# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_gk6_bh3gacl3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234583'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-05
_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         'C28 H43 B Cl3 Ga N2, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C29 H45 B Cl5 Ga N2'
_chemical_formula_weight         679.45
_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'
Ga Ga 0.2307 1.6083 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.1202(5)
_cell_length_b                   16.2970(8)
_cell_length_c                   10.7828(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.539(2)
_cell_angle_gamma                90
_cell_volume                     1695.72(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1433 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.7829. 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    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2682
_reflns_number_total             3091
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.141
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.028
_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)+(0.0325P)²+2.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ga1 Ga 0.40163(4) 0.250000 0.82212(4) 0.02561(15) Uani 1 2 d S T P . .
Cl1 Cl 0.28318(8) 0.14335(5) 0.72958(9) 0.0439(2) Uani 1 1 d . . . . .
Cl2 Cl 0.42763(12) 0.250000 1.02829(11) 0.0367(3) Uani 1 2 d S T P . .
Cl3 Cl -0.05330(16) 0.250000 0.32265(11) 0.0481(3) Uani 1 2 d S T P . .
Cl4 Cl 0.2483(2) 0.250000 0.37192(18) 0.0854(6) Uani 1 2 d S T P . .
N0AA N 0.8437(2) 0.17918(13) 0.85899(19) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.7737(4) 0.250000 0.8378(3) 0.0171(8) Uani 1 2 d S T P . .
C0AA C 0.7768(3) 0.09946(16) 0.8309(3) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.7447(3) 0.06853(17) 0.7040(3) 0.0228(6) Uani 1 1 d . . . . .
C4 C 0.6915(3) -0.01081(19) 0.6834(3) 0.0296(7) Uani 1 1 d . . . . .
H4 H 0.668643 -0.033785 0.598624 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6712(3) -0.05699(19) 0.7843(3) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.634465 -0.110926 0.767938 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7042(3) -0.02483(18) 0.9081(3) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.690266 -0.057022 0.976499 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7577(3) 0.05415(17) 0.9343(3) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.7930(3) 0.08797(17) 1.0721(2) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.817035 0.147355 1.069704 0.030 Uiso 1 1 calc R . . . .
C9 C 0.9182(3) 0.04363(19) 1.1632(3) 0.0303(7) Uani 1 1 d . . . . .
H9A H 0.895559 -0.014394 1.169262 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.942085 0.068676 1.249729 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.997242 0.048226 1.128818 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.6695(4) 0.0810(2) 1.1260(3) 0.0391(8) Uani 1 1 d . . . . .
H10A H 0.587325 0.105369 1.064023 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.690617 0.110236 1.209118 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.651673 0.023096 1.139223 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.7685(3) 0.11601(18) 0.5915(2) 0.0257(6) Uani 1 1 d . . . . .
H11 H 0.800746 0.172375 0.623231 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6336(3) 0.1246(2) 0.4784(3) 0.0354(7) Uani 1 1 d . . . . .
H12A H 0.606923 0.070897 0.437547 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.648019 0.163133 0.413944 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.559768 0.145158 0.511668 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.8814(3) 0.0758(2) 0.5441(3) 0.0326(7) Uani 1 1 d . . . . .
H13A H 0.967984 0.073328 0.615891 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.895819 0.108308 0.472755 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.852565 0.020159 0.513241 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.9965(3) 0.17485(16) 0.9080(3) 0.0210(6) Uani 1 1 d . . . . .
H14A H 1.035002 0.171747 0.833850 0.025 Uiso 1 1 calc R . . . .
H14B H 1.025084 0.124876 0.961550 0.025 Uiso 1 1 calc R . . . .
C15 C 1.0523(4) 0.250000 0.9888(4) 0.0220(8) Uani 1 2 d S T P . .
H15A H 1.154803 0.250000 1.015097 0.026 Uiso 1 2 calc RS T P . .
H15B H 1.022744 0.250000 1.068346 0.026 Uiso 1 2 calc RS T P . .
B1 B 0.6088(5) 0.250000 0.7791(4) 0.0280(11) Uani 1 2 d S T P . .
C2 C 0.1113(8) 0.250000 0.4273(7) 0.155(6) Uani 1 2 d S T P . .
H2A H 0.119791 0.298765 0.483931 0.186 Uiso 0.5 1 calc R . . . .
H2B H 0.119790 0.201235 0.483931 0.186 Uiso 0.5 1 calc R . . . .
H1A H 0.576(5) 0.250000 0.672(4) 0.036(12) Uiso 1 2 d S T P . .
H1B H 0.561(3) 0.200(2) 0.816(3) 0.041(9) Uiso 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
Ga1 Cl1 2.1755(8) 4_565 ?
Ga1 Cl1 2.1755(8) . ?
Ga1 Cl2 2.1584(12) . ?
Ga1 B1 2.280(5) . ?
Ga1 H1B 1.83(3) . ?
Cl3 C2 1.707(7) . ?
Cl4 C2 1.667(9) . ?
N0AA C1 1.337(3) . ?
N0AA C0AA 1.454(3) . ?
N0AA C14 1.478(3) . ?
C1 B1 1.596(6) . ?
C0AA C3 1.402(4) . ?
C0AA C7 1.398(4) . ?
C3 C4 1.392(4) . ?
C3 C11 1.519(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.523(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.530(4) . ?
C8 C10 1.533(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.539(4) . ?
C11 C13 1.532(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
B1 H1A 1.10(4) . ?
B1 H1B 1.08(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 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
Cl1 Ga1 Cl1 106.06(5) . 4_565 ?
Cl1 Ga1 B1 108.67(7) . . ?
Cl1 Ga1 B1 108.67(7) 4_565 . ?
Cl1 Ga1 H1B 89.7(10) . . ?
Cl1 Ga1 H1B 135.4(10) 4_565 . ?
Cl2 Ga1 Cl1 110.59(3) . 4_565 ?
Cl2 Ga1 Cl1 110.59(3) . . ?
Cl2 Ga1 B1 112.04(12) . . ?
Cl2 Ga1 H1B 101.7(10) . . ?
B1 Ga1 H1B 28.0(10) . . ?
C1 N0AA C0AA 123.1(2) . . ?
C1 N0AA C14 123.1(2) . . ?
C0AA N0AA C14 113.8(2) . . ?
N0AA C1 N0AA 119.3(3) 4_565 . ?
N0AA C1 B1 120.29(16) . . ?
N0AA C1 B1 120.29(16) 4_565 . ?
C3 C0AA N0AA 118.7(2) . . ?
C7 C0AA N0AA 118.3(2) . . ?
C7 C0AA C3 122.8(2) . . ?
C0AA C3 C11 123.4(2) . . ?
C4 C3 C0AA 117.0(2) . . ?
C4 C3 C11 119.5(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C0AA C7 C8 122.6(2) . . ?
C6 C7 C0AA 117.7(2) . . ?
C6 C7 C8 119.7(2) . . ?
C7 C8 H8 108.2 . . ?
C7 C8 C9 111.2(2) . . ?
C7 C8 C10 111.4(2) . . ?
C9 C8 H8 108.2 . . ?
C9 C8 C10 109.5(2) . . ?
C10 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 107.9 . . ?
C3 C11 C12 111.2(2) . . ?
C3 C11 C13 111.3(2) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 110.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N0AA C14 H14A 109.7 . . ?
N0AA C14 H14B 109.7 . . ?
N0AA C14 C15 109.6(2) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 C14 108.4(3) . 4_565 ?
C14 C15 H15A 110.0 4_565 . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 4_565 . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
Ga1 B1 H1A 102(2) . . ?
Ga1 B1 H1B 52.5(17) . . ?
C1 B1 Ga1 146.6(3) . . ?
C1 B1 H1A 112(2) . . ?
C1 B1 H1B 112.3(17) . . ?
H1A B1 H1B 111(2) . . ?
Cl3 C2 H2A 107.1 . . ?
Cl3 C2 H2B 107.1 . . ?
Cl4 C2 Cl3 121.0(5) . . ?
Cl4 C2 H2A 107.1 . . ?
Cl4 C2 H2B 107.1 . . ?
H2A C2 H2B 106.8 . . ?

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
N0AA C1 B1 Ga1 92.0(3) . . . . ?
N0AA C1 B1 Ga1 -92.0(3) 4_565 . . . ?
N0AA C0AA C3 C4 174.7(2) . . . . ?
N0AA C0AA C3 C11 -3.6(4) . . . . ?
N0AA C0AA C7 C6 -174.7(2) . . . . ?
N0AA C0AA C7 C8 5.2(4) . . . . ?
N0AA C14 C15 C14 -54.5(4) . . . 4_565 ?
C1 N0AA C0AA C3 84.2(3) . . . . ?
C1 N0AA C0AA C7 -100.9(3) . . . . ?
C1 N0AA C14 C15 27.8(4) . . . . ?
C0AA N0AA C1 N0AA -176.0(2) . . . 4_565 ?
C0AA N0AA C1 B1 0.0(4) . . . . ?
C0AA N0AA C14 C15 -154.6(2) . . . . ?
C0AA C3 C4 C5 0.1(4) . . . . ?
C0AA C3 C11 C12 -123.6(3) . . . . ?
C0AA C3 C11 C13 112.9(3) . . . . ?
C0AA C7 C8 C9 -110.9(3) . . . . ?
C0AA C7 C8 C10 126.7(3) . . . . ?
C3 C0AA C7 C6 -0.1(4) . . . . ?
C3 C0AA C7 C8 179.9(2) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C3 C11 C12 58.1(4) . . . . ?
C4 C3 C11 C13 -65.4(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C0AA -0.1(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C9 69.1(3) . . . . ?
C6 C7 C8 C10 -53.3(3) . . . . ?
C7 C0AA C3 C4 0.1(4) . . . . ?
C7 C0AA C3 C11 -178.2(3) . . . . ?
C11 C3 C4 C5 178.5(3) . . . . ?
C14 N0AA C1 N0AA 1.4(5) . . . 4_565 ?
C14 N0AA C1 B1 177.4(3) . . . . ?
C14 N0AA C0AA C3 -93.4(3) . . . . ?
C14 N0AA C0AA C7 81.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT410_mo_gk6_bh3gacl3_0m_a 
;
PROBLEM: Short Intra H...H Contact  H1B      ..H1B      .       1.63 Ang.  
RESPONSE: it is a consequence of crystal packing (symmetry)
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5BCl2AlCl3_0ma
_database_code_depnum_ccdc_archive 'CCDC 2234585'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_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         'C28 H41 B Cl3 Ga N2 O2, C H2 CL2'
_chemical_formula_sum            'C29 H43 B Cl5 Ga N2 O2'
_chemical_formula_weight         709.43
_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'
Ga Ga 0.2307 1.6083 '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'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.6403(13)
_cell_length_b                   16.180(2)
_cell_length_c                   10.8244(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.793(4)
_cell_angle_gamma                90
_cell_volume                     1730.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            58209
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3863
_reflns_number_total             4107
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.130
_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)+(0.0363P)²+16.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.94 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H17A(0.5) H17B(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ga1 Ga 0.40336(7) 0.250000 0.87268(8) 0.0200(2) Uani 1 2 d S T P . .
Cl1 Cl 0.29515(14) 0.35828(9) 0.76520(15) 0.0332(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41832(18) 0.250000 1.07714(19) 0.0282(4) Uani 1 2 d S T P . .
O1 O 0.5540(6) 0.250000 0.6455(6) 0.0394(15) Uani 1 2 d DS T P . .
O2 O 0.5754(5) 0.250000 0.8748(5) 0.0199(10) Uani 1 2 d S T P . .
N1 N 0.8526(4) 0.3216(2) 0.8475(4) 0.0144(7) Uani 1 1 d . . . . .
C3 C 1.0021(4) 0.3259(3) 0.9071(5) 0.0212(9) Uani 1 1 d . . . . .
H3A H 1.030466 0.376005 0.963159 0.025 Uiso 1 1 calc R U . . .
H3B H 1.039446 0.329192 0.835996 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0554(6) 0.250000 0.9905(7) 0.0217(14) Uani 1 2 d S T P . .
H4A H 1.026313 0.250000 1.067387 0.026 Uiso 1 2 calc R U P . .
H4B H 1.155566 0.250000 1.024841 0.026 Uiso 1 2 calc R U P . .
C5 C 0.7826(4) 0.3999(3) 0.8153(4) 0.0157(8) Uani 1 1 d . . . . .
C6 C 0.7519(5) 0.4327(3) 0.6867(5) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.6969(5) 0.5121(3) 0.6629(5) 0.0245(10) Uani 1 1 d . . . . .
H7 H 0.674056 0.535982 0.577092 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6750(5) 0.5570(3) 0.7629(5) 0.0274(11) Uani 1 1 d . . . . .
H8 H 0.639611 0.611512 0.745526 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7044(5) 0.5225(3) 0.8872(5) 0.0244(10) Uani 1 1 d . . . . .
H9 H 0.686532 0.553299 0.953645 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7597(4) 0.4435(3) 0.9173(5) 0.0182(9) Uani 1 1 d . . . . .
C11 C 0.7934(5) 0.4082(3) 1.0561(5) 0.0229(10) Uani 1 1 d . . . . .
H11 H 0.817965 0.348678 1.054830 0.027 Uiso 1 1 calc R U . . .
C12 C 0.9150(6) 0.4535(4) 1.1565(5) 0.0298(11) Uani 1 1 d . . . . .
H12A H 0.992470 0.449244 1.128610 0.045 Uiso 1 1 calc R U . . .
H12B H 0.938257 0.428329 1.244591 0.045 Uiso 1 1 calc R U . . .
H12C H 0.892065 0.511820 1.160605 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6730(6) 0.4137(4) 1.0995(6) 0.0343(13) Uani 1 1 d . . . . .
H13A H 0.657790 0.471536 1.117025 0.051 Uiso 1 1 calc R U . . .
H13B H 0.691397 0.381067 1.180580 0.051 Uiso 1 1 calc R U . . .
H13C H 0.592133 0.392034 1.028680 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7773(5) 0.3867(3) 0.5758(5) 0.0234(10) Uani 1 1 d . . . . .
H14 H 0.809107 0.329753 0.608823 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6481(6) 0.3782(4) 0.4524(5) 0.0328(12) Uani 1 1 d . . . . .
H15A H 0.574675 0.357914 0.478448 0.049 Uiso 1 1 calc R U . . .
H15B H 0.663364 0.338941 0.390395 0.049 Uiso 1 1 calc R U . . .
H15C H 0.623275 0.432141 0.409117 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8890(6) 0.4286(4) 0.5406(5) 0.0322(12) Uani 1 1 d . . . . .
H16A H 0.863053 0.485870 0.513712 0.048 Uiso 1 1 calc R U . . .
H16B H 0.901400 0.398709 0.467211 0.048 Uiso 1 1 calc R U . . .
H16C H 0.973859 0.427950 0.618449 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7856(6) 0.250000 0.8242(6) 0.0141(11) Uani 1 2 d S T P . .
B1 B 0.6211(7) 0.250000 0.7770(8) 0.0184(14) Uani 1 2 d S T P . .
H1 H 0.456(2) 0.250000 0.610(8) 0.02(2) Uiso 1 2 d DS . P . .
Cl3 Cl 0.2416(3) 0.250000 0.3995(3) 0.0556(7) Uani 1 2 d S TU P . .
Cl4 Cl -0.0522(2) 0.250000 0.3274(2) 0.0373(5) Uani 1 2 d S T P . .
C17 C 0.1054(13) 0.250000 0.4547(14) 0.081(4) Uani 1 2 d S TU P . .
H17A H 0.112799 0.200608 0.510915 0.097 Uiso 0.5 1 calc R U P . .
H17B H 0.112799 0.299392 0.510915 0.097 Uiso 0.5 1 calc R U P . .


_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
Ga1 Cl1 2.1803(14) 4_565 ?
Ga1 Cl1 2.1803(14) . ?
Ga1 Cl2 2.159(2) . ?
Ga1 O2 1.822(5) . ?
O1 B1 1.334(10) . ?
O1 H1 0.97(2) . ?
O2 B1 1.320(9) . ?
N1 C3 1.480(5) . ?
N1 C5 1.446(6) . ?
N1 C20 1.334(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.410(6) . ?
C5 C10 1.405(6) . ?
C6 C7 1.397(7) . ?
C6 C14 1.519(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(7) . ?
C10 C11 1.521(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.532(7) . ?
C11 C13 1.522(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.527(7) . ?
C14 C16 1.534(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 B1 1.631(9) . ?
Cl3 C17 1.760(15) . ?
Cl4 C17 1.731(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 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
Cl1 Ga1 Cl1 106.93(8) . 4_565 ?
Cl2 Ga1 Cl1 111.73(5) . 4_565 ?
Cl2 Ga1 Cl1 111.74(5) . . ?
O2 Ga1 Cl1 109.63(9) . . ?
O2 Ga1 Cl1 109.63(9) . 4_565 ?
O2 Ga1 Cl2 107.18(16) . . ?
B1 O1 H1 119(5) . . ?
B1 O2 Ga1 131.1(5) . . ?
C5 N1 C3 115.9(4) . . ?
C20 N1 C3 122.5(4) . . ?
C20 N1 C5 121.6(4) . . ?
N1 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
N1 C3 C4 109.1(4) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C3 C4 C3 109.4(6) . 4_565 ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 4_565 . ?
C3 C4 H4B 109.8 4_565 . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.5(4) . . ?
C10 C5 N1 118.4(4) . . ?
C10 C5 C6 122.9(4) . . ?
C5 C6 C14 123.5(4) . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C14 119.4(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C11 122.8(4) . . ?
C9 C10 C5 117.3(4) . . ?
C9 C10 C11 119.9(4) . . ?
C10 C11 H11 108.3 . . ?
C10 C11 C12 110.4(4) . . ?
C10 C11 C13 111.5(4) . . ?
C12 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
C13 C11 C12 109.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.8 . . ?
C6 C14 C15 111.7(4) . . ?
C6 C14 C16 111.1(4) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 110.6(4) . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C20 N1 120.4(6) . 4_565 ?
N1 C20 B1 119.7(3) . . ?
N1 C20 B1 119.7(3) 4_565 . ?
O1 B1 C20 114.9(6) . . ?
O2 B1 O1 130.2(7) . . ?
O2 B1 C20 114.9(6) . . ?
Cl3 C17 H17A 108.8 . . ?
Cl3 C17 H17B 108.8 . . ?
Cl4 C17 Cl3 114.0(8) . . ?
Cl4 C17 H17A 108.8 . . ?
Cl4 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?

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
Ga1 O2 B1 O1 0.000(5) . . . . ?
Ga1 O2 B1 C20 180.000(2) . . . . ?
Cl1 Ga1 O2 B1 -58.55(7) . . . . ?
Cl1 Ga1 O2 B1 58.55(7) 4_565 . . . ?
Cl2 Ga1 O2 B1 180.000(3) . . . . ?
N1 C3 C4 C3 54.8(7) . . . 4_565 ?
N1 C5 C6 C7 -173.6(4) . . . . ?
N1 C5 C6 C14 5.6(7) . . . . ?
N1 C5 C10 C9 173.7(4) . . . . ?
N1 C5 C10 C11 -5.9(6) . . . . ?
N1 C20 B1 O1 -92.1(5) 4_565 . . . ?
N1 C20 B1 O1 92.1(5) . . . . ?
N1 C20 B1 O2 87.9(5) 4_565 . . . ?
N1 C20 B1 O2 -87.9(5) . . . . ?
C3 N1 C5 C6 91.6(5) . . . . ?
C3 N1 C5 C10 -82.5(5) . . . . ?
C3 N1 C20 N1 -3.9(8) . . . 4_565 ?
C3 N1 C20 B1 171.8(5) . . . . ?
C5 N1 C3 C4 153.8(4) . . . . ?
C5 N1 C20 N1 176.1(4) . . . 4_565 ?
C5 N1 C20 B1 -8.3(7) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C14 C15 123.7(5) . . . . ?
C5 C6 C14 C16 -112.3(5) . . . . ?
C5 C10 C11 C12 109.4(5) . . . . ?
C5 C10 C11 C13 -128.2(5) . . . . ?
C6 C5 C10 C9 -0.1(7) . . . . ?
C6 C5 C10 C11 -179.7(4) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C7 C6 C14 C15 -57.1(6) . . . . ?
C7 C6 C14 C16 66.8(6) . . . . ?
C7 C8 C9 C10 1.7(8) . . . . ?
C8 C9 C10 C5 -0.9(7) . . . . ?
C8 C9 C10 C11 178.8(5) . . . . ?
C9 C10 C11 C12 -70.3(6) . . . . ?
C9 C10 C11 C13 52.1(6) . . . . ?
C10 C5 C6 C7 0.2(7) . . . . ?
C10 C5 C6 C14 179.4(4) . . . . ?
C14 C6 C7 C8 -178.6(5) . . . . ?
C20 N1 C3 C4 -26.3(6) . . . . ?
C20 N1 C5 C6 -88.3(6) . . . . ?
C20 N1 C5 C10 97.5(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_gk_bhgawater_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234584'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_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         'C28 H41 B Cl6 Ga2 N2 O'
_chemical_formula_sum            'C28 H41 B Cl6 Ga2 N2 O'
_chemical_formula_weight         784.58
_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'
Ga Ga 0.2307 1.6083 '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'

_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                   10.613(4)
_cell_length_b                   11.052(4)
_cell_length_c                   18.616(7)
_cell_angle_alpha                76.655(13)
_cell_angle_beta                 88.743(12)
_cell_angle_gamma                66.846(13)
_cell_volume                     1947.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.8574. 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    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            115182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9496
_reflns_number_total             12343
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.054
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         12343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.038
_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)+(0.0628P)²+3.2286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C30(H30), C26(H26), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C25(H25), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C6(H6A,H6B,H6C), C7(H7A,H7B,
 H7C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ga1 Ga 0.67016(3) 0.44991(3) 0.30963(2) 0.02462(8) Uani 1 1 d . . . . .
Ga2 Ga 1.00094(4) 0.25262(3) 0.21689(2) 0.03415(9) Uani 1 1 d . . . . .
Cl3 Cl 0.78111(9) 0.41840(8) 0.20360(4) 0.04009(18) Uani 1 1 d . . . . .
Cl5 Cl 0.80022(10) 0.30938(8) 0.40289(4) 0.04325(19) Uani 1 1 d . . . . .
Cl4 Cl 0.48038(10) 0.42960(9) 0.29373(5) 0.04372(19) Uani 1 1 d . . . . .
Cl2 Cl 0.96902(15) 0.06842(10) 0.24406(8) 0.0724(3) Uani 1 1 d . . . . .
Cl6 Cl 1.11712(12) 0.28206(14) 0.29820(7) 0.0688(3) Uani 1 1 d . . . . .
Cl1 Cl 1.06645(16) 0.29907(14) 0.10844(6) 0.0883(5) Uani 1 1 d . . . . .
O1 O 0.63435(19) 0.62665(18) 0.30132(10) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.6417(2) 0.9150(2) 0.20099(11) 0.0187(4) Uani 1 1 d . . . . .
N1 N 0.6390(2) 0.9133(2) 0.32597(11) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.6609(2) 0.8493(2) 0.27170(13) 0.0166(4) Uani 1 1 d . . . . .
C29 C 0.6667(3) 0.8318(2) 0.40174(13) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.6705(3) 0.8363(2) 0.14527(13) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.5593(3) 0.8247(3) 0.11201(13) 0.0233(5) Uani 1 1 d . . . . .
C12 C 0.8065(3) 0.7757(3) 0.12709(14) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.5988(3) 1.0628(3) 0.17780(15) 0.0253(5) Uani 1 1 d . . . . .
H4A H 0.544729 1.098668 0.129288 0.030 Uiso 1 1 calc R . . . .
H4B H 0.680644 1.085139 0.172489 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8006(3) 0.7767(3) 0.43478(14) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.5119(3) 1.1269(3) 0.23577(15) 0.0280(5) Uani 1 1 d . . . . .
H3A H 0.424509 1.114217 0.236455 0.034 Uiso 1 1 calc R . . . .
H3B H 0.489610 1.225498 0.223100 0.034 Uiso 1 1 calc R . . . .
C2 C 0.5896(3) 1.0620(2) 0.31180(15) 0.0255(5) Uani 1 1 d . . . . .
H2A H 0.668604 1.087802 0.313831 0.031 Uiso 1 1 calc R . . . .
H2B H 0.528307 1.094596 0.350266 0.031 Uiso 1 1 calc R . . . .
C20 C 0.9241(3) 0.8002(3) 0.15740(15) 0.0286(5) Uani 1 1 d . . . . .
H20 H 0.892341 0.843177 0.199871 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9174(3) 0.8059(3) 0.39615(16) 0.0274(5) Uani 1 1 d . . . . .
H30 H 0.885742 0.850331 0.342804 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7223(4) 0.6805(3) 0.04361(15) 0.0331(6) Uani 1 1 d . . . . .
H11 H 0.740697 0.624931 0.009352 0.040 Uiso 1 1 calc R . . . .
C10 C 0.8291(3) 0.6970(3) 0.07553(15) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.919926 0.653742 0.062039 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5891(3) 0.7442(3) 0.06127(15) 0.0303(6) Uani 1 1 d . . . . .
H9 H 0.516625 0.733009 0.038411 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5868(3) 0.7292(3) 0.51037(15) 0.0300(6) Uani 1 1 d . . . . .
H25 H 0.515393 0.712180 0.536659 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8234(3) 0.6965(3) 0.50688(16) 0.0315(6) Uani 1 1 d . . . . .
H22 H 0.913157 0.657407 0.531102 0.038 Uiso 1 1 calc R . . . .
C26 C 0.4105(3) 0.8750(3) 0.40315(16) 0.0305(6) Uani 1 1 d . . . . .
H26 H 0.409900 0.929340 0.352024 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5566(3) 0.8113(3) 0.43834(14) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.7177(3) 0.6727(3) 0.54386(16) 0.0338(6) Uani 1 1 d . . . . .
H23 H 0.735842 0.616884 0.592795 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4109(3) 0.8980(3) 0.12872(17) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.407532 0.969100 0.154509 0.037 Uiso 1 1 calc R . . . .
C31 C 1.0458(3) 0.6748(3) 0.4001(2) 0.0355(7) Uani 1 1 d . . . . .
H31A H 1.085476 0.635727 0.451450 0.053 Uiso 1 1 calc GR . . . .
H31B H 1.113549 0.695369 0.368714 0.053 Uiso 1 1 calc GR . . . .
H31C H 1.020041 0.609770 0.382831 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.9522(3) 0.9045(3) 0.4299(2) 0.0348(6) Uani 1 1 d . . . . .
H32A H 0.871956 0.990850 0.422368 0.052 Uiso 1 1 calc GR . . . .
H32B H 1.029431 0.919872 0.405844 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.977333 0.865519 0.483072 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.9604(3) 0.8995(4) 0.09669(18) 0.0380(7) Uani 1 1 d . . . . .
H19A H 0.985329 0.861860 0.053134 0.057 Uiso 1 1 calc GR . . . .
H19B H 1.038039 0.913415 0.115316 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.880747 0.986476 0.082966 0.057 Uiso 1 1 calc GR . . . .
C18 C 1.0513(3) 0.6683(4) 0.1852(2) 0.0425(8) Uani 1 1 d . . . . .
H18A H 1.025413 0.603977 0.221515 0.064 Uiso 1 1 calc GR . . . .
H18B H 1.120880 0.687577 0.208537 0.064 Uiso 1 1 calc GR . . . .
H18C H 1.088796 0.628926 0.143398 0.064 Uiso 1 1 calc GR . . . .
B1 B 0.7214(3) 0.6850(3) 0.29333(15) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.3560(3) 0.7675(4) 0.3972(2) 0.0420(8) Uani 1 1 d . . . . .
H27A H 0.342545 0.722333 0.446866 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.422587 0.700283 0.373984 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.268219 0.811239 0.367098 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.3156(3) 0.9710(3) 0.4474(2) 0.0408(7) Uani 1 1 d . . . . .
H28A H 0.222265 1.013749 0.423206 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.349136 1.041111 0.449476 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.314697 0.919521 0.497734 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.3152(4) 0.9682(4) 0.05791(19) 0.0440(8) Uani 1 1 d . . . . .
H6A H 0.351801 1.025896 0.023647 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.223631 1.024042 0.070110 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.308857 0.899642 0.034591 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.3581(4) 0.8013(5) 0.1797(2) 0.0572(12) Uani 1 1 d . . . . .
H7A H 0.264220 0.852398 0.191162 0.086 Uiso 1 1 calc GR . . . .
H7B H 0.417832 0.757668 0.225742 0.086 Uiso 1 1 calc GR . . . .
H7C H 0.358415 0.731947 0.155036 0.086 Uiso 1 1 calc GR . . . .
H1 H 0.833(3) 0.630(3) 0.2966(17) 0.023(8) Uiso 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
Ga1 Cl3 2.3015(10) . ?
Ga1 Cl5 2.1227(10) . ?
Ga1 Cl4 2.1465(12) . ?
Ga1 O1 1.8064(19) . ?
Ga2 Cl3 2.3056(12) . ?
Ga2 Cl2 2.1388(13) . ?
Ga2 Cl6 2.1312(13) . ?
Ga2 Cl1 2.1362(12) . ?
O1 B1 1.307(3) . ?
N2 C1 1.325(3) . ?
N2 C13 1.456(3) . ?
N2 C4 1.469(3) . ?
N1 C1 1.328(3) . ?
N1 C29 1.452(3) . ?
N1 C2 1.475(3) . ?
C1 B1 1.621(4) . ?
C29 C21 1.398(4) . ?
C29 C24 1.409(3) . ?
C13 C8 1.407(4) . ?
C13 C12 1.403(4) . ?
C8 C9 1.392(4) . ?
C8 C5 1.525(4) . ?
C12 C20 1.523(4) . ?
C12 C10 1.395(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.521(4) . ?
C21 C30 1.526(4) . ?
C21 C22 1.394(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C19 1.539(4) . ?
C20 C18 1.533(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.537(4) . ?
C30 C32 1.536(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(4) . ?
C11 C9 1.380(5) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.397(4) . ?
C25 C23 1.373(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C26 H26 1.0000 . ?
C26 C24 1.518(4) . ?
C26 C27 1.537(4) . ?
C26 C28 1.531(4) . ?
C23 H23 0.9500 . ?
C5 H5 1.0000 . ?
C5 C6 1.529(4) . ?
C5 C7 1.529(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1 1.09(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
Cl5 Ga1 Cl3 109.31(4) . . ?
Cl5 Ga1 Cl4 114.74(4) . . ?
Cl4 Ga1 Cl3 105.64(4) . . ?
O1 Ga1 Cl3 100.13(6) . . ?
O1 Ga1 Cl5 116.58(7) . . ?
O1 Ga1 Cl4 108.91(7) . . ?
Cl2 Ga2 Cl3 103.31(6) . . ?
Cl6 Ga2 Cl3 108.12(5) . . ?
Cl6 Ga2 Cl2 116.24(6) . . ?
Cl6 Ga2 Cl1 111.89(7) . . ?
Cl1 Ga2 Cl3 100.95(5) . . ?
Cl1 Ga2 Cl2 114.51(6) . . ?
Ga1 Cl3 Ga2 117.49(4) . . ?
B1 O1 Ga1 127.95(18) . . ?
C1 N2 C13 118.3(2) . . ?
C1 N2 C4 122.0(2) . . ?
C13 N2 C4 119.60(19) . . ?
C1 N1 C29 117.94(19) . . ?
C1 N1 C2 122.5(2) . . ?
C29 N1 C2 119.60(19) . . ?
N2 C1 N1 122.1(2) . . ?
N2 C1 B1 119.3(2) . . ?
N1 C1 B1 118.5(2) . . ?
C21 C29 N1 119.0(2) . . ?
C21 C29 C24 123.0(2) . . ?
C24 C29 N1 118.0(2) . . ?
C8 C13 N2 117.9(2) . . ?
C12 C13 N2 119.1(2) . . ?
C12 C13 C8 123.0(2) . . ?
C13 C8 C5 122.6(2) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C5 120.2(2) . . ?
C13 C12 C20 122.7(2) . . ?
C10 C12 C13 116.8(2) . . ?
C10 C12 C20 120.4(2) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
N2 C4 C3 109.0(2) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C29 C21 C30 122.6(2) . . ?
C22 C21 C29 117.1(2) . . ?
C22 C21 C30 120.3(2) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C4 C3 C2 110.0(2) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
N1 C2 C3 109.4(2) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C12 C20 H20 108.4 . . ?
C12 C20 C19 109.1(2) . . ?
C12 C20 C18 112.2(3) . . ?
C19 C20 H20 108.4 . . ?
C18 C20 H20 108.4 . . ?
C18 C20 C19 110.4(2) . . ?
C21 C30 H30 108.1 . . ?
C21 C30 C31 111.5(2) . . ?
C21 C30 C32 110.3(2) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C32 C30 C31 110.5(2) . . ?
C10 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
C9 C11 C10 120.4(3) . . ?
C12 C10 H10 119.3 . . ?
C11 C10 C12 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C8 C9 H9 119.5 . . ?
C11 C9 C8 121.1(3) . . ?
C11 C9 H9 119.5 . . ?
C24 C25 H25 119.4 . . ?
C23 C25 H25 119.4 . . ?
C23 C25 C24 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C24 C26 H26 108.2 . . ?
C24 C26 C27 111.9(3) . . ?
C24 C26 C28 110.2(2) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C28 C26 C27 109.9(2) . . ?
C29 C24 C26 122.9(2) . . ?
C25 C24 C29 116.9(3) . . ?
C25 C24 C26 120.2(2) . . ?
C25 C23 C22 120.5(3) . . ?
C25 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C8 C5 H5 108.1 . . ?
C8 C5 C6 111.7(3) . . ?
C8 C5 C7 111.7(3) . . ?
C6 C5 H5 108.1 . . ?
C7 C5 H5 108.1 . . ?
C7 C5 C6 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 B1 C1 118.3(2) . . ?
O1 B1 H1 123.9(17) . . ?
C1 B1 H1 117.6(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_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 0.500 0.500 0.000 224.7 40.8 ?
2 0.500 0.500 0.500 18.4 1.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
