo1 H14C 24.0 . . ?
C4 Mo1 H14C 70.7 . . ?
C5 Mo1 H14C 95.2 . . ?
C2 C1 C5 107.81(15) . . ?
C2 C1 Mo1 71.61(9) . . ?
C5 C1 Mo1 77.02(9) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Mo1 C1 H1 117.3 . . ?
C1 C2 C3 109.48(15) . . ?
C1 C2 Mo1 73.01(9) . . ?
C3 C2 Mo1 72.29(9) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 H2 125.3 . . ?
Mo1 C2 H2 121.1 . . ?
C2 C3 C4 107.54(15) . . ?
C2 C3 Mo1 72.06(9) . . ?
C4 C3 Mo1 76.92(9) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Mo1 C3 H3 116.9 . . ?
C9 C4 C3 132.48(16) . . ?
C9 C4 C5 120.09(15) . . ?
C3 C4 C5 107.39(14) . . ?
C9 C4 Mo1 122.58(11) . . ?
C3 C4 Mo1 67.88(9) . . ?
C5 C4 Mo1 73.27(9) . . ?
C6 C5 C1 132.66(16) . . ?
C6 C5 C4 119.86(15) . . ?
C1 C5 C4 107.47(15) . . ?
C6 C5 Mo1 124.20(11) . . ?
C1 C5 Mo1 68.09(9) . . ?
C4 C5 Mo1 72.26(9) . . ?
C7 C6 C5 120.05(15) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C10 121.72(16) . . ?
C6 C7 C8 120.16(15) . . ?
C10 C7 C8 118.11(16) . . ?
C9 C8 C13 121.41(15) . . ?
C9 C8 C7 120.18(15) . . ?
C13 C8 C7 118.40(15) . . ?
C8 C9 C4 119.63(15) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C11 C10 C7 121.30(17) . . ?
C11 C10 H10 119.3 . . ?
C7 C10 H10 119.3 . . ?
C10 C11 C12 120.56(17) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.69(17) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.91(17) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 Mo1 67.82(12) . . ?
C15A C14 Mo1 71.2(3) . . ?
C15 C14 H14B 127.2 . . ?
Mo1 C14 H14B 120.4 . . ?
C15 C14 H14A 120.9 . . ?
Mo1 C14 H14A 110.8 . . ?
H14B C14 H14A 104.9 . . ?
C15A C14 H14C 120.7 . . ?
Mo1 C14 H14C 66.6 . . ?
C15A C14 H14D 119.3 . . ?
Mo1 C14 H14D 137.4 . . ?
H14C C14 H14D 120.0 . . ?
C14 C15 C16 124.3(2) . . ?
C14 C15 Mo1 77.92(12) . . ?
C16 C15 Mo1 76.64(12) . . ?
C14 C15 H15 117.4 . . ?
C16 C15 H15 117.7 . . ?
Mo1 C15 H15 109.9 . . ?
C16 C15A C14 138.8(7) . . ?
C16 C15A Mo1 76.3(4) . . ?
C14 C15A Mo1 72.9(3) . . ?
C16 C15A H15A 110.6 . . ?
C14 C15A H15A 110.6 . . ?
Mo1 C15A H15A 139.0 . . ?
C15A C16 Mo1 74.9(4) . . ?
C15 C16 Mo1 67.61(11) . . ?
C15 C16 H16A 120.1 . . ?
Mo1 C16 H16A 123.8 . . ?
C15 C16 H16B 118.4 . . ?
Mo1 C16 H16B 122.0 . . ?
H16A C16 H16B 102.9 . . ?
C15A C16 H16C 128.0 . . ?
Mo1 C16 H16C 78.8 . . ?
C15A C16 H16D 123.5 . . ?
Mo1 C16 H16D 147.3 . . ?
H16C C16 H16D 102.4 . . ?
O1 C17 Mo1 178.63(16) . . ?
O2 C18 Mo1 179.01(16) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jv150817mo1_viknlarek
_database_code_depnum_ccdc_archive 'CCDC 2295999'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 Mo N6 O2, B F4'
_chemical_formula_sum            'C25 H19 B F4 Mo N6 O2'
_chemical_formula_weight         618.21
_chemical_compound_source        'synthesized by the authors'

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'
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3843(13)
_cell_length_b                   9.9942(5)
_cell_length_c                   17.0209(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.335(2)
_cell_angle_gamma                90
_cell_volume                     4938.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.3725
_cell_measurement_theta_max      27.5113

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41755
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5700
_reflns_number_gt                5112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+13.9674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5700
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37997(2) 0.23285(2) 0.15086(2) 0.02331(7) Uani 1 1 d . . . . .
F1 F 0.29060(7) 0.74322(17) 0.12709(11) 0.0462(4) Uani 1 1 d . . . . .
F2 F 0.34498(7) 0.7518(3) 0.25923(14) 0.0742(7) Uani 1 1 d . . . . .
F3 F 0.28802(10) 0.6008(2) 0.22707(13) 0.0755(7) Uani 1 1 d . . . . .
F4 F 0.27451(9) 0.8181(3) 0.23841(17) 0.0800(7) Uani 1 1 d . . . . .
B1 B 0.29897(12) 0.7290(3) 0.2123(2) 0.0376(7) Uani 1 1 d . . . . .
C2 C 0.32488(9) 0.1688(3) 0.19171(18) 0.0411(7) Uani 1 1 d . . . . .
H2 H 0.298114 0.144289 0.140262 0.056(10) Uiso 1 1 d R . . . .
N3 N 0.32805(6) 0.3627(2) 0.05100(12) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.36013(10) 0.0782(3) 0.23775(18) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.361897 -0.019422 0.220747 0.061(11) Uiso 1 1 d R . . . .
N4 N 0.32048(6) 0.3457(2) -0.03274(12) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.38201(9) 0.1287(3) 0.32517(17) 0.0333(5) Uani 1 1 d . . . . .
O1 O 0.43302(8) 0.4610(2) 0.27334(13) 0.0491(5) Uani 1 1 d . . . . .
O2 O 0.46567(8) 0.0870(3) 0.27853(15) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.41678(7) 0.27443(19) 0.06624(14) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.39456(7) 0.2715(2) -0.01977(13) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.35038(7) 0.0752(2) 0.04896(14) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.36585(9) 0.2634(3) 0.32365(17) 0.0324(5) Uani 1 1 d . . . . .
C1 C 0.33556(9) 0.2916(3) 0.23491(18) 0.0383(6) Uani 1 1 d . . . . .
H1 H 0.313450 0.368295 0.219463 0.046 Uiso 1 1 calc R U . . .
C7 C 0.40943(9) 0.2814(2) 0.47410(17) 0.0311(5) Uani 1 1 d . . . . .
N6 N 0.33563(7) 0.1123(2) -0.03430(14) 0.0300(4) Uani 1 1 d . . . . .
C6 C 0.37934(9) 0.3382(3) 0.39584(17) 0.0325(5) Uani 1 1 d . . . . .
H6 H 0.368775 0.427661 0.394095 0.039 Uiso 1 1 calc R U . . .
C8 C 0.42683(9) 0.1483(3) 0.47493(17) 0.0331(5) Uani 1 1 d . . . . .
C9 C 0.41252(10) 0.0733(3) 0.39838(18) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.424030 -0.014503 0.398043 0.044 Uiso 1 1 calc R U . . .
C10 C 0.42235(10) 0.3513(3) 0.55135(18) 0.0395(6) Uani 1 1 d . . . . .
H10 H 0.410331 0.438422 0.551856 0.047 Uiso 1 1 calc R U . . .
C14 C 0.41200(9) 0.3793(3) 0.22670(16) 0.0315(5) Uani 1 1 d . . . . .
C13 C 0.45716(10) 0.0955(3) 0.55208(19) 0.0414(7) Uani 1 1 d . . . . .
H13 H 0.469413 0.008243 0.553425 0.050 Uiso 1 1 calc R U . . .
C12 C 0.46943(12) 0.1682(3) 0.6258(2) 0.0505(8) Uani 1 1 d . . . . .
H12 H 0.490140 0.130867 0.677569 0.061 Uiso 1 1 calc R U . . .
C11 C 0.45173(12) 0.2968(3) 0.6255(2) 0.0489(7) Uani 1 1 d . . . . .
H11 H 0.460208 0.346023 0.676907 0.059 Uiso 1 1 calc R U . . .
C16 C 0.42343(9) 0.3007(2) -0.05967(18) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.415679 0.305314 -0.119254 0.038 Uiso 1 1 calc R U . . .
C15 C 0.43380(9) 0.1356(3) 0.22836(18) 0.0362(6) Uani 1 1 d . . . . .
C17 C 0.46596(9) 0.3225(3) 0.00259(19) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.493567 0.344583 -0.005061 0.043 Uiso 1 1 calc R U . . .
C18 C 0.46045(8) 0.3055(2) 0.07919(18) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.484460 0.314815 0.133543 0.038 Uiso 1 1 calc R U . . .
C19 C 0.29192(8) 0.4403(2) -0.08170(16) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.282138 0.449125 -0.141568 0.033 Uiso 1 1 calc R U . . .
C20 C 0.27979(8) 0.5209(3) -0.02897(16) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.259695 0.595861 -0.044488 0.037 Uiso 1 1 calc R U . . .
C21 C 0.30312(8) 0.4700(2) 0.05270(16) 0.0288(5) Uani 1 1 d . . . . .
H21 H 0.301443 0.507028 0.102859 0.035 Uiso 1 1 calc R U . . .
C22 C 0.31380(9) 0.0105(3) -0.08701(19) 0.0364(6) Uani 1 1 d . . . . .
H22 H 0.300403 0.013384 -0.147293 0.044 Uiso 1 1 calc R U . . .
C25 C 0.34545(8) 0.2436(2) -0.05757(16) 0.0275(5) Uani 1 1 d . . . . .
H25 H 0.335592 0.246612 -0.120742 0.033 Uiso 1 1 calc R U . . .
C24 C 0.33778(9) -0.0530(3) 0.0462(2) 0.0366(6) Uani 1 1 d . . . . .
H24 H 0.343772 -0.107731 0.094844 0.044 Uiso 1 1 calc R U . . .
C23 C 0.31478(9) -0.0962(3) -0.0370(2) 0.0399(7) Uani 1 1 d . . . . .
H23 H 0.302314 -0.182624 -0.055099 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C14 1.958(3) . ?
Mo1 C15 1.961(3) . ?
Mo1 C2 2.190(2) . ?
Mo1 N1 2.201(2) . ?
Mo1 N3 2.264(2) . ?
Mo1 N5 2.265(2) . ?
Mo1 C3 2.380(3) . ?
Mo1 C1 2.419(3) . ?
F1 B1 1.379(4) . ?
F2 B1 1.378(4) . ?
F3 B1 1.374(4) . ?
F4 B1 1.356(4) . ?
C2 C1 1.404(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9865 . ?
N3 C21 1.334(3) . ?
N3 N4 1.364(3) . ?
C3 C4 1.471(4) . ?
C3 H3 1.0254 . ?
N4 C19 1.351(3) . ?
N4 C25 1.444(3) . ?
C4 C9 1.367(4) . ?
C4 C5 1.435(4) . ?
O1 C14 1.155(3) . ?
O2 C15 1.147(3) . ?
N1 C18 1.339(3) . ?
N1 N2 1.362(3) . ?
N2 C16 1.355(3) . ?
N2 C25 1.454(3) . ?
N5 C24 1.337(3) . ?
N5 N6 1.365(3) . ?
C5 C6 1.361(4) . ?
C5 C1 1.474(4) . ?
C1 H1 1.0000 . ?
C7 C10 1.406(4) . ?
C7 C6 1.426(4) . ?
C7 C8 1.435(4) . ?
N6 C22 1.357(3) . ?
N6 C25 1.437(3) . ?
C6 H6 0.9500 . ?
C8 C13 1.400(4) . ?
C8 C9 1.420(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(4) . ?
C10 H10 0.9500 . ?
C13 C12 1.372(4) . ?
C13 H13 0.9500 . ?
C12 C11 1.399(5) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.358(4) . ?
C22 H22 0.9500 . ?
C25 H25 1.0000 . ?
C24 C23 1.391(4) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?

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
C14 Mo1 C15 80.33(11) . . ?
C14 Mo1 C2 106.19(11) . . ?
C15 Mo1 C2 102.93(12) . . ?
C14 Mo1 N1 91.41(9) . . ?
C15 Mo1 N1 90.09(10) . . ?
C2 Mo1 N1 159.51(9) . . ?
C14 Mo1 N3 96.26(9) . . ?
C15 Mo1 N3 168.43(10) . . ?
C2 Mo1 N3 88.63(10) . . ?
N1 Mo1 N3 78.90(7) . . ?
C14 Mo1 N5 169.56(9) . . ?
C15 Mo1 N5 99.67(10) . . ?
C2 Mo1 N5 84.05(9) . . ?
N1 Mo1 N5 78.15(7) . . ?
N3 Mo1 N5 81.67(7) . . ?
C14 Mo1 C3 105.42(10) . . ?
C15 Mo1 C3 67.79(11) . . ?
C2 Mo1 C3 35.73(11) . . ?
N1 Mo1 C3 148.82(9) . . ?
N3 Mo1 C3 123.73(9) . . ?
N5 Mo1 C3 84.04(9) . . ?
C14 Mo1 C1 72.27(11) . . ?
C15 Mo1 C1 105.38(10) . . ?
C2 Mo1 C1 35.03(11) . . ?
N1 Mo1 C1 154.81(9) . . ?
N3 Mo1 C1 83.84(8) . . ?
N5 Mo1 C1 117.46(9) . . ?
C3 Mo1 C1 56.23(10) . . ?
F4 B1 F3 109.9(3) . . ?
F4 B1 F2 107.5(3) . . ?
F3 B1 F2 109.1(3) . . ?
F4 B1 F1 111.8(3) . . ?
F3 B1 F1 109.1(2) . . ?
F2 B1 F1 109.4(3) . . ?
C1 C2 C3 106.8(2) . . ?
C1 C2 Mo1 81.41(16) . . ?
C3 C2 Mo1 79.47(16) . . ?
C1 C2 H2 129.4 . . ?
C3 C2 H2 123.8 . . ?
Mo1 C2 H2 107.4 . . ?
C21 N3 N4 104.62(19) . . ?
C21 N3 Mo1 134.86(16) . . ?
N4 N3 Mo1 120.19(14) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Mo1 64.80(15) . . ?
C4 C3 Mo1 105.91(16) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 H3 123.9 . . ?
Mo1 C3 H3 112.8 . . ?
C19 N4 N3 111.61(19) . . ?
C19 N4 C25 128.4(2) . . ?
N3 N4 C25 119.73(19) . . ?
C9 C4 C5 121.1(3) . . ?
C9 C4 C3 132.8(3) . . ?
C5 C4 C3 106.1(2) . . ?
C18 N1 N2 104.8(2) . . ?
C18 N1 Mo1 134.00(18) . . ?
N2 N1 Mo1 121.18(14) . . ?
C16 N2 N1 111.6(2) . . ?
C16 N2 C25 128.2(2) . . ?
N1 N2 C25 120.23(19) . . ?
C24 N5 N6 104.2(2) . . ?
C24 N5 Mo1 136.4(2) . . ?
N6 N5 Mo1 119.00(15) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 C1 132.7(3) . . ?
C4 C5 C1 106.5(2) . . ?
C2 C1 C5 107.6(2) . . ?
C2 C1 Mo1 63.56(14) . . ?
C5 C1 Mo1 105.51(16) . . ?
C2 C1 H1 121.9 . . ?
C5 C1 H1 121.9 . . ?
Mo1 C1 H1 121.9 . . ?
C10 C7 C6 121.9(2) . . ?
C10 C7 C8 118.5(2) . . ?
C6 C7 C8 119.5(2) . . ?
C22 N6 N5 111.7(2) . . ?
C22 N6 C25 127.5(2) . . ?
N5 N6 C25 120.7(2) . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C13 C8 C9 121.8(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 119.6(2) . . ?
C4 C9 C8 119.4(2) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C7 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C7 C10 H10 119.3 . . ?
O1 C14 Mo1 176.1(2) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C16 C17 106.7(2) . . ?
N2 C16 H16 126.7 . . ?
C17 C16 H16 126.7 . . ?
O2 C15 Mo1 174.3(3) . . ?
C16 C17 C18 105.9(2) . . ?
C16 C17 H17 127.0 . . ?
C18 C17 H17 127.0 . . ?
N1 C18 C17 111.0(2) . . ?
N1 C18 H18 124.5 . . ?
C17 C18 H18 124.5 . . ?
N4 C19 C20 107.1(2) . . ?
N4 C19 H19 126.5 . . ?
C20 C19 H19 126.5 . . ?
C19 C20 C21 105.6(2) . . ?
C19 C20 H20 127.2 . . ?
C21 C20 H20 127.2 . . ?
N3 C21 C20 111.1(2) . . ?
N3 C21 H21 124.4 . . ?
C20 C21 H21 124.4 . . ?
N6 C22 C23 106.8(3) . . ?
N6 C22 H22 126.6 . . ?
C23 C22 H22 126.6 . . ?
N6 C25 N4 111.55(19) . . ?
N6 C25 N2 110.8(2) . . ?
N4 C25 N2 109.70(19) . . ?
N6 C25 H25 108.2 . . ?
N4 C25 H25 108.2 . . ?
N2 C25 H25 108.2 . . ?
N5 C24 C23 111.5(3) . . ?
N5 C24 H24 124.3 . . ?
C23 C24 H24 124.3 . . ?
C22 C23 C24 105.9(2) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 H23 127.1 . . ?

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 C2 C3 C4 22.0(3) . . . . ?
Mo1 C2 C3 C4 99.58(19) . . . . ?
C1 C2 C3 Mo1 -77.60(18) . . . . ?
C21 N3 N4 C19 0.5(3) . . . . ?
Mo1 N3 N4 C19 -173.88(15) . . . . ?
C21 N3 N4 C25 174.9(2) . . . . ?
Mo1 N3 N4 C25 0.5(3) . . . . ?
C2 C3 C4 C9 168.8(3) . . . . ?
Mo1 C3 C4 C9 -123.1(3) . . . . ?
C2 C3 C4 C5 -12.5(3) . . . . ?
Mo1 C3 C4 C5 55.6(2) . . . . ?
C18 N1 N2 C16 -0.4(3) . . . . ?
Mo1 N1 N2 C16 179.59(15) . . . . ?
C18 N1 N2 C25 -178.5(2) . . . . ?
Mo1 N1 N2 C25 1.4(3) . . . . ?
C9 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C5 C6 179.0(2) . . . . ?
C9 C4 C5 C1 177.5(2) . . . . ?
C3 C4 C5 C1 -1.4(3) . . . . ?
C3 C2 C1 C5 -22.8(3) . . . . ?
Mo1 C2 C1 C5 -98.95(18) . . . . ?
C3 C2 C1 Mo1 76.20(18) . . . . ?
C6 C5 C1 C2 -165.5(3) . . . . ?
C4 C5 C1 C2 14.9(3) . . . . ?
C6 C5 C1 Mo1 127.9(3) . . . . ?
C4 C5 C1 Mo1 -51.8(2) . . . . ?
C24 N5 N6 C22 1.1(3) . . . . ?
Mo1 N5 N6 C22 -172.43(16) . . . . ?
C24 N5 N6 C25 -176.3(2) . . . . ?
Mo1 N5 N6 C25 10.2(3) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C1 C5 C6 C7 179.6(3) . . . . ?
C10 C7 C6 C5 -176.3(3) . . . . ?
C8 C7 C6 C5 3.0(4) . . . . ?
C10 C7 C8 C13 -2.1(4) . . . . ?
C6 C7 C8 C13 178.5(2) . . . . ?
C10 C7 C8 C9 177.0(2) . . . . ?
C6 C7 C8 C9 -2.3(4) . . . . ?
C5 C4 C9 C8 2.8(4) . . . . ?
C3 C4 C9 C8 -178.7(3) . . . . ?
C13 C8 C9 C4 178.5(3) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C6 C7 C10 C11 -178.9(3) . . . . ?
C8 C7 C10 C11 1.8(4) . . . . ?
C9 C8 C13 C12 -178.0(3) . . . . ?
C7 C8 C13 C12 1.2(4) . . . . ?
C8 C13 C12 C11 0.2(5) . . . . ?
C7 C10 C11 C12 -0.5(5) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
N1 N2 C16 C17 0.5(3) . . . . ?
C25 N2 C16 C17 178.4(2) . . . . ?
N2 C16 C17 C18 -0.4(3) . . . . ?
N2 N1 C18 C17 0.1(3) . . . . ?
Mo1 N1 C18 C17 -179.82(17) . . . . ?
C16 C17 C18 N1 0.1(3) . . . . ?
N3 N4 C19 C20 -0.9(3) . . . . ?
C25 N4 C19 C20 -174.7(2) . . . . ?
N4 C19 C20 C21 0.9(3) . . . . ?
N4 N3 C21 C20 0.1(3) . . . . ?
Mo1 N3 C21 C20 173.23(17) . . . . ?
C19 C20 C21 N3 -0.7(3) . . . . ?
N5 N6 C22 C23 -0.7(3) . . . . ?
C25 N6 C22 C23 176.5(2) . . . . ?
C22 N6 C25 N4 114.5(3) . . . . ?
N5 N6 C25 N4 -68.6(3) . . . . ?
C22 N6 C25 N2 -123.0(3) . . . . ?
N5 N6 C25 N2 53.9(3) . . . . ?
C19 N4 C25 N6 -125.2(3) . . . . ?
N3 N4 C25 N6 61.5(3) . . . . ?
C19 N4 C25 N2 111.7(3) . . . . ?
N3 N4 C25 N2 -61.7(3) . . . . ?
C16 N2 C25 N6 120.2(3) . . . . ?
N1 N2 C25 N6 -62.0(3) . . . . ?
C16 N2 C25 N4 -116.2(3) . . . . ?
N1 N2 C25 N4 61.6(3) . . . . ?
N6 N5 C24 C23 -1.0(3) . . . . ?
Mo1 N5 C24 C23 170.73(18) . . . . ?
N6 C22 C23 C24 0.1(3) . . . . ?
N5 C24 C23 C22 0.6(3) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.067

