# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dv122_0ma
_database_code_depnum_ccdc_archive 'CCDC 2120343'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H24 B2 Br2 N6, C2 H4 Cl4'
_chemical_formula_sum            'C16 H28 B2 Br2 Cl4 N6'
_chemical_formula_weight         627.68
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   22.646(2)
_cell_length_b                   12.3273(11)
_cell_length_c                   8.5158(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2377.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0781 after correction. The Ratio of minimum to maximum transmission is 0.8219. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker, D8-Venture, dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2489
_reflns_number_total             3090
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+3.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H9A(0.5) H9B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.59575(2) 0.41618(2) 0.27672(3) 0.01602(7) Uani 1 1 d . . . . .
Cl3 Cl 0.42207(4) 0.250000 0.22022(12) 0.0266(2) Uani 1 2 d S T P . .
Cl4 Cl 0.42317(6) 0.250000 0.56023(14) 0.0750(6) Uani 1 2 d S T P . .
N1 N 0.58774(9) 0.34228(17) 0.6055(2) 0.0131(4) Uani 1 1 d . . . . .
N3 N 0.69257(9) 0.34232(17) 0.4853(2) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.56866(12) 0.4482(2) 0.6641(3) 0.0171(5) Uani 1 1 d . . . . .
H1A H 0.531304 0.469385 0.612087 0.021 Uiso 1 1 calc R . . . .
H1B H 0.598886 0.503471 0.638579 0.021 Uiso 1 1 calc R . . . .
C2 C 0.55948(12) 0.4440(2) 0.8411(3) 0.0183(6) Uani 1 1 d . . . . .
H2A H 0.597852 0.433126 0.894542 0.022 Uiso 1 1 calc R . . . .
H2B H 0.542385 0.513337 0.878179 0.022 Uiso 1 1 calc R . . . .
C3 C 0.51819(12) 0.3514(2) 0.8803(3) 0.0183(5) Uani 1 1 d . . . . .
H3A H 0.515709 0.343015 0.995676 0.022 Uiso 1 1 calc R . . . .
H3B H 0.478140 0.368280 0.840497 0.022 Uiso 1 1 calc R . . . .
N2 N 0.53881(13) 0.250000 0.8103(3) 0.0135(6) Uani 1 2 d S T P . .
C4 C 0.57007(15) 0.250000 0.6757(4) 0.0129(7) Uani 1 2 d S T P . .
C5 C 0.71912(12) 0.4478(2) 0.5186(3) 0.0199(6) Uani 1 1 d . . . . .
H5A H 0.710568 0.468707 0.628543 0.024 Uiso 1 1 calc R . . . .
H5B H 0.701659 0.503404 0.448694 0.024 Uiso 1 1 calc R . . . .
C6 C 0.78540(12) 0.4437(2) 0.4937(3) 0.0227(6) Uani 1 1 d . . . . .
H6A H 0.794155 0.433306 0.380790 0.027 Uiso 1 1 calc R . . . .
H6B H 0.803456 0.512901 0.527764 0.027 Uiso 1 1 calc R . . . .
C7 C 0.81104(12) 0.3512(2) 0.5872(3) 0.0215(6) Uani 1 1 d . . . . .
H7A H 0.853729 0.344308 0.564133 0.026 Uiso 1 1 calc R . . . .
H7B H 0.806468 0.365994 0.700782 0.026 Uiso 1 1 calc R . . . .
N4 N 0.78095(13) 0.250000 0.5472(4) 0.0162(6) Uani 1 2 d S T P . .
C8 C 0.72333(15) 0.250000 0.5069(4) 0.0126(7) Uani 1 2 d S T P . .
C10 C 0.46578(17) 0.250000 0.3925(5) 0.0262(9) Uani 1 2 d S T P . .
H10A H 0.491500 0.185065 0.392549 0.031 Uiso 0.5 1 calc R . . . .
H10B H 0.491500 0.314935 0.392549 0.031 Uiso 0.5 1 calc R . . . .
B1 B 0.62655(12) 0.3195(2) 0.4626(3) 0.0115(5) Uani 1 1 d . . . . .
Cl1 Cl 0.78626(5) 0.250000 1.12192(12) 0.0303(2) Uani 1 2 d S T P . .
Cl2 Cl 0.69391(5) 0.250000 0.88567(12) 0.0315(3) Uani 1 2 d S T P . .
C9 C 0.70957(17) 0.250000 1.0891(4) 0.0207(8) Uani 1 2 d S T P . .
H9A H 0.691799 0.315002 1.138359 0.025 Uiso 0.5 1 calc R . . . .
H9B H 0.691799 0.184998 1.138359 0.025 Uiso 0.5 1 calc R . . . .


_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
Br1 B1 2.101(3) . ?
Cl3 C10 1.770(4) . ?
Cl4 C10 1.724(4) . ?
N1 C1 1.463(3) . ?
N1 C4 1.346(3) . ?
N1 B1 1.527(3) . ?
N3 C5 1.461(3) . ?
N3 C8 1.347(3) . ?
N3 B1 1.534(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N2 1.462(3) . ?
N2 C4 1.347(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N4 1.461(3) . ?
N4 C8 1.349(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
B1 B1 1.712(6) 7_565 ?
Cl1 C9 1.759(4) . ?
Cl2 C9 1.768(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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 B1 127.3(2) . . ?
C4 N1 C1 121.0(2) . . ?
C4 N1 B1 111.7(2) . . ?
C5 N3 B1 126.1(2) . . ?
C8 N3 C5 120.9(2) . . ?
C8 N3 B1 111.5(2) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.4(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 C1 109.2(2) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C3 C2 111.0(2) . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C3 N2 C3 117.6(3) . 7_565 ?
C4 N2 C3 120.96(14) . 7_565 ?
C4 N2 C3 120.96(14) . . ?
N1 C4 N1 115.4(3) 7_565 . ?
N1 C4 N2 122.30(15) . . ?
N1 C4 N2 122.30(15) 7_565 . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
N3 C5 C6 110.5(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.5(2) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
N4 C7 C6 110.1(2) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C7 N4 C7 117.2(3) . 7_565 ?
C8 N4 C7 120.68(15) . 7_565 ?
C8 N4 C7 120.68(15) . . ?
N3 C8 N3 115.3(3) 7_565 . ?
N3 C8 N4 122.34(16) . . ?
N3 C8 N4 122.34(16) 7_565 . ?
Cl3 C10 H10A 109.2 . . ?
Cl3 C10 H10B 109.2 . . ?
Cl4 C10 Cl3 112.0(2) . . ?
Cl4 C10 H10A 109.2 . . ?
Cl4 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N1 B1 Br1 107.73(16) . . ?
N1 B1 N3 115.3(2) . . ?
N1 B1 B1 100.62(13) . 7_565 ?
N3 B1 Br1 108.32(17) . . ?
N3 B1 B1 100.59(13) . 7_565 ?
B1 B1 Br1 124.58(8) 7_565 . ?
Cl1 C9 Cl2 110.7(2) . . ?
Cl1 C9 H9A 109.5 . . ?
Cl1 C9 H9B 109.5 . . ?
Cl2 C9 H9A 109.5 . . ?
Cl2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dv236_01
_database_code_depnum_ccdc_archive 'CCDC 2120345'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H24 B2 N8 S2'
_chemical_formula_sum            'C16 H24 B2 N8 S2'
_chemical_formula_weight         414.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   12.739(2)
_cell_length_b                   15.667(3)
_cell_length_c                   10.1279(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.214(7)
_cell_angle_gamma                90
_cell_volume                     2020.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.8065.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -1.00 0.0960
-1.00 0.00 -1.00 0.0420
1.00 0.00 1.00 0.0720
-1.00 -1.00 0.00 0.0510
1.00 1.00 0.00 0.0940
0.00 0.00 1.00 0.0880
0.00 0.00 -1.00 0.0750
0.00 -1.00 0.00 0.0710
0.00 1.00 0.00 0.0950
1.00 -1.00 2.00 0.0900
1.00 -2.00 0.00 0.0950
1.00 -1.00 1.00 0.0830
-1.00 2.00 0.00 0.0850
1.00 1.00 2.00 0.0910
-2.00 2.00 1.00 0.1060
2.00 0.00 1.00 0.0720
1.00 0.00 0.00 0.0740
-1.00 0.00 0.00 0.0600

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4127
_reflns_number_total             4620
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1820 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+7.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.854(4)
 0.146(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
3. Others
 Fixed Sof: H12A(0.55) H12B(0.55) H12C(0.45) H12D(0.45) H14A(0.55) H14B(0.55)
 H14C(0.45) H14D(0.45) C13(0.55) H13A(0.55) H13B(0.55) C13B(0.45) H13C(0.45)
 H13D(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C12(H12C,H12D),
 C14(H14A,H14B), C14(H14C,H14D), C13(H13A,H13B), C13B(H13C,H13D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.50508(17) 0.49490(11) 0.4584(2) 0.0326(4) Uani 1 1 d . . . . .
S2 S 0.4686(2) 0.81668(15) 0.1052(2) 0.0434(6) Uani 1 1 d . . . . .
N1 N 0.4042(5) 0.7559(4) 0.7050(7) 0.0278(13) Uani 1 1 d . . . . .
N2 N 0.3864(5) 0.8774(4) 0.5845(6) 0.0266(13) Uani 1 1 d . . . . .
N3 N 0.2650(6) 0.8495(4) 0.7484(7) 0.0326(15) Uani 1 1 d . . . . .
N4 N 0.6076(5) 0.7698(4) 0.6959(7) 0.0299(14) Uani 1 1 d . . . . .
N5 N 0.5871(5) 0.8899(4) 0.5744(7) 0.0280(14) Uani 1 1 d . . . . .
N6 N 0.7297(5) 0.8810(4) 0.7277(7) 0.0301(14) Uani 1 1 d . . . . .
N7 N 0.5086(6) 0.6586(4) 0.5641(7) 0.0293(13) Uani 1 1 d . . . . .
N8 N 0.4773(5) 0.8432(4) 0.3749(6) 0.0266(13) Uani 1 1 d . . . . .
C1 C 0.3503(6) 0.8281(5) 0.6814(8) 0.0264(14) Uani 1 1 d . . . . .
C2 C 0.3724(7) 0.6959(5) 0.8069(8) 0.0345(18) Uani 1 1 d . . . . .
H2A H 0.407239 0.710667 0.892148 0.041 Uiso 1 1 calc R U . . .
H2B H 0.393742 0.637286 0.782542 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2553(8) 0.7000(6) 0.8200(11) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.233327 0.662326 0.892954 0.051 Uiso 1 1 calc R U . . .
H3B H 0.220599 0.679788 0.737399 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2219(8) 0.7915(6) 0.8481(10) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.144342 0.795309 0.846302 0.049 Uiso 1 1 calc R U . . .
H4B H 0.247671 0.808541 0.937158 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2071(7) 0.9289(6) 0.7240(10) 0.0387(19) Uani 1 1 d . . . . .
H5A H 0.183178 0.952423 0.808941 0.046 Uiso 1 1 calc R U . . .
H5B H 0.144257 0.916801 0.667945 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2748(8) 0.9941(5) 0.6563(10) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.328947 1.016051 0.719130 0.046 Uiso 1 1 calc R U . . .
H6B H 0.231075 1.042748 0.625668 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3270(7) 0.9523(5) 0.5394(9) 0.0317(16) Uani 1 1 d . . . . .
H7A H 0.273012 0.934944 0.472990 0.038 Uiso 1 1 calc R U . . .
H7B H 0.374867 0.993539 0.497314 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6433(6) 0.8481(5) 0.6675(8) 0.0267(15) Uani 1 1 d . . . . .
C9 C 0.6648(7) 0.7153(5) 0.7882(10) 0.0374(19) Uani 1 1 d . . . . .
H9A H 0.716225 0.680638 0.739697 0.045 Uiso 1 1 calc R U . . .
H9B H 0.615108 0.675783 0.830737 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7225(7) 0.7679(6) 0.8948(9) 0.0366(18) Uani 1 1 d . . . . .
H10A H 0.671347 0.797565 0.951004 0.044 Uiso 1 1 calc R U . . .
H10B H 0.766408 0.730166 0.951668 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7914(7) 0.8329(5) 0.8250(10) 0.0378(19) Uani 1 1 d . . . . .
H11A H 0.822695 0.872675 0.890815 0.045 Uiso 1 1 calc R U . . .
H11B H 0.849274 0.802969 0.780611 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7712(7) 0.9638(6) 0.6885(10) 0.0382(19) Uani 1 1 d . . . . .
H12A H 0.848410 0.958891 0.682218 0.046 Uiso 0.55 1 calc R U P A 1
H12B H 0.756537 1.005499 0.759098 0.046 Uiso 0.55 1 calc R U P A 1
H12C H 0.802274 0.992902 0.766706 0.046 Uiso 0.45 1 calc R U P B 2
H12D H 0.827367 0.955313 0.623665 0.046 Uiso 0.45 1 calc R U P B 2
C14 C 0.6131(7) 0.9785(5) 0.5424(10) 0.0370(19) Uani 1 1 d . . . . .
H14A H 0.572017 1.017148 0.598888 0.044 Uiso 0.55 1 calc R U P C 1
H14B H 0.592357 0.990008 0.449302 0.044 Uiso 0.55 1 calc R U P C 1
H14C H 0.640251 0.980478 0.451560 0.044 Uiso 0.45 1 calc R U P D 2
H14D H 0.547920 1.012928 0.543383 0.044 Uiso 0.45 1 calc R U P D 2
C15 C 0.5074(6) 0.5907(5) 0.5205(7) 0.0255(14) Uani 1 1 d . . . . .
C16 C 0.4741(6) 0.8322(5) 0.2641(9) 0.0316(18) Uani 1 1 d . . . . .
B1 B 0.5024(7) 0.7496(5) 0.6202(9) 0.0277(16) Uani 1 1 d . . . . .
B2 B 0.4885(8) 0.8418(5) 0.5270(9) 0.0259(16) Uani 1 1 d . . . . .
C13 C 0.7290(12) 0.9981(9) 0.5618(18) 0.030(3) Uani 0.55 1 d . . P E 1
H13A H 0.768426 0.973065 0.488047 0.036 Uiso 0.55 1 calc R U P E 1
H13B H 0.739541 1.060700 0.560018 0.036 Uiso 0.55 1 calc R U P E 1
C13B C 0.689(2) 1.0169(15) 0.630(2) 0.048(5) Uani 0.45 1 d . . P E 2
H13C H 0.650339 1.043396 0.703530 0.058 Uiso 0.45 1 calc R U P E 2
H13D H 0.723372 1.063677 0.581821 0.058 Uiso 0.45 1 calc R U P E 2


_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
S1 C15 1.627(7) . ?
S2 C16 1.627(9) . ?
N1 C1 1.342(10) . ?
N1 C2 1.460(10) . ?
N1 B1 1.536(11) . ?
N2 C1 1.338(10) . ?
N2 C7 1.464(10) . ?
N2 B2 1.540(11) . ?
N3 C1 1.336(10) . ?
N3 C4 1.473(11) . ?
N3 C5 1.465(11) . ?
N4 C8 1.343(10) . ?
N4 C9 1.450(11) . ?
N4 B1 1.562(11) . ?
N5 C8 1.342(11) . ?
N5 C14 1.465(10) . ?
N5 B2 1.534(11) . ?
N6 C8 1.349(10) . ?
N6 C11 1.457(12) . ?
N6 C12 1.459(10) . ?
N7 C15 1.152(10) . ?
N7 B1 1.538(10) . ?
N8 C16 1.135(10) . ?
N8 B2 1.545(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.503(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.48(2) . ?
C12 C13B 1.45(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.517(17) . ?
C14 C13B 1.43(3) . ?
B1 B2 1.733(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?

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 C2 121.4(7) . . ?
C1 N1 B1 112.0(6) . . ?
C2 N1 B1 126.5(7) . . ?
C1 N2 C7 120.5(7) . . ?
C1 N2 B2 112.0(6) . . ?
C7 N2 B2 127.4(6) . . ?
C1 N3 C4 120.9(7) . . ?
C1 N3 C5 122.6(7) . . ?
C5 N3 C4 116.5(7) . . ?
C8 N4 C9 120.6(7) . . ?
C8 N4 B1 111.7(7) . . ?
C9 N4 B1 127.7(7) . . ?
C8 N5 C14 119.9(7) . . ?
C8 N5 B2 113.6(6) . . ?
C14 N5 B2 125.7(7) . . ?
C8 N6 C11 122.2(7) . . ?
C8 N6 C12 120.9(7) . . ?
C11 N6 C12 116.7(7) . . ?
C15 N7 B1 176.3(8) . . ?
C16 N8 B2 170.0(8) . . ?
N2 C1 N1 115.8(7) . . ?
N3 C1 N1 122.6(7) . . ?
N3 C1 N2 121.6(7) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 109.0(8) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.8(8) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N3 C4 C3 110.1(7) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.1(7) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 109.0(7) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
N2 C7 C6 109.5(7) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 N6 121.9(8) . . ?
N5 C8 N4 114.8(7) . . ?
N5 C8 N6 123.3(7) . . ?
N4 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
N4 C9 C10 111.4(7) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 C9 107.7(8) . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
N6 C11 C10 110.5(7) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N6 C12 H12A 108.4 . . ?
N6 C12 H12B 108.4 . . ?
N6 C12 H12C 109.5 . . ?
N6 C12 H12D 109.5 . . ?
N6 C12 C13 115.6(9) . . ?
H12A C12 H12B 107.4 . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C13B C12 N6 110.9(12) . . ?
C13B C12 H12C 109.5 . . ?
C13B C12 H12D 109.5 . . ?
N5 C14 H14A 109.0 . . ?
N5 C14 H14B 109.0 . . ?
N5 C14 H14C 108.7 . . ?
N5 C14 H14D 108.7 . . ?
N5 C14 C13 112.7(9) . . ?
H14A C14 H14B 107.8 . . ?
H14C C14 H14D 107.6 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13B C14 N5 114.3(12) . . ?
C13B C14 H14C 108.7 . . ?
C13B C14 H14D 108.7 . . ?
N7 C15 S1 179.6(8) . . ?
N8 C16 S2 179.6(8) . . ?
N1 B1 N4 114.4(7) . . ?
N1 B1 N7 108.4(6) . . ?
N1 B1 B2 100.1(6) . . ?
N4 B1 B2 100.1(6) . . ?
N7 B1 N4 108.6(6) . . ?
N7 B1 B2 125.3(7) . . ?
N2 B2 N8 108.2(7) . . ?
N2 B2 B1 100.0(6) . . ?
N5 B2 N2 113.4(6) . . ?
N5 B2 N8 111.3(6) . . ?
N5 B2 B1 99.5(6) . . ?
N8 B2 B1 124.1(7) . . ?
C12 C13 C14 111.9(10) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C12 C13B H13C 107.6 . . ?
C12 C13B H13D 107.6 . . ?
C14 C13B C12 118.9(17) . . ?
C14 C13B H13C 107.6 . . ?
C14 C13B H13D 107.6 . . ?
H13C C13B H13D 107.0 . . ?

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
N1 C2 C3 C4 -55.6(10) . . . . ?
N1 B1 B2 N2 0.7(7) . . . . ?
N1 B1 B2 N5 116.7(6) . . . . ?
N1 B1 B2 N8 -119.4(8) . . . . ?
N3 C5 C6 C7 48.9(11) . . . . ?
N4 C9 C10 C11 -54.4(10) . . . . ?
N4 B1 B2 N2 -116.5(6) . . . . ?
N4 B1 B2 N5 -0.5(7) . . . . ?
N4 B1 B2 N8 123.4(8) . . . . ?
N5 C14 C13 C12 -45.4(14) . . . . ?
N5 C14 C13B C12 33(2) . . . . ?
N6 C12 C13 C14 37.6(14) . . . . ?
N6 C12 C13B C14 -41(2) . . . . ?
N7 B1 B2 N2 121.9(8) . . . . ?
N7 B1 B2 N5 -122.1(8) . . . . ?
N7 B1 B2 N8 1.8(12) . . . . ?
C1 N1 C2 C3 30.5(11) . . . . ?
C1 N1 B1 N4 103.2(8) . . . . ?
C1 N1 B1 N7 -135.5(7) . . . . ?
C1 N1 B1 B2 -2.9(8) . . . . ?
C1 N2 C7 C6 36.1(10) . . . . ?
C1 N2 B2 N5 -103.4(7) . . . . ?
C1 N2 B2 N8 132.7(7) . . . . ?
C1 N2 B2 B1 1.6(8) . . . . ?
C1 N3 C4 C3 -23.5(12) . . . . ?
C1 N3 C5 C6 -20.9(12) . . . . ?
C2 N1 C1 N2 -179.2(7) . . . . ?
C2 N1 C1 N3 -0.1(12) . . . . ?
C2 N1 B1 N4 -72.9(9) . . . . ?
C2 N1 B1 N7 48.4(10) . . . . ?
C2 N1 B1 B2 -179.0(7) . . . . ?
C2 C3 C4 N3 52.7(11) . . . . ?
C4 N3 C1 N1 -3.5(12) . . . . ?
C4 N3 C1 N2 175.5(8) . . . . ?
C4 N3 C5 C6 161.6(8) . . . . ?
C5 N3 C1 N1 179.1(8) . . . . ?
C5 N3 C1 N2 -1.9(12) . . . . ?
C5 N3 C4 C3 154.1(8) . . . . ?
C5 C6 C7 N2 -56.1(10) . . . . ?
C7 N2 C1 N1 172.7(7) . . . . ?
C7 N2 C1 N3 -6.4(12) . . . . ?
C7 N2 B2 N5 80.3(10) . . . . ?
C7 N2 B2 N8 -43.6(10) . . . . ?
C7 N2 B2 B1 -174.6(7) . . . . ?
C8 N4 C9 C10 31.3(11) . . . . ?
C8 N4 B1 N1 -103.1(8) . . . . ?
C8 N4 B1 N7 135.7(7) . . . . ?
C8 N4 B1 B2 2.9(8) . . . . ?
C8 N5 C14 C13 30.6(13) . . . . ?
C8 N5 C14 C13B -8.9(17) . . . . ?
C8 N5 B2 N2 103.3(8) . . . . ?
C8 N5 B2 N8 -134.5(7) . . . . ?
C8 N5 B2 B1 -2.0(8) . . . . ?
C8 N6 C11 C10 -27.6(11) . . . . ?
C8 N6 C12 C13 -13.8(13) . . . . ?
C8 N6 C12 C13B 25.7(16) . . . . ?
C9 N4 C8 N5 175.9(7) . . . . ?
C9 N4 C8 N6 -3.5(12) . . . . ?
C9 N4 B1 N1 76.3(10) . . . . ?
C9 N4 B1 N7 -44.9(11) . . . . ?
C9 N4 B1 B2 -177.7(8) . . . . ?
C9 C10 C11 N6 52.0(10) . . . . ?
C11 N6 C8 N4 1.6(12) . . . . ?
C11 N6 C8 N5 -177.7(7) . . . . ?
C11 N6 C12 C13 160.6(9) . . . . ?
C11 N6 C12 C13B -159.9(13) . . . . ?
C12 N6 C8 N4 175.6(8) . . . . ?
C12 N6 C8 N5 -3.7(12) . . . . ?
C12 N6 C11 C10 158.1(8) . . . . ?
C14 N5 C8 N4 175.1(7) . . . . ?
C14 N5 C8 N6 -5.6(12) . . . . ?
C14 N5 B2 N2 -66.8(10) . . . . ?
C14 N5 B2 N8 55.4(10) . . . . ?
C14 N5 B2 B1 -172.1(7) . . . . ?
B1 N1 C1 N2 4.4(10) . . . . ?
B1 N1 C1 N3 -176.5(7) . . . . ?
B1 N1 C2 C3 -153.7(8) . . . . ?
B1 N4 C8 N5 -4.7(10) . . . . ?
B1 N4 C8 N6 176.0(7) . . . . ?
B1 N4 C9 C10 -148.1(8) . . . . ?
B2 N2 C1 N1 -3.9(10) . . . . ?
B2 N2 C1 N3 177.1(7) . . . . ?
B2 N2 C7 C6 -148.0(8) . . . . ?
B2 N5 C8 N4 4.3(10) . . . . ?
B2 N5 C8 N6 -176.3(7) . . . . ?
B2 N5 C14 C13 -159.9(9) . . . . ?
B2 N5 C14 C13B 160.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.854(4)
2 0.146(4)

####################################################################### 
# 
# 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_dv237_0ma_tw
_database_code_depnum_ccdc_archive 'CCDC 2120346'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H24 B2 N12'
_chemical_formula_sum            'C14 H24 B2 N12'
_chemical_formula_weight         382.07
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.8187(18)
_cell_length_b                   13.1616(15)
_cell_length_c                   8.5854(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.123(3)
_cell_angle_gamma                90
_cell_volume                     1764.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0981 after correction.
The Ratio of minimum to maximum transmission is 0.8656.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4563
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3779
_reflns_number_total             4563
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+8.0242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2297
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.683(4)
 0.317(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34314(19) 0.0161(2) 0.2663(4) 0.0134(6) Uani 1 1 d . . . . .
N2 N 0.21010(19) 0.0609(2) 0.1465(4) 0.0135(6) Uani 1 1 d . . . . .
N3 N 0.32889(19) 0.1106(2) 0.0304(4) 0.0143(6) Uani 1 1 d . . . . .
N4 N 0.28282(19) -0.1455(2) 0.3861(4) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.15254(19) -0.1064(2) 0.2508(4) 0.0127(6) Uani 1 1 d . . . . .
N6 N 0.1893(2) -0.2789(2) 0.2896(4) 0.0151(6) Uani 1 1 d . . . . .
N7 N 0.3305(2) 0.0030(3) 0.5593(4) 0.0153(6) Uani 1 1 d . . . . .
N8 N 0.3661(2) 0.0841(2) 0.5818(4) 0.0146(6) Uani 1 1 d . . . . .
N9 N 0.4013(2) 0.1593(3) 0.6134(4) 0.0230(8) Uani 1 1 d . . . . .
N10 N 0.1165(2) 0.0664(3) 0.3529(4) 0.0164(7) Uani 1 1 d . . . . .
N11 N 0.1065(2) 0.0665(2) 0.4884(4) 0.0165(7) Uani 1 1 d . . . . .
N12 N 0.0912(3) 0.0731(3) 0.6129(5) 0.0280(9) Uani 1 1 d . . . . .
C1 C 0.2949(2) 0.0637(3) 0.1448(4) 0.0123(7) Uani 1 1 d . . . . .
C2 C 0.4354(2) 0.0082(3) 0.2751(4) 0.0148(7) Uani 1 1 d . . . . .
H2A H 0.449627 -0.054741 0.221793 0.018 Uiso 1 1 calc R U . . .
H2B H 0.462814 0.004623 0.386934 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4695(2) 0.0995(3) 0.1969(5) 0.0158(7) Uani 1 1 d . . . . .
H3A H 0.531524 0.090897 0.195000 0.019 Uiso 1 1 calc R U . . .
H3B H 0.461462 0.161847 0.257372 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4216(2) 0.1093(3) 0.0292(5) 0.0157(7) Uani 1 1 d . . . . .
H4A H 0.438981 0.172737 -0.018907 0.019 Uiso 1 1 calc R U . . .
H4B H 0.436341 0.051357 -0.035060 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2745(2) 0.1593(3) -0.1015(5) 0.0161(7) Uani 1 1 d . . . . .
H5A H 0.258780 0.109647 -0.187838 0.019 Uiso 1 1 calc R U . . .
H5B H 0.305863 0.215970 -0.142203 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1942(2) 0.1994(3) -0.0466(5) 0.0170(7) Uani 1 1 d . . . . .
H6A H 0.209377 0.253913 0.032282 0.020 Uiso 1 1 calc R U . . .
H6B H 0.155019 0.228245 -0.137247 0.020 Uiso 1 1 calc R U . . .
C7 C 0.1502(2) 0.1131(3) 0.0258(5) 0.0163(7) Uani 1 1 d . . . . .
H7A H 0.101921 0.140360 0.073611 0.020 Uiso 1 1 calc R U . . .
H7B H 0.126801 0.064254 -0.057590 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2078(2) -0.1792(3) 0.3072(4) 0.0131(7) Uani 1 1 d . . . . .
C9 C 0.3534(2) -0.2156(3) 0.4371(5) 0.0181(8) Uani 1 1 d . . . . .
H9A H 0.389959 -0.188048 0.531946 0.022 Uiso 1 1 calc R U . . .
H9B H 0.388899 -0.222612 0.352603 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3192(3) -0.3185(3) 0.4745(5) 0.0183(8) Uani 1 1 d . . . . .
H10A H 0.367168 -0.367486 0.496445 0.022 Uiso 1 1 calc R U . . .
H10B H 0.291624 -0.313517 0.569946 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2553(3) -0.3560(3) 0.3383(5) 0.0189(8) Uani 1 1 d . . . . .
H11A H 0.285106 -0.372292 0.248325 0.023 Uiso 1 1 calc R U . . .
H11B H 0.228014 -0.418909 0.369279 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1120(3) -0.3124(3) 0.1868(5) 0.0186(8) Uani 1 1 d . . . . .
H12A H 0.094217 -0.379595 0.222250 0.022 Uiso 1 1 calc R U . . .
H12B H 0.123845 -0.319598 0.077547 0.022 Uiso 1 1 calc R U . . .
C13 C 0.0406(2) -0.2361(3) 0.1905(5) 0.0181(8) Uani 1 1 d . . . . .
H13A H 0.023211 -0.236055 0.296322 0.022 Uiso 1 1 calc R U . . .
H13B H -0.009697 -0.255539 0.112346 0.022 Uiso 1 1 calc R U . . .
C14 C 0.0705(2) -0.1304(3) 0.1528(5) 0.0167(8) Uani 1 1 d . . . . .
H14A H 0.076853 -0.126808 0.040039 0.020 Uiso 1 1 calc R U . . .
H14B H 0.027139 -0.079617 0.171930 0.020 Uiso 1 1 calc R U . . .
B1 B 0.2889(2) -0.0283(3) 0.3873(5) 0.0116(7) Uani 1 1 d . . . . .
B2 B 0.1874(2) 0.0028(3) 0.2906(5) 0.0116(7) 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
N1 C1 1.346(5) . ?
N1 C2 1.453(4) . ?
N1 B1 1.562(5) . ?
N2 C1 1.345(4) . ?
N2 C7 1.460(5) . ?
N2 B2 1.545(5) . ?
N3 C1 1.342(5) . ?
N3 C4 1.469(4) . ?
N3 C5 1.458(5) . ?
N4 C8 1.344(5) . ?
N4 C9 1.460(5) . ?
N4 B1 1.546(5) . ?
N5 C8 1.335(5) . ?
N5 C14 1.464(5) . ?
N5 B2 1.558(5) . ?
N6 C8 1.348(5) . ?
N6 C11 1.469(5) . ?
N6 C12 1.458(5) . ?
N7 N8 1.209(5) . ?
N7 B1 1.574(5) . ?
N8 N9 1.147(5) . ?
N10 N11 1.198(5) . ?
N10 B2 1.560(5) . ?
N11 N12 1.136(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.503(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 B2 1.735(6) . ?

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 C2 121.0(3) . . ?
C1 N1 B1 112.7(3) . . ?
C2 N1 B1 126.3(3) . . ?
C1 N2 C7 121.0(3) . . ?
C1 N2 B2 112.4(3) . . ?
C7 N2 B2 126.5(3) . . ?
C1 N3 C4 121.1(3) . . ?
C1 N3 C5 121.0(3) . . ?
C5 N3 C4 117.8(3) . . ?
C8 N4 C9 121.0(3) . . ?
C8 N4 B1 112.4(3) . . ?
C9 N4 B1 125.8(3) . . ?
C8 N5 C14 121.6(3) . . ?
C8 N5 B2 113.2(3) . . ?
C14 N5 B2 125.1(3) . . ?
C8 N6 C11 120.5(3) . . ?
C8 N6 C12 120.6(3) . . ?
C12 N6 C11 116.9(3) . . ?
N8 N7 B1 119.8(3) . . ?
N9 N8 N7 175.5(4) . . ?
N11 N10 B2 123.1(3) . . ?
N12 N11 N10 173.6(4) . . ?
N2 C1 N1 115.0(3) . . ?
N3 C1 N1 122.5(3) . . ?
N3 C1 N2 122.5(3) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.2(3) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 C4 109.1(3) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N3 C4 C3 110.0(3) . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
N3 C5 C6 109.4(3) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 C5 109.1(3) . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
N2 C7 C6 110.9(3) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 N6 122.4(3) . . ?
N5 C8 N4 114.9(3) . . ?
N5 C8 N6 122.6(3) . . ?
N4 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
N4 C9 C10 110.4(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(3) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N6 C11 C10 110.8(3) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N6 C12 H12A 109.7 . . ?
N6 C12 H12B 109.7 . . ?
N6 C12 C13 110.0(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C12 C13 C14 110.1(3) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N5 C14 C13 110.6(3) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N1 B1 N7 109.5(3) . . ?
N1 B1 B2 99.1(3) . . ?
N4 B1 N1 114.1(3) . . ?
N4 B1 N7 106.5(3) . . ?
N4 B1 B2 100.4(3) . . ?
N7 B1 B2 127.2(3) . . ?
N2 B2 N5 113.5(3) . . ?
N2 B2 N10 106.3(3) . . ?
N2 B2 B1 100.7(3) . . ?
N5 B2 N10 108.8(3) . . ?
N5 B2 B1 98.9(3) . . ?
N10 B2 B1 128.5(3) . . ?

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
N1 C2 C3 C4 -54.6(4) . . . . ?
N1 B1 B2 N2 -2.8(3) . . . . ?
N1 B1 B2 N5 113.4(3) . . . . ?
N1 B1 B2 N10 -123.8(4) . . . . ?
N3 C5 C6 C7 -55.5(4) . . . . ?
N4 C9 C10 C11 52.5(4) . . . . ?
N4 B1 B2 N2 -119.6(3) . . . . ?
N4 B1 B2 N5 -3.4(3) . . . . ?
N4 B1 B2 N10 119.5(4) . . . . ?
N6 C12 C13 C14 53.5(4) . . . . ?
N7 B1 B2 N2 120.3(4) . . . . ?
N7 B1 B2 N5 -123.5(4) . . . . ?
N7 B1 B2 N10 -0.7(6) . . . . ?
N8 N7 B1 N1 33.6(4) . . . . ?
N8 N7 B1 N4 157.5(3) . . . . ?
N8 N7 B1 B2 -85.1(5) . . . . ?
N11 N10 B2 N2 -151.7(4) . . . . ?
N11 N10 B2 N5 85.7(4) . . . . ?
N11 N10 B2 B1 -33.0(6) . . . . ?
C1 N1 C2 C3 30.6(5) . . . . ?
C1 N1 B1 N4 109.1(4) . . . . ?
C1 N1 B1 N7 -131.7(3) . . . . ?
C1 N1 B1 B2 3.3(4) . . . . ?
C1 N2 C7 C6 -23.9(5) . . . . ?
C1 N2 B2 N5 -102.9(3) . . . . ?
C1 N2 B2 N10 137.5(3) . . . . ?
C1 N2 B2 B1 1.8(4) . . . . ?
C1 N3 C4 C3 -28.0(5) . . . . ?
C1 N3 C5 C6 31.4(5) . . . . ?
C2 N1 C1 N2 176.6(3) . . . . ?
C2 N1 C1 N3 -3.5(5) . . . . ?
C2 N1 B1 N4 -69.9(5) . . . . ?
C2 N1 B1 N7 49.3(5) . . . . ?
C2 N1 B1 B2 -175.7(3) . . . . ?
C2 C3 C4 N3 53.2(4) . . . . ?
C4 N3 C1 N1 2.2(5) . . . . ?
C4 N3 C1 N2 -177.9(3) . . . . ?
C4 N3 C5 C6 -152.1(3) . . . . ?
C5 N3 C1 N1 178.5(3) . . . . ?
C5 N3 C1 N2 -1.5(6) . . . . ?
C5 N3 C4 C3 155.5(3) . . . . ?
C5 C6 C7 N2 52.2(4) . . . . ?
C7 N2 C1 N1 177.3(3) . . . . ?
C7 N2 C1 N3 -2.7(6) . . . . ?
C7 N2 B2 N5 80.2(4) . . . . ?
C7 N2 B2 N10 -39.4(5) . . . . ?
C7 N2 B2 B1 -175.0(3) . . . . ?
C8 N4 C9 C10 -31.7(5) . . . . ?
C8 N4 B1 N1 -101.4(4) . . . . ?
C8 N4 B1 N7 137.6(3) . . . . ?
C8 N4 B1 B2 3.6(4) . . . . ?
C8 N5 C14 C13 27.1(5) . . . . ?
C8 N5 B2 N2 108.4(3) . . . . ?
C8 N5 B2 N10 -133.4(3) . . . . ?
C8 N5 B2 B1 2.6(4) . . . . ?
C8 N6 C11 C10 30.3(5) . . . . ?
C8 N6 C12 C13 -33.7(5) . . . . ?
C9 N4 C8 N5 -172.2(3) . . . . ?
C9 N4 C8 N6 9.2(5) . . . . ?
C9 N4 B1 N1 67.9(5) . . . . ?
C9 N4 B1 N7 -53.0(5) . . . . ?
C9 N4 B1 B2 172.9(3) . . . . ?
C9 C10 C11 N6 -51.9(4) . . . . ?
C11 N6 C8 N4 -8.3(6) . . . . ?
C11 N6 C8 N5 173.2(3) . . . . ?
C11 N6 C12 C13 161.8(3) . . . . ?
C12 N6 C8 N4 -172.2(3) . . . . ?
C12 N6 C8 N5 9.3(5) . . . . ?
C12 N6 C11 C10 -165.2(3) . . . . ?
C12 C13 C14 N5 -50.3(4) . . . . ?
C14 N5 C8 N4 175.6(3) . . . . ?
C14 N5 C8 N6 -5.8(5) . . . . ?
C14 N5 B2 N2 -67.6(4) . . . . ?
C14 N5 B2 N10 50.6(5) . . . . ?
C14 N5 B2 B1 -173.4(3) . . . . ?
B1 N1 C1 N2 -2.5(5) . . . . ?
B1 N1 C1 N3 177.5(3) . . . . ?
B1 N1 C2 C3 -150.4(3) . . . . ?
B1 N4 C8 N5 -2.2(4) . . . . ?
B1 N4 C8 N6 179.1(3) . . . . ?
B1 N4 C9 C10 159.7(3) . . . . ?
B2 N2 C1 N1 0.2(4) . . . . ?
B2 N2 C1 N3 -179.8(3) . . . . ?
B2 N2 C7 C6 152.7(3) . . . . ?
B2 N5 C8 N4 -0.5(4) . . . . ?
B2 N5 C8 N6 178.1(3) . . . . ?
B2 N5 C14 C13 -157.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.683(4)
2 0.317(4)

####################################################################### 
# 
# 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_dvnw_25_0m
_database_code_depnum_ccdc_archive 'CCDC 2120349'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 B2 Br F3 N6 O3 S, C H2 Cl2'
_chemical_formula_sum            'C16 H26 B2 Br Cl2 F3 N6 O3 S'
_chemical_formula_weight         611.92
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3122(4)
_cell_length_b                   10.8490(4)
_cell_length_c                   13.3508(6)
_cell_angle_alpha                77.930(2)
_cell_angle_beta                 84.754(2)
_cell_angle_gamma                67.245(2)
_cell_volume                     1216.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1305 before and 0.0713 after correction. The Ratio of minimum to maximum transmission is 0.7392. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker, D8-Venture Dual-Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6949
_reflns_number_total             7436
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.5638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C16(H16A,H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.08726(2) 0.23740(2) 0.93526(2) 0.01535(4) Uani 1 1 d . . . . .
S1 S 0.17864(3) 0.11022(3) 0.67508(2) 0.01320(6) Uani 1 1 d . . . . .
F1 F 0.12646(12) 0.01940(10) 0.52235(7) 0.0320(2) Uani 1 1 d . . . . .
F2 F 0.36382(11) -0.07261(10) 0.57200(7) 0.0311(2) Uani 1 1 d . . . . .
F3 F 0.27734(14) 0.13090(11) 0.48404(7) 0.0390(3) Uani 1 1 d . . . . .
O1 O 0.32582(10) 0.12488(9) 0.69547(7) 0.01421(16) Uani 1 1 d . . . . .
O2 O 0.15277(12) 0.00187(10) 0.74535(7) 0.02055(18) Uani 1 1 d . . . . .
O3 O 0.05024(11) 0.23661(10) 0.64820(8) 0.0245(2) Uani 1 1 d . . . . .
N1 N 0.40539(12) 0.23756(10) 0.92496(7) 0.01297(18) Uani 1 1 d . . . . .
N2 N 0.51976(11) 0.16510(10) 0.77871(8) 0.01262(17) Uani 1 1 d . . . . .
N3 N 0.67900(12) 0.12494(11) 0.91887(8) 0.01495(18) Uani 1 1 d . . . . .
N4 N 0.19849(12) 0.44459(10) 0.81452(7) 0.01308(18) Uani 1 1 d . . . . .
N5 N 0.30709(12) 0.36679(10) 0.66888(7) 0.01252(17) Uani 1 1 d . . . . .
N6 N 0.18651(12) 0.60316(10) 0.66192(8) 0.01473(19) Uani 1 1 d . . . . .
C1 C 0.53836(13) 0.17493(11) 0.87538(9) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.40956(15) 0.26356(13) 1.02725(9) 0.0175(2) Uani 1 1 d . . . . .
H2A H 0.314546 0.260992 1.065959 0.021 Uiso 1 1 calc R . . . .
H2B H 0.410912 0.355525 1.021784 0.021 Uiso 1 1 calc R . . . .
C3 C 0.55258(16) 0.15830(14) 1.08469(10) 0.0199(2) Uani 1 1 d . . . . .
H3A H 0.560576 0.183980 1.150282 0.024 Uiso 1 1 calc R . . . .
H3B H 0.543691 0.068192 1.100136 0.024 Uiso 1 1 calc R . . . .
C4 C 0.69618(15) 0.15085(14) 1.01947(10) 0.0189(2) Uani 1 1 d . . . . .
H4A H 0.711786 0.237682 1.011135 0.023 Uiso 1 1 calc R . . . .
H4B H 0.788790 0.076968 1.053801 0.023 Uiso 1 1 calc R . . . .
C5 C 0.82043(14) 0.07547(13) 0.85753(10) 0.0170(2) Uani 1 1 d . . . . .
H5A H 0.906272 0.008571 0.902296 0.020 Uiso 1 1 calc R . . . .
H5B H 0.851297 0.152367 0.824743 0.020 Uiso 1 1 calc R . . . .
C6 C 0.79244(14) 0.00920(13) 0.77602(10) 0.0187(2) Uani 1 1 d . . . . .
H6A H 0.772605 -0.073572 0.808623 0.022 Uiso 1 1 calc R . . . .
H6B H 0.885733 -0.017908 0.731207 0.022 Uiso 1 1 calc R . . . .
C7 C 0.65311(14) 0.10928(14) 0.71287(10) 0.0180(2) Uani 1 1 d . . . . .
H7A H 0.680238 0.184248 0.671055 0.022 Uiso 1 1 calc R . . . .
H7B H 0.625649 0.062677 0.665707 0.022 Uiso 1 1 calc R . . . .
C8 C 0.22884(13) 0.47474(11) 0.71385(9) 0.01209(19) Uani 1 1 d . . . . .
C9 C 0.11334(15) 0.55328(12) 0.87130(9) 0.0156(2) Uani 1 1 d . . . . .
H9A H 0.143503 0.522408 0.944234 0.019 Uiso 1 1 calc R . . . .
H9B H 0.000071 0.575795 0.867532 0.019 Uiso 1 1 calc R . . . .
C10 C 0.14965(16) 0.67879(12) 0.82644(10) 0.0182(2) Uani 1 1 d . . . . .
H10A H 0.086217 0.754422 0.861732 0.022 Uiso 1 1 calc R . . . .
H10B H 0.260956 0.659117 0.836468 0.022 Uiso 1 1 calc R . . . .
C11 C 0.11350(16) 0.71937(12) 0.71318(10) 0.0191(2) Uani 1 1 d . . . . .
H11A H -0.000677 0.755848 0.704027 0.023 Uiso 1 1 calc R . . . .
H11B H 0.151804 0.792170 0.681574 0.023 Uiso 1 1 calc R . . . .
C12 C 0.21114(17) 0.63610(13) 0.55139(10) 0.0205(2) Uani 1 1 d . . . . .
H12A H 0.300189 0.665903 0.538223 0.025 Uiso 1 1 calc R . . . .
H12B H 0.117468 0.712347 0.520496 0.025 Uiso 1 1 calc R . . . .
C13 C 0.24345(17) 0.51442(13) 0.50152(10) 0.0207(2) Uani 1 1 d . . . . .
H13A H 0.145945 0.499246 0.498109 0.025 Uiso 1 1 calc R . . . .
H13B H 0.283194 0.531911 0.430796 0.025 Uiso 1 1 calc R . . . .
C14 C 0.36298(15) 0.38932(12) 0.56362(9) 0.0169(2) Uani 1 1 d . . . . .
H14A H 0.381433 0.308878 0.532903 0.020 Uiso 1 1 calc R . . . .
H14B H 0.462796 0.402049 0.562838 0.020 Uiso 1 1 calc R . . . .
C15 C 0.24125(17) 0.04328(14) 0.55651(10) 0.0202(2) Uani 1 1 d . . . . .
B1 B 0.26373(15) 0.29036(13) 0.85517(9) 0.0117(2) Uani 1 1 d . . . . .
B2 B 0.34994(15) 0.23321(13) 0.74656(10) 0.0117(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59534(5) 0.45784(4) 0.78844(3) 0.03377(9) Uani 1 1 d . . . . .
Cl2 Cl 0.73858(5) 0.65487(4) 0.71009(3) 0.03275(9) Uani 1 1 d . . . . .
C16 C 0.76981(17) 0.48776(15) 0.77617(11) 0.0248(3) Uani 1 1 d . . . . .
H16A H 0.848263 0.421541 0.738540 0.030 Uiso 1 1 calc R . . . .
H16B H 0.811088 0.474293 0.845068 0.030 Uiso 1 1 calc R . . . .


_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
Br1 B1 2.0799(13) . ?
S1 O1 1.4943(9) . ?
S1 O2 1.4270(9) . ?
S1 O3 1.4293(10) . ?
S1 C15 1.8323(13) . ?
F1 C15 1.3306(15) . ?
F2 C15 1.3231(17) . ?
F3 C15 1.3250(15) . ?
O1 B2 1.5698(15) . ?
N1 C1 1.3493(15) . ?
N1 C2 1.4579(15) . ?
N1 B1 1.5341(16) . ?
N2 C1 1.3489(14) . ?
N2 C7 1.4570(15) . ?
N2 B2 1.5227(16) . ?
N3 C1 1.3433(15) . ?
N3 C4 1.4631(16) . ?
N3 C5 1.4604(16) . ?
N4 C8 1.3459(15) . ?
N4 C9 1.4609(14) . ?
N4 B1 1.5354(16) . ?
N5 C8 1.3479(14) . ?
N5 C14 1.4582(15) . ?
N5 B2 1.5280(16) . ?
N6 C8 1.3410(14) . ?
N6 C11 1.4605(15) . ?
N6 C12 1.4625(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5198(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5119(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5143(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5167(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5182(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5144(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5166(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5159(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 B2 1.7058(18) . ?
Cl1 C16 1.7633(15) . ?
Cl2 C16 1.7663(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
O1 S1 C15 97.86(6) . . ?
O2 S1 O1 112.73(6) . . ?
O2 S1 O3 118.78(6) . . ?
O2 S1 C15 104.12(6) . . ?
O3 S1 O1 114.14(6) . . ?
O3 S1 C15 106.08(6) . . ?
S1 O1 B2 129.69(7) . . ?
C1 N1 C2 120.67(10) . . ?
C1 N1 B1 111.47(9) . . ?
C2 N1 B1 127.35(10) . . ?
C1 N2 C7 121.39(10) . . ?
C1 N2 B2 111.97(9) . . ?
C7 N2 B2 126.25(10) . . ?
C1 N3 C4 120.48(10) . . ?
C1 N3 C5 120.37(10) . . ?
C5 N3 C4 117.28(10) . . ?
C8 N4 C9 120.27(10) . . ?
C8 N4 B1 111.71(9) . . ?
C9 N4 B1 128.03(9) . . ?
C8 N5 C14 119.27(10) . . ?
C8 N5 B2 111.39(9) . . ?
C14 N5 B2 128.30(9) . . ?
C8 N6 C11 121.61(10) . . ?
C8 N6 C12 122.60(10) . . ?
C11 N6 C12 115.79(10) . . ?
N2 C1 N1 115.00(10) . . ?
N3 C1 N1 122.77(11) . . ?
N3 C1 N2 122.23(11) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 110.98(10) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.21(10) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N3 C4 C3 110.10(10) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
N3 C5 C6 109.97(10) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C5 C6 C7 109.20(10) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N2 C7 C6 110.84(10) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 N5 115.36(10) . . ?
N6 C8 N4 122.51(10) . . ?
N6 C8 N5 122.12(10) . . ?
N4 C9 H9A 109.7 . . ?
N4 C9 H9B 109.7 . . ?
N4 C9 C10 109.91(10) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.24(10) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N6 C11 C10 111.03(10) . . ?
N6 C11 H11A 109.4 . . ?
N6 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N6 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
N6 C12 C13 111.34(10) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.40(11) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N5 C14 C13 109.77(10) . . ?
N5 C14 H14A 109.7 . . ?
N5 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
F1 C15 S1 109.51(10) . . ?
F2 C15 S1 111.22(9) . . ?
F2 C15 F1 107.94(11) . . ?
F2 C15 F3 108.44(12) . . ?
F3 C15 S1 111.48(9) . . ?
F3 C15 F1 108.13(11) . . ?
N1 B1 Br1 108.69(8) . . ?
N1 B1 N4 115.21(10) . . ?
N1 B1 B2 100.67(9) . . ?
N4 B1 Br1 108.45(8) . . ?
N4 B1 B2 100.32(9) . . ?
B2 B1 Br1 123.65(8) . . ?
O1 B2 B1 128.06(10) . . ?
N2 B2 O1 103.10(9) . . ?
N2 B2 N5 116.05(10) . . ?
N2 B2 B1 100.80(9) . . ?
N5 B2 O1 108.38(9) . . ?
N5 B2 B1 101.11(9) . . ?
Cl1 C16 Cl2 110.97(8) . . ?
Cl1 C16 H16A 109.4 . . ?
Cl1 C16 H16B 109.4 . . ?
Cl2 C16 H16A 109.4 . . ?
Cl2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dv123_0m
_database_code_depnum_ccdc_archive 'CCDC 2120344'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C15 H24 B2 Cl F3 N6 O3 S), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C8 H13 B Cl1.50 F1.50 N3 O1.50 S0.50'
_chemical_formula_weight         283.73
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2288(4)
_cell_length_b                   10.8961(5)
_cell_length_c                   13.2949(6)
_cell_angle_alpha                77.600(2)
_cell_angle_beta                 84.277(2)
_cell_angle_gamma                67.063(2)
_cell_volume                     1202.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.34
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1386 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.9079. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.708
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.234
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106196
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.347
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture Dual Source'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8960
_reflns_number_total             10078
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C16(H16A,H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.09121(3) 0.24069(2) 0.93122(2) 0.01643(5) Uani 1 1 d . . . . .
S1 S 0.17784(3) 0.11061(2) 0.67457(2) 0.01339(5) Uani 1 1 d . . . . .
F1 F 0.36814(9) -0.07154(8) 0.57152(7) 0.03126(17) Uani 1 1 d . . . . .
F2 F 0.27561(13) 0.13085(10) 0.48173(6) 0.0376(2) Uani 1 1 d . . . . .
F3 F 0.12811(10) 0.01587(9) 0.52321(6) 0.03189(17) Uani 1 1 d . . . . .
O1 O 0.32503(8) 0.12835(7) 0.69281(6) 0.01505(12) Uani 1 1 d . . . . .
O2 O 0.15484(10) 0.00203(8) 0.74707(6) 0.02105(15) Uani 1 1 d . . . . .
O3 O 0.04607(10) 0.23503(9) 0.64755(7) 0.02473(17) Uani 1 1 d . . . . .
N1 N 0.39882(9) 0.23581(8) 0.92749(6) 0.01351(13) Uani 1 1 d . . . . .
N2 N 0.51681(9) 0.16763(8) 0.77961(6) 0.01347(13) Uani 1 1 d . . . . .
N3 N 0.67496(10) 0.12263(9) 0.92196(7) 0.01595(14) Uani 1 1 d . . . . .
N4 N 0.19125(10) 0.44402(8) 0.81755(6) 0.01359(13) Uani 1 1 d . . . . .
N5 N 0.30236(10) 0.36962(8) 0.67019(6) 0.01327(13) Uani 1 1 d . . . . .
N6 N 0.18571(10) 0.60489(8) 0.66650(6) 0.01545(14) Uani 1 1 d . . . . .
C1 C 0.53357(10) 0.17464(9) 0.87755(7) 0.01257(14) Uani 1 1 d . . . . .
C2 C 0.40101(12) 0.25988(11) 1.03093(8) 0.01845(17) Uani 1 1 d . . . . .
H2A H 0.304321 0.257096 1.069212 0.022 Uiso 1 1 calc R . . . .
H2B H 0.402449 0.351273 1.026436 0.022 Uiso 1 1 calc R . . . .
C3 C 0.54450(13) 0.15361(12) 1.08870(8) 0.02139(19) Uani 1 1 d . . . . .
H3A H 0.551630 0.178205 1.155006 0.026 Uiso 1 1 calc R . . . .
H3B H 0.534752 0.064110 1.103621 0.026 Uiso 1 1 calc R . . . .
C4 C 0.69124(13) 0.14546(12) 1.02401(8) 0.02051(18) Uani 1 1 d . . . . .
H4A H 0.708512 0.231077 1.017003 0.025 Uiso 1 1 calc R . . . .
H4B H 0.783616 0.070198 1.058393 0.025 Uiso 1 1 calc R . . . .
C5 C 0.81990(11) 0.07177(11) 0.86171(9) 0.01836(17) Uani 1 1 d . . . . .
H5A H 0.903605 0.001573 0.907103 0.022 Uiso 1 1 calc R . . . .
H5B H 0.855306 0.146978 0.831654 0.022 Uiso 1 1 calc R . . . .
C6 C 0.79200(12) 0.01166(11) 0.77651(9) 0.02021(18) Uani 1 1 d . . . . .
H6A H 0.770360 -0.070992 0.806510 0.024 Uiso 1 1 calc R . . . .
H6B H 0.887178 -0.014313 0.731750 0.024 Uiso 1 1 calc R . . . .
C7 C 0.65356(12) 0.11482(11) 0.71348(8) 0.01924(18) Uani 1 1 d . . . . .
H7A H 0.682269 0.190614 0.674498 0.023 Uiso 1 1 calc R . . . .
H7B H 0.627154 0.071818 0.663279 0.023 Uiso 1 1 calc R . . . .
C8 C 0.22463(10) 0.47598(9) 0.71699(7) 0.01220(14) Uani 1 1 d . . . . .
C9 C 0.10670(12) 0.55101(10) 0.87593(8) 0.01599(16) Uani 1 1 d . . . . .
H9A H 0.135715 0.517650 0.949329 0.019 Uiso 1 1 calc R . . . .
H9B H -0.008031 0.575888 0.871431 0.019 Uiso 1 1 calc R . . . .
C10 C 0.14698(13) 0.67507(10) 0.83354(8) 0.01917(18) Uani 1 1 d . . . . .
H10A H 0.083309 0.749745 0.869860 0.023 Uiso 1 1 calc R . . . .
H10B H 0.259558 0.653055 0.844691 0.023 Uiso 1 1 calc R . . . .
C11 C 0.11316(14) 0.71915(10) 0.71935(9) 0.02025(18) Uani 1 1 d . . . . .
H11A H -0.002017 0.757866 0.709365 0.024 Uiso 1 1 calc R . . . .
H11B H 0.154351 0.790746 0.689234 0.024 Uiso 1 1 calc R . . . .
C12 C 0.21267(14) 0.63997(11) 0.55572(8) 0.02092(19) Uani 1 1 d . . . . .
H12A H 0.304660 0.666955 0.543671 0.025 Uiso 1 1 calc R . . . .
H12B H 0.119766 0.718414 0.525129 0.025 Uiso 1 1 calc R . . . .
C13 C 0.24194(14) 0.52157(11) 0.50348(8) 0.02098(19) Uani 1 1 d . . . . .
H13A H 0.283057 0.540007 0.432557 0.025 Uiso 1 1 calc R . . . .
H13B H 0.142013 0.509380 0.499292 0.025 Uiso 1 1 calc R . . . .
C14 C 0.36002(13) 0.39370(10) 0.56462(7) 0.01724(16) Uani 1 1 d . . . . .
H14A H 0.376408 0.315330 0.532334 0.021 Uiso 1 1 calc R . . . .
H14B H 0.462233 0.403564 0.564500 0.021 Uiso 1 1 calc R . . . .
C15 C 0.24191(13) 0.04280(11) 0.55600(8) 0.01959(18) Uani 1 1 d . . . . .
B1 B 0.25508(12) 0.28902(10) 0.85764(8) 0.01265(16) Uani 1 1 d . . . . .
B2 B 0.34567(12) 0.23525(10) 0.74712(8) 0.01251(16) Uani 1 1 d . . . . .
Cl2 Cl 0.25034(5) 0.35567(3) 0.29268(3) 0.03279(7) Uani 1 1 d . . . . .
Cl3 Cl 0.40270(4) 0.54522(3) 0.20807(3) 0.03475(7) Uani 1 1 d . . . . .
C16 C 0.22300(14) 0.52084(12) 0.22450(10) 0.0248(2) Uani 1 1 d . . . . .
H16A H 0.178650 0.535074 0.156208 0.030 Uiso 1 1 calc R . . . .
H16B H 0.146950 0.588478 0.262701 0.030 Uiso 1 1 calc R . . . .


_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
Cl1 B1 1.9042(10) . ?
S1 O1 1.4939(7) . ?
S1 O2 1.4280(8) . ?
S1 O3 1.4279(8) . ?
S1 C15 1.8314(11) . ?
F1 C15 1.3260(14) . ?
F2 C15 1.3253(13) . ?
F3 C15 1.3288(12) . ?
O1 B2 1.5735(12) . ?
N1 C1 1.3457(12) . ?
N1 C2 1.4578(13) . ?
N1 B1 1.5405(13) . ?
N2 C1 1.3482(12) . ?
N2 C7 1.4584(13) . ?
N2 B2 1.5220(13) . ?
N3 C1 1.3438(12) . ?
N3 C4 1.4628(14) . ?
N3 C5 1.4619(13) . ?
N4 C8 1.3436(12) . ?
N4 C9 1.4591(12) . ?
N4 B1 1.5440(13) . ?
N5 C8 1.3481(12) . ?
N5 C14 1.4573(12) . ?
N5 B2 1.5270(13) . ?
N6 C8 1.3425(12) . ?
N6 C11 1.4574(13) . ?
N6 C12 1.4617(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5198(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5127(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5121(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5125(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5184(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5157(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5151(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5153(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 B2 1.7160(14) . ?
Cl2 C16 1.7651(12) . ?
Cl3 C16 1.7649(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
O1 S1 C15 97.81(5) . . ?
O2 S1 O1 112.65(5) . . ?
O2 S1 C15 104.27(5) . . ?
O3 S1 O1 114.16(5) . . ?
O3 S1 O2 118.76(5) . . ?
O3 S1 C15 106.07(5) . . ?
S1 O1 B2 129.11(6) . . ?
C1 N1 C2 120.85(8) . . ?
C1 N1 B1 111.84(8) . . ?
C2 N1 B1 126.88(8) . . ?
C1 N2 C7 121.10(8) . . ?
C1 N2 B2 111.92(8) . . ?
C7 N2 B2 126.57(8) . . ?
C1 N3 C4 120.62(8) . . ?
C1 N3 C5 120.97(8) . . ?
C5 N3 C4 116.72(8) . . ?
C8 N4 C9 120.22(8) . . ?
C8 N4 B1 112.07(7) . . ?
C9 N4 B1 127.70(8) . . ?
C8 N5 C14 119.41(8) . . ?
C8 N5 B2 111.27(8) . . ?
C14 N5 B2 128.08(8) . . ?
C8 N6 C11 121.73(8) . . ?
C8 N6 C12 122.54(8) . . ?
C11 N6 C12 115.73(8) . . ?
N1 C1 N2 115.19(8) . . ?
N3 C1 N1 122.74(9) . . ?
N3 C1 N2 122.07(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.89(8) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.51(9) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N3 C4 C3 110.11(8) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
N3 C5 C6 110.03(8) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C5 C6 C7 109.56(8) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N2 C7 C6 110.85(9) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 N5 115.47(8) . . ?
N6 C8 N4 122.52(8) . . ?
N6 C8 N5 122.01(8) . . ?
N4 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
N4 C9 C10 110.14(8) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.19(8) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N6 C11 C10 110.97(8) . . ?
N6 C11 H11A 109.4 . . ?
N6 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N6 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
N6 C12 C13 111.35(8) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.38(9) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N5 C14 C13 109.79(8) . . ?
N5 C14 H14A 109.7 . . ?
N5 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
F1 C15 S1 111.23(8) . . ?
F1 C15 F3 107.84(9) . . ?
F2 C15 S1 111.46(8) . . ?
F2 C15 F1 108.37(10) . . ?
F2 C15 F3 107.98(9) . . ?
F3 C15 S1 109.83(8) . . ?
N1 B1 Cl1 109.11(6) . . ?
N1 B1 N4 114.10(8) . . ?
N1 B1 B2 99.99(7) . . ?
N4 B1 Cl1 108.99(6) . . ?
N4 B1 B2 99.52(7) . . ?
B2 B1 Cl1 124.98(7) . . ?
O1 B2 B1 128.33(8) . . ?
N2 B2 O1 102.85(7) . . ?
N2 B2 N5 115.94(8) . . ?
N2 B2 B1 101.02(7) . . ?
N5 B2 O1 107.97(7) . . ?
N5 B2 B1 101.42(7) . . ?
Cl2 C16 H16A 109.4 . . ?
Cl2 C16 H16B 109.4 . . ?
Cl3 C16 Cl2 110.96(6) . . ?
Cl3 C16 H16A 109.4 . . ?
Cl3 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dv338b_0ma
_database_code_depnum_ccdc_archive 'CCDC 2120348'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

# start Validation Reply Form
_vrf_PLAT097_mo_dv338b_0ma       
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.94 eA-3  
RESPONSE: Due to unresolved Disorder of CF3SO3 Ligand
;
# end Validation Reply Form
_audit_creation_date             2021-10-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H24 B2 F3 N7 O3 S2'
_chemical_formula_sum            'C16 H24 B2 F3 N7 O3 S2'
_chemical_formula_weight         505.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   49.546(2)
_cell_length_b                   8.8940(4)
_cell_length_c                   14.6374(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6450.1(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.9405.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            144873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15883
_reflns_number_total             17146
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 6579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+15.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S1 S 0.74865(3) 0.35461(19) 0.99073(12) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.68612(9) 0.8542(5) 1.0150(3) 0.0201(9) Uani 1 1 d . . . . .
N1 N 0.65326(9) 0.4963(5) 0.9218(4) 0.0123(9) Uani 1 1 d . . . . .
N2 N 0.64885(9) 0.7518(5) 0.9182(3) 0.0111(9) Uani 1 1 d . . . . .
N3 N 0.62630(10) 0.6052(5) 0.8063(3) 0.0161(10) Uani 1 1 d . . . . .
N4 N 0.65337(10) 0.5013(5) 1.0984(4) 0.0157(10) Uani 1 1 d . . . . .
N5 N 0.64808(10) 0.7525(5) 1.0949(3) 0.0138(9) Uani 1 1 d . . . . .
N6 N 0.62774(10) 0.6171(5) 1.2124(3) 0.0159(9) Uani 1 1 d . . . . .
N7 N 0.69571(10) 0.4567(6) 1.0101(4) 0.0163(10) Uani 1 1 d . . . . .
C1 C 0.64226(10) 0.6161(6) 0.8802(3) 0.0085(9) Uani 1 1 d . . . . .
C2 C 0.64543(11) 0.3429(6) 0.8972(4) 0.0169(10) Uani 1 1 d . . . . .
H2A H 0.631003 0.307884 0.938871 0.020 Uiso 1 1 calc R U . . .
H2B H 0.661134 0.275121 0.904477 0.020 Uiso 1 1 calc R U . . .
C3 C 0.63554(13) 0.3357(7) 0.8004(4) 0.0201(12) Uani 1 1 d . . . . .
H3A H 0.627184 0.236316 0.789230 0.024 Uiso 1 1 calc R U . . .
H3B H 0.651041 0.346624 0.758274 0.024 Uiso 1 1 calc R U . . .
C4 C 0.61508(12) 0.4582(6) 0.7809(4) 0.0208(11) Uani 1 1 d . . . . .
H4A H 0.610429 0.457828 0.715103 0.025 Uiso 1 1 calc R U . . .
H4B H 0.598381 0.439067 0.816158 0.025 Uiso 1 1 calc R U . . .
C5 C 0.61223(13) 0.7378(6) 0.7694(4) 0.0211(12) Uani 1 1 d . . . . .
H5A H 0.594515 0.749446 0.799874 0.025 Uiso 1 1 calc R U . . .
H5B H 0.609037 0.724334 0.703115 0.025 Uiso 1 1 calc R U . . .
C6 C 0.62930(13) 0.8772(6) 0.7854(4) 0.0192(12) Uani 1 1 d . . . . .
H6A H 0.619337 0.967840 0.765220 0.023 Uiso 1 1 calc R U . . .
H6B H 0.646233 0.870485 0.749719 0.023 Uiso 1 1 calc R U . . .
C7 C 0.63571(13) 0.8885(7) 0.8868(4) 0.0171(11) Uani 1 1 d . . . . .
H7A H 0.647699 0.975692 0.897778 0.021 Uiso 1 1 calc R U . . .
H7B H 0.618826 0.904435 0.921630 0.021 Uiso 1 1 calc R U . . .
C8 C 0.64237(12) 0.6235(6) 1.1370(4) 0.0142(11) Uani 1 1 d . . . . .
C9 C 0.65064(13) 0.3545(6) 1.1435(5) 0.0208(12) Uani 1 1 d . . . . .
H9A H 0.665219 0.341727 1.189065 0.025 Uiso 1 1 calc R U . . .
H9B H 0.652324 0.273166 1.097606 0.025 Uiso 1 1 calc R U . . .
C10 C 0.62346(12) 0.3442(7) 1.1902(5) 0.0217(12) Uani 1 1 d . . . . .
H10A H 0.608857 0.349068 1.144144 0.026 Uiso 1 1 calc R U . . .
H10B H 0.621947 0.247221 1.223049 0.026 Uiso 1 1 calc R U . . .
C11 C 0.62067(13) 0.4728(7) 1.2568(4) 0.0242(12) Uani 1 1 d . . . . .
H11A H 0.601873 0.477332 1.279515 0.029 Uiso 1 1 calc R U . . .
H11B H 0.632721 0.455681 1.309744 0.029 Uiso 1 1 calc R U . . .
C12 C 0.61784(15) 0.7532(7) 1.2593(5) 0.0290(14) Uani 1 1 d . . . . .
H12A H 0.619030 0.738684 1.326277 0.035 Uiso 1 1 calc R U . . .
H12B H 0.598661 0.770166 1.243393 0.035 Uiso 1 1 calc R U . . .
C13 C 0.63436(16) 0.8892(7) 1.2319(5) 0.0278(14) Uani 1 1 d . . . . .
H13A H 0.652631 0.882376 1.258947 0.033 Uiso 1 1 calc R U . . .
H13B H 0.625644 0.981901 1.254885 0.033 Uiso 1 1 calc R U . . .
C14 C 0.63645(14) 0.8951(7) 1.1269(4) 0.0194(12) Uani 1 1 d . . . . .
H14A H 0.618329 0.909956 1.099879 0.023 Uiso 1 1 calc R U . . .
H14B H 0.648084 0.980203 1.108152 0.023 Uiso 1 1 calc R U . . .
C15 C 0.71831(11) 0.4148(7) 1.0016(4) 0.0125(10) Uani 1 1 d . . . . .
B1 B 0.66897(12) 0.5393(7) 1.0088(4) 0.0102(10) Uani 1 1 d . . . . .
B2 B 0.66468(12) 0.7294(7) 1.0072(4) 0.0108(10) Uani 1 1 d . . . . .
S2 S 0.70878(3) 0.88662(17) 0.95165(10) 0.0209(3) Uani 1 1 d . . . A 1
F1 F 0.73462(8) 0.9837(5) 1.0959(3) 0.0320(9) Uani 1 1 d . . . A 1
F2 F 0.73843(10) 0.7470(5) 1.0716(4) 0.0460(12) Uani 1 1 d . . . A 1
F3 F 0.76014(9) 0.9043(7) 0.9878(3) 0.0437(14) Uani 1 1 d . . . A 1
O2 O 0.71382(10) 0.7687(7) 0.8876(3) 0.0367(13) Uani 1 1 d . . . A 1
O3 O 0.70788(13) 1.0382(7) 0.9199(4) 0.0469(15) Uani 1 1 d . . . A 1
C16 C 0.73744(15) 0.8806(7) 1.0308(4) 0.0265(13) Uani 1 1 d . . . A 1
S3 S 0.58490(3) 0.64412(19) 0.50356(12) 0.0212(3) Uani 1 1 d . . . . .
S4 S 0.62395(3) 0.11499(18) 0.53911(10) 0.0186(3) Uani 1 1 d . . . . .
F4 F 0.57322(8) 0.0976(6) 0.5000(3) 0.0348(11) Uani 1 1 d . . . . .
F5 F 0.59883(8) 0.0148(5) 0.3946(3) 0.0319(9) Uani 1 1 d . . . . .
F6 F 0.59526(9) 0.2528(5) 0.4156(3) 0.0383(11) Uani 1 1 d . . . . .
O4 O 0.64696(9) 0.1398(5) 0.4745(3) 0.0191(9) Uani 1 1 d . . . . .
O5 O 0.61927(11) 0.2400(7) 0.5979(4) 0.0371(14) Uani 1 1 d . . . . .
O6 O 0.62394(11) -0.0329(6) 0.5747(4) 0.0365(13) Uani 1 1 d . . . . .
N8 N 0.68127(9) 0.5010(5) 0.4002(3) 0.0109(8) Uani 1 1 d . . . . .
N9 N 0.68613(9) 0.2453(5) 0.3974(3) 0.0104(8) Uani 1 1 d . . . . .
N10 N 0.71103(10) 0.3913(5) 0.2923(3) 0.0139(9) Uani 1 1 d . . . . .
N11 N 0.67893(9) 0.4946(5) 0.5767(3) 0.0109(8) Uani 1 1 d . . . . .
N12 N 0.68436(9) 0.2428(5) 0.5741(3) 0.0120(9) Uani 1 1 d . . . . .
N13 N 0.70289(9) 0.3775(5) 0.6971(3) 0.0107(8) Uani 1 1 d . . . . .
N14 N 0.63737(10) 0.5390(6) 0.4841(3) 0.0142(9) Uani 1 1 d . . . . .
C17 C 0.69307(11) 0.3809(6) 0.3632(4) 0.0110(10) Uani 1 1 d . . . . .
C18 C 0.69027(12) 0.6542(6) 0.3777(4) 0.0189(11) Uani 1 1 d . . . . .
H18A H 0.704247 0.686627 0.421836 0.023 Uiso 1 1 calc R U . . .
H18B H 0.674835 0.724529 0.382405 0.023 Uiso 1 1 calc R U . . .
C19 C 0.70168(13) 0.6589(7) 0.2818(5) 0.0220(12) Uani 1 1 d . . . . .
H19A H 0.686911 0.644759 0.237070 0.026 Uiso 1 1 calc R U . . .
H19B H 0.709970 0.758461 0.270555 0.026 Uiso 1 1 calc R U . . .
C20 C 0.72258(11) 0.5378(6) 0.2688(4) 0.0196(11) Uani 1 1 d . . . . .
H20A H 0.728729 0.536894 0.204470 0.023 Uiso 1 1 calc R U . . .
H20B H 0.738382 0.558423 0.308235 0.023 Uiso 1 1 calc R U . . .
C21 C 0.72565(11) 0.2590(7) 0.2594(4) 0.0216(12) Uani 1 1 d . . . . .
H21A H 0.742782 0.248586 0.293659 0.026 Uiso 1 1 calc R U . . .
H21B H 0.730107 0.272295 0.193980 0.026 Uiso 1 1 calc R U . . .
C22 C 0.70876(13) 0.1168(7) 0.2715(4) 0.0211(12) Uani 1 1 d . . . . .
H22A H 0.692924 0.119600 0.230337 0.025 Uiso 1 1 calc R U . . .
H22B H 0.719671 0.027006 0.256342 0.025 Uiso 1 1 calc R U . . .
C23 C 0.69962(14) 0.1095(7) 0.3696(4) 0.0186(12) Uani 1 1 d . . . . .
H23A H 0.687200 0.023202 0.377309 0.022 Uiso 1 1 calc R U . . .
H23B H 0.715473 0.092508 0.409440 0.022 Uiso 1 1 calc R U . . .
C24 C 0.68888(11) 0.3716(6) 0.6169(4) 0.0119(10) Uani 1 1 d . . . . .
C25 C 0.67943(12) 0.6403(6) 0.6245(4) 0.0171(11) Uani 1 1 d . . . . .
H25A H 0.663768 0.648012 0.666186 0.020 Uiso 1 1 calc R U . . .
H25B H 0.678326 0.723316 0.579574 0.020 Uiso 1 1 calc R U . . .
C26 C 0.70557(12) 0.6523(6) 0.6787(4) 0.0198(12) Uani 1 1 d . . . . .
H26A H 0.721199 0.651589 0.636509 0.024 Uiso 1 1 calc R U . . .
H26B H 0.705865 0.747854 0.713353 0.024 Uiso 1 1 calc R U . . .
C27 C 0.70745(11) 0.5205(6) 0.7439(4) 0.0150(10) Uani 1 1 d . . . . .
H27A H 0.725547 0.519494 0.772602 0.018 Uiso 1 1 calc R U . . .
H27B H 0.693880 0.532799 0.792978 0.018 Uiso 1 1 calc R U . . .
C28 C 0.71211(12) 0.2424(6) 0.7440(4) 0.0210(12) Uani 1 1 d . . . . .
H28A H 0.709315 0.254444 0.810530 0.025 Uiso 1 1 calc R U . . .
H28B H 0.731690 0.229124 0.733098 0.025 Uiso 1 1 calc R U . . .
C29 C 0.69724(15) 0.1043(7) 0.7114(4) 0.0224(13) Uani 1 1 d . . . . .
H29A H 0.678639 0.104709 0.736116 0.027 Uiso 1 1 calc R U . . .
H29B H 0.706489 0.012962 0.733987 0.027 Uiso 1 1 calc R U . . .
C30 C 0.69626(13) 0.1017(7) 0.6079(4) 0.0175(11) Uani 1 1 d . . . . .
H30A H 0.714739 0.089837 0.583176 0.021 Uiso 1 1 calc R U . . .
H30B H 0.685284 0.015255 0.587048 0.021 Uiso 1 1 calc R U . . .
C31 C 0.61539(11) 0.5823(7) 0.4946(3) 0.0110(10) Uani 1 1 d . . . . .
C32 C 0.59619(12) 0.1189(7) 0.4564(4) 0.0195(11) Uani 1 1 d . . . . .
B3 B 0.66425(12) 0.4580(7) 0.4866(4) 0.0113(11) Uani 1 1 d . . . . .
B4 B 0.66925(12) 0.2663(7) 0.4841(4) 0.0104(11) Uani 1 1 d . . . . .
S5 S 0.58241(3) 0.1418(2) 0.99451(12) 0.0220(3) Uani 1 1 d . . . . .
S6 S 0.54352(3) -0.39120(17) 0.95148(9) 0.0197(3) Uani 1 1 d . . . . .
F7 F 0.56990(10) -0.2426(5) 1.0758(4) 0.0442(12) Uani 1 1 d . . . . .
F8 F 0.59375(10) -0.4040(8) 1.0003(3) 0.0456(14) Uani 1 1 d . . . . .
F9 F 0.56677(8) -0.4777(5) 1.1040(3) 0.0296(9) Uani 1 1 d . . . . .
O7 O 0.51963(8) -0.3599(5) 1.0104(3) 0.0181(8) Uani 1 1 d . . . . .
O8 O 0.54411(12) -0.5434(6) 0.9218(4) 0.0394(13) Uani 1 1 d . . . . .
O9 O 0.54927(9) -0.2728(6) 0.8875(3) 0.0326(12) Uani 1 1 d . . . . .
N15 N 0.48811(9) -0.0097(5) 0.8993(3) 0.0107(8) Uani 1 1 d . . . . .
N16 N 0.48244(9) -0.2648(5) 0.9074(3) 0.0108(8) Uani 1 1 d . . . . .
N17 N 0.46403(11) -0.1336(6) 0.7823(4) 0.0177(10) Uani 1 1 d . . . . .
N18 N 0.48540(9) 0.0038(5) 1.0757(3) 0.0099(8) Uani 1 1 d . . . . .
N19 N 0.48079(10) -0.2498(5) 1.0836(3) 0.0123(9) Uani 1 1 d . . . . .
N20 N 0.45678(9) -0.0992(5) 1.1867(3) 0.0121(8) Uani 1 1 d . . . . .
N21 N 0.52985(10) 0.0372(6) 0.9921(3) 0.0120(9) Uani 1 1 d . . . . .
C33 C 0.47800(10) -0.1359(6) 0.8614(4) 0.0101(10) Uani 1 1 d . . . . .
C34 C 0.48658(12) 0.1309(6) 0.8510(4) 0.0166(11) Uani 1 1 d . . . . .
H34A H 0.501703 0.137942 0.806994 0.020 Uiso 1 1 calc R U . . .
H34B H 0.488250 0.215125 0.894860 0.020 Uiso 1 1 calc R U . . .
C35 C 0.46020(13) 0.1431(6) 0.8008(4) 0.0187(11) Uani 1 1 d . . . . .
H35A H 0.459816 0.237383 0.764883 0.022 Uiso 1 1 calc R U . . .
H35B H 0.445122 0.145892 0.845132 0.022 Uiso 1 1 calc R U . . .
C36 C 0.45677(12) 0.0090(7) 0.7372(4) 0.0187(11) Uani 1 1 d . . . . .
H36A H 0.437770 0.003922 0.716456 0.022 Uiso 1 1 calc R U . . .
H36B H 0.468305 0.023183 0.682620 0.022 Uiso 1 1 calc R U . . .
C37 C 0.45489(12) -0.2722(7) 0.7376(4) 0.0201(11) Uani 1 1 d . . . . .
H37A H 0.456867 -0.261972 0.670563 0.024 Uiso 1 1 calc R U . . .
H37B H 0.435550 -0.288835 0.751285 0.024 Uiso 1 1 calc R U . . .
C38 C 0.47112(13) -0.4052(7) 0.7704(4) 0.0184(11) Uani 1 1 d . . . . .
H38A H 0.489824 -0.398390 0.746893 0.022 Uiso 1 1 calc R U . . .
H38B H 0.463006 -0.499630 0.747432 0.022 Uiso 1 1 calc R U . . .
C39 C 0.47133(13) -0.4054(7) 0.8744(4) 0.0175(11) Uani 1 1 d . . . . .
H39A H 0.452716 -0.418202 0.897706 0.021 Uiso 1 1 calc R U . . .
H39B H 0.482384 -0.490408 0.896961 0.021 Uiso 1 1 calc R U . . .
C40 C 0.47362(11) -0.1157(6) 1.1161(4) 0.0118(10) Uani 1 1 d . . . . .
C41 C 0.47721(12) 0.1569(7) 1.0969(4) 0.0174(11) Uani 1 1 d . . . . .
H41A H 0.463061 0.188923 1.053276 0.021 Uiso 1 1 calc R U . . .
H41B H 0.492868 0.224880 1.089451 0.021 Uiso 1 1 calc R U . . .
C42 C 0.46636(11) 0.1705(6) 1.1943(4) 0.0153(10) Uani 1 1 d . . . . .
H42A H 0.481298 0.159076 1.238682 0.018 Uiso 1 1 calc R U . . .
H42B H 0.458096 0.270764 1.203305 0.018 Uiso 1 1 calc R U . . .
C43 C 0.44548(11) 0.0491(7) 1.2097(4) 0.0164(11) Uani 1 1 d . . . . .
H43A H 0.439681 0.049847 1.274392 0.020 Uiso 1 1 calc R U . . .
H43B H 0.429453 0.069061 1.171135 0.020 Uiso 1 1 calc R U . . .
C44 C 0.44249(11) -0.2294(7) 1.2264(4) 0.0162(11) Uani 1 1 d . . . . .
H44A H 0.424596 -0.240126 1.196984 0.019 Uiso 1 1 calc R U . . .
H44B H 0.439613 -0.212370 1.292487 0.019 Uiso 1 1 calc R U . . .
C45 C 0.45866(13) -0.3725(7) 1.2126(4) 0.0204(12) Uani 1 1 d . . . . .
H45A H 0.447633 -0.460490 1.230635 0.025 Uiso 1 1 calc R U . . .
H45B H 0.474945 -0.370261 1.251769 0.025 Uiso 1 1 calc R U . . .
C46 C 0.46699(14) -0.3876(7) 1.1130(4) 0.0181(12) Uani 1 1 d . . . . .
H46A H 0.479203 -0.474851 1.105702 0.022 Uiso 1 1 calc R U . . .
H46B H 0.450827 -0.404661 1.074608 0.022 Uiso 1 1 calc R U . . .
C47 C 0.55185(12) 0.0804(7) 0.9932(3) 0.0137(11) Uani 1 1 d . . . . .
C48 C 0.57092(14) -0.3776(7) 1.0369(4) 0.0261(13) Uani 1 1 d . . . . .
B5 B 0.50216(13) -0.0429(7) 0.9912(4) 0.0132(12) Uani 1 1 d . . . . .
B6 B 0.49804(13) -0.2354(7) 0.9968(4) 0.0121(11) 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
S1 C15 1.604(6) . ?
O1 B2 1.541(7) . ?
O1 S2 1.484(5) . ?
N1 C1 1.343(7) . ?
N1 C2 1.464(7) . ?
N1 B1 1.540(8) . ?
N2 C1 1.368(6) . ?
N2 C7 1.454(7) . ?
N2 B2 1.534(8) . ?
N3 C1 1.343(7) . ?
N3 C4 1.469(7) . ?
N3 C5 1.472(7) . ?
N4 C8 1.340(7) . ?
N4 C9 1.469(7) . ?
N4 B1 1.560(8) . ?
N5 C8 1.333(7) . ?
N5 C14 1.470(7) . ?
N5 B2 1.538(8) . ?
N6 C8 1.322(8) . ?
N6 C11 1.481(8) . ?
N6 C12 1.476(7) . ?
N7 C15 1.187(8) . ?
N7 B1 1.514(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.500(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.509(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.541(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 B2 1.704(9) . ?
S2 O2 1.429(5) . ?
S2 O3 1.427(6) . ?
S2 C16 1.834(7) . ?
F1 C16 1.329(7) . ?
F2 C16 1.330(8) . ?
F3 C16 1.306(9) . ?
S3 C31 1.613(6) . ?
S4 O4 1.498(5) . ?
S4 O5 1.425(5) . ?
S4 O6 1.415(5) . ?
S4 C32 1.832(6) . ?
F4 C32 1.318(7) . ?
F5 C32 1.301(7) . ?
F6 C32 1.333(8) . ?
O4 B4 1.583(7) . ?
N8 C17 1.333(7) . ?
N8 C18 1.471(7) . ?
N8 B3 1.567(8) . ?
N9 C17 1.351(7) . ?
N9 C23 1.439(7) . ?
N9 B4 1.532(7) . ?
N10 C17 1.369(7) . ?
N10 C20 1.464(7) . ?
N10 C21 1.463(7) . ?
N11 C24 1.336(7) . ?
N11 C25 1.473(6) . ?
N11 B3 1.541(7) . ?
N12 C24 1.325(7) . ?
N12 C30 1.472(7) . ?
N12 B4 1.529(7) . ?
N13 C24 1.365(7) . ?
N13 C27 1.462(6) . ?
N13 C28 1.457(7) . ?
N14 C31 1.166(8) . ?
N14 B3 1.514(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.506(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.510(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
B3 B4 1.723(9) . ?
S5 C47 1.610(6) . ?
S6 O7 1.490(4) . ?
S6 O8 1.422(5) . ?
S6 O9 1.438(5) . ?
S6 C48 1.849(7) . ?
F7 C48 1.331(8) . ?
F8 C48 1.273(9) . ?
F9 C48 1.341(7) . ?
O7 B6 1.552(7) . ?
N15 C33 1.349(7) . ?
N15 C34 1.438(7) . ?
N15 B5 1.543(8) . ?
N16 C33 1.347(7) . ?
N16 C39 1.449(7) . ?
N16 B6 1.541(8) . ?
N17 C33 1.349(7) . ?
N17 C36 1.475(7) . ?
N17 C37 1.467(7) . ?
N18 C40 1.349(7) . ?
N18 C41 1.454(7) . ?
N18 B5 1.547(8) . ?
N19 C40 1.332(7) . ?
N19 C46 1.468(7) . ?
N19 B6 1.537(8) . ?
N20 C40 1.336(7) . ?
N20 C43 1.472(7) . ?
N20 C44 1.476(7) . ?
N21 C47 1.156(8) . ?
N21 B5 1.545(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.512(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
B5 B6 1.727(9) . ?

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
S2 O1 B2 127.9(4) . . ?
C1 N1 C2 121.3(5) . . ?
C1 N1 B1 112.6(4) . . ?
C2 N1 B1 124.7(5) . . ?
C1 N2 C7 120.1(5) . . ?
C1 N2 B2 110.7(4) . . ?
C7 N2 B2 127.3(5) . . ?
C1 N3 C4 119.4(5) . . ?
C1 N3 C5 121.1(5) . . ?
C4 N3 C5 116.1(5) . . ?
C8 N4 C9 119.6(5) . . ?
C8 N4 B1 112.3(5) . . ?
C9 N4 B1 128.0(5) . . ?
C8 N5 C14 120.8(5) . . ?
C8 N5 B2 112.6(5) . . ?
C14 N5 B2 126.3(5) . . ?
C8 N6 C11 122.2(5) . . ?
C8 N6 C12 122.4(5) . . ?
C12 N6 C11 115.3(5) . . ?
C15 N7 B1 167.5(6) . . ?
N1 C1 N2 114.7(5) . . ?
N3 C1 N1 123.2(5) . . ?
N3 C1 N2 122.1(5) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.0(5) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.5(5) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C4 C3 109.8(5) . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
N3 C5 C6 109.5(5) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C5 C6 C7 108.7(5) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N2 C7 C6 110.3(5) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N5 C8 N4 114.7(5) . . ?
N6 C8 N4 122.7(5) . . ?
N6 C8 N5 122.6(5) . . ?
N4 C9 H9A 109.7 . . ?
N4 C9 H9B 109.7 . . ?
N4 C9 C10 109.8(5) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.1(5) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
N6 C11 C10 110.6(5) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 C13 110.6(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.2(6) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N5 C14 C13 108.4(5) . . ?
N5 C14 H14A 110.0 . . ?
N5 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N7 C15 S1 178.8(6) . . ?
N1 B1 N4 113.0(4) . . ?
N1 B1 B2 99.9(4) . . ?
N4 B1 B2 99.5(4) . . ?
N7 B1 N1 109.4(5) . . ?
N7 B1 N4 108.5(5) . . ?
N7 B1 B2 126.2(5) . . ?
O1 B2 B1 128.9(5) . . ?
N2 B2 O1 108.8(5) . . ?
N2 B2 N5 114.7(4) . . ?
N2 B2 B1 101.8(4) . . ?
N5 B2 O1 102.1(4) . . ?
N5 B2 B1 100.9(4) . . ?
O1 S2 C16 100.7(3) . . ?
O2 S2 O1 113.6(3) . . ?
O2 S2 C16 105.0(3) . . ?
O3 S2 O1 111.3(3) . . ?
O3 S2 O2 119.0(4) . . ?
O3 S2 C16 104.9(3) . . ?
F1 C16 S2 110.5(5) . . ?
F1 C16 F2 107.4(6) . . ?
F2 C16 S2 109.8(5) . . ?
F3 C16 S2 111.0(5) . . ?
F3 C16 F1 108.9(6) . . ?
F3 C16 F2 109.2(6) . . ?
O4 S4 C32 98.7(3) . . ?
O5 S4 O4 113.0(3) . . ?
O5 S4 C32 105.2(3) . . ?
O6 S4 O4 111.7(3) . . ?
O6 S4 O5 120.2(4) . . ?
O6 S4 C32 105.1(3) . . ?
S4 O4 B4 125.4(4) . . ?
C17 N8 C18 121.2(5) . . ?
C17 N8 B3 111.6(4) . . ?
C18 N8 B3 124.7(4) . . ?
C17 N9 C23 121.7(5) . . ?
C17 N9 B4 109.7(5) . . ?
C23 N9 B4 126.2(5) . . ?
C17 N10 C20 119.5(5) . . ?
C17 N10 C21 121.1(5) . . ?
C21 N10 C20 116.4(4) . . ?
C24 N11 C25 120.3(5) . . ?
C24 N11 B3 112.2(4) . . ?
C25 N11 B3 126.9(4) . . ?
C24 N12 C30 120.7(5) . . ?
C24 N12 B4 111.8(5) . . ?
C30 N12 B4 127.1(5) . . ?
C24 N13 C27 121.0(4) . . ?
C24 N13 C28 122.2(5) . . ?
C28 N13 C27 116.6(4) . . ?
C31 N14 B3 167.3(6) . . ?
N8 C17 N9 116.9(5) . . ?
N8 C17 N10 122.6(5) . . ?
N9 C17 N10 120.4(5) . . ?
N8 C18 H18A 109.6 . . ?
N8 C18 H18B 109.6 . . ?
N8 C18 C19 110.2(5) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.7(5) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N10 C20 C19 109.8(5) . . ?
N10 C20 H20A 109.7 . . ?
N10 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
N10 C21 C22 110.9(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108.2(5) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
N9 C23 C22 111.9(5) . . ?
N9 C23 H23A 109.2 . . ?
N9 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N11 C24 N13 122.3(5) . . ?
N12 C24 N11 115.9(5) . . ?
N12 C24 N13 121.7(5) . . ?
N11 C25 H25A 109.9 . . ?
N11 C25 H25B 109.9 . . ?
N11 C25 C26 108.9(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 C25 109.1(5) . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
N13 C27 C26 111.6(4) . . ?
N13 C27 H27A 109.3 . . ?
N13 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N13 C28 H28A 109.3 . . ?
N13 C28 H28B 109.3 . . ?
N13 C28 C29 111.7(5) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.1(5) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N12 C30 C29 109.6(5) . . ?
N12 C30 H30A 109.7 . . ?
N12 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N14 C31 S3 177.0(5) . . ?
F4 C32 S4 109.0(4) . . ?
F4 C32 F6 108.4(5) . . ?
F5 C32 S4 111.7(4) . . ?
F5 C32 F4 108.7(5) . . ?
F5 C32 F6 109.1(5) . . ?
F6 C32 S4 109.8(4) . . ?
N8 B3 B4 98.5(4) . . ?
N11 B3 N8 112.7(4) . . ?
N11 B3 B4 99.1(4) . . ?
N14 B3 N8 109.7(5) . . ?
N14 B3 N11 109.6(4) . . ?
N14 B3 B4 126.6(5) . . ?
O4 B4 B3 127.2(5) . . ?
N9 B4 O4 102.7(4) . . ?
N9 B4 B3 102.5(4) . . ?
N12 B4 O4 108.7(4) . . ?
N12 B4 N9 115.4(4) . . ?
N12 B4 B3 100.8(4) . . ?
O7 S6 C48 100.4(3) . . ?
O8 S6 O7 111.8(3) . . ?
O8 S6 O9 119.6(3) . . ?
O8 S6 C48 104.7(3) . . ?
O9 S6 O7 113.4(3) . . ?
O9 S6 C48 104.3(3) . . ?
S6 O7 B6 127.3(4) . . ?
C33 N15 C34 120.2(5) . . ?
C33 N15 B5 111.5(4) . . ?
C34 N15 B5 128.2(5) . . ?
C33 N16 C39 120.4(5) . . ?
C33 N16 B6 111.2(4) . . ?
C39 N16 B6 128.3(5) . . ?
C33 N17 C36 121.5(5) . . ?
C33 N17 C37 121.9(5) . . ?
C37 N17 C36 116.6(5) . . ?
C40 N18 C41 121.6(5) . . ?
C40 N18 B5 111.8(5) . . ?
C41 N18 B5 124.9(5) . . ?
C40 N19 C46 121.2(5) . . ?
C40 N19 B6 111.7(5) . . ?
C46 N19 B6 124.8(5) . . ?
C40 N20 C43 120.8(5) . . ?
C40 N20 C44 121.2(5) . . ?
C43 N20 C44 115.5(4) . . ?
C47 N21 B5 172.0(6) . . ?
N15 C33 N17 122.0(5) . . ?
N16 C33 N15 116.2(5) . . ?
N16 C33 N17 121.7(5) . . ?
N15 C34 H34A 109.6 . . ?
N15 C34 H34B 109.6 . . ?
N15 C34 C35 110.4(5) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 109.9(5) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
N17 C36 C35 111.9(5) . . ?
N17 C36 H36A 109.2 . . ?
N17 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N17 C37 H37A 109.5 . . ?
N17 C37 H37B 109.5 . . ?
N17 C37 C38 110.6(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C37 C38 C39 108.8(5) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
N16 C39 C38 109.6(5) . . ?
N16 C39 H39A 109.8 . . ?
N16 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N19 C40 N18 115.7(5) . . ?
N19 C40 N20 122.7(5) . . ?
N20 C40 N18 121.5(5) . . ?
N18 C41 H41A 109.3 . . ?
N18 C41 H41B 109.3 . . ?
N18 C41 C42 111.8(5) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 C41 108.8(5) . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
N20 C43 C42 110.2(4) . . ?
N20 C43 H43A 109.6 . . ?
N20 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N20 C44 H44A 109.5 . . ?
N20 C44 H44B 109.5 . . ?
N20 C44 C45 110.6(5) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C44 C45 C46 110.1(5) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
N19 C46 C45 109.5(5) . . ?
N19 C46 H46A 109.8 . . ?
N19 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
N21 C47 S5 179.6(6) . . ?
F7 C48 S6 108.7(4) . . ?
F7 C48 F9 106.2(6) . . ?
F8 C48 S6 110.8(5) . . ?
F8 C48 F7 112.3(6) . . ?
F8 C48 F9 108.8(5) . . ?
F9 C48 S6 109.8(5) . . ?
N15 B5 N18 113.8(5) . . ?
N15 B5 N21 108.7(5) . . ?
N15 B5 B6 100.2(4) . . ?
N18 B5 B6 99.5(4) . . ?
N21 B5 N18 110.2(5) . . ?
N21 B5 B6 124.2(5) . . ?
O7 B6 B5 129.2(5) . . ?
N16 B6 O7 109.5(5) . . ?
N16 B6 B5 100.8(4) . . ?
N19 B6 O7 102.6(4) . . ?
N19 B6 N16 114.1(5) . . ?
N19 B6 B5 100.8(4) . . ?

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
O1 S2 C16 F1 -60.2(5) . . . . ?
O1 S2 C16 F2 58.1(5) . . . . ?
O1 S2 C16 F3 178.9(5) . . . . ?
N1 C2 C3 C4 -48.3(7) . . . . ?
N1 B1 B2 O1 -128.8(6) . . . . ?
N1 B1 B2 N2 -2.6(5) . . . . ?
N1 B1 B2 N5 115.7(4) . . . . ?
N3 C5 C6 C7 -55.1(7) . . . . ?
N4 C9 C10 C11 -56.8(7) . . . . ?
N4 B1 B2 O1 115.6(6) . . . . ?
N4 B1 B2 N2 -118.2(4) . . . . ?
N4 B1 B2 N5 0.2(5) . . . . ?
N6 C12 C13 C14 49.5(8) . . . . ?
N7 B1 B2 O1 -5.8(10) . . . . ?
N7 B1 B2 N2 120.4(6) . . . . ?
N7 B1 B2 N5 -121.2(6) . . . . ?
C1 N1 C2 C3 26.4(7) . . . . ?
C1 N1 B1 N4 103.8(5) . . . . ?
C1 N1 B1 N7 -135.2(5) . . . . ?
C1 N1 B1 B2 -1.0(6) . . . . ?
C1 N2 C7 C6 -33.1(7) . . . . ?
C1 N2 B2 O1 144.0(4) . . . . ?
C1 N2 B2 N5 -102.4(5) . . . . ?
C1 N2 B2 B1 5.5(5) . . . . ?
C1 N3 C4 C3 -36.3(8) . . . . ?
C1 N3 C5 C6 32.2(8) . . . . ?
C2 N1 C1 N2 171.9(5) . . . . ?
C2 N1 C1 N3 -8.9(8) . . . . ?
C2 N1 B1 N4 -62.6(7) . . . . ?
C2 N1 B1 N7 58.4(7) . . . . ?
C2 N1 B1 B2 -167.4(5) . . . . ?
C2 C3 C4 N3 53.2(7) . . . . ?
C4 N3 C1 N1 14.4(8) . . . . ?
C4 N3 C1 N2 -166.4(5) . . . . ?
C4 N3 C5 C6 -168.6(5) . . . . ?
C5 N3 C1 N1 172.9(5) . . . . ?
C5 N3 C1 N2 -7.9(8) . . . . ?
C5 N3 C4 C3 164.1(5) . . . . ?
C5 C6 C7 N2 56.1(6) . . . . ?
C7 N2 C1 N1 -172.4(5) . . . . ?
C7 N2 C1 N3 8.3(8) . . . . ?
C7 N2 B2 O1 -51.8(7) . . . . ?
C7 N2 B2 N5 61.8(7) . . . . ?
C7 N2 B2 B1 169.8(5) . . . . ?
C8 N4 C9 C10 34.9(8) . . . . ?
C8 N4 B1 N1 -103.2(6) . . . . ?
C8 N4 B1 N7 135.2(5) . . . . ?
C8 N4 B1 B2 1.8(6) . . . . ?
C8 N5 C14 C13 35.2(8) . . . . ?
C8 N5 B2 O1 -136.2(5) . . . . ?
C8 N5 B2 N2 106.3(6) . . . . ?
C8 N5 B2 B1 -2.2(6) . . . . ?
C8 N6 C11 C10 -19.9(8) . . . . ?
C8 N6 C12 C13 -20.4(9) . . . . ?
C9 N4 C8 N5 174.3(5) . . . . ?
C9 N4 C8 N6 -3.7(9) . . . . ?
C9 N4 B1 N1 79.1(7) . . . . ?
C9 N4 B1 N7 -42.4(7) . . . . ?
C9 N4 B1 B2 -175.8(5) . . . . ?
C9 C10 C11 N6 49.3(7) . . . . ?
C11 N6 C8 N4 -4.5(9) . . . . ?
C11 N6 C8 N5 177.7(6) . . . . ?
C11 N6 C12 C13 158.2(6) . . . . ?
C12 N6 C8 N4 174.1(6) . . . . ?
C12 N6 C8 N5 -3.7(9) . . . . ?
C12 N6 C11 C10 161.5(6) . . . . ?
C12 C13 C14 N5 -56.4(7) . . . . ?
C14 N5 C8 N4 177.3(5) . . . . ?
C14 N5 C8 N6 -4.8(9) . . . . ?
C14 N5 B2 O1 50.7(7) . . . . ?
C14 N5 B2 N2 -66.8(7) . . . . ?
C14 N5 B2 B1 -175.3(5) . . . . ?
C15 N7 B1 N1 87(3) . . . . ?
C15 N7 B1 N4 -149(3) . . . . ?
C15 N7 B1 B2 -32(3) . . . . ?
B1 N1 C1 N2 4.9(6) . . . . ?
B1 N1 C1 N3 -175.8(5) . . . . ?
B1 N1 C2 C3 -168.3(5) . . . . ?
B1 N4 C8 N5 -3.6(7) . . . . ?
B1 N4 C8 N6 178.5(5) . . . . ?
B1 N4 C9 C10 -147.6(6) . . . . ?
B2 O1 S2 O2 -13.5(6) . . . . ?
B2 O1 S2 O3 124.1(5) . . . . ?
B2 O1 S2 C16 -125.1(5) . . . . ?
B2 N2 C1 N1 -6.9(6) . . . . ?
B2 N2 C1 N3 173.9(5) . . . . ?
B2 N2 C7 C6 164.0(5) . . . . ?
B2 N5 C8 N4 3.7(7) . . . . ?
B2 N5 C8 N6 -178.3(5) . . . . ?
B2 N5 C14 C13 -152.2(6) . . . . ?
S2 O1 B2 N2 -60.5(6) . . . . ?
S2 O1 B2 N5 177.8(4) . . . . ?
S2 O1 B2 B1 62.9(8) . . . . ?
O2 S2 C16 F1 -178.3(5) . . . . ?
O2 S2 C16 F2 -60.0(6) . . . . ?
O2 S2 C16 F3 60.8(6) . . . . ?
O3 S2 C16 F1 55.5(6) . . . . ?
O3 S2 C16 F2 173.8(5) . . . . ?
O3 S2 C16 F3 -65.4(6) . . . . ?
S4 O4 B4 N9 -176.5(4) . . . . ?
S4 O4 B4 N12 60.7(6) . . . . ?
S4 O4 B4 B3 -59.7(7) . . . . ?
O4 S4 C32 F4 179.6(5) . . . . ?
O4 S4 C32 F5 59.5(5) . . . . ?
O4 S4 C32 F6 -61.8(5) . . . . ?
O5 S4 O4 B4 16.0(6) . . . . ?
O5 S4 C32 F4 -63.6(5) . . . . ?
O5 S4 C32 F5 176.2(5) . . . . ?
O5 S4 C32 F6 55.0(5) . . . . ?
O6 S4 O4 B4 -123.1(5) . . . . ?
O6 S4 C32 F4 64.2(5) . . . . ?
O6 S4 C32 F5 -55.9(5) . . . . ?
O6 S4 C32 F6 -177.2(5) . . . . ?
N8 C18 C19 C20 -51.3(6) . . . . ?
N8 B3 B4 O4 -119.5(5) . . . . ?
N8 B3 B4 N9 -2.6(5) . . . . ?
N8 B3 B4 N12 116.7(4) . . . . ?
N10 C21 C22 C23 -52.6(7) . . . . ?
N11 C25 C26 C27 -57.1(6) . . . . ?
N11 B3 B4 O4 125.8(5) . . . . ?
N11 B3 B4 N9 -117.4(4) . . . . ?
N11 B3 B4 N12 2.0(5) . . . . ?
N13 C28 C29 C30 47.1(8) . . . . ?
N14 B3 B4 O4 2.9(9) . . . . ?
N14 B3 B4 N9 119.8(6) . . . . ?
N14 B3 B4 N12 -120.8(6) . . . . ?
C17 N8 C18 C19 29.5(7) . . . . ?
C17 N8 B3 N11 101.3(5) . . . . ?
C17 N8 B3 N14 -136.3(5) . . . . ?
C17 N8 B3 B4 -2.3(5) . . . . ?
C17 N9 C23 C22 -32.6(8) . . . . ?
C17 N9 B4 O4 140.2(4) . . . . ?
C17 N9 B4 N12 -101.7(5) . . . . ?
C17 N9 B4 B3 6.9(5) . . . . ?
C17 N10 C20 C19 -36.3(7) . . . . ?
C17 N10 C21 C22 31.2(8) . . . . ?
C18 N8 C17 N9 170.8(5) . . . . ?
C18 N8 C17 N10 -10.5(8) . . . . ?
C18 N8 B3 N11 -61.1(7) . . . . ?
C18 N8 B3 N14 61.2(7) . . . . ?
C18 N8 B3 B4 -164.8(5) . . . . ?
C18 C19 C20 N10 54.7(7) . . . . ?
C20 N10 C17 N8 14.1(8) . . . . ?
C20 N10 C17 N9 -167.3(5) . . . . ?
C20 N10 C21 C22 -168.5(5) . . . . ?
C21 N10 C17 N8 173.8(5) . . . . ?
C21 N10 C17 N9 -7.6(8) . . . . ?
C21 N10 C20 C19 163.1(5) . . . . ?
C21 C22 C23 N9 53.5(7) . . . . ?
C23 N9 C17 N8 -173.3(5) . . . . ?
C23 N9 C17 N10 8.0(8) . . . . ?
C23 N9 B4 O4 -57.1(7) . . . . ?
C23 N9 B4 N12 61.1(7) . . . . ?
C23 N9 B4 B3 169.7(5) . . . . ?
C24 N11 C25 C26 37.3(7) . . . . ?
C24 N11 B3 N8 -104.3(5) . . . . ?
C24 N11 B3 N14 133.3(5) . . . . ?
C24 N11 B3 B4 -1.0(6) . . . . ?
C24 N12 C30 C29 35.1(8) . . . . ?
C24 N12 B4 O4 -138.2(5) . . . . ?
C24 N12 B4 N9 107.0(5) . . . . ?
C24 N12 B4 B3 -2.5(6) . . . . ?
C24 N13 C27 C26 -23.0(7) . . . . ?
C24 N13 C28 C29 -18.1(8) . . . . ?
C25 N11 C24 N12 171.4(5) . . . . ?
C25 N11 C24 N13 -8.6(8) . . . . ?
C25 N11 B3 N8 84.4(6) . . . . ?
C25 N11 B3 N14 -38.1(7) . . . . ?
C25 N11 B3 B4 -172.4(5) . . . . ?
C25 C26 C27 N13 50.7(6) . . . . ?
C27 N13 C24 N11 0.7(8) . . . . ?
C27 N13 C24 N12 -179.4(5) . . . . ?
C27 N13 C28 C29 157.2(5) . . . . ?
C28 N13 C24 N11 175.7(5) . . . . ?
C28 N13 C24 N12 -4.4(8) . . . . ?
C28 N13 C27 C26 161.7(5) . . . . ?
C28 C29 C30 N12 -55.0(7) . . . . ?
C30 N12 C24 N11 175.0(5) . . . . ?
C30 N12 C24 N13 -5.0(8) . . . . ?
C30 N12 B4 O4 49.6(7) . . . . ?
C30 N12 B4 N9 -65.2(7) . . . . ?
C30 N12 B4 B3 -174.8(5) . . . . ?
C31 N14 B3 N8 165(2) . . . . ?
C31 N14 B3 N11 -70(3) . . . . ?
C31 N14 B3 B4 48(3) . . . . ?
C32 S4 O4 B4 126.7(5) . . . . ?
B3 N8 C17 N9 7.7(7) . . . . ?
B3 N8 C17 N10 -173.7(5) . . . . ?
B3 N8 C18 C19 -169.7(5) . . . . ?
B3 N11 C24 N12 -0.6(7) . . . . ?
B3 N11 C24 N13 179.4(5) . . . . ?
B3 N11 C25 C26 -152.0(5) . . . . ?
B4 N9 C17 N8 -9.6(6) . . . . ?
B4 N9 C17 N10 171.7(5) . . . . ?
B4 N9 C23 C22 166.6(5) . . . . ?
B4 N12 C24 N11 2.2(7) . . . . ?
B4 N12 C24 N13 -177.8(5) . . . . ?
B4 N12 C30 C29 -153.3(5) . . . . ?
S6 O7 B6 N16 64.2(6) . . . . ?
S6 O7 B6 N19 -174.3(4) . . . . ?
S6 O7 B6 B5 -58.8(8) . . . . ?
O7 S6 C48 F7 -57.2(5) . . . . ?
O7 S6 C48 F8 178.8(5) . . . . ?
O7 S6 C48 F9 58.6(5) . . . . ?
O8 S6 O7 B6 -125.5(5) . . . . ?
O8 S6 C48 F7 -173.2(5) . . . . ?
O8 S6 C48 F8 62.9(6) . . . . ?
O8 S6 C48 F9 -57.3(6) . . . . ?
O9 S6 O7 B6 13.3(6) . . . . ?
O9 S6 C48 F7 60.3(5) . . . . ?
O9 S6 C48 F8 -63.6(6) . . . . ?
O9 S6 C48 F9 176.2(5) . . . . ?
N15 C34 C35 C36 -56.0(6) . . . . ?
N15 B5 B6 O7 125.9(6) . . . . ?
N15 B5 B6 N16 -0.5(5) . . . . ?
N15 B5 B6 N19 -117.9(4) . . . . ?
N17 C37 C38 C39 50.7(7) . . . . ?
N18 C41 C42 C43 -49.9(6) . . . . ?
N18 B5 B6 O7 -117.7(6) . . . . ?
N18 B5 B6 N16 115.9(4) . . . . ?
N18 B5 B6 N19 -1.4(5) . . . . ?
N20 C44 C45 C46 -50.4(6) . . . . ?
N21 B5 B6 O7 4.8(9) . . . . ?
N21 B5 B6 N16 -121.6(5) . . . . ?
N21 B5 B6 N19 121.1(5) . . . . ?
C33 N15 C34 C35 38.0(7) . . . . ?
C33 N15 B5 N18 -103.9(5) . . . . ?
C33 N15 B5 N21 132.8(5) . . . . ?
C33 N15 B5 B6 1.3(6) . . . . ?
C33 N16 C39 C38 34.3(8) . . . . ?
C33 N16 B6 O7 -138.9(5) . . . . ?
C33 N16 B6 N19 106.8(5) . . . . ?
C33 N16 B6 B5 -0.4(6) . . . . ?
C33 N17 C36 C35 -14.8(8) . . . . ?
C33 N17 C37 C38 -20.5(8) . . . . ?
C34 N15 C33 N16 174.2(5) . . . . ?
C34 N15 C33 N17 -6.3(8) . . . . ?
C34 N15 B5 N18 80.5(7) . . . . ?
C34 N15 B5 N21 -42.7(7) . . . . ?
C34 N15 B5 B6 -174.2(5) . . . . ?
C34 C35 C36 N17 44.8(7) . . . . ?
C36 N17 C33 N15 -5.9(8) . . . . ?
C36 N17 C33 N16 173.5(5) . . . . ?
C36 N17 C37 C38 160.6(5) . . . . ?
C37 N17 C33 N15 175.1(5) . . . . ?
C37 N17 C33 N16 -5.4(8) . . . . ?
C37 N17 C36 C35 164.2(5) . . . . ?
C37 C38 C39 N16 -57.7(7) . . . . ?
C39 N16 C33 N15 177.2(5) . . . . ?
C39 N16 C33 N17 -2.3(8) . . . . ?
C39 N16 B6 O7 45.6(7) . . . . ?
C39 N16 B6 N19 -68.7(7) . . . . ?
C39 N16 B6 B5 -175.8(5) . . . . ?
C40 N18 C41 C42 28.9(7) . . . . ?
C40 N18 B5 N15 102.8(5) . . . . ?
C40 N18 B5 N21 -134.9(5) . . . . ?
C40 N18 B5 B6 -2.9(6) . . . . ?
C40 N19 C46 C45 -34.2(8) . . . . ?
C40 N19 B6 O7 140.1(5) . . . . ?
C40 N19 B6 N16 -101.5(6) . . . . ?
C40 N19 B6 B5 5.6(6) . . . . ?
C40 N20 C43 C42 -37.3(7) . . . . ?
C40 N20 C44 C45 28.0(7) . . . . ?
C41 N18 C40 N19 172.8(5) . . . . ?
C41 N18 C40 N20 -10.0(8) . . . . ?
C41 N18 B5 N15 -62.2(7) . . . . ?
C41 N18 B5 N21 60.2(7) . . . . ?
C41 N18 B5 B6 -167.9(5) . . . . ?
C41 C42 C43 N20 53.4(6) . . . . ?
C43 N20 C40 N18 14.3(8) . . . . ?
C43 N20 C40 N19 -168.6(5) . . . . ?
C43 N20 C44 C45 -169.7(5) . . . . ?
C44 N20 C40 N18 175.7(5) . . . . ?
C44 N20 C40 N19 -7.3(8) . . . . ?
C44 N20 C43 C42 160.4(5) . . . . ?
C44 C45 C46 N19 53.2(7) . . . . ?
C46 N19 C40 N18 -172.0(5) . . . . ?
C46 N19 C40 N20 10.8(9) . . . . ?
C46 N19 B6 O7 -57.0(7) . . . . ?
C46 N19 B6 N16 61.4(7) . . . . ?
C46 N19 B6 B5 168.5(5) . . . . ?
C48 S6 O7 B6 124.0(5) . . . . ?
B5 N15 C33 N16 -1.7(7) . . . . ?
B5 N15 C33 N17 177.7(5) . . . . ?
B5 N15 C34 C35 -146.9(5) . . . . ?
B5 N18 C40 N19 7.3(7) . . . . ?
B5 N18 C40 N20 -175.5(5) . . . . ?
B5 N18 C41 C42 -167.5(5) . . . . ?
B6 N16 C33 N15 1.3(6) . . . . ?
B6 N16 C33 N17 -178.1(5) . . . . ?
B6 N16 C39 C38 -150.6(5) . . . . ?
B6 N19 C40 N18 -8.4(7) . . . . ?
B6 N19 C40 N20 174.4(5) . . . . ?
B6 N19 C46 C45 164.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2021_dv294_0ma_pl
_database_code_depnum_ccdc_archive 'CCDC 2120347'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H23 B2 Br N7 S'
_chemical_formula_sum            'C15 H23 B2 Br N7 S'
_chemical_formula_weight         434.99
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7035(10)
_cell_length_b                   15.5342(9)
_cell_length_c                   16.8091(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4361.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8156.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0890
-2.00 2.00 -1.00 0.0960
-2.00 -1.00 0.00 0.0640
-1.00 0.00 0.00 0.0610
1.00 0.00 0.00 0.0330
0.00 1.00 0.00 0.1340
0.00 -1.00 0.00 0.0720
-2.00 0.00 1.00 0.0540
2.00 0.00 -1.00 0.0490
-1.00 0.00 2.00 0.0350
0.00 0.00 1.00 0.0160
0.00 0.00 -1.00 0.0540

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3407
_reflns_number_total             4282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0940
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+73.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N7 \\sim C15 \\sim S1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C13B \\sim C14 \\sim C12 \\sim C13: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
3. Others
 Sof(H12C)=Sof(H12D)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Fixed Sof: C13(0.7) H13A(0.7) H13B(0.7) C13B(0.3) H13C(0.3) H13D(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C12(H12C,H12D), C13(H13A,H13B),
  C13B(H13C,H13D), C14(H14A,H14B), C14(H14C,H14D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.53191(5) 0.34971(5) 0.13797(5) 0.0318(2) Uani 1 1 d . . . . .
S1 S 0.65594(17) 0.48474(19) 0.43113(18) 0.0534(7) Uani 1 1 d . U . . .
N1 N 0.3982(4) 0.2748(4) 0.2266(4) 0.0236(14) Uani 1 1 d . . . . .
N2 N 0.4220(3) 0.2959(4) 0.3580(4) 0.0213(13) Uani 1 1 d . . . . .
N3 N 0.2876(4) 0.2887(5) 0.3133(4) 0.0301(16) Uani 1 1 d . . . . .
N4 N 0.5262(4) 0.1812(4) 0.2162(4) 0.0228(13) Uani 1 1 d . . . . .
N5 N 0.5509(4) 0.2023(4) 0.3488(4) 0.0205(13) Uani 1 1 d . . . . .
N6 N 0.5892(4) 0.0705(4) 0.2903(4) 0.0236(14) Uani 1 1 d . . . . .
N7 N 0.5604(4) 0.3673(5) 0.3644(4) 0.0293(16) Uani 1 1 d . U . . .
C1 C 0.3687(4) 0.2861(5) 0.2998(5) 0.0243(16) Uani 1 1 d . . . . .
C2 C 0.3473(5) 0.2594(6) 0.1586(5) 0.0300(18) Uani 1 1 d . . . . .
H2A H 0.342215 0.196660 0.149641 0.036 Uiso 1 1 calc R U . . .
H2B H 0.372012 0.285152 0.110608 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2651(5) 0.2981(6) 0.1714(6) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.268881 0.361592 0.168670 0.045 Uiso 1 1 calc R U . . .
H3B H 0.228836 0.278707 0.128370 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2311(5) 0.2729(6) 0.2489(6) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.181438 0.306034 0.258661 0.049 Uiso 1 1 calc R U . . .
H4B H 0.217054 0.211025 0.247746 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2571(5) 0.2926(7) 0.3945(6) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.208245 0.267615 0.412009 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3132(5) 0.3411(7) 0.4454(6) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.294490 0.337853 0.501187 0.052 Uiso 1 1 calc R U . . .
H6B H 0.312423 0.402339 0.429243 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3986(5) 0.3084(5) 0.4414(5) 0.0299(18) Uani 1 1 d . . . . .
H7A H 0.434962 0.350544 0.466924 0.036 Uiso 1 1 calc R U . . .
H7B H 0.402988 0.253262 0.470574 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5565(4) 0.1501(5) 0.2851(4) 0.0218(15) Uani 1 1 d . . . . .
C9 C 0.5242(6) 0.1288(5) 0.1466(5) 0.0315(19) Uani 1 1 d . . . . .
H9A H 0.530177 0.165879 0.099053 0.038 Uiso 1 1 calc R U . . .
H9B H 0.471551 0.099842 0.143181 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5901(7) 0.0610(7) 0.1464(6) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.582112 0.021308 0.101028 0.060 Uiso 1 1 calc R U . . .
H10B H 0.642789 0.089357 0.139822 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5891(7) 0.0124(6) 0.2208(6) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.636738 -0.025519 0.223074 0.054 Uiso 1 1 calc R U . . .
H11B H 0.540837 -0.024506 0.222410 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6182(5) 0.0380(5) 0.3670(6) 0.0338(19) Uani 1 1 d . U . . .
H12A H 0.662961 -0.002571 0.357734 0.041 Uiso 0.84(8) 1 calc R U P A 1
H12B H 0.574640 0.006068 0.393888 0.041 Uiso 0.84(8) 1 calc R U P A 1
H12C H 0.676938 0.046337 0.369575 0.041 Uiso 0.16(8) 1 calc R U P A 2
H12D H 0.607689 -0.024631 0.369789 0.041 Uiso 0.16(8) 1 calc R U P A 2
C13 C 0.6458(6) 0.1082(7) 0.4191(7) 0.024(2) Uani 0.7 1 d . U P B 1
H13A H 0.694873 0.134491 0.396829 0.029 Uiso 0.7 1 calc R U P B 1
H13B H 0.658620 0.085133 0.472540 0.029 Uiso 0.7 1 calc R U P B 1
C13B C 0.581(2) 0.0800(18) 0.4373(16) 0.035(6) Uani 0.3 1 d . U P B 2
H13C H 0.612250 0.065471 0.485731 0.042 Uiso 0.3 1 calc R U P B 2
H13D H 0.525924 0.058518 0.444459 0.042 Uiso 0.3 1 calc R U P B 2
C14 C 0.5801(5) 0.1760(5) 0.4259(5) 0.0265(17) Uani 1 1 d . U . . .
H14A H 0.535172 0.152459 0.457464 0.032 Uiso 0.84(8) 1 calc R U P A 1
H14B H 0.601385 0.226914 0.454351 0.032 Uiso 0.84(8) 1 calc R U P A 1
H14C H 0.545914 0.202139 0.467463 0.032 Uiso 0.16(8) 1 calc R U P A 2
H14D H 0.635098 0.198562 0.433075 0.032 Uiso 0.16(8) 1 calc R U P A 2
C15 C 0.5946(7) 0.4103(5) 0.3893(5) 0.030(2) Uani 1 1 d . U . . .
B1 B 0.4897(5) 0.2698(5) 0.2297(5) 0.0199(17) Uani 1 1 d . . . . .
B2 B 0.5100(5) 0.2888(5) 0.3271(5) 0.0217(18) 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
Br1 B1 2.101(9) . ?
S1 C15 1.697(11) . ?
N1 C1 1.337(10) . ?
N1 C2 1.445(9) . ?
N1 B1 1.532(10) . ?
N2 C1 1.332(10) . ?
N2 C7 1.469(10) . ?
N2 B2 1.563(10) . ?
N3 C1 1.374(9) . ?
N3 C4 1.457(11) . ?
N3 C5 1.458(11) . ?
N4 C8 1.353(10) . ?
N4 C9 1.426(10) . ?
N4 B1 1.522(10) . ?
N5 C8 1.345(9) . ?
N5 C14 1.444(10) . ?
N5 B2 1.551(10) . ?
N6 C8 1.355(10) . ?
N6 C11 1.477(10) . ?
N6 C12 1.467(11) . ?
N7 C15 0.975(11) . ?
N7 B2 1.608(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.473(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.477(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.461(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.472(13) . ?
C12 C13B 1.48(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(13) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14 1.50(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
B1 B2 1.698(12) . ?

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 C2 122.2(6) . . ?
C1 N1 B1 110.1(6) . . ?
C2 N1 B1 127.3(6) . . ?
C1 N2 C7 122.6(6) . . ?
C1 N2 B2 112.1(6) . . ?
C7 N2 B2 125.2(6) . . ?
C1 N3 C4 120.7(7) . . ?
C1 N3 C5 120.0(7) . . ?
C4 N3 C5 118.4(7) . . ?
C8 N4 C9 120.5(6) . . ?
C8 N4 B1 110.2(6) . . ?
C9 N4 B1 129.0(6) . . ?
C8 N5 C14 121.4(6) . . ?
C8 N5 B2 111.5(6) . . ?
C14 N5 B2 127.2(6) . . ?
C8 N6 C11 120.4(7) . . ?
C8 N6 C12 120.3(6) . . ?
C12 N6 C11 119.0(6) . . ?
C15 N7 B2 174.0(9) . . ?
N1 C1 N3 121.3(7) . . ?
N2 C1 N1 116.4(6) . . ?
N2 C1 N3 122.3(7) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.8(7) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.7(8) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C4 C3 111.3(7) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5 125.0 . . ?
N3 C5 C6 110.0(8) . . ?
C6 C5 H5 125.0 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.7(8) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N2 C7 C6 109.7(7) . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 N6 122.1(7) . . ?
N5 C8 N4 116.1(7) . . ?
N5 C8 N6 121.7(7) . . ?
N4 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
N4 C9 C10 112.3(7) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(8) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N6 C11 H11A 109.4 . . ?
N6 C11 H11B 109.4 . . ?
C10 C11 N6 111.2(7) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N6 C12 H12A 109.3 . . ?
N6 C12 H12B 109.3 . . ?
N6 C12 H12C 108.7 . . ?
N6 C12 H12D 108.7 . . ?
N6 C12 C13 111.8(7) . . ?
N6 C12 C13B 114.3(11) . . ?
H12A C12 H12B 107.9 . . ?
H12C C12 H12D 107.6 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C13B C12 H12C 108.7 . . ?
C13B C12 H12D 108.7 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.3(8) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C12 C13B H13C 109.7 . . ?
C12 C13B H13D 109.7 . . ?
C12 C13B C14 109.8(19) . . ?
H13C C13B H13D 108.2 . . ?
C14 C13B H13C 109.7 . . ?
C14 C13B H13D 109.7 . . ?
N5 C14 C13 111.8(7) . . ?
N5 C14 C13B 113.5(12) . . ?
N5 C14 H14A 109.3 . . ?
N5 C14 H14B 109.3 . . ?
N5 C14 H14C 108.9 . . ?
N5 C14 H14D 108.9 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13B C14 H14C 108.9 . . ?
C13B C14 H14D 108.9 . . ?
H14A C14 H14B 107.9 . . ?
H14C C14 H14D 107.7 . . ?
N7 C15 S1 178.6(10) . . ?
N1 B1 Br1 106.3(5) . . ?
N1 B1 B2 102.9(6) . . ?
N4 B1 Br1 106.9(5) . . ?
N4 B1 N1 116.1(6) . . ?
N4 B1 B2 102.8(6) . . ?
B2 B1 Br1 122.6(5) . . ?
N2 B2 N7 108.0(6) . . ?
N2 B2 B1 98.3(6) . . ?
N5 B2 N2 113.5(6) . . ?
N5 B2 N7 109.6(6) . . ?
N5 B2 B1 99.4(6) . . ?
N7 B2 B1 127.6(7) . . ?

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
Br1 B1 B2 N2 121.8(6) . . . . ?
Br1 B1 B2 N5 -122.6(6) . . . . ?
Br1 B1 B2 N7 1.2(11) . . . . ?
N1 C2 C3 C4 -49.7(10) . . . . ?
N1 B1 B2 N2 2.6(7) . . . . ?
N1 B1 B2 N5 118.2(6) . . . . ?
N1 B1 B2 N7 -117.9(8) . . . . ?
N3 C5 C6 C7 -52.7(12) . . . . ?
N4 C9 C10 C11 51.6(11) . . . . ?
N4 B1 B2 N2 -118.3(6) . . . . ?
N4 B1 B2 N5 -2.7(7) . . . . ?
N4 B1 B2 N7 121.1(8) . . . . ?
N6 C12 C13 C14 52.5(10) . . . . ?
N6 C12 C13B C14 -46(2) . . . . ?
C1 N1 C2 C3 26.6(11) . . . . ?
C1 N1 B1 Br1 -133.9(6) . . . . ?
C1 N1 B1 N4 107.4(8) . . . . ?
C1 N1 B1 B2 -3.9(8) . . . . ?
C1 N2 C7 C6 -21.1(11) . . . . ?
C1 N2 B2 N5 -104.8(7) . . . . ?
C1 N2 B2 N7 133.5(7) . . . . ?
C1 N2 B2 B1 -0.7(8) . . . . ?
C1 N3 C4 C3 -28.7(11) . . . . ?
C1 N3 C5 C6 32.5(12) . . . . ?
C2 N1 C1 N2 177.1(7) . . . . ?
C2 N1 C1 N3 -3.9(12) . . . . ?
C2 N1 B1 Br1 53.3(9) . . . . ?
C2 N1 B1 N4 -65.3(10) . . . . ?
C2 N1 B1 B2 -176.7(7) . . . . ?
C2 C3 C4 N3 50.6(10) . . . . ?
C4 N3 C1 N1 4.6(12) . . . . ?
C4 N3 C1 N2 -176.6(8) . . . . ?
C4 N3 C5 C6 -157.9(8) . . . . ?
C5 N3 C1 N1 173.9(8) . . . . ?
C5 N3 C1 N2 -7.2(12) . . . . ?
C5 N3 C4 C3 161.8(8) . . . . ?
C5 C6 C7 N2 47.0(11) . . . . ?
C7 N2 C1 N1 -179.7(7) . . . . ?
C7 N2 C1 N3 1.4(12) . . . . ?
C7 N2 B2 N5 72.8(9) . . . . ?
C7 N2 B2 N7 -48.9(10) . . . . ?
C7 N2 B2 B1 177.0(7) . . . . ?
C8 N4 C9 C10 -27.4(11) . . . . ?
C8 N4 B1 Br1 133.1(5) . . . . ?
C8 N4 B1 N1 -108.6(7) . . . . ?
C8 N4 B1 B2 2.8(7) . . . . ?
C8 N5 C14 C13 25.0(10) . . . . ?
C8 N5 C14 C13B -25.9(17) . . . . ?
C8 N5 B2 N2 105.4(7) . . . . ?
C8 N5 B2 N7 -133.8(6) . . . . ?
C8 N5 B2 B1 1.9(7) . . . . ?
C8 N6 C11 C10 28.6(12) . . . . ?
C8 N6 C12 C13 -29.3(11) . . . . ?
C8 N6 C12 C13B 23.1(17) . . . . ?
C9 N4 C8 N5 -175.7(7) . . . . ?
C9 N4 C8 N6 3.0(11) . . . . ?
C9 N4 B1 Br1 -53.7(9) . . . . ?
C9 N4 B1 N1 64.6(10) . . . . ?
C9 N4 B1 B2 176.0(7) . . . . ?
C9 C10 C11 N6 -51.1(12) . . . . ?
C11 N6 C8 N4 -3.1(11) . . . . ?
C11 N6 C8 N5 175.5(8) . . . . ?
C11 N6 C12 C13 156.3(8) . . . . ?
C11 N6 C12 C13B -151.3(16) . . . . ?
C12 N6 C8 N4 -177.4(7) . . . . ?
C12 N6 C8 N5 1.3(11) . . . . ?
C12 N6 C11 C10 -157.1(8) . . . . ?
C12 C13 C14 N5 -50.8(10) . . . . ?
C12 C13B C14 N5 47(2) . . . . ?
C14 N5 C8 N4 179.2(6) . . . . ?
C14 N5 C8 N6 0.5(11) . . . . ?
C14 N5 B2 N2 -74.0(9) . . . . ?
C14 N5 B2 N7 46.8(9) . . . . ?
C14 N5 B2 B1 -177.5(7) . . . . ?
B1 N1 C1 N2 3.9(9) . . . . ?
B1 N1 C1 N3 -177.1(7) . . . . ?
B1 N1 C2 C3 -161.4(7) . . . . ?
B1 N4 C8 N5 -1.8(9) . . . . ?
B1 N4 C8 N6 176.9(6) . . . . ?
B1 N4 C9 C10 160.0(8) . . . . ?
B2 N2 C1 N1 -2.0(9) . . . . ?
B2 N2 C1 N3 179.1(7) . . . . ?
B2 N2 C7 C6 161.5(7) . . . . ?
B2 N5 C8 N4 -0.3(9) . . . . ?
B2 N5 C8 N6 -179.0(6) . . . . ?
B2 N5 C14 C13 -155.6(7) . . . . ?
B2 N5 C14 C13B 153.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.169 -0.057 0.860 106.5 41.8 '1 CH2Cl2'
2 0.169 0.557 0.360 106.5 41.2 '1 CH2Cl2'
3 0.331 0.057 0.360 106.5 41.7 '1 CH2Cl2'
4 0.331 0.443 0.860 106.5 42.2 '1 CH2Cl2'
5 0.669 -0.057 0.640 106.5 41.9 '1 CH2Cl2'
6 0.669 0.557 0.140 106.5 41.4 '1 CH2Cl2'
7 0.831 0.057 0.140 106.5 41.9 '1 CH2Cl2'
8 0.831 0.443 0.640 106.5 42.4 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
