# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound1_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 1935353'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H36 B N'
_chemical_formula_sum            'C22 H36 B N'
_chemical_formula_weight         325.33
_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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.094(3)
_cell_length_b                   15.236(3)
_cell_length_c                   17.615(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4050.8(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.295
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0560 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9473. The λ/2 correction factor is 0.00150.'
_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    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                2439
_reflns_number_total             3579
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.044
_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)+(0.0603P)²+0.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1320
_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:
 C7(H7), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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
N001 N 0.70952(10) 0.56321(10) 0.67096(8) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.71628(12) 0.58096(12) 0.74381(10) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.69919(13) 0.50063(13) 0.79272(11) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.60528(14) 0.46778(14) 0.76993(11) 0.0270(5) Uani 1 1 d . . . . .
H3A H 0.5892 0.4175 0.8008 0.032 Uiso 1 1 calc R . . . .
H3B H 0.5621 0.5138 0.7788 0.032 Uiso 1 1 calc R . . . .
C4 C 0.60476(14) 0.44192(14) 0.68544(11) 0.0246(5) Uani 1 1 d . . . . .
H4A H 0.5965 0.3790 0.6807 0.030 Uiso 1 1 calc R . . . .
H4B H 0.5559 0.4708 0.6599 0.030 Uiso 1 1 calc R . . . .
C5 C 0.69276(13) 0.46880(12) 0.64802(11) 0.0193(5) Uani 1 1 d . . . . .
C6 C 0.76683(14) 0.41588(13) 0.68457(11) 0.0232(5) Uani 1 1 d . . . . .
H6A H 0.8235 0.4352 0.6646 0.028 Uiso 1 1 calc R . . . .
H6B H 0.7596 0.3543 0.6720 0.028 Uiso 1 1 calc R . . . .
C7 C 0.76609(14) 0.42715(14) 0.77162(11) 0.0254(5) Uani 1 1 d . . . . .
H7 H 0.7435 0.3723 0.7933 0.030 Uiso 1 1 calc R . . . .
C8 C 0.85877(14) 0.44089(15) 0.80312(12) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.8814 0.4963 0.7859 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.8968 0.3946 0.7857 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.8566 0.4404 0.8576 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.70073(15) 0.51988(14) 0.87777(11) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.7571 0.5443 0.8914 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.6914 0.4664 0.9055 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.6547 0.5610 0.8899 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.69034(14) 0.45654(13) 0.56279(11) 0.0233(5) Uani 1 1 d . . . . .
H10A H 0.6448 0.4930 0.5415 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.6781 0.3962 0.5512 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.7466 0.4727 0.5416 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.71856(12) 0.62930(12) 0.61156(10) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.80304(12) 0.64622(12) 0.58191(10) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.80824(13) 0.69994(13) 0.51795(10) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.8633 0.7110 0.4963 0.027 Uiso 1 1 calc R . . . .
C14 C 0.73355(14) 0.73711(14) 0.48607(11) 0.0252(5) Uani 1 1 d . . . . .
H14 H 0.7382 0.7711 0.4424 0.030 Uiso 1 1 calc R . . . .
C15 C 0.65197(14) 0.72337(13) 0.51946(11) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.6022 0.7504 0.4988 0.028 Uiso 1 1 calc R . . . .
C16 C 0.64209(12) 0.66995(13) 0.58337(10) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.55133(12) 0.66167(13) 0.62013(11) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.5569 0.6218 0.6635 0.026 Uiso 1 1 calc R . . . .
C18 C 0.48224(13) 0.62274(14) 0.56573(12) 0.0289(5) Uani 1 1 d . . . . .
H18A H 0.4772 0.6595 0.5217 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.4259 0.6194 0.5909 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.5004 0.5649 0.5506 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.51977(14) 0.75078(14) 0.65024(12) 0.0302(5) Uani 1 1 d . . . . .
H19A H 0.5616 0.7726 0.6867 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.4630 0.7440 0.6740 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.5150 0.7915 0.6089 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.88783(12) 0.61111(13) 0.61717(11) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.8714 0.5746 0.6607 0.025 Uiso 1 1 calc R . . . .
C21 C 0.93980(14) 0.55374(15) 0.56170(12) 0.0324(6) Uani 1 1 d . . . . .
H21A H 0.9902 0.5289 0.5871 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.9595 0.5888 0.5197 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.9024 0.5074 0.5434 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.94530(14) 0.68674(14) 0.64653(12) 0.0278(5) Uani 1 1 d . . . . .
H22A H 0.9614 0.7242 0.6050 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.9979 0.6635 0.6696 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.9126 0.7199 0.6834 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.73568(16) 0.67563(16) 0.77716(12) 0.0214(5) Uani 1 1 d . . . . .
H1A H 0.7978(13) 0.6709(14) 0.8153(12) 0.033(6) Uiso 1 1 d . . . . .
H1B H 0.6781(14) 0.6939(14) 0.8142(12) 0.036(6) Uiso 1 1 d . . . . .
H1C H 0.7509(14) 0.7245(14) 0.7309(13) 0.039(6) 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
N001 C1 1.315(2) . ?
N001 C5 1.515(2) . ?
N001 C11 1.459(2) . ?
C1 C2 1.519(3) . ?
C1 B1 1.585(3) . ?
C2 C3 1.556(3) . ?
C2 C7 1.553(3) . ?
C2 C9 1.527(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.540(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.538(3) . ?
C5 C6 1.521(3) . ?
C5 C10 1.513(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.543(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.519(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.402(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.395(3) . ?
C12 C20 1.520(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(3) . ?
C16 C17 1.520(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.535(3) . ?
C17 C19 1.533(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.528(3) . ?
C20 C22 1.532(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1A 1.16(2) . ?
B1 H1B 1.12(2) . ?
B1 H1C 1.13(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N001 C5 117.92(15) . . ?
C1 N001 C11 123.41(15) . . ?
C11 N001 C5 118.66(14) . . ?
N001 C1 C2 112.00(16) . . ?
N001 C1 B1 124.27(17) . . ?
C2 C1 B1 123.68(16) . . ?
C1 C2 C3 105.52(16) . . ?
C1 C2 C7 109.56(16) . . ?
C1 C2 C9 113.53(16) . . ?
C7 C2 C3 107.38(16) . . ?
C9 C2 C3 109.20(16) . . ?
C9 C2 C7 111.31(16) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.66(16) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.98(16) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N001 C5 C4 106.42(15) . . ?
N001 C5 C6 105.52(15) . . ?
C6 C5 C4 108.19(16) . . ?
C10 C5 N001 112.69(15) . . ?
C10 C5 C4 111.80(16) . . ?
C10 C5 C6 111.84(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.87(16) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C2 C7 H7 107.2 . . ?
C6 C7 C2 108.83(16) . . ?
C6 C7 H7 107.2 . . ?
C8 C7 C2 114.33(17) . . ?
C8 C7 C6 111.81(17) . . ?
C8 C7 H7 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N001 118.64(16) . . ?
C16 C11 N001 118.84(16) . . ?
C16 C11 C12 122.42(17) . . ?
C11 C12 C20 123.30(16) . . ?
C13 C12 C11 117.39(17) . . ?
C13 C12 C20 119.29(17) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.55(18) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.52(18) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.79(18) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C17 123.69(17) . . ?
C15 C16 C11 117.07(17) . . ?
C15 C16 C17 119.19(17) . . ?
C16 C17 H17 107.8 . . ?
C16 C17 C18 112.22(16) . . ?
C16 C17 C19 110.71(16) . . ?
C18 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 110.30(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.8 . . ?
C12 C20 C21 111.86(15) . . ?
C12 C20 C22 110.48(16) . . ?
C21 C20 H20 107.8 . . ?
C21 C20 C22 110.82(17) . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 B1 H1A 107.9(11) . . ?
C1 B1 H1B 107.3(11) . . ?
C1 B1 H1C 111.8(11) . . ?
H1A B1 H1B 107.9(15) . . ?
H1A B1 H1C 107.3(15) . . ?
H1B B1 H1C 114.4(15) . . ?

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
N001 C1 C2 C3 -56.8(2) . . . . ?
N001 C1 C2 C7 58.5(2) . . . . ?
N001 C1 C2 C9 -176.39(16) . . . . ?
N001 C5 C6 C7 58.9(2) . . . . ?
N001 C11 C12 C13 170.86(16) . . . . ?
N001 C11 C12 C20 -10.8(3) . . . . ?
N001 C11 C16 C15 -171.13(16) . . . . ?
N001 C11 C16 C17 11.3(3) . . . . ?
C1 N001 C5 C4 59.6(2) . . . . ?
C1 N001 C5 C6 -55.2(2) . . . . ?
C1 N001 C5 C10 -177.50(16) . . . . ?
C1 N001 C11 C12 89.3(2) . . . . ?
C1 N001 C11 C16 -94.2(2) . . . . ?
C1 C2 C3 C4 61.6(2) . . . . ?
C1 C2 C7 C6 -49.1(2) . . . . ?
C1 C2 C7 C8 76.7(2) . . . . ?
C2 C3 C4 C5 -7.9(2) . . . . ?
C3 C2 C7 C6 65.0(2) . . . . ?
C3 C2 C7 C8 -169.21(17) . . . . ?
C3 C4 C5 N001 -48.4(2) . . . . ?
C3 C4 C5 C6 64.5(2) . . . . ?
C3 C4 C5 C10 -171.87(17) . . . . ?
C4 C5 C6 C7 -54.6(2) . . . . ?
C5 N001 C1 C2 -3.9(2) . . . . ?
C5 N001 C1 B1 178.67(17) . . . . ?
C5 N001 C11 C12 -89.8(2) . . . . ?
C5 N001 C11 C16 86.7(2) . . . . ?
C5 C6 C7 C2 -8.9(2) . . . . ?
C5 C6 C7 C8 -136.17(18) . . . . ?
C7 C2 C3 C4 -55.2(2) . . . . ?
C9 C2 C3 C4 -176.00(17) . . . . ?
C9 C2 C7 C6 -175.54(17) . . . . ?
C9 C2 C7 C8 -49.7(2) . . . . ?
C10 C5 C6 C7 -178.21(17) . . . . ?
C11 N001 C1 C2 177.00(16) . . . . ?
C11 N001 C1 B1 -0.4(3) . . . . ?
C11 N001 C5 C4 -121.23(17) . . . . ?
C11 N001 C5 C6 123.97(17) . . . . ?
C11 N001 C5 C10 1.6(2) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C11 C12 C20 C21 120.7(2) . . . . ?
C11 C12 C20 C22 -115.4(2) . . . . ?
C11 C16 C17 C18 -121.3(2) . . . . ?
C11 C16 C17 C19 115.0(2) . . . . ?
C12 C11 C16 C15 5.3(3) . . . . ?
C12 C11 C16 C17 -172.31(17) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
C13 C12 C20 C21 -61.0(2) . . . . ?
C13 C12 C20 C22 62.9(2) . . . . ?
C13 C14 C15 C16 -2.4(3) . . . . ?
C14 C15 C16 C11 -1.2(3) . . . . ?
C14 C15 C16 C17 176.52(18) . . . . ?
C15 C16 C17 C18 61.2(2) . . . . ?
C15 C16 C17 C19 -62.6(2) . . . . ?
C16 C11 C12 C13 -5.5(3) . . . . ?
C16 C11 C12 C20 172.79(17) . . . . ?
C20 C12 C13 C14 -176.68(18) . . . . ?
B1 C1 C2 C3 120.62(19) . . . . ?
B1 C1 C2 C7 -124.06(19) . . . . ?
B1 C1 C2 C9 1.1(3) . . . . ?

_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_Compound7_0m
_database_code_depnum_ccdc_archive 'CCDC 1935359'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H38 B N O2'
_chemical_formula_sum            'C28 H38 B N O2'
_chemical_formula_weight         431.40
_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'
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                   10.1548(9)
_cell_length_b                   15.6206(13)
_cell_length_c                   16.2411(14)
_cell_angle_alpha                72.926(2)
_cell_angle_beta                 83.939(2)
_cell_angle_gamma                89.112(2)
_cell_volume                     2448.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0537 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.9513. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                6441
_reflns_number_total             8661
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.006
_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)+(0.0487P)²+0.5369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1043
_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:
 C1(H1), C3(H3), C17(H17), C20(H20), C29(H29), C31(H31), C45(H45), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C32(H32A,H32B), C34(H34A,H34B),
 C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C28(H28),
 C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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
O1 O 0.44868(11) 0.89271(7) 0.79455(7) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.48764(11) 0.74233(7) 0.83791(7) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.23799(12) 0.71654(8) 0.96897(8) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.31220(15) 0.80226(10) 0.93751(10) 0.0159(4) Uani 1 1 d . . . . .
H1 H 0.2476 0.8522 0.9238 0.019 Uiso 1 1 calc R . . . .
C2 C 0.38842(15) 0.81062(11) 1.01395(10) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.28712(16) 0.82759(11) 1.08566(10) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.3320 0.8132 1.1399 0.024 Uiso 1 1 calc R . . . .
C4 C 0.17168(16) 0.75999(11) 1.10214(10) 0.0197(4) Uani 1 1 d . . . . .
H4A H 0.1457 0.7362 1.1652 0.024 Uiso 1 1 calc R . . . .
H4B H 0.0944 0.7907 1.0748 0.024 Uiso 1 1 calc R . . . .
C5 C 0.21085(16) 0.68234(11) 1.06519(10) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.34398(17) 0.64824(11) 1.09835(11) 0.0223(4) Uani 1 1 d . . . . .
H6A H 0.3661 0.5912 1.0856 0.027 Uiso 1 1 calc R . . . .
H6B H 0.3383 0.6373 1.1618 0.027 Uiso 1 1 calc R . . . .
C7 C 0.45187(16) 0.71952(11) 1.05286(11) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.5124 0.7250 1.0951 0.025 Uiso 1 1 calc R . . . .
H7B H 0.5045 0.7009 1.0063 0.025 Uiso 1 1 calc R . . . .
C8 C 0.10347(17) 0.61032(11) 1.09360(11) 0.0251(4) Uani 1 1 d . . . . .
H8A H 0.0185 0.6367 1.0769 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.0971 0.5842 1.1566 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.1253 0.5635 1.0656 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.23689(18) 0.92293(11) 1.06918(12) 0.0269(4) Uani 1 1 d . . . . .
H9A H 0.1973 0.9409 1.0143 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.3110 0.9636 1.0662 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.1701 0.9256 1.1165 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.49531(16) 0.88401(11) 0.98332(11) 0.0224(4) Uani 1 1 d . . . . .
H10A H 0.5671 0.8655 0.9473 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.5304 0.8942 1.0337 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.4571 0.9395 0.9493 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.15882(15) 0.68745(10) 0.91408(10) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.04170(16) 0.73167(11) 0.88622(10) 0.0191(4) Uani 1 1 d . . . . .
C13 C -0.03538(16) 0.69659(11) 0.83727(10) 0.0226(4) Uani 1 1 d . . . . .
H13 H -0.1127 0.7271 0.8171 0.027 Uiso 1 1 calc R . . . .
C14 C -0.00187(17) 0.61873(12) 0.81755(11) 0.0250(4) Uani 1 1 d . . . . .
H14 H -0.0576 0.5946 0.7862 0.030 Uiso 1 1 calc R . . . .
C15 C 0.11304(17) 0.57586(11) 0.84353(11) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.1364 0.5226 0.8289 0.028 Uiso 1 1 calc R . . . .
C16 C 0.19570(16) 0.60893(11) 0.89073(10) 0.0196(4) Uani 1 1 d . . . . .
C17 C 0.32328(17) 0.55935(11) 0.91404(11) 0.0225(4) Uani 1 1 d . . . . .
H17 H 0.3742 0.5944 0.9430 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2988(2) 0.46483(12) 0.97670(13) 0.0351(5) Uani 1 1 d . . . . .
H18A H 0.2442 0.4683 1.0291 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.3837 0.4377 0.9923 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.2527 0.4281 0.9487 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.40975(18) 0.55310(12) 0.83254(11) 0.0278(4) Uani 1 1 d . . . . .
H19A H 0.3683 0.5113 0.8079 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.4977 0.5316 0.8479 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.4184 0.6124 0.7898 0.042 Uiso 1 1 calc GR . . . .
C20 C -0.00711(16) 0.81572(11) 0.90753(11) 0.0212(4) Uani 1 1 d . . . . .
H20 H 0.0548 0.8300 0.9458 0.025 Uiso 1 1 calc R . . . .
C21 C -0.00442(19) 0.89560(12) 0.82570(12) 0.0325(5) Uani 1 1 d . . . . .
H21A H 0.0857 0.9048 0.7960 0.049 Uiso 1 1 calc GR . . . .
H21B H -0.0322 0.9495 0.8417 0.049 Uiso 1 1 calc GR . . . .
H21C H -0.0650 0.8837 0.7871 0.049 Uiso 1 1 calc GR . . . .
C22 C -0.14604(17) 0.80217(13) 0.95717(12) 0.0327(5) Uani 1 1 d . . . . .
H22A H -0.2096 0.7901 0.9204 0.049 Uiso 1 1 calc GR . . . .
H22B H -0.1715 0.8564 0.9731 0.049 Uiso 1 1 calc GR . . . .
H22C H -0.1457 0.7514 1.0097 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.57410(15) 0.78296(11) 0.76488(10) 0.0186(4) Uani 1 1 d . . . . .
C24 C 0.55231(16) 0.87375(11) 0.73954(11) 0.0216(4) Uani 1 1 d . . . . .
C25 C 0.62652(18) 0.93159(13) 0.67043(11) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.6121 0.9943 0.6536 0.036 Uiso 1 1 calc R . . . .
C26 C 0.72415(18) 0.89289(13) 0.62651(12) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.7786 0.9304 0.5788 0.037 Uiso 1 1 calc R . . . .
C27 C 0.74405(17) 0.80114(12) 0.65048(11) 0.0263(4) Uani 1 1 d . . . . .
H27 H 0.8102 0.7771 0.6181 0.032 Uiso 1 1 calc R . . . .
C28 C 0.66874(16) 0.74377(12) 0.72111(11) 0.0236(4) Uani 1 1 d . . . . .
H28 H 0.6819 0.6809 0.7382 0.028 Uiso 1 1 calc R . . . .
B1 B 0.41313(18) 0.81115(12) 0.85541(12) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.54195(11) 0.87612(7) 0.45566(7) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.51350(10) 0.72375(7) 0.49977(7) 0.0197(3) Uani 1 1 d . . . . .
N006 N 0.77075(13) 0.71202(9) 0.38367(8) 0.0170(3) Uani 1 1 d . . . . .
C29 C 0.68832(15) 0.79246(11) 0.36450(10) 0.0162(4) Uani 1 1 d . . . . .
H29 H 0.7477 0.8464 0.3501 0.019 Uiso 1 1 calc R . . . .
C30 C 0.61920(16) 0.79455(11) 0.28244(10) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.72436(16) 0.81719(11) 0.20288(10) 0.0207(4) Uani 1 1 d . . . . .
H31 H 0.6848 0.8015 0.1552 0.025 Uiso 1 1 calc R . . . .
C32 C 0.84336(16) 0.75580(11) 0.22544(10) 0.0211(4) Uani 1 1 d . . . . .
H32A H 0.8723 0.7317 0.1766 0.025 Uiso 1 1 calc R . . . .
H32B H 0.9180 0.7910 0.2343 0.025 Uiso 1 1 calc R . . . .
C33 C 0.80707(16) 0.67785(11) 0.30786(10) 0.0207(4) Uani 1 1 d . . . . .
C34 C 0.68025(17) 0.63435(12) 0.29339(11) 0.0248(4) Uani 1 1 d . . . . .
H34A H 0.6609 0.5771 0.3395 0.030 Uiso 1 1 calc R . . . .
H34B H 0.6918 0.6217 0.2368 0.030 Uiso 1 1 calc R . . . .
C35 C 0.56524(17) 0.69945(12) 0.29523(11) 0.0239(4) Uani 1 1 d . . . . .
H35A H 0.5092 0.7003 0.2487 0.029 Uiso 1 1 calc R . . . .
H35B H 0.5096 0.6788 0.3514 0.029 Uiso 1 1 calc R . . . .
C36 C 0.50790(16) 0.86221(12) 0.26967(11) 0.0257(4) Uani 1 1 d . . . . .
H36A H 0.4349 0.8405 0.3154 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.4761 0.8698 0.2131 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.5411 0.9198 0.2723 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.76875(18) 0.91505(12) 0.16826(11) 0.0293(4) Uani 1 1 d . . . . .
H37A H 0.6933 0.9521 0.1477 0.044 Uiso 1 1 calc GR . . . .
H37B H 0.8387 0.9221 0.1202 0.044 Uiso 1 1 calc GR . . . .
H37C H 0.8028 0.9339 0.2146 0.044 Uiso 1 1 calc GR . . . .
C38 C 0.92035(18) 0.61252(12) 0.32300(11) 0.0269(4) Uani 1 1 d . . . . .
H38A H 1.0017 0.6445 0.3248 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.9328 0.5849 0.2758 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.8997 0.5659 0.3782 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.84998(15) 0.69350(11) 0.45487(10) 0.0174(4) Uani 1 1 d . . . . .
C40 C 0.95852(15) 0.74909(11) 0.45536(10) 0.0184(4) Uani 1 1 d . . . . .
C41 C 1.03456(16) 0.72510(12) 0.52471(10) 0.0223(4) Uani 1 1 d . . . . .
H41 H 1.1066 0.7627 0.5257 0.027 Uiso 1 1 calc R . . . .
C42 C 1.00755(17) 0.64774(12) 0.59213(11) 0.0252(4) Uani 1 1 d . . . . .
H42 H 1.0623 0.6314 0.6381 0.030 Uiso 1 1 calc R . . . .
C43 C 0.90059(17) 0.59419(12) 0.59248(11) 0.0234(4) Uani 1 1 d . . . . .
H43 H 0.8820 0.5414 0.6395 0.028 Uiso 1 1 calc R . . . .
C44 C 0.81910(16) 0.61554(11) 0.52560(10) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.69969(17) 0.55471(11) 0.53369(11) 0.0232(4) Uani 1 1 d . . . . .
H45 H 0.6456 0.5832 0.4851 0.028 Uiso 1 1 calc R . . . .
C46 C 0.7380(2) 0.46119(12) 0.52772(13) 0.0342(5) Uani 1 1 d . . . . .
H46A H 0.6577 0.4256 0.5320 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.7904 0.4316 0.5752 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.7906 0.4667 0.4722 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.61235(18) 0.54459(12) 0.61925(11) 0.0287(4) Uani 1 1 d . . . . .
H47A H 0.6579 0.5080 0.6675 0.043 Uiso 1 1 calc GR . . . .
H47B H 0.5282 0.5154 0.6180 0.043 Uiso 1 1 calc GR . . . .
H47C H 0.5952 0.6039 0.6268 0.043 Uiso 1 1 calc GR . . . .
C48 C 0.99836(16) 0.83468(11) 0.38327(11) 0.0220(4) Uani 1 1 d . . . . .
H48 H 0.9417 0.8389 0.3355 0.026 Uiso 1 1 calc R . . . .
C49 C 1.14304(17) 0.83358(14) 0.34592(12) 0.0348(5) Uani 1 1 d . . . . .
H49A H 1.2011 0.8320 0.3908 0.052 Uiso 1 1 calc GR . . . .
H49B H 1.1629 0.8876 0.2971 0.052 Uiso 1 1 calc GR . . . .
H49C H 1.1577 0.7804 0.3259 0.052 Uiso 1 1 calc GR . . . .
C50 C 0.97286(19) 0.91758(12) 0.41471(12) 0.0316(4) Uani 1 1 d . . . . .
H50A H 0.8784 0.9202 0.4335 0.047 Uiso 1 1 calc GR . . . .
H50B H 0.9996 0.9716 0.3673 0.047 Uiso 1 1 calc GR . . . .
H50C H 1.0243 0.9138 0.4634 0.047 Uiso 1 1 calc GR . . . .
C51 C 0.44170(16) 0.85218(11) 0.52437(10) 0.0192(4) Uani 1 1 d . . . . .
C52 C 0.42624(15) 0.76058(11) 0.55162(10) 0.0179(4) Uani 1 1 d . . . . .
C53 C 0.33753(16) 0.71702(12) 0.62071(10) 0.0216(4) Uani 1 1 d . . . . .
H53 H 0.3282 0.6536 0.6396 0.026 Uiso 1 1 calc R . . . .
C54 C 0.26199(16) 0.77138(12) 0.66141(11) 0.0226(4) Uani 1 1 d . . . . .
H54 H 0.1999 0.7445 0.7099 0.027 Uiso 1 1 calc R . . . .
C55 C 0.27590(17) 0.86357(12) 0.63252(11) 0.0266(4) Uani 1 1 d . . . . .
H55 H 0.2218 0.8986 0.6611 0.032 Uiso 1 1 calc R . . . .
C56 C 0.36691(18) 0.90667(12) 0.56271(11) 0.0272(4) Uani 1 1 d . . . . .
H56 H 0.3766 0.9700 0.5429 0.033 Uiso 1 1 calc R . . . .
B2 B 0.58302(18) 0.79566(12) 0.44163(12) 0.0170(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.3930(19) . ?
O1 B1 1.389(2) . ?
O2 C23 1.3914(19) . ?
O2 B1 1.385(2) . ?
N1 C1 1.473(2) . ?
N1 C5 1.492(2) . ?
N1 C11 1.431(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.568(2) . ?
C1 B1 1.567(2) . ?
C2 C3 1.551(2) . ?
C2 C7 1.539(2) . ?
C2 C10 1.526(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.539(2) . ?
C3 C9 1.523(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(2) . ?
C5 C6 1.538(2) . ?
C5 C8 1.515(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.539(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C12 1.415(2) . ?
C11 C16 1.420(2) . ?
C12 C13 1.395(2) . ?
C12 C20 1.516(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 C17 1.524(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.534(2) . ?
C17 C19 1.536(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.531(2) . ?
C20 C22 1.534(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.377(2) . ?
C23 C28 1.377(2) . ?
C24 C25 1.375(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
O3 C51 1.3957(19) . ?
O3 B2 1.392(2) . ?
O4 C52 1.3915(19) . ?
O4 B2 1.383(2) . ?
N006 C29 1.473(2) . ?
N006 C33 1.490(2) . ?
N006 C39 1.436(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.562(2) . ?
C29 B2 1.571(2) . ?
C30 C31 1.545(2) . ?
C30 C35 1.539(2) . ?
C30 C36 1.524(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.538(2) . ?
C31 C37 1.523(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(2) . ?
C33 C34 1.536(2) . ?
C33 C38 1.517(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.416(2) . ?
C39 C44 1.420(2) . ?
C40 C41 1.390(2) . ?
C40 C48 1.523(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(2) . ?
C44 C45 1.523(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.534(2) . ?
C45 C47 1.535(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.531(2) . ?
C48 C50 1.535(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.374(2) . ?
C51 C56 1.371(2) . ?
C52 C53 1.375(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(2) . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C24 105.36(13) . . ?
B1 O2 C23 105.42(13) . . ?
C1 N1 C5 114.16(12) . . ?
C11 N1 C1 121.16(12) . . ?
C11 N1 C5 120.86(12) . . ?
N1 C1 H1 108.7 . . ?
N1 C1 C2 106.78(12) . . ?
N1 C1 B1 114.47(13) . . ?
C2 C1 H1 108.7 . . ?
B1 C1 H1 108.7 . . ?
B1 C1 C2 109.38(13) . . ?
C3 C2 C1 108.89(13) . . ?
C7 C2 C1 107.43(12) . . ?
C7 C2 C3 107.20(13) . . ?
C10 C2 C1 111.80(13) . . ?
C10 C2 C3 111.44(13) . . ?
C10 C2 C7 109.90(13) . . ?
C2 C3 H3 107.1 . . ?
C4 C3 C2 107.97(12) . . ?
C4 C3 H3 107.1 . . ?
C9 C3 C2 116.03(14) . . ?
C9 C3 H3 107.1 . . ?
C9 C3 C4 111.16(14) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.00(13) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N1 C5 C4 109.85(13) . . ?
N1 C5 C6 105.75(13) . . ?
N1 C5 C8 112.21(13) . . ?
C4 C5 C6 106.53(13) . . ?
C8 C5 C4 109.88(13) . . ?
C8 C5 C6 112.39(14) . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C5 C6 C7 108.55(13) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C2 C7 C6 110.26(13) . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 122.09(14) . . ?
C12 C11 C16 119.15(14) . . ?
C16 C11 N1 118.68(14) . . ?
C11 C12 C20 123.57(14) . . ?
C13 C12 C11 119.20(15) . . ?
C13 C12 C20 117.22(14) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.43(16) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.68(16) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.46(16) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 122.90(14) . . ?
C15 C16 C11 119.02(15) . . ?
C15 C16 C17 118.08(15) . . ?
C16 C17 H17 107.8 . . ?
C16 C17 C18 113.00(14) . . ?
C16 C17 C19 111.13(14) . . ?
C18 C17 H17 107.8 . . ?
C18 C17 C19 109.00(14) . . ?
C19 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.7 . . ?
C12 C20 C21 111.24(14) . . ?
C12 C20 C22 111.93(14) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C22 110.51(14) . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 O2 109.19(14) . . ?
C24 C23 C28 122.26(16) . . ?
C28 C23 O2 128.55(15) . . ?
C23 C24 O1 108.93(14) . . ?
C25 C24 O1 128.95(16) . . ?
C25 C24 C23 122.12(15) . . ?
C24 C25 H25 121.9 . . ?
C24 C25 C26 116.13(17) . . ?
C26 C25 H25 121.9 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.88(17) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.13(16) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 116.44(16) . . ?
C23 C28 H28 121.8 . . ?
C27 C28 H28 121.8 . . ?
O1 B1 C1 123.12(14) . . ?
O2 B1 O1 111.04(14) . . ?
O2 B1 C1 125.55(15) . . ?
B2 O3 C51 105.06(13) . . ?
B2 O4 C52 105.50(12) . . ?
C29 N006 C33 113.94(12) . . ?
C39 N006 C29 119.88(12) . . ?
C39 N006 C33 121.48(12) . . ?
N006 C29 H29 108.4 . . ?
N006 C29 C30 107.07(12) . . ?
N006 C29 B2 113.66(13) . . ?
C30 C29 H29 108.4 . . ?
C30 C29 B2 110.72(13) . . ?
B2 C29 H29 108.4 . . ?
C31 C30 C29 108.74(13) . . ?
C35 C30 C29 107.42(13) . . ?
C35 C30 C31 107.70(13) . . ?
C36 C30 C29 110.94(13) . . ?
C36 C30 C31 111.05(13) . . ?
C36 C30 C35 110.84(13) . . ?
C30 C31 H31 107.2 . . ?
C32 C31 C30 108.32(13) . . ?
C32 C31 H31 107.2 . . ?
C37 C31 C30 115.50(14) . . ?
C37 C31 H31 107.2 . . ?
C37 C31 C32 110.93(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 110.92(13) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N006 C33 C32 110.65(13) . . ?
N006 C33 C34 105.83(13) . . ?
N006 C33 C38 111.85(13) . . ?
C34 C33 C32 106.22(13) . . ?
C38 C33 C32 109.96(13) . . ?
C38 C33 C34 112.13(14) . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C33 C34 C35 108.39(13) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C30 C35 C34 110.35(13) . . ?
C30 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N006 122.10(14) . . ?
C40 C39 C44 119.69(14) . . ?
C44 C39 N006 118.20(14) . . ?
C39 C40 C48 123.64(14) . . ?
C41 C40 C39 119.09(15) . . ?
C41 C40 C48 117.27(15) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.35(16) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.66(16) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.67(16) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C45 123.62(14) . . ?
C43 C44 C39 118.49(15) . . ?
C43 C44 C45 117.88(15) . . ?
C44 C45 H45 108.0 . . ?
C44 C45 C46 113.02(14) . . ?
C44 C45 C47 111.06(14) . . ?
C46 C45 H45 108.0 . . ?
C46 C45 C47 108.71(14) . . ?
C47 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 107.7 . . ?
C40 C48 C49 111.97(14) . . ?
C40 C48 C50 111.08(14) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 C50 110.44(15) . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 O3 109.14(14) . . ?
C56 C51 O3 128.63(15) . . ?
C56 C51 C52 122.23(15) . . ?
C51 C52 O4 109.16(13) . . ?
C51 C52 C53 122.41(15) . . ?
C53 C52 O4 128.42(15) . . ?
C52 C53 H53 121.9 . . ?
C52 C53 C54 116.12(16) . . ?
C54 C53 H53 121.9 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.21(16) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 121.95(16) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C55 116.05(17) . . ?
C51 C56 H56 122.0 . . ?
C55 C56 H56 122.0 . . ?
O3 B2 C29 121.98(15) . . ?
O4 B2 O3 111.13(14) . . ?
O4 B2 C29 126.77(15) . . ?

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 C24 C25 C26 -179.57(16) . . . . ?
O2 C23 C24 O1 -1.66(18) . . . . ?
O2 C23 C24 C25 177.96(15) . . . . ?
O2 C23 C28 C27 -178.65(15) . . . . ?
N1 C1 C2 C3 -70.80(15) . . . . ?
N1 C1 C2 C7 44.99(15) . . . . ?
N1 C1 C2 C10 165.64(12) . . . . ?
N1 C1 B1 O1 150.99(14) . . . . ?
N1 C1 B1 O2 -35.7(2) . . . . ?
N1 C5 C6 C7 46.81(16) . . . . ?
N1 C11 C12 C13 -176.00(14) . . . . ?
N1 C11 C12 C20 3.2(2) . . . . ?
N1 C11 C16 C15 174.56(14) . . . . ?
N1 C11 C16 C17 -6.2(2) . . . . ?
C1 N1 C5 C4 41.11(17) . . . . ?
C1 N1 C5 C6 -73.48(16) . . . . ?
C1 N1 C5 C8 163.64(13) . . . . ?
C1 N1 C11 C12 -68.1(2) . . . . ?
C1 N1 C11 C16 115.20(16) . . . . ?
C1 C2 C3 C4 47.19(16) . . . . ?
C1 C2 C3 C9 -78.32(17) . . . . ?
C1 C2 C7 C6 -68.18(16) . . . . ?
C2 C1 B1 O1 -89.24(18) . . . . ?
C2 C1 B1 O2 84.04(19) . . . . ?
C2 C3 C4 C5 17.03(18) . . . . ?
C3 C2 C7 C6 48.71(16) . . . . ?
C3 C4 C5 N1 -64.39(17) . . . . ?
C3 C4 C5 C6 49.70(17) . . . . ?
C3 C4 C5 C8 171.70(13) . . . . ?
C4 C5 C6 C7 -70.04(16) . . . . ?
C5 N1 C1 C2 22.87(16) . . . . ?
C5 N1 C1 B1 144.08(13) . . . . ?
C5 N1 C11 C12 88.56(18) . . . . ?
C5 N1 C11 C16 -88.11(18) . . . . ?
C5 C6 C7 C2 18.36(18) . . . . ?
C7 C2 C3 C4 -68.75(16) . . . . ?
C7 C2 C3 C9 165.75(14) . . . . ?
C8 C5 C6 C7 169.57(13) . . . . ?
C9 C3 C4 C5 145.37(14) . . . . ?
C10 C2 C3 C4 170.97(13) . . . . ?
C10 C2 C3 C9 45.46(19) . . . . ?
C10 C2 C7 C6 169.97(13) . . . . ?
C11 N1 C1 C2 -178.98(13) . . . . ?
C11 N1 C1 B1 -57.78(18) . . . . ?
C11 N1 C5 C4 -117.10(15) . . . . ?
C11 N1 C5 C6 128.30(14) . . . . ?
C11 N1 C5 C8 5.4(2) . . . . ?
C11 C12 C13 C14 1.8(2) . . . . ?
C11 C12 C20 C21 114.77(17) . . . . ?
C11 C12 C20 C22 -121.05(17) . . . . ?
C11 C16 C17 C18 115.08(18) . . . . ?
C11 C16 C17 C19 -122.02(17) . . . . ?
C12 C11 C16 C15 -2.2(2) . . . . ?
C12 C11 C16 C17 177.00(14) . . . . ?
C12 C13 C14 C15 -2.6(2) . . . . ?
C13 C12 C20 C21 -66.00(19) . . . . ?
C13 C12 C20 C22 58.2(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C11 1.4(2) . . . . ?
C14 C15 C16 C17 -177.83(15) . . . . ?
C15 C16 C17 C18 -65.7(2) . . . . ?
C15 C16 C17 C19 57.2(2) . . . . ?
C16 C11 C12 C13 0.7(2) . . . . ?
C16 C11 C12 C20 179.87(15) . . . . ?
C20 C12 C13 C14 -177.49(15) . . . . ?
C23 O2 B1 O1 1.28(17) . . . . ?
C23 O2 B1 C1 -172.69(15) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 O1 B1 O2 -2.26(17) . . . . ?
C24 O1 B1 C1 171.88(14) . . . . ?
C24 C23 C28 C27 1.4(2) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
C26 C27 C28 C23 0.3(2) . . . . ?
C28 C23 C24 O1 178.30(14) . . . . ?
C28 C23 C24 C25 -2.1(3) . . . . ?
B1 O1 C24 C23 2.36(17) . . . . ?
B1 O1 C24 C25 -177.22(18) . . . . ?
B1 O2 C23 C24 0.24(17) . . . . ?
B1 O2 C23 C28 -179.72(17) . . . . ?
B1 C1 C2 C3 164.82(13) . . . . ?
B1 C1 C2 C7 -79.40(16) . . . . ?
B1 C1 C2 C10 41.26(17) . . . . ?
O3 C51 C52 O4 -1.54(17) . . . . ?
O3 C51 C52 C53 177.62(14) . . . . ?
O3 C51 C56 C55 -178.03(16) . . . . ?
O4 C52 C53 C54 179.81(15) . . . . ?
N006 C29 C30 C31 -70.86(16) . . . . ?
N006 C29 C30 C35 45.44(16) . . . . ?
N006 C29 C30 C36 166.74(13) . . . . ?
N006 C29 B2 O3 148.64(14) . . . . ?
N006 C29 B2 O4 -35.8(2) . . . . ?
N006 C33 C34 C35 47.65(17) . . . . ?
N006 C39 C40 C41 -177.23(14) . . . . ?
N006 C39 C40 C48 2.4(2) . . . . ?
N006 C39 C44 C43 176.12(14) . . . . ?
N006 C39 C44 C45 -5.3(2) . . . . ?
C29 N006 C33 C32 41.30(18) . . . . ?
C29 N006 C33 C34 -73.35(16) . . . . ?
C29 N006 C33 C38 164.27(14) . . . . ?
C29 N006 C39 C40 -66.34(19) . . . . ?
C29 N006 C39 C44 115.17(16) . . . . ?
C29 C30 C31 C32 48.98(17) . . . . ?
C29 C30 C31 C37 -76.11(17) . . . . ?
C29 C30 C35 C34 -67.72(16) . . . . ?
C30 C29 B2 O3 -90.80(18) . . . . ?
C30 C29 B2 O4 84.76(19) . . . . ?
C30 C31 C32 C33 14.34(18) . . . . ?
C31 C30 C35 C34 49.26(17) . . . . ?
C31 C32 C33 N006 -62.48(17) . . . . ?
C31 C32 C33 C34 51.93(17) . . . . ?
C31 C32 C33 C38 173.47(14) . . . . ?
C32 C33 C34 C35 -70.01(16) . . . . ?
C33 N006 C29 C30 22.13(17) . . . . ?
C33 N006 C29 B2 144.72(14) . . . . ?
C33 N006 C39 C40 87.88(19) . . . . ?
C33 N006 C39 C44 -90.61(18) . . . . ?
C33 C34 C35 C30 17.43(18) . . . . ?
C35 C30 C31 C32 -67.14(16) . . . . ?
C35 C30 C31 C37 167.77(14) . . . . ?
C36 C30 C31 C32 171.32(14) . . . . ?
C36 C30 C31 C37 46.24(19) . . . . ?
C36 C30 C35 C34 170.92(13) . . . . ?
C37 C31 C32 C33 142.09(14) . . . . ?
C38 C33 C34 C35 169.85(14) . . . . ?
C39 N006 C29 C30 178.18(13) . . . . ?
C39 N006 C29 B2 -59.22(18) . . . . ?
C39 N006 C33 C32 -114.32(16) . . . . ?
C39 N006 C33 C34 131.02(15) . . . . ?
C39 N006 C33 C38 8.6(2) . . . . ?
C39 C40 C41 C42 1.0(2) . . . . ?
C39 C40 C48 C49 -124.41(17) . . . . ?
C39 C40 C48 C50 111.60(17) . . . . ?
C39 C44 C45 C46 113.53(18) . . . . ?
C39 C44 C45 C47 -123.99(17) . . . . ?
C40 C39 C44 C43 -2.4(2) . . . . ?
C40 C39 C44 C45 176.15(14) . . . . ?
C40 C41 C42 C43 -2.0(2) . . . . ?
C41 C40 C48 C49 55.2(2) . . . . ?
C41 C40 C48 C50 -68.74(19) . . . . ?
C41 C42 C43 C44 0.8(2) . . . . ?
C42 C43 C44 C39 1.4(2) . . . . ?
C42 C43 C44 C45 -177.22(15) . . . . ?
C43 C44 C45 C46 -67.91(19) . . . . ?
C43 C44 C45 C47 54.6(2) . . . . ?
C44 C39 C40 C41 1.2(2) . . . . ?
C44 C39 C40 C48 -179.12(14) . . . . ?
C48 C40 C41 C42 -178.67(15) . . . . ?
C51 O3 B2 O4 -0.97(17) . . . . ?
C51 O3 B2 C29 175.22(14) . . . . ?
C51 C52 C53 C54 0.8(2) . . . . ?
C52 O4 B2 O3 0.06(17) . . . . ?
C52 O4 B2 C29 -175.90(15) . . . . ?
C52 C51 C56 C55 1.4(3) . . . . ?
C52 C53 C54 C55 0.6(2) . . . . ?
C53 C54 C55 C56 -1.1(3) . . . . ?
C54 C55 C56 C51 0.1(3) . . . . ?
C56 C51 C52 O4 178.92(15) . . . . ?
C56 C51 C52 C53 -1.9(3) . . . . ?
B2 O3 C51 C52 1.52(17) . . . . ?
B2 O3 C51 C56 -178.99(17) . . . . ?
B2 O4 C52 C51 0.90(17) . . . . ?
B2 O4 C52 C53 -178.19(16) . . . . ?
B2 C29 C30 C31 164.74(13) . . . . ?
B2 C29 C30 C35 -78.97(16) . . . . ?
B2 C29 C30 C36 42.33(18) . . . . ?

_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_Compound5_200k
_database_code_depnum_ccdc_archive 'CCDC 1935357'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H33 B Br3 N)'
_chemical_formula_sum            'C44 H66 B2 Br6 N2'
_chemical_formula_weight         1124.06
_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'

_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                   16.6037(4)
_cell_length_b                   17.7087(3)
_cell_length_c                   17.5684(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.211(3)
_cell_angle_gamma                90
_cell_volume                     4711.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12125
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      31.7350
_cell_measurement_theta_min      2.6890
_shelx_estimated_absorpt_T_max   0.233
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    5.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.766
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9555
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00  60.00  624
  2  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00 -60.00  624
  3  ω    -69.00  10.20   0.30   15.00    --   29.89  54.00-180.00  264
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203805000
_diffrn_orient_matrix_UB_12      -0.0127137000
_diffrn_orient_matrix_UB_13      0.0419180000
_diffrn_orient_matrix_UB_21      -0.0283046000
_diffrn_orient_matrix_UB_22      -0.0319054000
_diffrn_orient_matrix_UB_23      -0.0104785000
_diffrn_orient_matrix_UB_31      0.0312658000
_diffrn_orient_matrix_UB_32      -0.0205959000
_diffrn_orient_matrix_UB_33      -0.0096282000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11225
_reflns_number_total             16657
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         16657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.7086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0834
_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:
 C3(H3), C17(H17), C20(H20), C25(H25), C39(H39), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C26(H26A,H26B), C28(H28A,H28B),
 C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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 0.94335(2) 0.33990(2) 0.52721(2) 0.04749(8) Uani 1 1 d . . . . .
Br2 Br 0.88532(2) 0.17082(2) 0.46536(2) 0.03329(6) Uani 1 1 d . . . . .
Br3 Br 0.74096(2) 0.27520(2) 0.49520(2) 0.04121(7) Uani 1 1 d . . . . .
N1 N 0.91574(11) 0.17065(10) 0.67739(10) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.89696(12) 0.23666(12) 0.64034(12) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.88996(14) 0.29845(12) 0.69892(13) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.97848(15) 0.30052(13) 0.77901(13) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.9686 0.3344 0.8199 0.039 Uiso 1 1 calc R . . . .
C4 C 0.99874(15) 0.22206(14) 0.81856(13) 0.0338(5) Uani 1 1 d . . . . .
H4A H 1.0031 0.2248 0.8764 0.041 Uiso 1 1 calc R . . . .
H4B H 1.0563 0.2045 0.8209 0.041 Uiso 1 1 calc R . . . .
C5 C 0.92664(15) 0.16554(13) 0.76838(12) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.83896(15) 0.19334(13) 0.76772(14) 0.0311(5) Uani 1 1 d . . . . .
H6A H 0.7914 0.1571 0.7367 0.037 Uiso 1 1 calc R . . . .
H6B H 0.8436 0.1967 0.8256 0.037 Uiso 1 1 calc R . . . .
C7 C 0.81662(15) 0.27076(13) 0.72638(14) 0.0309(5) Uani 1 1 d . . . . .
H7A H 0.8103 0.3075 0.7660 0.037 Uiso 1 1 calc R . . . .
H7B H 0.7595 0.2680 0.6770 0.037 Uiso 1 1 calc R . . . .
C8 C 0.86621(17) 0.37940(13) 0.66564(16) 0.0372(5) Uani 1 1 d . . . . .
H8A H 0.9142 0.4004 0.6534 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.8577 0.4107 0.7078 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.8116 0.3787 0.6145 0.056 Uiso 1 1 calc GR . . . .
C9 C 1.05670(17) 0.33297(16) 0.76509(17) 0.0443(6) Uani 1 1 d . . . . .
H9A H 1.0643 0.3048 0.7205 0.066 Uiso 1 1 calc GR . . . .
H9B H 1.1104 0.3286 0.8167 0.066 Uiso 1 1 calc GR . . . .
H9C H 1.0455 0.3863 0.7492 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.94988(18) 0.08659(14) 0.80413(14) 0.0378(6) Uani 1 1 d . . . . .
H10A H 0.9038 0.0513 0.7700 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.9543 0.0861 0.8615 0.057 Uiso 1 1 calc GR . . . .
H10C H 1.0066 0.0714 0.8040 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.92586(14) 0.09988(12) 0.63887(12) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.85176(14) 0.05368(12) 0.59936(12) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.86621(16) -0.01505(13) 0.56832(14) 0.0336(5) Uani 1 1 d . . . . .
H13 H 0.8179 -0.0484 0.5419 0.040 Uiso 1 1 calc R . . . .
C14 C 0.94921(17) -0.03582(13) 0.57507(14) 0.0379(6) Uani 1 1 d . . . . .
H14 H 0.9572 -0.0828 0.5529 0.046 Uiso 1 1 calc R . . . .
C15 C 1.02026(16) 0.01134(14) 0.61376(14) 0.0361(5) Uani 1 1 d . . . . .
H15 H 1.0768 -0.0035 0.6177 0.043 Uiso 1 1 calc R . . . .
C16 C 1.01095(14) 0.08039(13) 0.64721(13) 0.0293(5) Uani 1 1 d . . . . .
C17 C 1.09032(15) 0.13168(15) 0.68763(15) 0.0393(6) Uani 1 1 d . . . . .
H17 H 1.0715 0.1754 0.7125 0.047 Uiso 1 1 calc R . . . .
C18 C 1.12194(19) 0.16339(19) 0.6232(2) 0.0588(8) Uani 1 1 d . . . . .
H18A H 1.1422 0.1219 0.5986 0.088 Uiso 1 1 calc GR . . . .
H18B H 1.1707 0.1988 0.6507 0.088 Uiso 1 1 calc GR . . . .
H18C H 1.0731 0.1898 0.5792 0.088 Uiso 1 1 calc GR . . . .
C19 C 1.16693(19) 0.0927(2) 0.75809(18) 0.0615(9) Uani 1 1 d . . . . .
H19A H 1.1459 0.0712 0.7980 0.092 Uiso 1 1 calc GR . . . .
H19B H 1.2136 0.1296 0.7866 0.092 Uiso 1 1 calc GR . . . .
H19C H 1.1904 0.0523 0.7349 0.092 Uiso 1 1 calc GR . . . .
C20 C 0.75807(14) 0.07437(13) 0.58549(13) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.7583 0.1276 0.6045 0.036 Uiso 1 1 calc R . . . .
C21 C 0.72228(18) 0.02362(16) 0.63560(17) 0.0469(6) Uani 1 1 d . . . . .
H21A H 0.7208 -0.0289 0.6175 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.6624 0.0398 0.6260 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.7608 0.0276 0.6952 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.69504(16) 0.06989(15) 0.49262(15) 0.0423(6) Uani 1 1 d . . . . .
H22A H 0.7188 0.1000 0.4598 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.6370 0.0896 0.4848 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.6891 0.0172 0.4741 0.063 Uiso 1 1 calc GR . . . .
B1 B 0.87223(16) 0.25182(14) 0.54110(14) 0.0269(5) Uani 1 1 d . . . . .
Br4 Br 0.52316(2) 0.21773(2) 0.52655(2) 0.04886(8) Uani 1 1 d . . . . .
Br5 Br 0.38358(2) 0.35366(2) 0.46031(2) 0.03408(6) Uani 1 1 d . . . . .
Br6 Br 0.30453(2) 0.19223(2) 0.47536(2) 0.06149(9) Uani 1 1 d . . . . .
N2 N 0.42606(11) 0.32428(9) 0.67149(10) 0.0214(3) Uani 1 1 d . . . . .
C23 C 0.42955(13) 0.26323(12) 0.63083(12) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.44786(16) 0.19266(13) 0.68650(15) 0.0331(5) Uani 1 1 d . . . . .
C25 C 0.53450(16) 0.20432(14) 0.76629(15) 0.0367(5) Uani 1 1 d . . . . .
H25 H 0.5348 0.1647 0.8070 0.044 Uiso 1 1 calc R . . . .
C26 C 0.53279(16) 0.28043(14) 0.80656(13) 0.0335(5) Uani 1 1 d . . . . .
H26A H 0.5467 0.2731 0.8665 0.040 Uiso 1 1 calc R . . . .
H26B H 0.5782 0.3142 0.8021 0.040 Uiso 1 1 calc R . . . .
C27 C 0.44207(15) 0.31671(13) 0.76344(12) 0.0284(5) Uani 1 1 d . . . . .
C28 C 0.37168(17) 0.26136(15) 0.76559(15) 0.0388(6) Uani 1 1 d . . . . .
H28A H 0.3847 0.2475 0.8241 0.047 Uiso 1 1 calc R . . . .
H28B H 0.3128 0.2856 0.7412 0.047 Uiso 1 1 calc R . . . .
C29 C 0.37160(18) 0.19099(15) 0.71620(18) 0.0441(6) Uani 1 1 d . . . . .
H29A H 0.3144 0.1871 0.6671 0.053 Uiso 1 1 calc R . . . .
H29B H 0.3781 0.1458 0.7515 0.053 Uiso 1 1 calc R . . . .
C30 C 0.43799(17) 0.39144(14) 0.80384(13) 0.0364(5) Uani 1 1 d . . . . .
H30A H 0.3807 0.4154 0.7723 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.4853 0.4246 0.8039 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.4454 0.3826 0.8614 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.61896(18) 0.19364(18) 0.75383(17) 0.0479(7) Uani 1 1 d . . . . .
H31A H 0.6206 0.1424 0.7336 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.6700 0.2013 0.8070 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.6208 0.2303 0.7128 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.4500(2) 0.11524(14) 0.64850(18) 0.0506(7) Uani 1 1 d . . . . .
H32A H 0.3913 0.1035 0.6054 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.4670 0.0766 0.6923 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.4930 0.1160 0.6235 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.41068(13) 0.40108(11) 0.63776(11) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.48405(13) 0.44402(11) 0.64409(12) 0.0235(4) Uani 1 1 d . . . . .
C35 C 0.46839(16) 0.51852(12) 0.61734(13) 0.0316(5) Uani 1 1 d . . . . .
H35 H 0.5165 0.5494 0.6205 0.038 Uiso 1 1 calc R . . . .
C36 C 0.38414(17) 0.54868(13) 0.58624(14) 0.0371(5) Uani 1 1 d . . . . .
H36 H 0.3751 0.6000 0.5689 0.045 Uiso 1 1 calc R . . . .
C37 C 0.31360(16) 0.50487(14) 0.58035(14) 0.0353(5) Uani 1 1 d . . . . .
H37 H 0.2562 0.5264 0.5586 0.042 Uiso 1 1 calc R . . . .
C38 C 0.32416(14) 0.42970(13) 0.60551(12) 0.0271(4) Uani 1 1 d . . . . .
C39 C 0.24339(15) 0.38282(16) 0.59397(14) 0.0365(5) Uani 1 1 d . . . . .
H39 H 0.2634 0.3302 0.6131 0.044 Uiso 1 1 calc R . . . .
C40 C 0.17790(18) 0.3795(2) 0.50159(16) 0.0557(8) Uani 1 1 d . . . . .
H40A H 0.1554 0.4303 0.4823 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.1286 0.3461 0.4956 0.084 Uiso 1 1 calc GR . . . .
H40C H 0.2081 0.3600 0.4680 0.084 Uiso 1 1 calc GR . . . .
C41 C 0.19497(18) 0.4134(2) 0.64572(18) 0.0564(8) Uani 1 1 d . . . . .
H41A H 0.2349 0.4125 0.7051 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.1433 0.3818 0.6363 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.1759 0.4654 0.6287 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.57747(13) 0.41281(12) 0.67365(13) 0.0266(4) Uani 1 1 d . . . . .
H42 H 0.5754 0.3577 0.6852 0.032 Uiso 1 1 calc R . . . .
C43 C 0.61248(17) 0.42113(16) 0.60571(16) 0.0421(6) Uani 1 1 d . . . . .
H43A H 0.5718 0.3963 0.5545 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.6709 0.3975 0.6246 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.6171 0.4748 0.5946 0.063 Uiso 1 1 calc GR . . . .
C44 C 0.64107(16) 0.45064(15) 0.75422(15) 0.0424(6) Uani 1 1 d . . . . .
H44A H 0.6469 0.5043 0.7437 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.6990 0.4262 0.7734 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.6180 0.4456 0.7972 0.064 Uiso 1 1 calc GR . . . .
B2 B 0.41212(18) 0.25965(15) 0.53195(15) 0.0312(5) 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 2.031(3) . ?
Br2 B1 2.028(2) . ?
Br3 B1 2.032(2) . ?
N1 C1 1.312(3) . ?
N1 C5 1.536(2) . ?
N1 C11 1.466(3) . ?
C1 C2 1.539(3) . ?
C1 B1 1.641(3) . ?
C2 C3 1.564(3) . ?
C2 C7 1.561(3) . ?
C2 C8 1.537(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.528(3) . ?
C3 C9 1.529(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.532(3) . ?
C5 C6 1.532(3) . ?
C5 C10 1.516(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C12 1.402(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.394(3) . ?
C12 C20 1.518(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 C17 1.516(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.536(4) . ?
C17 C19 1.528(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.538(3) . ?
C20 C22 1.537(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Br4 B2 2.026(3) . ?
Br5 B2 2.023(3) . ?
Br6 B2 2.037(3) . ?
N2 C23 1.310(3) . ?
N2 C27 1.532(2) . ?
N2 C33 1.463(3) . ?
C23 C24 1.538(3) . ?
C23 B2 1.641(3) . ?
C24 C25 1.557(3) . ?
C24 C29 1.555(3) . ?
C24 C32 1.532(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.528(3) . ?
C25 C31 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.523(3) . ?
C27 C28 1.538(3) . ?
C27 C30 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.401(3) . ?
C33 C38 1.405(3) . ?
C34 C35 1.389(3) . ?
C34 C42 1.523(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(3) . ?
C38 C39 1.518(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.540(3) . ?
C39 C41 1.538(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.534(3) . ?
C42 C44 1.530(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C1 N1 C5 118.13(16) . . ?
C1 N1 C11 125.55(16) . . ?
C11 N1 C5 116.31(16) . . ?
N1 C1 C2 111.68(17) . . ?
N1 C1 B1 125.30(18) . . ?
C2 C1 B1 122.66(17) . . ?
C1 C2 C3 108.51(17) . . ?
C1 C2 C7 105.41(17) . . ?
C7 C2 C3 107.08(17) . . ?
C8 C2 C1 119.12(18) . . ?
C8 C2 C3 108.68(18) . . ?
C8 C2 C7 107.43(18) . . ?
C2 C3 H3 106.8 . . ?
C4 C3 C2 109.77(18) . . ?
C4 C3 H3 106.8 . . ?
C4 C3 C9 111.8(2) . . ?
C9 C3 C2 114.30(19) . . ?
C9 C3 H3 106.8 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 110.99(18) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 N1 106.93(17) . . ?
C4 C5 C6 108.07(18) . . ?
C6 C5 N1 105.49(16) . . ?
C10 C5 N1 112.75(17) . . ?
C10 C5 C4 110.98(19) . . ?
C10 C5 C6 112.27(19) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.72(18) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 C2 111.19(18) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 118.95(18) . . ?
C12 C11 C16 123.37(19) . . ?
C16 C11 N1 117.61(18) . . ?
C11 C12 C20 124.92(19) . . ?
C13 C12 C11 116.5(2) . . ?
C13 C12 C20 118.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 123.1(2) . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C17 119.9(2) . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C18 111.6(2) . . ?
C16 C17 C19 112.5(2) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 109.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.1 . . ?
C12 C20 C21 112.2(2) . . ?
C12 C20 C22 111.40(18) . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C22 C20 C21 108.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Br1 B1 Br3 112.19(12) . . ?
Br2 B1 Br1 103.91(11) . . ?
Br2 B1 Br3 105.66(11) . . ?
C1 B1 Br1 110.41(15) . . ?
C1 B1 Br2 122.28(15) . . ?
C1 B1 Br3 102.43(14) . . ?
C23 N2 C27 118.38(17) . . ?
C23 N2 C33 125.84(16) . . ?
C33 N2 C27 115.74(15) . . ?
N2 C23 C24 111.42(17) . . ?
N2 C23 B2 125.52(18) . . ?
C24 C23 B2 123.00(18) . . ?
C23 C24 C25 109.48(18) . . ?
C23 C24 C29 104.65(19) . . ?
C29 C24 C25 106.2(2) . . ?
C32 C24 C23 119.0(2) . . ?
C32 C24 C25 109.5(2) . . ?
C32 C24 C29 107.2(2) . . ?
C24 C25 H25 106.4 . . ?
C26 C25 C24 110.38(19) . . ?
C26 C25 H25 106.4 . . ?
C31 C25 C24 114.9(2) . . ?
C31 C25 H25 106.4 . . ?
C31 C25 C26 111.8(2) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.14(19) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N2 C27 C28 106.07(17) . . ?
C26 C27 N2 105.67(16) . . ?
C26 C27 C28 108.99(19) . . ?
C30 C27 N2 113.30(17) . . ?
C30 C27 C26 111.12(19) . . ?
C30 C27 C28 111.38(19) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 109.37(19) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C24 C29 H29A 109.3 . . ?
C24 C29 H29B 109.3 . . ?
C28 C29 C24 111.5(2) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 118.06(17) . . ?
C34 C33 C38 123.24(19) . . ?
C38 C33 N2 118.57(18) . . ?
C33 C34 C42 124.11(18) . . ?
C35 C34 C33 116.91(19) . . ?
C35 C34 C42 118.89(19) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(2) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C39 123.9(2) . . ?
C37 C38 C33 116.6(2) . . ?
C37 C38 C39 119.4(2) . . ?
C38 C39 H39 108.2 . . ?
C38 C39 C40 111.4(2) . . ?
C38 C39 C41 112.1(2) . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C41 C39 C40 108.8(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 107.9 . . ?
C34 C42 C43 110.95(18) . . ?
C34 C42 C44 112.12(18) . . ?
C43 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C44 C42 C43 109.86(19) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Br4 B2 Br6 113.28(12) . . ?
Br5 B2 Br4 104.95(12) . . ?
Br5 B2 Br6 104.12(12) . . ?
C23 B2 Br4 107.16(15) . . ?
C23 B2 Br5 121.43(16) . . ?
C23 B2 Br6 106.14(15) . . ?

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 C1 C2 C3 56.4(2) . . . . ?
N1 C1 C2 C7 -58.0(2) . . . . ?
N1 C1 C2 C8 -178.61(19) . . . . ?
N1 C1 B1 Br1 -131.92(18) . . . . ?
N1 C1 B1 Br2 -9.3(3) . . . . ?
N1 C1 B1 Br3 108.43(19) . . . . ?
N1 C5 C6 C7 -53.4(2) . . . . ?
N1 C11 C12 C13 -176.18(17) . . . . ?
N1 C11 C12 C20 6.2(3) . . . . ?
N1 C11 C16 C15 177.03(18) . . . . ?
N1 C11 C16 C17 -5.1(3) . . . . ?
C1 N1 C5 C4 -56.7(2) . . . . ?
C1 N1 C5 C6 58.2(2) . . . . ?
C1 N1 C5 C10 -178.93(19) . . . . ?
C1 N1 C11 C12 -90.9(2) . . . . ?
C1 N1 C11 C16 92.1(2) . . . . ?
C1 C2 C3 C4 -54.9(2) . . . . ?
C1 C2 C3 C9 71.6(2) . . . . ?
C1 C2 C7 C6 57.2(2) . . . . ?
C2 C1 B1 Br1 55.5(2) . . . . ?
C2 C1 B1 Br2 178.07(15) . . . . ?
C2 C1 B1 Br3 -64.1(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C2 C7 C6 -58.2(2) . . . . ?
C3 C4 C5 N1 52.7(2) . . . . ?
C3 C4 C5 C6 -60.4(2) . . . . ?
C3 C4 C5 C10 176.05(18) . . . . ?
C4 C5 C6 C7 60.7(2) . . . . ?
C5 N1 C1 C2 0.4(2) . . . . ?
C5 N1 C1 B1 -172.93(18) . . . . ?
C5 N1 C11 C12 87.9(2) . . . . ?
C5 N1 C11 C16 -89.1(2) . . . . ?
C5 C6 C7 C2 -0.9(2) . . . . ?
C7 C2 C3 C4 58.4(2) . . . . ?
C7 C2 C3 C9 -175.05(19) . . . . ?
C8 C2 C3 C4 174.16(18) . . . . ?
C8 C2 C3 C9 -59.3(2) . . . . ?
C8 C2 C7 C6 -174.83(18) . . . . ?
C9 C3 C4 C5 -128.1(2) . . . . ?
C10 C5 C6 C7 -176.58(18) . . . . ?
C11 N1 C1 C2 179.16(17) . . . . ?
C11 N1 C1 B1 5.9(3) . . . . ?
C11 N1 C5 C4 124.41(19) . . . . ?
C11 N1 C5 C6 -120.70(19) . . . . ?
C11 N1 C5 C10 2.2(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C11 C12 C20 C21 -113.9(2) . . . . ?
C11 C12 C20 C22 123.7(2) . . . . ?
C11 C16 C17 C18 -110.0(3) . . . . ?
C11 C16 C17 C19 126.0(2) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C11 C16 C17 178.0(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C12 C20 C21 68.5(3) . . . . ?
C13 C12 C20 C22 -53.8(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C14 C15 C16 C17 -178.6(2) . . . . ?
C15 C16 C17 C18 67.9(3) . . . . ?
C15 C16 C17 C19 -56.2(3) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C16 C11 C12 C20 -176.96(19) . . . . ?
C20 C12 C13 C14 176.7(2) . . . . ?
B1 C1 C2 C3 -130.1(2) . . . . ?
B1 C1 C2 C7 115.5(2) . . . . ?
B1 C1 C2 C8 -5.1(3) . . . . ?
N2 C23 C24 C25 -56.0(2) . . . . ?
N2 C23 C24 C29 57.5(2) . . . . ?
N2 C23 C24 C32 177.2(2) . . . . ?
N2 C23 B2 Br4 121.1(2) . . . . ?
N2 C23 B2 Br5 0.7(3) . . . . ?
N2 C23 B2 Br6 -117.6(2) . . . . ?
N2 C27 C28 C29 50.1(2) . . . . ?
N2 C33 C34 C35 -175.30(17) . . . . ?
N2 C33 C34 C42 8.2(3) . . . . ?
N2 C33 C38 C37 174.96(17) . . . . ?
N2 C33 C38 C39 -7.5(3) . . . . ?
C23 N2 C27 C26 57.0(2) . . . . ?
C23 N2 C27 C28 -58.6(2) . . . . ?
C23 N2 C27 C30 178.90(19) . . . . ?
C23 N2 C33 C34 -88.7(2) . . . . ?
C23 N2 C33 C38 95.2(2) . . . . ?
C23 C24 C25 C26 49.4(2) . . . . ?
C23 C24 C25 C31 -78.0(3) . . . . ?
C23 C24 C29 C28 -60.6(3) . . . . ?
C24 C23 B2 Br4 -62.1(2) . . . . ?
C24 C23 B2 Br5 177.56(17) . . . . ?
C24 C23 B2 Br6 59.2(2) . . . . ?
C24 C25 C26 C27 7.8(3) . . . . ?
C25 C24 C29 C28 55.2(3) . . . . ?
C25 C26 C27 N2 -58.2(2) . . . . ?
C25 C26 C27 C28 55.4(2) . . . . ?
C25 C26 C27 C30 178.50(18) . . . . ?
C26 C27 C28 C29 -63.3(2) . . . . ?
C27 N2 C23 C24 1.4(3) . . . . ?
C27 N2 C23 B2 178.56(19) . . . . ?
C27 N2 C33 C34 89.3(2) . . . . ?
C27 N2 C33 C38 -86.8(2) . . . . ?
C27 C28 C29 C24 5.7(3) . . . . ?
C29 C24 C25 C26 -63.0(2) . . . . ?
C29 C24 C25 C31 169.5(2) . . . . ?
C30 C27 C28 C29 173.8(2) . . . . ?
C31 C25 C26 C27 137.0(2) . . . . ?
C32 C24 C25 C26 -178.5(2) . . . . ?
C32 C24 C25 C31 54.0(3) . . . . ?
C32 C24 C29 C28 172.2(2) . . . . ?
C33 N2 C23 C24 179.38(18) . . . . ?
C33 N2 C23 B2 -3.5(3) . . . . ?
C33 N2 C27 C26 -121.17(19) . . . . ?
C33 N2 C27 C28 123.20(19) . . . . ?
C33 N2 C27 C30 0.7(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C33 C34 C42 C43 119.8(2) . . . . ?
C33 C34 C42 C44 -116.9(2) . . . . ?
C33 C38 C39 C40 -118.7(2) . . . . ?
C33 C38 C39 C41 119.2(2) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
C34 C33 C38 C39 176.63(18) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C34 C42 C43 -56.7(3) . . . . ?
C35 C34 C42 C44 66.6(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C36 C37 C38 C39 -177.2(2) . . . . ?
C37 C38 C39 C40 58.8(3) . . . . ?
C37 C38 C39 C41 -63.3(3) . . . . ?
C38 C33 C34 C35 0.6(3) . . . . ?
C38 C33 C34 C42 -175.95(18) . . . . ?
C42 C34 C35 C36 177.0(2) . . . . ?
B2 C23 C24 C25 126.8(2) . . . . ?
B2 C23 C24 C29 -119.7(2) . . . . ?
B2 C23 C24 C32 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_Compound4_200k
_database_code_depnum_ccdc_archive 'CCDC 1935356'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H33 B Cl3 N)'
_chemical_formula_sum            'C44 H66 B2 Cl6 N2'
_chemical_formula_weight         857.30
_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'
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                   16.5507(7)
_cell_length_b                   17.6333(6)
_cell_length_c                   17.2854(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.292(5)
_cell_angle_gamma                90
_cell_volume                     4598.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      24.4090
_cell_measurement_theta_min      2.6020
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.825
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9359
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-120.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  30.00  624
  3  ω    -69.00  10.20   0.30   10.00    --   29.89  54.00 150.00  264
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059182000
_diffrn_orient_matrix_UB_12      0.0327220000
_diffrn_orient_matrix_UB_13      -0.0209560000
_diffrn_orient_matrix_UB_21      -0.0464430000
_diffrn_orient_matrix_UB_22      0.0019706000
_diffrn_orient_matrix_UB_23      -0.0243663000
_diffrn_orient_matrix_UB_31      -0.0043346000
_diffrn_orient_matrix_UB_32      0.0233031000
_diffrn_orient_matrix_UB_33      0.0315366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7920
_reflns_number_total             15988
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         15988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.048
_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)+(0.0887P)²+0.7808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2204
_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:
 C3(H3), C17(H17), C20(H20), C29(H29), C39(H39), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C25(H25A,H25B), C26(H26A,H26B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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
Cl1 Cl 0.94004(6) 0.32976(5) 0.52108(5) 0.0645(2) Uani 1 1 d . . . . .
Cl2 Cl 0.88603(5) 0.17143(4) 0.46769(4) 0.04721(18) Uani 1 1 d . . . . .
Cl3 Cl 0.75042(5) 0.27419(5) 0.48346(5) 0.0640(2) Uani 1 1 d . . . . .
N007 N 0.91228(12) 0.17270(11) 0.67322(11) 0.0319(4) Uani 1 1 d . . . . .
C1 C 0.89296(14) 0.23758(14) 0.63285(14) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.88373(17) 0.30162(14) 0.68933(16) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.97142(18) 0.30649(16) 0.77148(16) 0.0447(6) Uani 1 1 d . . . . .
H3 H 0.9602 0.3410 0.8105 0.054 Uiso 1 1 calc R . . . .
C4 C 0.99317(17) 0.22877(16) 0.81478(15) 0.0445(6) Uani 1 1 d . . . . .
H4A H 0.9970 0.2331 0.8722 0.053 Uiso 1 1 calc R . . . .
H4B H 1.0503 0.2118 0.8181 0.053 Uiso 1 1 calc R . . . .
C5 C 0.92176(17) 0.17026(15) 0.76536(14) 0.0376(5) Uani 1 1 d . . . . .
C6 C 0.83310(17) 0.19874(16) 0.76250(16) 0.0432(6) Uani 1 1 d . . . . .
H6A H 0.7870 0.1620 0.7333 0.052 Uiso 1 1 calc R . . . .
H6B H 0.8373 0.2045 0.8198 0.052 Uiso 1 1 calc R . . . .
C7 C 0.80929(18) 0.27430(16) 0.71661(18) 0.0465(6) Uani 1 1 d . . . . .
H7A H 0.8009 0.3119 0.7536 0.056 Uiso 1 1 calc R . . . .
H7B H 0.7539 0.2693 0.6667 0.056 Uiso 1 1 calc R . . . .
C8 C 0.94574(19) 0.09225(16) 0.80458(16) 0.0468(6) Uani 1 1 d . . . . .
H8A H 0.9008 0.0566 0.7717 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.9498 0.0935 0.8616 0.070 Uiso 1 1 calc GR . . . .
H8C H 1.0017 0.0771 0.8053 0.070 Uiso 1 1 calc GR . . . .
C9 C 1.0501(2) 0.33870(19) 0.7576(2) 0.0588(8) Uani 1 1 d . . . . .
H9A H 1.0586 0.3100 0.7143 0.088 Uiso 1 1 calc GR . . . .
H9B H 1.1026 0.3356 0.8095 0.088 Uiso 1 1 calc GR . . . .
H9C H 1.0387 0.3907 0.7402 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.8589(2) 0.38094(16) 0.6507(2) 0.0552(7) Uani 1 1 d . . . . .
H10A H 0.9055 0.4001 0.6366 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.8509 0.4142 0.6910 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.8048 0.3782 0.6003 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.92319(15) 0.10022(13) 0.63622(13) 0.0336(5) Uani 1 1 d . . . . .
C12 C 0.84957(16) 0.05372(14) 0.59653(14) 0.0373(5) Uani 1 1 d . . . . .
C13 C 0.86435(19) -0.01604(15) 0.56624(16) 0.0459(6) Uani 1 1 d . . . . .
H13 H 0.8169 -0.0489 0.5397 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9478(2) -0.03711(16) 0.57490(17) 0.0523(7) Uani 1 1 d . . . . .
H14 H 0.9558 -0.0837 0.5540 0.063 Uiso 1 1 calc R . . . .
C15 C 1.0192(2) 0.01006(16) 0.61415(17) 0.0484(7) Uani 1 1 d . . . . .
H15 H 1.0750 -0.0049 0.6191 0.058 Uiso 1 1 calc R . . . .
C16 C 1.00903(16) 0.08023(15) 0.64676(15) 0.0394(5) Uani 1 1 d . . . . .
C17 C 1.08868(17) 0.13211(18) 0.68769(18) 0.0501(7) Uani 1 1 d . . . . .
H17 H 1.0702 0.1746 0.7132 0.060 Uiso 1 1 calc R . . . .
C18 C 1.1664(2) 0.0930(2) 0.7589(2) 0.0706(10) Uani 1 1 d . . . . .
H18A H 1.1467 0.0725 0.7996 0.106 Uiso 1 1 calc GR . . . .
H18B H 1.2127 0.1292 0.7863 0.106 Uiso 1 1 calc GR . . . .
H18C H 1.1885 0.0528 0.7355 0.106 Uiso 1 1 calc GR . . . .
C19 C 1.1185(2) 0.1656(2) 0.6212(2) 0.0712(10) Uani 1 1 d . . . . .
H19A H 1.1425 0.1260 0.5988 0.107 Uiso 1 1 calc GR . . . .
H19B H 1.1630 0.2036 0.6474 0.107 Uiso 1 1 calc GR . . . .
H19C H 1.0685 0.1881 0.5759 0.107 Uiso 1 1 calc GR . . . .
C20 C 0.75495(17) 0.07523(16) 0.58067(16) 0.0443(6) Uani 1 1 d . . . . .
H20 H 0.7558 0.1270 0.6015 0.053 Uiso 1 1 calc R . . . .
C21 C 0.7175(2) 0.0228(2) 0.6293(2) 0.0622(8) Uani 1 1 d . . . . .
H21A H 0.7177 -0.0287 0.6112 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.6579 0.0377 0.6178 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.7535 0.0266 0.6891 0.093 Uiso 1 1 calc GR . . . .
C22 C 0.69334(19) 0.07403(19) 0.48600(18) 0.0581(8) Uani 1 1 d . . . . .
H22A H 0.7167 0.1067 0.4557 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.6355 0.0914 0.4782 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.6892 0.0232 0.4647 0.087 Uiso 1 1 calc GR . . . .
B1 B 0.8710(2) 0.25040(18) 0.53139(18) 0.0408(6) Uani 1 1 d . . . . .
Cl4 Cl 0.51199(6) 0.22899(5) 0.51628(5) 0.0691(3) Uani 1 1 d . . . . .
Cl5 Cl 0.31138(7) 0.20124(5) 0.46481(6) 0.0813(3) Uani 1 1 d . . . . .
Cl6 Cl 0.38121(5) 0.35524(4) 0.46058(4) 0.04821(18) Uani 1 1 d . . . . .
N008 N 0.42186(13) 0.32453(11) 0.66557(11) 0.0326(4) Uani 1 1 d . . . . .
C23 C 0.42558(16) 0.26510(14) 0.62184(15) 0.0373(5) Uani 1 1 d . . . . .
C24 C 0.4433(2) 0.19254(16) 0.67517(18) 0.0500(7) Uani 1 1 d . . . . .
C25 C 0.3659(2) 0.18797(19) 0.7043(2) 0.0654(9) Uani 1 1 d . . . . .
H25A H 0.3097 0.1867 0.6549 0.078 Uiso 1 1 calc R . . . .
H25B H 0.3711 0.1416 0.7362 0.078 Uiso 1 1 calc R . . . .
C26 C 0.3680(2) 0.25551(18) 0.75878(18) 0.0543(7) Uani 1 1 d . . . . .
H26A H 0.3819 0.2389 0.8164 0.065 Uiso 1 1 calc R . . . .
H26B H 0.3102 0.2796 0.7369 0.065 Uiso 1 1 calc R . . . .
C27 C 0.43840(17) 0.31289(16) 0.75881(14) 0.0411(6) Uani 1 1 d . . . . .
C28 C 0.52897(18) 0.27691(16) 0.80046(15) 0.0455(6) Uani 1 1 d . . . . .
H28A H 0.5432 0.2677 0.8600 0.055 Uiso 1 1 calc R . . . .
H28B H 0.5733 0.3110 0.7969 0.055 Uiso 1 1 calc R . . . .
C29 C 0.5303(2) 0.20236(17) 0.75647(18) 0.0521(7) Uani 1 1 d . . . . .
H29 H 0.5309 0.1618 0.7955 0.063 Uiso 1 1 calc R . . . .
C30 C 0.4455(3) 0.11680(18) 0.6322(2) 0.0722(10) Uani 1 1 d . . . . .
H30A H 0.3885 0.1075 0.5868 0.108 Uiso 1 1 calc GR . . . .
H30B H 0.4594 0.0766 0.6731 0.108 Uiso 1 1 calc GR . . . .
H30C H 0.4898 0.1190 0.6099 0.108 Uiso 1 1 calc GR . . . .
C31 C 0.6133(2) 0.1936(2) 0.7427(2) 0.0656(9) Uani 1 1 d . . . . .
H31A H 0.6143 0.2309 0.7026 0.098 Uiso 1 1 calc GR . . . .
H31B H 0.6151 0.1438 0.7211 0.098 Uiso 1 1 calc GR . . . .
H31C H 0.6639 0.2006 0.7956 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.4334(2) 0.38643(17) 0.80258(15) 0.0507(7) Uani 1 1 d . . . . .
H32A H 0.4792 0.4202 0.8035 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.4411 0.3758 0.8597 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.3766 0.4097 0.7721 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.40563(15) 0.40215(13) 0.63415(13) 0.0314(5) Uani 1 1 d . . . . .
C34 C 0.47858(15) 0.44665(13) 0.64172(13) 0.0330(5) Uani 1 1 d . . . . .
C35 C 0.46280(17) 0.52235(15) 0.61781(16) 0.0412(6) Uani 1 1 d . . . . .
H35 H 0.5099 0.5532 0.6217 0.049 Uiso 1 1 calc R . . . .
C36 C 0.37789(18) 0.55284(16) 0.58821(17) 0.0466(6) Uani 1 1 d . . . . .
H36 H 0.3687 0.6038 0.5732 0.056 Uiso 1 1 calc R . . . .
C37 C 0.30762(18) 0.50773(17) 0.58121(16) 0.0463(6) Uani 1 1 d . . . . .
H37 H 0.2511 0.5287 0.5612 0.056 Uiso 1 1 calc R . . . .
C38 C 0.31890(16) 0.43097(15) 0.60334(14) 0.0390(6) Uani 1 1 d . . . . .
C39 C 0.23788(17) 0.38262(19) 0.58988(17) 0.0490(7) Uani 1 1 d . . . . .
H39 H 0.2583 0.3311 0.6093 0.059 Uiso 1 1 calc R . . . .
C40 C 0.1749(2) 0.3786(2) 0.49556(19) 0.0700(10) Uani 1 1 d . . . . .
H40A H 0.1523 0.4283 0.4756 0.105 Uiso 1 1 calc GR . . . .
H40B H 0.1265 0.3452 0.4883 0.105 Uiso 1 1 calc GR . . . .
H40C H 0.2064 0.3597 0.4637 0.105 Uiso 1 1 calc GR . . . .
C41 C 0.1871(2) 0.4116(2) 0.6405(2) 0.0712(10) Uani 1 1 d . . . . .
H41A H 0.2247 0.4092 0.7001 0.107 Uiso 1 1 calc GR . . . .
H41B H 0.1356 0.3806 0.6285 0.107 Uiso 1 1 calc GR . . . .
H41C H 0.1691 0.4631 0.6248 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.57203(15) 0.41612(14) 0.66962(15) 0.0366(5) Uani 1 1 d . . . . .
H42 H 0.5703 0.3617 0.6803 0.044 Uiso 1 1 calc R . . . .
C43 C 0.63709(18) 0.45273(18) 0.75173(19) 0.0545(7) Uani 1 1 d . . . . .
H43A H 0.6429 0.5057 0.7422 0.082 Uiso 1 1 calc GR . . . .
H43B H 0.6939 0.4285 0.7696 0.082 Uiso 1 1 calc GR . . . .
H43C H 0.6154 0.4470 0.7951 0.082 Uiso 1 1 calc GR . . . .
C44 C 0.6049(2) 0.42566(19) 0.59881(19) 0.0554(8) Uani 1 1 d . . . . .
H44A H 0.5639 0.4019 0.5478 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.6621 0.4024 0.6160 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.6093 0.4787 0.5884 0.083 Uiso 1 1 calc GR . . . .
B2 B 0.4079(2) 0.26517(19) 0.52035(18) 0.0460(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
Cl1 B1 1.861(3) . ?
Cl2 B1 1.854(3) . ?
Cl3 B1 1.867(3) . ?
N007 C1 1.309(3) . ?
N007 C5 1.535(3) . ?
N007 C11 1.473(3) . ?
C1 C2 1.541(3) . ?
C1 B1 1.654(4) . ?
C2 C3 1.560(4) . ?
C2 C7 1.565(4) . ?
C2 C10 1.531(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.532(4) . ?
C3 C9 1.528(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.536(4) . ?
C5 C6 1.532(4) . ?
C5 C8 1.513(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.517(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.393(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.397(4) . ?
C12 C20 1.523(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(4) . ?
C16 C17 1.519(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.530(4) . ?
C17 C19 1.543(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.541(4) . ?
C20 C22 1.531(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Cl4 B2 1.866(3) . ?
Cl5 B2 1.866(3) . ?
Cl6 B2 1.847(3) . ?
N008 C23 1.308(3) . ?
N008 C27 1.533(3) . ?
N008 C33 1.456(3) . ?
C23 C24 1.533(4) . ?
C23 B2 1.655(4) . ?
C24 C25 1.560(4) . ?
C24 C29 1.553(4) . ?
C24 C30 1.535(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.510(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.543(4) . ?
C27 C28 1.510(4) . ?
C27 C32 1.521(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.523(4) . ?
C29 H29 0.9800 . ?
C29 C31 1.497(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.400(3) . ?
C33 C38 1.405(3) . ?
C34 C35 1.390(3) . ?
C34 C42 1.517(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(4) . ?
C38 C39 1.524(4) . ?
C39 H39 0.9800 . ?
C39 C40 1.533(4) . ?
C39 C41 1.529(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.528(4) . ?
C42 C44 1.540(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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 N007 C5 118.40(19) . . ?
C1 N007 C11 124.99(18) . . ?
C11 N007 C5 116.59(18) . . ?
N007 C1 C2 111.64(19) . . ?
N007 C1 B1 125.7(2) . . ?
C2 C1 B1 122.4(2) . . ?
C1 C2 C3 108.6(2) . . ?
C1 C2 C7 105.1(2) . . ?
C3 C2 C7 107.2(2) . . ?
C10 C2 C1 118.1(2) . . ?
C10 C2 C3 109.2(2) . . ?
C10 C2 C7 108.0(2) . . ?
C2 C3 H3 107.0 . . ?
C4 C3 C2 109.8(2) . . ?
C4 C3 H3 107.0 . . ?
C9 C3 C2 114.3(2) . . ?
C9 C3 H3 107.0 . . ?
C9 C3 C4 111.4(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.9(2) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N007 C5 C4 106.56(19) . . ?
C6 C5 N007 105.63(19) . . ?
C6 C5 C4 107.8(2) . . ?
C8 C5 N007 112.73(19) . . ?
C8 C5 C4 111.2(2) . . ?
C8 C5 C6 112.6(2) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 110.1(2) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 C2 111.1(2) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N007 119.1(2) . . ?
C12 C11 C16 123.4(2) . . ?
C16 C11 N007 117.4(2) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 C20 124.7(2) . . ?
C13 C12 C20 118.5(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C17 123.2(2) . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C17 119.7(2) . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 112.6(3) . . ?
C16 C17 C19 111.4(2) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 110.6(3) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.9 . . ?
C12 C20 C21 111.5(2) . . ?
C12 C20 C22 111.9(2) . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 109.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl1 B1 Cl3 112.03(16) . . ?
Cl2 B1 Cl1 105.68(15) . . ?
Cl2 B1 Cl3 106.57(15) . . ?
C1 B1 Cl1 109.18(18) . . ?
C1 B1 Cl2 120.16(19) . . ?
C1 B1 Cl3 103.29(17) . . ?
C23 N008 C27 118.0(2) . . ?
C23 N008 C33 125.64(19) . . ?
C33 N008 C27 116.34(18) . . ?
N008 C23 C24 111.4(2) . . ?
N008 C23 B2 125.6(2) . . ?
C24 C23 B2 123.0(2) . . ?
C23 C24 C25 104.9(2) . . ?
C23 C24 C29 109.2(2) . . ?
C23 C24 C30 118.2(2) . . ?
C29 C24 C25 107.0(2) . . ?
C30 C24 C25 107.2(3) . . ?
C30 C24 C29 109.7(3) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.5(2) . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.9(2) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
N008 C27 C26 106.2(2) . . ?
C28 C27 N008 105.68(19) . . ?
C28 C27 C26 109.0(2) . . ?
C28 C27 C32 111.6(2) . . ?
C32 C27 N008 112.7(2) . . ?
C32 C27 C26 111.3(2) . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 C29 109.9(2) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C24 C29 H29 106.5 . . ?
C28 C29 C24 110.5(2) . . ?
C28 C29 H29 106.5 . . ?
C31 C29 C24 114.5(3) . . ?
C31 C29 C28 111.7(3) . . ?
C31 C29 H29 106.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N008 118.19(19) . . ?
C34 C33 C38 122.7(2) . . ?
C38 C33 N008 119.0(2) . . ?
C33 C34 C42 123.9(2) . . ?
C35 C34 C33 117.5(2) . . ?
C35 C34 C42 118.5(2) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(2) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C39 123.6(2) . . ?
C37 C38 C33 117.0(2) . . ?
C37 C38 C39 119.3(2) . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C40 111.0(2) . . ?
C38 C39 C41 112.5(2) . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C41 C39 C40 109.3(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 107.6 . . ?
C34 C42 C43 112.5(2) . . ?
C34 C42 C44 110.9(2) . . ?
C43 C42 H42 107.6 . . ?
C43 C42 C44 110.4(2) . . ?
C44 C42 H42 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl4 B2 Cl5 112.47(16) . . ?
Cl6 B2 Cl4 106.55(17) . . ?
Cl6 B2 Cl5 105.95(16) . . ?
C23 B2 Cl4 106.03(19) . . ?
C23 B2 Cl5 106.60(19) . . ?
C23 B2 Cl6 119.41(19) . . ?

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
N007 C1 C2 C3 56.5(3) . . . . ?
N007 C1 C2 C7 -58.0(3) . . . . ?
N007 C1 C2 C10 -178.5(2) . . . . ?
N007 C1 B1 Cl1 -129.8(2) . . . . ?
N007 C1 B1 Cl2 -7.6(3) . . . . ?
N007 C1 B1 Cl3 110.8(2) . . . . ?
N007 C5 C6 C7 -52.3(3) . . . . ?
N007 C11 C12 C13 -176.9(2) . . . . ?
N007 C11 C12 C20 6.0(3) . . . . ?
N007 C11 C16 C15 177.7(2) . . . . ?
N007 C11 C16 C17 -5.1(3) . . . . ?
C1 N007 C5 C4 -56.7(3) . . . . ?
C1 N007 C5 C6 57.7(3) . . . . ?
C1 N007 C5 C8 -179.0(2) . . . . ?
C1 N007 C11 C12 -90.1(3) . . . . ?
C1 N007 C11 C16 92.9(3) . . . . ?
C1 C2 C3 C4 -54.4(3) . . . . ?
C1 C2 C3 C9 71.6(3) . . . . ?
C1 C2 C7 C6 57.9(3) . . . . ?
C2 C1 B1 Cl1 56.4(3) . . . . ?
C2 C1 B1 Cl2 178.58(19) . . . . ?
C2 C1 B1 Cl3 -63.0(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C2 C7 C6 -57.5(3) . . . . ?
C3 C4 C5 N007 53.2(3) . . . . ?
C3 C4 C5 C6 -59.8(3) . . . . ?
C3 C4 C5 C8 176.4(2) . . . . ?
C4 C5 C6 C7 61.3(3) . . . . ?
C5 N007 C1 C2 0.3(3) . . . . ?
C5 N007 C1 B1 -174.1(2) . . . . ?
C5 N007 C11 C12 88.0(2) . . . . ?
C5 N007 C11 C16 -89.0(2) . . . . ?
C5 C6 C7 C2 -2.2(3) . . . . ?
C7 C2 C3 C4 58.7(3) . . . . ?
C7 C2 C3 C9 -175.2(2) . . . . ?
C8 C5 C6 C7 -175.7(2) . . . . ?
C9 C3 C4 C5 -128.6(2) . . . . ?
C10 C2 C3 C4 175.5(2) . . . . ?
C10 C2 C3 C9 -58.5(3) . . . . ?
C10 C2 C7 C6 -175.1(2) . . . . ?
C11 N007 C1 C2 178.3(2) . . . . ?
C11 N007 C1 B1 4.0(3) . . . . ?
C11 N007 C5 C4 125.1(2) . . . . ?
C11 N007 C5 C6 -120.5(2) . . . . ?
C11 N007 C5 C8 2.8(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C20 C21 -116.6(3) . . . . ?
C11 C12 C20 C22 120.4(3) . . . . ?
C11 C16 C17 C18 128.3(3) . . . . ?
C11 C16 C17 C19 -106.7(3) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
C12 C11 C16 C17 178.1(2) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C12 C20 C21 66.4(3) . . . . ?
C13 C12 C20 C22 -56.7(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C14 C15 C16 C17 -178.4(2) . . . . ?
C15 C16 C17 C18 -54.5(3) . . . . ?
C15 C16 C17 C19 70.4(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C16 C11 C12 C20 -177.2(2) . . . . ?
C20 C12 C13 C14 176.8(2) . . . . ?
B1 C1 C2 C3 -128.9(2) . . . . ?
B1 C1 C2 C7 116.6(2) . . . . ?
B1 C1 C2 C10 -3.9(3) . . . . ?
N008 C23 C24 C25 57.9(3) . . . . ?
N008 C23 C24 C29 -56.5(3) . . . . ?
N008 C23 C24 C30 177.2(3) . . . . ?
N008 C23 B2 Cl4 120.7(2) . . . . ?
N008 C23 B2 Cl5 -119.3(2) . . . . ?
N008 C23 B2 Cl6 0.5(4) . . . . ?
N008 C27 C28 C29 -58.9(3) . . . . ?
N008 C33 C34 C35 -174.90(19) . . . . ?
N008 C33 C34 C42 8.6(3) . . . . ?
N008 C33 C38 C37 174.2(2) . . . . ?
N008 C33 C38 C39 -8.3(3) . . . . ?
C23 N008 C27 C26 -58.6(3) . . . . ?
C23 N008 C27 C28 57.1(3) . . . . ?
C23 N008 C27 C32 179.2(2) . . . . ?
C23 N008 C33 C34 -88.7(3) . . . . ?
C23 N008 C33 C38 95.8(3) . . . . ?
C23 C24 C25 C26 -62.1(3) . . . . ?
C23 C24 C29 C28 49.6(3) . . . . ?
C23 C24 C29 C31 -77.6(3) . . . . ?
C24 C23 B2 Cl4 -63.1(3) . . . . ?
C24 C23 B2 Cl5 56.9(3) . . . . ?
C24 C23 B2 Cl6 176.7(2) . . . . ?
C24 C25 C26 C27 7.4(4) . . . . ?
C25 C24 C29 C28 -63.4(3) . . . . ?
C25 C24 C29 C31 169.4(3) . . . . ?
C25 C26 C27 N008 48.9(3) . . . . ?
C25 C26 C27 C28 -64.6(3) . . . . ?
C25 C26 C27 C32 171.9(2) . . . . ?
C26 C27 C28 C29 54.9(3) . . . . ?
C27 N008 C23 C24 2.1(3) . . . . ?
C27 N008 C23 B2 178.7(2) . . . . ?
C27 N008 C33 C34 89.5(2) . . . . ?
C27 N008 C33 C38 -86.0(2) . . . . ?
C27 C28 C29 C24 8.2(3) . . . . ?
C27 C28 C29 C31 136.9(2) . . . . ?
C29 C24 C25 C26 53.8(3) . . . . ?
C30 C24 C25 C26 171.4(3) . . . . ?
C30 C24 C29 C28 -179.4(2) . . . . ?
C30 C24 C29 C31 53.4(3) . . . . ?
C32 C27 C28 C29 178.3(2) . . . . ?
C33 N008 C23 C24 -179.7(2) . . . . ?
C33 N008 C23 B2 -3.1(4) . . . . ?
C33 N008 C27 C26 123.0(2) . . . . ?
C33 N008 C27 C28 -121.2(2) . . . . ?
C33 N008 C27 C32 0.9(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C42 C43 -118.1(3) . . . . ?
C33 C34 C42 C44 117.8(3) . . . . ?
C33 C38 C39 C40 -115.0(3) . . . . ?
C33 C38 C39 C41 122.1(3) . . . . ?
C34 C33 C38 C37 -1.0(3) . . . . ?
C34 C33 C38 C39 176.4(2) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C35 C34 C42 C43 65.4(3) . . . . ?
C35 C34 C42 C44 -58.7(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
C36 C37 C38 C39 -176.8(2) . . . . ?
C37 C38 C39 C40 62.4(3) . . . . ?
C37 C38 C39 C41 -60.5(3) . . . . ?
C38 C33 C34 C35 0.4(3) . . . . ?
C38 C33 C34 C42 -176.1(2) . . . . ?
C42 C34 C35 C36 177.2(2) . . . . ?
B2 C23 C24 C25 -118.8(3) . . . . ?
B2 C23 C24 C29 126.8(3) . . . . ?
B2 C23 C24 C30 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.955
####################################################################### 
# 
# 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_Compound2_100k_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1935354'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 B Cl2 N'
_chemical_formula_sum            'C22 H34 B Cl2 N'
_chemical_formula_weight         394.21
_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'
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                   9.2720(2)
_cell_length_b                   15.9647(3)
_cell_length_c                   15.3820(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.3110(10)
_cell_angle_gamma                90
_cell_volume                     2185.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0451 before and 0.0392 after correction. The Ratio of minimum to maximum transmission is 0.9358. The λ/2 correction factor is 0.00150.'
_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    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.578
_diffrn_reflns_theta_max         24.578
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                2783
_reflns_number_total             3636
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.962
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0812
_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:
 C19(H19), C16(H16), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C13(H13)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C00P(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl2 Cl -0.00457(6) 0.83201(3) 0.27071(3) 0.02345(15) Uani 1 1 d . . . . .
Cl1 Cl 0.31450(6) 0.91123(3) 0.30847(3) 0.02305(15) Uani 1 1 d . . . . .
N1 N 0.28157(17) 0.70798(9) 0.44172(9) 0.0113(4) Uani 1 1 d . . . . .
C1 C 0.2341(2) 0.78446(11) 0.41810(12) 0.0128(4) Uani 1 1 d . . . . .
C11 C 0.4662(2) 0.64444(11) 0.37418(12) 0.0149(5) Uani 1 1 d . . . . .
C19 C 0.0413(2) 0.59925(11) 0.32953(13) 0.0154(5) Uani 1 1 d . . . . .
H19 H 0.0295 0.6486 0.3648 0.018 Uiso 1 1 calc R . . . .
C15 C 0.2052(2) 0.59345(11) 0.33044(12) 0.0133(4) Uani 1 1 d . . . . .
C5 C 0.2958(2) 0.68125(12) 0.53842(12) 0.0156(5) Uani 1 1 d . . . . .
C12 C 0.5005(2) 0.58275(11) 0.31857(13) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.5975 0.5794 0.3127 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3181(2) 0.64744(11) 0.37934(12) 0.0127(4) Uani 1 1 d . . . . .
C7 C 0.1397(2) 0.69201(12) 0.55210(13) 0.0179(5) Uani 1 1 d . . . . .
H7A H 0.1449 0.6830 0.6153 0.021 Uiso 1 1 calc R . . . .
H7B H 0.0712 0.6510 0.5161 0.021 Uiso 1 1 calc R . . . .
C14 C 0.2477(2) 0.53243(11) 0.27767(13) 0.0175(5) Uani 1 1 d . . . . .
H14 H 0.1762 0.4947 0.2454 0.021 Uiso 1 1 calc R . . . .
C2 C 0.2024(2) 0.83306(12) 0.49546(13) 0.0181(5) Uani 1 1 d . . . . .
C20 C -0.0076(2) 0.52201(12) 0.37338(13) 0.0219(5) Uani 1 1 d . . . . .
H20A H 0.0053 0.4727 0.3406 0.033 Uiso 1 1 calc GR . . . .
H20B H -0.1113 0.5275 0.3719 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.0528 0.5175 0.4351 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.5881(2) 0.70495(12) 0.42379(13) 0.0192(5) Uani 1 1 d . . . . .
H16 H 0.5429 0.7436 0.4582 0.023 Uiso 1 1 calc R . . . .
C13 C 0.3930(2) 0.52671(12) 0.27220(13) 0.0207(5) Uani 1 1 d . . . . .
H13 H 0.4188 0.4850 0.2371 0.025 Uiso 1 1 calc R . . . .
C6 C 0.0818(2) 0.78061(12) 0.52356(14) 0.0216(5) Uani 1 1 d . . . . .
H6A H 0.0562 0.8080 0.5735 0.026 Uiso 1 1 calc R . . . .
H6B H -0.0085 0.7773 0.4731 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3528(2) 0.59236(12) 0.55799(13) 0.0225(5) Uani 1 1 d . . . . .
H9A H 0.2856 0.5546 0.5175 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.3577 0.5782 0.6194 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.4511 0.5879 0.5494 0.034 Uiso 1 1 calc GR . . . .
C21 C -0.0608(2) 0.61017(13) 0.23307(13) 0.0222(5) Uani 1 1 d . . . . .
H21A H -0.0278 0.6576 0.2053 0.033 Uiso 1 1 calc GR . . . .
H21B H -0.1623 0.6191 0.2349 0.033 Uiso 1 1 calc GR . . . .
H21C H -0.0564 0.5607 0.1984 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.3449(2) 0.83388(12) 0.57734(13) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.3143 0.8544 0.6296 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4020(2) 0.74408(12) 0.59932(13) 0.0208(5) Uani 1 1 d . . . . .
H4A H 0.5013 0.7388 0.5908 0.025 Uiso 1 1 calc R . . . .
H4B H 0.4097 0.7318 0.6622 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6464(2) 0.75742(13) 0.35758(14) 0.0267(5) Uani 1 1 d . . . . .
H17A H 0.6941 0.7214 0.3239 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.7179 0.7977 0.3907 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.5640 0.7861 0.3165 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.1414(3) 0.92180(12) 0.47240(14) 0.0298(6) Uani 1 1 d . . . . .
H8A H 0.2101 0.9534 0.4488 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.1306 0.9485 0.5261 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.0454 0.9192 0.4279 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.7177(2) 0.66028(14) 0.49150(14) 0.0278(5) Uani 1 1 d . . . . .
H18A H 0.6788 0.6269 0.5317 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.7866 0.7010 0.5259 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.7690 0.6248 0.4594 0.042 Uiso 1 1 calc GR . . . .
C00P C 0.4682(3) 0.89217(13) 0.56560(15) 0.0337(6) Uani 1 1 d . . . . .
H00A H 0.5550 0.8870 0.6170 0.051 Uiso 1 1 calc GR . . . .
H00B H 0.4328 0.9490 0.5609 0.051 Uiso 1 1 calc GR . . . .
H00C H 0.4946 0.8773 0.5116 0.051 Uiso 1 1 calc GR . . . .
B1 B 0.2043(3) 0.81365(14) 0.31393(15) 0.0167(5) Uani 1 1 d . . . . .
H1 H 0.2343(19) 0.7661(10) 0.2712(11) 0.008(5) 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
Cl2 B1 1.886(2) . ?
Cl1 B1 1.878(2) . ?
N1 C1 1.314(2) . ?
N1 C5 1.517(2) . ?
N1 C10 1.467(2) . ?
C1 C2 1.517(3) . ?
C1 B1 1.616(3) . ?
C11 C12 1.398(3) . ?
C11 C10 1.399(3) . ?
C11 C16 1.519(3) . ?
C19 H19 0.9800 . ?
C19 C15 1.519(3) . ?
C19 C20 1.534(3) . ?
C19 C21 1.529(3) . ?
C15 C10 1.401(3) . ?
C15 C14 1.394(3) . ?
C5 C7 1.530(3) . ?
C5 C9 1.515(2) . ?
C5 C4 1.528(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.533(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.376(3) . ?
C2 C6 1.552(3) . ?
C2 C3 1.548(3) . ?
C2 C8 1.530(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.530(3) . ?
C16 C18 1.527(3) . ?
C13 H13 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3 0.9800 . ?
C3 C4 1.533(3) . ?
C3 C00P 1.524(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
B1 H1 1.090(17) . ?

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 C5 117.55(15) . . ?
C1 N1 C10 123.52(15) . . ?
C10 N1 C5 118.91(14) . . ?
N1 C1 C2 112.46(16) . . ?
N1 C1 B1 119.52(16) . . ?
C2 C1 B1 127.84(16) . . ?
C12 C11 C10 117.03(18) . . ?
C12 C11 C16 119.34(18) . . ?
C10 C11 C16 123.61(17) . . ?
C15 C19 H19 108.1 . . ?
C15 C19 C20 111.42(16) . . ?
C15 C19 C21 111.17(15) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 109.85(16) . . ?
C10 C15 C19 124.22(17) . . ?
C14 C15 C19 118.92(17) . . ?
C14 C15 C10 116.83(18) . . ?
N1 C5 C7 106.16(15) . . ?
N1 C5 C4 106.26(15) . . ?
C9 C5 N1 112.81(15) . . ?
C9 C5 C7 111.63(16) . . ?
C9 C5 C4 111.37(16) . . ?
C4 C5 C7 108.28(16) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.16(19) . . ?
C13 C12 H12 119.4 . . ?
C11 C10 N1 118.06(17) . . ?
C11 C10 C15 123.10(17) . . ?
C15 C10 N1 118.79(17) . . ?
C5 C7 H7A 109.8 . . ?
C5 C7 H7B 109.8 . . ?
C5 C7 C6 109.45(16) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.61(19) . . ?
C13 C14 H14 119.2 . . ?
C1 C2 C6 104.83(15) . . ?
C1 C2 C3 109.47(16) . . ?
C1 C2 C8 115.61(16) . . ?
C3 C2 C6 107.14(15) . . ?
C8 C2 C6 108.43(17) . . ?
C8 C2 C3 110.86(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C16 H16 107.4 . . ?
C11 C16 C17 111.46(16) . . ?
C11 C16 C18 112.16(16) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 110.63(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.19(19) . . ?
C14 C13 H13 119.9 . . ?
C7 C6 C2 110.85(16) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 H3 107.0 . . ?
C4 C3 C2 109.54(15) . . ?
C4 C3 H3 107.0 . . ?
C00P C3 C2 113.96(16) . . ?
C00P C3 H3 107.0 . . ?
C00P C3 C4 111.89(18) . . ?
C5 C4 C3 110.82(16) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C00P H00A 109.5 . . ?
C3 C00P H00B 109.5 . . ?
C3 C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
Cl2 B1 H1 107.8(9) . . ?
Cl1 B1 Cl2 111.91(11) . . ?
Cl1 B1 H1 108.5(9) . . ?
C1 B1 Cl2 105.47(15) . . ?
C1 B1 Cl1 109.88(14) . . ?
C1 B1 H1 113.3(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
N1 C1 C2 C6 -58.7(2) . . . . ?
N1 C1 C2 C3 56.0(2) . . . . ?
N1 C1 C2 C8 -177.99(17) . . . . ?
N1 C1 B1 Cl2 114.04(17) . . . . ?
N1 C1 B1 Cl1 -125.18(16) . . . . ?
N1 C5 C7 C6 -51.81(19) . . . . ?
N1 C5 C4 C3 55.5(2) . . . . ?
C1 N1 C5 C7 58.0(2) . . . . ?
C1 N1 C5 C9 -179.46(16) . . . . ?
C1 N1 C5 C4 -57.2(2) . . . . ?
C1 N1 C10 C11 91.1(2) . . . . ?
C1 N1 C10 C15 -91.2(2) . . . . ?
C1 C2 C6 C7 58.8(2) . . . . ?
C1 C2 C3 C4 -51.9(2) . . . . ?
C1 C2 C3 C00P 74.3(2) . . . . ?
C11 C12 C13 C14 2.1(3) . . . . ?
C19 C15 C10 N1 7.0(3) . . . . ?
C19 C15 C10 C11 -175.46(17) . . . . ?
C19 C15 C14 C13 176.76(17) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C5 N1 C1 C2 0.3(2) . . . . ?
C5 N1 C1 B1 -175.16(17) . . . . ?
C5 N1 C10 C11 -90.2(2) . . . . ?
C5 N1 C10 C15 87.5(2) . . . . ?
C5 C7 C6 C2 -3.4(2) . . . . ?
C12 C11 C10 N1 176.11(15) . . . . ?
C12 C11 C10 C15 -1.5(3) . . . . ?
C12 C11 C16 C17 61.7(2) . . . . ?
C12 C11 C16 C18 -63.0(2) . . . . ?
C10 N1 C1 C2 179.05(16) . . . . ?
C10 N1 C1 B1 3.6(3) . . . . ?
C10 N1 C5 C7 -120.80(17) . . . . ?
C10 N1 C5 C9 1.8(2) . . . . ?
C10 N1 C5 C4 124.07(17) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C10 C11 C16 C17 -117.1(2) . . . . ?
C10 C11 C16 C18 118.3(2) . . . . ?
C10 C15 C14 C13 -1.5(3) . . . . ?
C7 C5 C4 C3 -58.2(2) . . . . ?
C14 C15 C10 N1 -174.89(15) . . . . ?
C14 C15 C10 C11 2.7(3) . . . . ?
C2 C1 B1 Cl2 -60.7(2) . . . . ?
C2 C1 B1 Cl1 60.1(2) . . . . ?
C2 C3 C4 C5 -3.8(2) . . . . ?
C20 C19 C15 C10 -114.70(19) . . . . ?
C20 C19 C15 C14 67.2(2) . . . . ?
C16 C11 C12 C13 -179.86(17) . . . . ?
C16 C11 C10 N1 -5.1(3) . . . . ?
C16 C11 C10 C15 177.35(17) . . . . ?
C6 C2 C3 C4 61.2(2) . . . . ?
C6 C2 C3 C00P -172.55(17) . . . . ?
C9 C5 C7 C6 -175.12(16) . . . . ?
C9 C5 C4 C3 178.71(17) . . . . ?
C21 C19 C15 C10 122.42(19) . . . . ?
C21 C19 C15 C14 -55.7(2) . . . . ?
C3 C2 C6 C7 -57.5(2) . . . . ?
C4 C5 C7 C6 61.94(19) . . . . ?
C8 C2 C6 C7 -177.18(16) . . . . ?
C8 C2 C3 C4 179.37(17) . . . . ?
C8 C2 C3 C00P -54.4(2) . . . . ?
C00P C3 C4 C5 -131.21(18) . . . . ?
B1 C1 C2 C6 116.4(2) . . . . ?
B1 C1 C2 C3 -129.0(2) . . . . ?
B1 C1 C2 C8 -3.0(3) . . . . ?

_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_Compound6_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 1935358'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 B N'
_chemical_formula_sum            'C30 H48 B N'
_chemical_formula_weight         433.50
_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                   15.720(3)
_cell_length_b                   10.4248(17)
_cell_length_c                   16.049(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.578(4)
_cell_angle_gamma                90
_cell_volume                     2600.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0648 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.9470. The λ/2 correction factor is 0.00150.'
_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    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            27365
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                3882
_reflns_number_total             4625
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.026
_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)+(0.0437P)²+1.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1000
_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:
 C1(H1), C17(H17), C23(H23), C27(H27), C3(H3), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C24(H24A,H24B), C6(H6A,H6B), C7(H7A,H7B), C26(H26A,H26B),
 C29(H29A,H29B), C30(H30A,H30B), C25(H25A,H25B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C)
;
_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
N1 N 0.25236(6) 0.48520(10) 0.71262(6) 0.0140(2) Uani 1 1 d . . . . .
C16 C 0.34671(8) 0.50425(12) 0.60159(8) 0.0161(3) Uani 1 1 d . . . . .
C11 C 0.33411(8) 0.46970(11) 0.68427(8) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.40265(8) 0.40944(12) 0.73799(8) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.17753(8) 0.42298(12) 0.66138(8) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.1677 0.4674 0.6056 0.017 Uiso 1 1 calc R . . . .
C17 C 0.28547(8) 0.59180(12) 0.54497(8) 0.0176(3) Uani 1 1 d . . . . .
H17 H 0.2341 0.6068 0.5737 0.021 Uiso 1 1 calc R . . . .
C23 C 0.23099(8) 0.16562(12) 0.70208(8) 0.0196(3) Uani 1 1 d . . . . .
H23 H 0.2526 0.2025 0.7588 0.023 Uiso 1 1 calc R . . . .
C15 C 0.42151(9) 0.46509(13) 0.57201(9) 0.0211(3) Uani 1 1 d . . . . .
H15 H 0.4282 0.4829 0.5153 0.025 Uiso 1 1 calc R . . . .
C5 C 0.22789(8) 0.59921(12) 0.75997(8) 0.0169(3) Uani 1 1 d . . . . .
C27 C 0.14952(9) 0.21805(13) 0.55488(9) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.1164 0.2864 0.5204 0.026 Uiso 1 1 calc R . . . .
C4 C 0.15490(8) 0.67481(12) 0.70766(9) 0.0199(3) Uani 1 1 d . . . . .
H4A H 0.1725 0.6998 0.6532 0.024 Uiso 1 1 calc R . . . .
H4B H 0.1436 0.7541 0.7381 0.024 Uiso 1 1 calc R . . . .
C2 C 0.09788(8) 0.45153(12) 0.70654(8) 0.0190(3) Uani 1 1 d . . . . .
C13 C 0.47736(8) 0.37758(13) 0.70592(9) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.5235 0.3386 0.7421 0.027 Uiso 1 1 calc R . . . .
C3 C 0.07211(9) 0.59385(13) 0.69117(9) 0.0225(3) Uani 1 1 d . . . . .
H3 H 0.0359 0.6183 0.7349 0.027 Uiso 1 1 calc R . . . .
C8 C 0.30391(9) 0.68784(13) 0.78669(9) 0.0226(3) Uani 1 1 d . . . . .
H8A H 0.3501 0.6398 0.8208 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.2858 0.7590 0.8199 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.3248 0.7219 0.7365 0.034 Uiso 1 1 calc GR . . . .
C19 C 0.32834(9) 0.72236(13) 0.53602(9) 0.0234(3) Uani 1 1 d . . . . .
H19A H 0.3451 0.7602 0.5920 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.2877 0.7795 0.5018 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.3795 0.7107 0.5086 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.48618(9) 0.40095(14) 0.62331(9) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.5362 0.3733 0.6018 0.029 Uiso 1 1 calc R . . . .
C24 C 0.30809(9) 0.11247(14) 0.66213(9) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.3564 0.1740 0.6736 0.030 Uiso 1 1 calc R . . . .
H24B H 0.3271 0.0310 0.6907 0.030 Uiso 1 1 calc R . . . .
C6 C 0.18958(9) 0.54461(13) 0.83515(8) 0.0224(3) Uani 1 1 d . . . . .
H6A H 0.1588 0.6128 0.8615 0.027 Uiso 1 1 calc R . . . .
H6B H 0.2359 0.5106 0.8780 0.027 Uiso 1 1 calc R . . . .
C9 C 0.02220(9) 0.36289(14) 0.67687(10) 0.0258(3) Uani 1 1 d . . . . .
H9A H 0.0094 0.3653 0.6152 0.039 Uiso 1 1 calc GR . . . .
H9B H -0.0283 0.3914 0.7009 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.0370 0.2750 0.6954 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.12676(9) 0.43625(14) 0.80196(9) 0.0238(3) Uani 1 1 d . . . . .
H7A H 0.1553 0.3521 0.8135 0.029 Uiso 1 1 calc R . . . .
H7B H 0.0759 0.4389 0.8316 0.029 Uiso 1 1 calc R . . . .
C20 C 0.40022(9) 0.37983(15) 0.83041(8) 0.0247(3) Uani 1 1 d . . . . .
H20 H 0.3414 0.4006 0.8433 0.030 Uiso 1 1 calc R . . . .
C26 C 0.23528(10) 0.19227(14) 0.51987(9) 0.0261(3) Uani 1 1 d . . . . .
H26A H 0.2216 0.1677 0.4598 0.031 Uiso 1 1 calc R . . . .
H26B H 0.2690 0.2728 0.5229 0.031 Uiso 1 1 calc R . . . .
C18 C 0.25304(10) 0.53640(14) 0.45751(8) 0.0248(3) Uani 1 1 d . . . . .
H18A H 0.3021 0.5191 0.4280 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.2145 0.5983 0.4251 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.2218 0.4564 0.4635 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.12216(10) 0.00113(14) 0.62760(10) 0.0294(3) Uani 1 1 d . . . . .
H29A H 0.0721 -0.0509 0.6379 0.035 Uiso 1 1 calc R . . . .
H29B H 0.1643 -0.0577 0.6077 0.035 Uiso 1 1 calc R . . . .
C30 C 0.16326(9) 0.06059(14) 0.71108(9) 0.0259(3) Uani 1 1 d . . . . .
H30A H 0.1911 -0.0083 0.7479 0.031 Uiso 1 1 calc R . . . .
H30B H 0.1173 0.0984 0.7393 0.031 Uiso 1 1 calc R . . . .
C25 C 0.29029(10) 0.08780(14) 0.56680(10) 0.0284(3) Uani 1 1 d . . . . .
H25A H 0.3457 0.0825 0.5446 0.034 Uiso 1 1 calc R . . . .
H25B H 0.2607 0.0043 0.5563 0.034 Uiso 1 1 calc R . . . .
C28 C 0.09205(10) 0.09852(13) 0.55723(10) 0.0281(3) Uani 1 1 d . . . . .
H28A H 0.0334 0.1274 0.5635 0.034 Uiso 1 1 calc R . . . .
H28B H 0.0882 0.0540 0.5023 0.034 Uiso 1 1 calc R . . . .
C21 C 0.42040(10) 0.23986(16) 0.85487(10) 0.0319(4) Uani 1 1 d . . . . .
H21A H 0.3790 0.1835 0.8209 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.4165 0.2277 0.9147 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.4787 0.2188 0.8446 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.02029(10) 0.62362(15) 0.60598(10) 0.0338(4) Uani 1 1 d . . . . .
H10A H 0.0092 0.7161 0.6015 0.051 Uiso 1 1 calc GR . . . .
H10B H -0.0345 0.5773 0.6001 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.0527 0.5967 0.5613 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.46582(11) 0.46339(17) 0.88681(10) 0.0385(4) Uani 1 1 d . . . . .
H22A H 0.5242 0.4367 0.8803 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.4575 0.4532 0.9458 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.4575 0.5535 0.8703 0.058 Uiso 1 1 calc GR . . . .
B1 B 0.18578(9) 0.27351(14) 0.64361(9) 0.0167(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.4349(16) . ?
N1 C1 1.4806(16) . ?
N1 C5 1.4918(16) . ?
C16 C11 1.4171(18) . ?
C16 C17 1.5247(18) . ?
C16 C15 1.3935(18) . ?
C11 C12 1.4219(18) . ?
C12 C13 1.3910(19) . ?
C12 C20 1.5211(19) . ?
C1 H1 1.0000 . ?
C1 C2 1.5662(17) . ?
C1 B1 1.5928(19) . ?
C17 H17 1.0000 . ?
C17 C19 1.5350(18) . ?
C17 C18 1.5330(18) . ?
C23 H23 1.0000 . ?
C23 C24 1.5554(19) . ?
C23 C30 1.5490(19) . ?
C23 B1 1.5659(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C5 C4 1.5346(18) . ?
C5 C8 1.5208(18) . ?
C5 C6 1.5360(18) . ?
C27 H27 1.0000 . ?
C27 C26 1.559(2) . ?
C27 C28 1.5429(19) . ?
C27 B1 1.564(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5407(19) . ?
C2 C3 1.5480(18) . ?
C2 C9 1.5254(19) . ?
C2 C7 1.5391(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(2) . ?
C3 H3 1.0000 . ?
C3 C10 1.515(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.542(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.532(2) . ?
C20 C22 1.537(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.519(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(2) . ?
C29 C28 1.540(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C11 N1 C1 116.71(9) . . ?
C11 N1 C5 124.22(10) . . ?
C1 N1 C5 112.83(10) . . ?
C11 C16 C17 123.11(11) . . ?
C15 C16 C11 119.18(12) . . ?
C15 C16 C17 117.53(11) . . ?
C16 C11 N1 121.68(11) . . ?
C16 C11 C12 118.74(11) . . ?
C12 C11 N1 119.41(11) . . ?
C11 C12 C20 123.63(12) . . ?
C13 C12 C11 119.12(12) . . ?
C13 C12 C20 117.24(12) . . ?
N1 C1 H1 107.4 . . ?
N1 C1 C2 106.47(10) . . ?
N1 C1 B1 116.67(10) . . ?
C2 C1 H1 107.4 . . ?
C2 C1 B1 111.15(10) . . ?
B1 C1 H1 107.4 . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C19 109.85(11) . . ?
C16 C17 C18 114.48(11) . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 109.82(11) . . ?
C24 C23 H23 109.4 . . ?
C24 C23 B1 108.71(11) . . ?
C30 C23 H23 109.4 . . ?
C30 C23 C24 112.05(11) . . ?
C30 C23 B1 107.86(11) . . ?
B1 C23 H23 109.4 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.47(13) . . ?
C14 C15 H15 119.3 . . ?
N1 C5 C4 111.04(10) . . ?
N1 C5 C8 112.10(10) . . ?
N1 C5 C6 105.43(10) . . ?
C4 C5 C6 105.74(11) . . ?
C8 C5 C4 109.52(11) . . ?
C8 C5 C6 112.79(11) . . ?
C26 C27 H27 109.3 . . ?
C26 C27 B1 100.05(10) . . ?
C28 C27 H27 109.3 . . ?
C28 C27 C26 114.24(11) . . ?
C28 C27 B1 114.31(12) . . ?
B1 C27 H27 109.3 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.87(11) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C2 C1 108.46(10) . . ?
C9 C2 C1 112.37(11) . . ?
C9 C2 C3 110.94(11) . . ?
C9 C2 C7 110.40(11) . . ?
C7 C2 C1 107.65(10) . . ?
C7 C2 C3 106.81(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.77(12) . . ?
C14 C13 H13 119.1 . . ?
C4 C3 C2 107.66(10) . . ?
C4 C3 H3 107.2 . . ?
C2 C3 H3 107.2 . . ?
C10 C3 C4 111.68(12) . . ?
C10 C3 C2 115.64(12) . . ?
C10 C3 H3 107.2 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.29(13) . . ?
C13 C14 H14 120.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 115.66(11) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C5 C6 C7 107.82(11) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 C6 110.27(11) . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C12 C20 H20 108.4 . . ?
C12 C20 C21 114.13(12) . . ?
C12 C20 C22 110.30(12) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C22 107.08(12) . . ?
C22 C20 H20 108.4 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C25 C26 C27 113.82(12) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C30 C29 C28 114.76(12) . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C23 C30 H30A 108.7 . . ?
C23 C30 H30B 108.7 . . ?
C29 C30 C23 114.29(12) . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 C24 112.31(11) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 C27 115.68(12) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 B1 C1 129.58(12) . . ?
C27 B1 C1 119.77(11) . . ?
C27 B1 C23 110.57(11) . . ?

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 C11 C12 C13 170.59(11) . . . . ?
N1 C11 C12 C20 -10.88(18) . . . . ?
N1 C1 C2 C3 73.80(12) . . . . ?
N1 C1 C2 C9 -163.18(11) . . . . ?
N1 C1 C2 C7 -41.42(13) . . . . ?
N1 C1 B1 C23 36.14(19) . . . . ?
N1 C1 B1 C27 -140.26(12) . . . . ?
N1 C5 C4 C3 64.43(14) . . . . ?
N1 C5 C6 C7 -45.74(13) . . . . ?
C16 C11 C12 C13 -4.78(18) . . . . ?
C16 C11 C12 C20 173.75(12) . . . . ?
C16 C15 C14 C13 -1.4(2) . . . . ?
C11 N1 C1 C2 178.71(10) . . . . ?
C11 N1 C1 B1 53.99(15) . . . . ?
C11 N1 C5 C4 114.03(13) . . . . ?
C11 N1 C5 C8 -8.83(16) . . . . ?
C11 N1 C5 C6 -131.90(12) . . . . ?
C11 C16 C17 C19 108.67(13) . . . . ?
C11 C16 C17 C18 -127.25(13) . . . . ?
C11 C16 C15 C14 -4.4(2) . . . . ?
C11 C12 C13 C14 -1.1(2) . . . . ?
C11 C12 C20 C21 127.16(13) . . . . ?
C11 C12 C20 C22 -112.25(14) . . . . ?
C12 C13 C14 C15 4.2(2) . . . . ?
C1 N1 C11 C16 55.15(15) . . . . ?
C1 N1 C11 C12 -120.07(12) . . . . ?
C1 N1 C5 C4 -37.16(14) . . . . ?
C1 N1 C5 C8 -160.02(10) . . . . ?
C1 N1 C5 C6 76.90(12) . . . . ?
C1 C2 C3 C4 -46.18(14) . . . . ?
C1 C2 C3 C10 79.47(15) . . . . ?
C1 C2 C7 C6 68.95(13) . . . . ?
C17 C16 C11 N1 17.18(18) . . . . ?
C17 C16 C11 C12 -167.56(11) . . . . ?
C17 C16 C15 C14 170.84(12) . . . . ?
C23 C24 C25 C26 40.24(17) . . . . ?
C15 C16 C11 N1 -167.81(11) . . . . ?
C15 C16 C11 C12 7.45(18) . . . . ?
C15 C16 C17 C19 -66.42(15) . . . . ?
C15 C16 C17 C18 57.67(16) . . . . ?
C5 N1 C11 C16 -95.04(14) . . . . ?
C5 N1 C11 C12 89.74(15) . . . . ?
C5 N1 C1 C2 -27.78(13) . . . . ?
C5 N1 C1 B1 -152.50(11) . . . . ?
C5 C4 C3 C2 -18.58(15) . . . . ?
C5 C4 C3 C10 -146.55(12) . . . . ?
C5 C6 C7 C2 -20.97(15) . . . . ?
C27 C26 C25 C24 -53.59(16) . . . . ?
C4 C5 C6 C7 71.95(13) . . . . ?
C2 C1 B1 C23 -86.17(16) . . . . ?
C2 C1 B1 C27 97.42(14) . . . . ?
C13 C12 C20 C21 -54.28(16) . . . . ?
C13 C12 C20 C22 66.31(16) . . . . ?
C3 C2 C7 C6 -47.36(14) . . . . ?
C8 C5 C4 C3 -171.23(11) . . . . ?
C8 C5 C6 C7 -168.37(11) . . . . ?
C24 C23 C30 C29 -61.23(15) . . . . ?
C24 C23 B1 C1 -114.88(14) . . . . ?
C24 C23 B1 C27 61.78(14) . . . . ?
C6 C5 C4 C3 -49.43(14) . . . . ?
C9 C2 C3 C4 -170.05(11) . . . . ?
C9 C2 C3 C10 -44.40(17) . . . . ?
C9 C2 C7 C6 -168.07(11) . . . . ?
C7 C2 C3 C4 69.59(13) . . . . ?
C7 C2 C3 C10 -164.76(12) . . . . ?
C20 C12 C13 C14 -179.68(13) . . . . ?
C26 C27 C28 C29 74.84(16) . . . . ?
C26 C27 B1 C1 106.60(13) . . . . ?
C26 C27 B1 C23 -70.43(13) . . . . ?
C30 C23 C24 C25 75.18(15) . . . . ?
C30 C23 B1 C1 123.41(14) . . . . ?
C30 C23 B1 C27 -59.93(14) . . . . ?
C30 C29 C28 C27 36.25(19) . . . . ?
C28 C27 C26 C25 -56.13(16) . . . . ?
C28 C27 B1 C1 -130.87(13) . . . . ?
C28 C27 B1 C23 52.09(15) . . . . ?
C28 C29 C30 C23 -46.82(17) . . . . ?
B1 C1 C2 C3 -158.15(11) . . . . ?
B1 C1 C2 C9 -35.14(15) . . . . ?
B1 C1 C2 C7 86.63(13) . . . . ?
B1 C23 C24 C25 -43.94(16) . . . . ?
B1 C23 C30 C29 58.39(15) . . . . ?
B1 C27 C26 C25 66.44(14) . . . . ?
B1 C27 C28 C29 -39.58(18) . . . . ?

_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_Compd_4_100k
_database_code_depnum_ccdc_archive 'CCDC 1954942'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '3(C22 H33 B F3 N)'
_chemical_formula_sum            'C66 H99 B3 F9 N3'
_chemical_formula_weight         1137.91
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H33 N1 B1 F3'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   17.8370(5)
_cell_length_b                   23.3635(7)
_cell_length_c                   15.3109(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6380.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      24.8910
_cell_measurement_theta_min      2.7900
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.47
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -14.00 112.00   0.30   10.00    --   29.89  54.00  60.00  420
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053367000
_diffrn_orient_matrix_UB_12      0.0197405000
_diffrn_orient_matrix_UB_13      0.0393588000
_diffrn_orient_matrix_UB_21      -0.0063533000
_diffrn_orient_matrix_UB_22      -0.0328080000
_diffrn_orient_matrix_UB_23      0.0243307000
_diffrn_orient_matrix_UB_31      0.0292174000
_diffrn_orient_matrix_UB_32      -0.0107242000
_diffrn_orient_matrix_UB_33      -0.0019221000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8443
_reflns_number_total             11255
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+2.7654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2029
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C3(H3), C17(H17), C20(H20), C25(H25), C39(H39), C42(H42), C47(H47), C61(H61),
 C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C26(H26A,H26B), C28(H28A,H28B),
 C29(H29A,H29B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C35(H35), C36(H36), C37(H37), C57(H57),
 C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C65(H65A,H65B,H65C), C66(H66B,H66A,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
F1 F 0.27744(13) 1.00918(9) 0.50120(19) 0.0476(7) Uani 1 d . . .
F2 F 0.17925(14) 1.05435(11) 0.43731(15) 0.0359(6) Uani 1 d . . .
F3 F 0.18089(15) 1.04114(13) 0.58515(16) 0.0493(7) Uani 1 d . . .
N1 N 0.33549(16) 1.12513(11) 0.52942(17) 0.0185(6) Uani 1 d . . .
C1 C 0.2639(2) 1.11582(14) 0.5244(2) 0.0221(8) Uani 1 d . . .
C2 C 0.2169(2) 1.17056(18) 0.5337(3) 0.0349(10) Uani 1 d . . .
C3 C 0.2422(3) 1.21317(18) 0.4631(4) 0.0533(14) Uani 1 d . . .
H3 H 0.2217 1.2512 0.4813 0.064 Uiso 1 calc . . R
C4 C 0.3284(2) 1.21982(17) 0.4637(3) 0.0374(10) Uani 1 d . . .
H4A H 0.3495 1.2048 0.4085 0.045 Uiso 1 calc . . R
H4B H 0.3417 1.2608 0.4682 0.045 Uiso 1 calc . . R
C5 C 0.3615(2) 1.18711(15) 0.5411(3) 0.0258(8) Uani 1 d . . .
C6 C 0.3246(2) 1.20864(18) 0.6256(3) 0.0359(10) Uani 1 d . . .
H6A H 0.3485 1.1900 0.6766 0.043 Uiso 1 calc . . R
H6B H 0.3319 1.2505 0.6309 0.043 Uiso 1 calc . . R
C7 C 0.2408(2) 1.1949(2) 0.6246(4) 0.0533(14) Uani 1 d . . .
H7A H 0.2118 1.2301 0.6372 0.064 Uiso 1 calc . . R
H7B H 0.2294 1.1665 0.6707 0.064 Uiso 1 calc . . R
C8 C 0.1321(3) 1.1600(2) 0.5326(4) 0.0545(14) Uani 1 d . . .
H8A H 0.1180 1.1420 0.4772 0.082 Uiso 1 calc . . GR
H8B H 0.1057 1.1965 0.5388 0.082 Uiso 1 calc . . GR
H8C H 0.1185 1.1347 0.5812 0.082 Uiso 1 calc . . GR
C9 C 0.2081(3) 1.2008(2) 0.3762(3) 0.0533(12) Uani 1 d . . .
H9A H 0.2227 1.1623 0.3574 0.080 Uiso 1 calc . . GR
H9B H 0.2258 1.2289 0.3335 0.080 Uiso 1 calc . . GR
H9C H 0.1533 1.2029 0.3808 0.080 Uiso 1 calc . . GR
C10 C 0.4461(2) 1.19227(16) 0.5445(3) 0.0305(9) Uani 1 d . . .
H10A H 0.4655 1.1686 0.5923 0.046 Uiso 1 calc . . GR
H10B H 0.4600 1.2323 0.5546 0.046 Uiso 1 calc . . GR
H10C H 0.4675 1.1793 0.4890 0.046 Uiso 1 calc . . GR
C11 C 0.3935(2) 1.08072(15) 0.5244(2) 0.0197(8) Uani 1 d . . .
C12 C 0.4187(2) 1.05529(16) 0.6021(3) 0.0270(9) Uani 1 d . . .
C13 C 0.4807(2) 1.01929(17) 0.5965(3) 0.0330(10) Uani 1 d . . .
H13 H 0.4994 1.0018 0.6480 0.040 Uiso 1 calc . . R
C14 C 0.5157(2) 1.00840(18) 0.5173(3) 0.0370(11) Uani 1 d . . .
H14 H 0.5594 0.9852 0.5154 0.044 Uiso 1 calc . . R
C15 C 0.4869(2) 1.03131(16) 0.4415(3) 0.0297(9) Uani 1 d . . .
H15 H 0.5098 1.0223 0.3872 0.036 Uiso 1 calc . . R
C16 C 0.4241(2) 1.06791(16) 0.4430(3) 0.0243(8) Uani 1 d . . .
C17 C 0.3922(2) 1.08957(17) 0.3565(2) 0.0321(9) Uani 1 d . . .
H17 H 0.3501 1.1164 0.3703 0.039 Uiso 1 calc . . R
C18 C 0.3592(2) 1.03881(18) 0.3034(3) 0.0410(10) Uani 1 d . . .
H18A H 0.3985 1.0104 0.2926 0.061 Uiso 1 calc . . GR
H18B H 0.3399 1.0529 0.2474 0.061 Uiso 1 calc . . GR
H18C H 0.3183 1.0211 0.3365 0.061 Uiso 1 calc . . GR
C19 C 0.4495(3) 1.1222(2) 0.3029(3) 0.0539(12) Uani 1 d . . .
H19A H 0.4682 1.1548 0.3368 0.081 Uiso 1 calc . . GR
H19B H 0.4259 1.1362 0.2491 0.081 Uiso 1 calc . . GR
H19C H 0.4913 1.0969 0.2881 0.081 Uiso 1 calc . . GR
C20 C 0.3809(2) 1.06388(17) 0.6906(2) 0.0297(9) Uani 1 d . . .
H20 H 0.3391 1.0919 0.6827 0.036 Uiso 1 calc . . R
C21 C 0.3465(2) 1.00655(16) 0.7228(3) 0.0367(10) Uani 1 d . . .
H21A H 0.3860 0.9775 0.7269 0.055 Uiso 1 calc . . GR
H21B H 0.3081 0.9938 0.6813 0.055 Uiso 1 calc . . GR
H21C H 0.3237 1.0122 0.7804 0.055 Uiso 1 calc . . GR
C22 C 0.4341(3) 1.08783(19) 0.7582(3) 0.0447(11) Uani 1 d . . .
H22A H 0.4067 1.0953 0.8125 0.067 Uiso 1 calc . . GR
H22B H 0.4559 1.1236 0.7365 0.067 Uiso 1 calc . . GR
H22C H 0.4742 1.0601 0.7693 0.067 Uiso 1 calc . . GR
B1 B 0.2249(2) 1.05193(19) 0.5107(3) 0.0282(10) Uani 1 d . . .
F4 F 0.27407(12) 0.67639(8) 0.47257(17) 0.0384(6) Uani 1 d . . .
F5 F 0.17462(14) 0.71798(13) 0.40509(15) 0.0425(6) Uani 1 d . . .
F6 F 0.18194(14) 0.71648(11) 0.55499(15) 0.0361(6) Uani 1 d . . .
N2 N 0.33539(17) 0.79248(12) 0.4762(2) 0.0300(7) Uani 1 d . . .
C23 C 0.2626(2) 0.78424(14) 0.4766(2) 0.0270(8) Uani 1 d . . .
C24 C 0.2183(2) 0.83939(18) 0.4804(4) 0.0503(13) Uani 1 d . . .
C25 C 0.2419(3) 0.8784(3) 0.4040(5) 0.0725(19) Uani 1 d . . .
H25 H 0.2233 0.9176 0.4185 0.087 Uiso 1 calc . . R
C26 C 0.3268(3) 0.8826(2) 0.3974(5) 0.0671(18) Uani 1 d . . .
H26A H 0.3442 0.8636 0.3433 0.081 Uiso 1 calc . . R
H26B H 0.3421 0.9233 0.3949 0.081 Uiso 1 calc . . R
C27 C 0.3621(2) 0.85415(16) 0.4761(4) 0.0571(15) Uani 1 d . . .
C28 C 0.3295(3) 0.8818(2) 0.5586(5) 0.0681(18) Uani 1 d . . .
H28A H 0.3399 0.9234 0.5580 0.082 Uiso 1 calc . . R
H28B H 0.3538 0.8652 0.6109 0.082 Uiso 1 calc . . R
C29 C 0.2441(3) 0.8718(2) 0.5635(5) 0.079(2) Uani 1 d . . .
H29A H 0.2177 0.9090 0.5676 0.095 Uiso 1 calc . . R
H29B H 0.2317 0.8491 0.6162 0.095 Uiso 1 calc . . R
C30 C 0.1323(2) 0.8306(2) 0.4823(5) 0.0721(19) Uani 1 d . . .
H30A H 0.1163 0.8115 0.4285 0.108 Uiso 1 calc . . GR
H30B H 0.1074 0.8679 0.4869 0.108 Uiso 1 calc . . GR
H30C H 0.1188 0.8070 0.5327 0.108 Uiso 1 calc . . GR
C31 C 0.2088(3) 0.8634(2) 0.3259(5) 0.0795(17) Uani 1 d . . .
H31A H 0.2219 0.8237 0.3115 0.119 Uiso 1 calc . . GR
H31B H 0.2267 0.8888 0.2796 0.119 Uiso 1 calc . . GR
H31C H 0.1542 0.8668 0.3312 0.119 Uiso 1 calc . . GR
C32 C 0.4477(2) 0.85855(17) 0.4754(5) 0.0675(17) Uani 1 d . . .
H32A H 0.4680 0.8398 0.5276 0.101 Uiso 1 calc . . GR
H32B H 0.4625 0.8989 0.4752 0.101 Uiso 1 calc . . GR
H32C H 0.4674 0.8397 0.4231 0.101 Uiso 1 calc . . GR
C33 C 0.3922(2) 0.74739(14) 0.4757(3) 0.0262(8) Uani 1 d . . .
C34 C 0.4208(2) 0.72821(18) 0.5574(3) 0.0315(9) Uani 1 d . . .
C35 C 0.4825(2) 0.69239(18) 0.5546(3) 0.0351(10) Uani 1 d . . .
H35 H 0.5033 0.6791 0.6080 0.042 Uiso 1 calc . . R
C36 C 0.5148(2) 0.67530(17) 0.4772(3) 0.0350(9) Uani 1 d . . .
H36 H 0.5590 0.6526 0.4776 0.042 Uiso 1 calc . . R
C37 C 0.4825(2) 0.69138(17) 0.3992(3) 0.0341(9) Uani 1 d . . .
H37 H 0.5030 0.6776 0.3459 0.041 Uiso 1 calc . . R
C38 C 0.4202(2) 0.72761(16) 0.3971(3) 0.0276(9) Uani 1 d . . .
C39 C 0.3839(3) 0.7407(2) 0.3082(3) 0.0425(11) Uani 1 d . . .
H39 H 0.3417 0.7681 0.3179 0.051 Uiso 1 calc . . R
C40 C 0.3521(3) 0.6866(2) 0.2682(3) 0.0483(12) Uani 1 d . . .
H40A H 0.3925 0.6586 0.2600 0.072 Uiso 1 calc . . GR
H40B H 0.3294 0.6956 0.2116 0.072 Uiso 1 calc . . GR
H40C H 0.3139 0.6705 0.3072 0.072 Uiso 1 calc . . GR
C41 C 0.4397(3) 0.7684(3) 0.2439(3) 0.0711(17) Uani 1 d . . .
H41A H 0.4554 0.8058 0.2665 0.107 Uiso 1 calc . . GR
H41B H 0.4155 0.7734 0.1869 0.107 Uiso 1 calc . . GR
H41C H 0.4837 0.7436 0.2374 0.107 Uiso 1 calc . . GR
C42 C 0.3853(3) 0.7432(2) 0.6440(3) 0.0435(11) Uani 1 d . . .
H42 H 0.3435 0.7707 0.6327 0.052 Uiso 1 calc . . R
C43 C 0.4419(3) 0.7724(3) 0.7059(4) 0.081(2) Uani 1 d . . .
H43A H 0.4855 0.7473 0.7142 0.121 Uiso 1 calc . . GR
H43B H 0.4180 0.7796 0.7625 0.121 Uiso 1 calc . . GR
H43C H 0.4583 0.8088 0.6804 0.121 Uiso 1 calc . . GR
C44 C 0.3517(3) 0.6894(2) 0.6870(3) 0.0581(14) Uani 1 d . . .
H44A H 0.3144 0.6724 0.6478 0.087 Uiso 1 calc . . GR
H44B H 0.3278 0.6999 0.7423 0.087 Uiso 1 calc . . GR
H44C H 0.3917 0.6615 0.6982 0.087 Uiso 1 calc . . GR
B2 B 0.2227(2) 0.72091(19) 0.4767(3) 0.0270(9) Uani 1 d . . .
F7 F 0.27568(12) 0.34339(9) 0.52328(18) 0.0424(7) Uani 1 d . . .
F8 F 0.18408(15) 0.37496(13) 0.43220(17) 0.0509(7) Uani 1 d . . .
F9 F 0.17511(14) 0.38939(11) 0.57951(16) 0.0397(6) Uani 1 d . . .
N3 N 0.33563(17) 0.45866(12) 0.4899(2) 0.0325(8) Uani 1 d . . .
C45 C 0.2631(2) 0.45026(15) 0.4959(3) 0.0338(9) Uani 1 d . . .
C46 C 0.2186(2) 0.50500(18) 0.4870(4) 0.0527(14) Uani 1 d . . .
C47 C 0.2434(3) 0.54745(19) 0.5560(5) 0.0694(18) Uani 1 d . . .
H47 H 0.2224 0.5854 0.5381 0.083 Uiso 1 calc . . R
C48 C 0.3293(3) 0.55372(19) 0.5535(4) 0.0596(15) Uani 1 d . . .
H48A H 0.3428 0.5947 0.5477 0.071 Uiso 1 calc . . R
H48B H 0.3511 0.5392 0.6087 0.071 Uiso 1 calc . . R
C49 C 0.3617(2) 0.52001(16) 0.4762(4) 0.0467(12) Uani 1 d . . .
C50 C 0.3246(2) 0.5409(2) 0.3927(4) 0.0558(14) Uani 1 d . . .
H50A H 0.3465 0.5205 0.3421 0.067 Uiso 1 calc . . R
H50B H 0.3348 0.5823 0.3853 0.067 Uiso 1 calc . . R
C51 C 0.2370(3) 0.5308(3) 0.3941(5) 0.082(2) Uani 1 d . . .
H51A H 0.2099 0.5673 0.3853 0.099 Uiso 1 calc . . R
H51B H 0.2220 0.5038 0.3475 0.099 Uiso 1 calc . . R
C52 C 0.1331(3) 0.4959(2) 0.4889(5) 0.076(2) Uani 1 d . . .
H52A H 0.1183 0.4715 0.4397 0.114 Uiso 1 calc . . GR
H52B H 0.1078 0.5330 0.4841 0.114 Uiso 1 calc . . GR
H52C H 0.1188 0.4775 0.5439 0.114 Uiso 1 calc . . GR
C53 C 0.2150(4) 0.5363(3) 0.6438(6) 0.104(2) Uani 1 d . . .
H53A H 0.1602 0.5396 0.6440 0.157 Uiso 1 calc . . GR
H53B H 0.2364 0.5642 0.6846 0.157 Uiso 1 calc . . GR
H53C H 0.2294 0.4975 0.6618 0.157 Uiso 1 calc . . GR
C54 C 0.4463(2) 0.52469(17) 0.4705(4) 0.0554(13) Uani 1 d . . .
H54A H 0.4685 0.5136 0.5265 0.083 Uiso 1 calc . . GR
H54B H 0.4602 0.5643 0.4568 0.083 Uiso 1 calc . . GR
H54C H 0.4648 0.4992 0.4244 0.083 Uiso 1 calc . . GR
C55 C 0.3930(2) 0.41349(15) 0.4943(3) 0.0280(8) Uani 1 d . . .
C56 C 0.4243(2) 0.40077(17) 0.5753(3) 0.0326(10) Uani 1 d . . .
C57 C 0.4858(2) 0.36433(18) 0.5766(3) 0.0374(10) Uani 1 d . . .
H57 H 0.5088 0.3554 0.6309 0.045 Uiso 1 calc . . R
C58 C 0.5144(2) 0.34073(17) 0.5005(3) 0.0391(10) Uani 1 d . . .
H58 H 0.5577 0.3171 0.5024 0.047 Uiso 1 calc . . R
C59 C 0.4796(2) 0.35179(17) 0.4223(3) 0.0338(10) Uani 1 d . . .
H59 H 0.4983 0.3343 0.3707 0.041 Uiso 1 calc . . R
C60 C 0.4170(2) 0.38825(17) 0.4162(3) 0.0323(10) Uani 1 d . . .
C61 C 0.3783(2) 0.39625(17) 0.3288(3) 0.0370(10) Uani 1 d . . .
H61 H 0.3362 0.4240 0.3369 0.044 Uiso 1 calc . . R
C62 C 0.3459(2) 0.34015(17) 0.2959(3) 0.0413(10) Uani 1 d . . .
H62A H 0.3238 0.3460 0.2380 0.062 Uiso 1 calc . . GR
H62B H 0.3071 0.3268 0.3364 0.062 Uiso 1 calc . . GR
H62C H 0.3858 0.3114 0.2921 0.062 Uiso 1 calc . . GR
C63 C 0.4328(3) 0.4211(2) 0.2599(3) 0.0563(13) Uani 1 d . . .
H63A H 0.4485 0.4596 0.2777 0.085 Uiso 1 calc . . GR
H63B H 0.4075 0.4232 0.2032 0.085 Uiso 1 calc . . GR
H63C H 0.4770 0.3963 0.2551 0.085 Uiso 1 calc . . GR
C64 C 0.3929(3) 0.42225(19) 0.6610(3) 0.0438(11) Uani 1 d . . .
H64 H 0.3513 0.4495 0.6472 0.053 Uiso 1 calc . . R
C65 C 0.4512(3) 0.4546(2) 0.7151(4) 0.0705(16) Uani 1 d . . .
H65A H 0.4921 0.4286 0.7309 0.106 Uiso 1 calc . . GR
H65B H 0.4276 0.4694 0.7683 0.106 Uiso 1 calc . . GR
H65C H 0.4711 0.4866 0.6808 0.106 Uiso 1 calc . . GR
C66 C 0.3597(3) 0.3732(2) 0.7142(3) 0.0525(12) Uani 1 d . . .
H66B H 0.3401 0.3880 0.7695 0.079 Uiso 1 calc . . GR
H66A H 0.3988 0.3447 0.7261 0.079 Uiso 1 calc . . GR
H66C H 0.3190 0.3552 0.6811 0.079 Uiso 1 calc . . GR
B3 B 0.2236(2) 0.3863(2) 0.5086(3) 0.0317(10) Uani 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
F1 B1 1.378(5) . ?
F2 B1 1.388(5) . ?
F3 B1 1.407(5) . ?
N1 C1 1.298(5) . ?
N1 C5 1.531(4) . ?
N1 C11 1.467(5) . ?
C1 C2 1.536(5) . ?
C1 B1 1.660(5) . ?
C2 C3 1.538(7) . ?
C2 C7 1.562(6) . ?
C2 C8 1.532(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.545(6) . ?
C3 C9 1.491(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(5) . ?
C5 C6 1.536(6) . ?
C5 C10 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C12 1.403(5) . ?
C11 C16 1.394(5) . ?
C12 C13 1.391(6) . ?
C12 C20 1.527(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(5) . ?
C16 C17 1.528(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.554(5) . ?
C17 C19 1.516(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.554(5) . ?
C20 C22 1.511(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F4 B2 1.387(5) . ?
F5 B2 1.394(5) . ?
F6 B2 1.406(5) . ?
N2 C23 1.313(5) . ?
N2 C27 1.517(5) . ?
N2 C33 1.462(5) . ?
C23 C24 1.512(5) . ?
C23 B2 1.642(6) . ?
C24 C25 1.540(7) . ?
C24 C29 1.552(8) . ?
C24 C30 1.548(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.522(7) . ?
C25 C31 1.378(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(8) . ?
C27 C28 1.532(8) . ?
C27 C32 1.530(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.543(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.423(6) . ?
C33 C38 1.383(5) . ?
C34 C35 1.383(6) . ?
C34 C42 1.511(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(5) . ?
C38 C39 1.538(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(6) . ?
C39 C41 1.543(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.544(6) . ?
C42 C44 1.540(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F7 B3 1.386(5) . ?
F8 B3 1.391(5) . ?
F9 B3 1.390(5) . ?
N3 C45 1.312(5) . ?
N3 C49 1.521(5) . ?
N3 C55 1.471(5) . ?
C45 C46 1.511(5) . ?
C45 B3 1.663(6) . ?
C46 C47 1.514(8) . ?
C46 C51 1.579(8) . ?
C46 C52 1.541(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.541(8) . ?
C47 C53 1.460(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.534(7) . ?
C49 C50 1.521(7) . ?
C49 C54 1.515(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.581(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.393(6) . ?
C55 C60 1.400(6) . ?
C56 C57 1.388(6) . ?
C56 C64 1.512(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.407(6) . ?
C60 C61 1.516(6) . ?
C61 H61 1.0000 . ?
C61 C62 1.519(6) . ?
C61 C63 1.548(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.530(6) . ?
C64 C66 1.526(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66C 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
C1 N1 C5 117.6(3) . . ?
C1 N1 C11 124.9(3) . . ?
C11 N1 C5 117.5(3) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C1 B1 124.8(3) . . ?
C2 C1 B1 122.1(3) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 103.8(3) . . ?
C3 C2 C7 108.1(4) . . ?
C8 C2 C1 113.8(4) . . ?
C8 C2 C3 112.7(4) . . ?
C8 C2 C7 109.7(4) . . ?
C2 C3 H3 105.8 . . ?
C2 C3 C4 110.6(4) . . ?
C4 C3 H3 105.8 . . ?
C9 C3 C2 112.4(4) . . ?
C9 C3 H3 105.8 . . ?
C9 C3 C4 115.6(5) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.8(4) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N1 C5 C6 106.1(3) . . ?
C4 C5 N1 105.4(3) . . ?
C4 C5 C6 108.9(3) . . ?
C10 C5 N1 112.4(3) . . ?
C10 C5 C4 111.9(3) . . ?
C10 C5 C6 111.8(3) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 110.0(3) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C6 C7 C2 110.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 118.8(3) . . ?
C16 C11 N1 118.4(3) . . ?
C16 C11 C12 122.8(3) . . ?
C11 C12 C20 123.7(3) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 C20 119.0(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.1(4) . . ?
C11 C16 C17 123.9(3) . . ?
C15 C16 C17 118.9(4) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 110.0(3) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 C16 112.6(4) . . ?
C19 C17 H17 107.7 . . ?
C19 C17 C18 110.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.0 . . ?
C12 C20 C21 110.0(3) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 C12 112.3(3) . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 B1 F2 110.1(4) . . ?
F1 B1 F3 109.6(4) . . ?
F1 B1 C1 112.3(3) . . ?
F2 B1 F3 109.6(3) . . ?
F2 B1 C1 108.1(3) . . ?
F3 B1 C1 107.0(3) . . ?
C23 N2 C27 116.7(3) . . ?
C23 N2 C33 125.5(3) . . ?
C33 N2 C27 117.8(3) . . ?
N2 C23 C24 113.1(3) . . ?
N2 C23 B2 124.1(3) . . ?
C24 C23 B2 122.8(3) . . ?
C23 C24 C25 109.4(4) . . ?
C23 C24 C29 107.1(4) . . ?
C23 C24 C30 113.9(4) . . ?
C25 C24 C29 104.7(4) . . ?
C25 C24 C30 111.3(4) . . ?
C30 C24 C29 110.0(5) . . ?
C24 C25 H25 106.5 . . ?
C26 C25 C24 111.1(4) . . ?
C26 C25 H25 106.5 . . ?
C31 C25 C24 113.0(5) . . ?
C31 C25 H25 106.5 . . ?
C31 C25 C26 112.7(6) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.4(4) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
N2 C27 C28 106.3(4) . . ?
N2 C27 C32 112.1(3) . . ?
C26 C27 N2 106.7(4) . . ?
C26 C27 C28 108.3(4) . . ?
C26 C27 C32 112.3(5) . . ?
C32 C27 C28 110.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.6(5) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C24 C29 H29A 109.9 . . ?
C24 C29 H29B 109.9 . . ?
C28 C29 C24 109.0(5) . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 118.1(3) . . ?
C38 C33 N2 119.7(3) . . ?
C38 C33 C34 122.0(3) . . ?
C33 C34 C42 123.3(3) . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 C42 120.1(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(4) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 118.0(4) . . ?
C33 C38 C39 123.5(3) . . ?
C37 C38 C39 118.4(4) . . ?
C38 C39 H39 108.2 . . ?
C38 C39 C41 112.1(4) . . ?
C40 C39 C38 110.5(3) . . ?
C40 C39 H39 108.2 . . ?
C40 C39 C41 109.5(4) . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 108.0 . . ?
C34 C42 C43 111.5(4) . . ?
C34 C42 C44 110.4(4) . . ?
C43 C42 H42 108.0 . . ?
C44 C42 H42 108.0 . . ?
C44 C42 C43 110.7(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F4 B2 F5 109.5(3) . . ?
F4 B2 F6 109.0(3) . . ?
F4 B2 C23 112.9(3) . . ?
F5 B2 F6 110.4(3) . . ?
F5 B2 C23 108.1(3) . . ?
F6 B2 C23 106.9(3) . . ?
C45 N3 C49 116.9(3) . . ?
C45 N3 C55 125.1(3) . . ?
C55 N3 C49 118.0(3) . . ?
N3 C45 C46 112.6(3) . . ?
N3 C45 B3 124.1(3) . . ?
C46 C45 B3 123.3(3) . . ?
C45 C46 C47 109.8(4) . . ?
C45 C46 C51 107.2(4) . . ?
C45 C46 C52 113.7(3) . . ?
C47 C46 C51 108.5(4) . . ?
C47 C46 C52 111.4(5) . . ?
C52 C46 C51 105.9(5) . . ?
C46 C47 H47 106.3 . . ?
C46 C47 C48 109.5(4) . . ?
C48 C47 H47 106.3 . . ?
C53 C47 C46 115.1(5) . . ?
C53 C47 H47 106.3 . . ?
C53 C47 C48 112.6(7) . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.2(5) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
N3 C49 C48 105.2(4) . . ?
C50 C49 N3 106.6(4) . . ?
C50 C49 C48 108.6(4) . . ?
C54 C49 N3 112.4(3) . . ?
C54 C49 C48 112.5(4) . . ?
C54 C49 C50 111.2(4) . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.7(4) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C46 C51 C50 105.9(5) . . ?
C46 C51 H51A 110.6 . . ?
C46 C51 H51B 110.6 . . ?
C50 C51 H51A 110.5 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N3 118.2(4) . . ?
C56 C55 C60 123.3(3) . . ?
C60 C55 N3 118.4(3) . . ?
C55 C56 C64 123.6(4) . . ?
C57 C56 C55 117.4(4) . . ?
C57 C56 C64 118.9(4) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(4) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 122.1(4) . . ?
C60 C59 H59 119.0 . . ?
C55 C60 C59 116.1(4) . . ?
C55 C60 C61 124.2(4) . . ?
C59 C60 C61 119.6(4) . . ?
C60 C61 H61 108.3 . . ?
C60 C61 C62 111.1(3) . . ?
C60 C61 C63 111.2(4) . . ?
C62 C61 H61 108.3 . . ?
C62 C61 C63 109.7(4) . . ?
C63 C61 H61 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64 107.7 . . ?
C56 C64 C65 112.4(4) . . ?
C56 C64 C66 111.0(4) . . ?
C65 C64 H64 107.7 . . ?
C66 C64 H64 107.7 . . ?
C66 C64 C65 110.2(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66B C66 H66A 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
F7 B3 F8 109.7(4) . . ?
F7 B3 F9 109.1(4) . . ?
F7 B3 C45 112.7(3) . . ?
F8 B3 C45 106.7(3) . . ?
F9 B3 F8 110.5(3) . . ?
F9 B3 C45 108.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.850
####################################################################### 
# 
# 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_Compound3-100k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1935355'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H35 B Cl N)'
_chemical_formula_sum            'C44 H70 B2 Cl2 N2'
_chemical_formula_weight         719.54
_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'
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           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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.3620(11)
_cell_length_b                   18.1323(12)
_cell_length_c                   30.142(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8396.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1818
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0707 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.8553. The λ/2 correction factor is 0.00150.'
_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    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36531
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         1.351
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                3492
_reflns_number_total             7419
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.045
_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)+(0.1192P)²+3.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{B2A, B2B}
{B1A, B1B}
{C7A, C7B}
{C3A, C3B}
3. Uiso/Uaniso restraints and constraints
Uanis(B2A) = Uanis(B2B)
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(B1A) = Uanis(B1B)
Uanis(C7A) = Uanis(C7B)
Uanis(C3A) = Uanis(C3B)
4. Others
 Sof(Cl2B)=Sof(B2B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(1)
 Sof(Cl2A)=Sof(B2A)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H6BC)=Sof(H6BD)=Sof(H4BC)=Sof(H4BD)=Sof(C7B)=
 Sof(H7B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=1-FVAR(2)
 Sof(H6AA)=Sof(H6AB)=Sof(H4AA)=Sof(H4AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C3A)=Sof(H3A)=FVAR(2)
 Sof(B1B)=Sof(H1BA)=Sof(H1BB)=Sof(Cl1B)=1-FVAR(3)
 Sof(Cl1A)=Sof(B1A)=Sof(H1AA)=Sof(H1AB)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C38(H38), C41(H41), C20(H20), C013(H013), C7B(H7B), C3A(H3A)
5.b Secondary CH2 refined with riding coordinates:
 B2A(H2AA,H2AB), B2B(H2BA,H2BB), C28(H28A,H28B), C3B(H3BA,H3BB), C26(H26A,
 H26B), C6(H6BC,H6BD), C6(H6AA,H6AB), C29(H29A,H29B), C4(H4BC,H4BD), C4(H4AA,
 H4AB), B1B(H1BA,H1BB), B1A(H1AA,H1AB), C7A(H7AA,H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C37(H37), C36(H36), C13(H13), C14(H14), C15(H15)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C18(H18A,H18B,H18C), C39(H39A,H39B,
 H39C), C42(H42A,H42B,H42C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C22(H22A,
 H22B,H22C), C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C31(H31A,H31B,H31C),
 C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC)
;
_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
Cl1A Cl 0.55675(9) 0.47593(8) 0.65475(4) 0.0377(5) Uani 0.930(3) 1 d . . P A 5
Cl2A Cl 0.25577(12) 0.72738(13) 0.58897(6) 0.0644(7) Uani 0.802(3) 1 d . . P B
1
B2A B 0.2685(4) 0.7033(4) 0.5275(2) 0.053(2) Uani 0.802(3) 1 d . . P B 1
H2AA H 0.2545 0.6507 0.5226 0.064 Uiso 0.802(3) 1 calc R . P B 1
H2AB H 0.2285 0.7336 0.5094 0.064 Uiso 0.802(3) 1 calc R . P B 1
Cl2B Cl 0.2410(5) 0.6202(5) 0.5275(2) 0.0644(7) Uani 0.198(3) 1 d . . P B 2
B2B B 0.2685(4) 0.7033(4) 0.5275(2) 0.053(2) Uani 0.198(3) 1 d . . P B 2
H2BA H 0.2586 0.7235 0.5576 0.064 Uiso 0.198(3) 1 calc R . P B 2
H2BB H 0.2300 0.7304 0.5069 0.064 Uiso 0.198(3) 1 calc R . P B 2
N1 N 0.4038(2) 0.5134(2) 0.75437(13) 0.0268(9) Uani 1 1 d . . . . .
N2 N 0.3885(2) 0.7697(2) 0.48381(13) 0.0284(10) Uani 1 1 d . . . . .
C33 C 0.3233(3) 0.8148(3) 0.46029(15) 0.0249(11) Uani 1 1 d . . . . .
C11 C 0.4648(3) 0.5597(3) 0.77924(17) 0.0331(13) Uani 1 1 d . . . . .
C1 C 0.4292(3) 0.4669(2) 0.72434(15) 0.0261(11) Uani 1 1 d . . . . .
C44 C 0.2924(3) 0.7889(3) 0.41934(15) 0.0281(12) Uani 1 1 d . . . . .
C34 C 0.2953(3) 0.8806(3) 0.47913(16) 0.0289(12) Uani 1 1 d . . . . .
C35 C 0.2365(3) 0.9224(3) 0.45445(16) 0.0331(12) Uani 1 1 d . . . . .
H35 H 0.2183 0.9688 0.4658 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4989(3) 0.5326(3) 0.81950(16) 0.0324(12) Uani 1 1 d . . . . .
C37 C 0.2318(3) 0.8330(3) 0.39715(16) 0.0315(12) Uani 1 1 d . . . . .
H37 H 0.2093 0.8169 0.3694 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3681(3) 0.7196(3) 0.51377(16) 0.0333(13) Uani 1 1 d . . . . .
C36 C 0.2039(3) 0.8995(3) 0.41452(17) 0.0353(13) Uani 1 1 d . . . . .
H36 H 0.1627 0.9287 0.3990 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4842(3) 0.7826(3) 0.47458(17) 0.0370(13) Uani 1 1 d . . . . .
C17 C 0.4773(3) 0.4570(3) 0.83814(17) 0.0365(13) Uani 1 1 d . . . . .
H17 H 0.4347 0.4330 0.8177 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3233(3) 0.9078(3) 0.52463(17) 0.0365(13) Uani 1 1 d . . . . .
H38 H 0.3624 0.8697 0.5380 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5561(3) 0.5786(3) 0.84227(17) 0.0386(14) Uani 1 1 d . . . . .
H13 H 0.5807 0.5622 0.8694 0.046 Uiso 1 1 calc R . . . .
C41 C 0.3194(3) 0.7166(3) 0.39843(16) 0.0341(13) Uani 1 1 d . . . . .
H41 H 0.3673 0.6955 0.4169 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4985(3) 0.8417(3) 0.43975(17) 0.0441(15) Uani 1 1 d . . . . .
H32A H 0.4706 0.8268 0.4119 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.5610 0.8484 0.4348 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.4730 0.8883 0.4500 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.4870(4) 0.6286(3) 0.76239(18) 0.0403(14) Uani 1 1 d . . . . .
C2 C 0.3538(4) 0.4272(3) 0.70217(16) 0.0398(14) Uani 1 1 d . . . . .
C28 C 0.5252(3) 0.8027(3) 0.51906(18) 0.0452(15) Uani 1 1 d . . . . .
H28A H 0.5029 0.8512 0.5289 0.054 Uiso 1 1 calc R . . . .
H28B H 0.5891 0.8067 0.5155 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5778(4) 0.6475(3) 0.82630(19) 0.0450(15) Uani 1 1 d . . . . .
H14 H 0.6167 0.6781 0.8425 0.054 Uiso 1 1 calc R . . . .
C3B C 0.2947(4) 0.4880(4) 0.68231(18) 0.0521(16) Uani 0.513(10) 1 d . . P C 4
H3BA H 0.3272 0.5155 0.6592 0.062 Uiso 0.513(10) 1 calc R . P C 4
H3BB H 0.2433 0.4650 0.6682 0.062 Uiso 0.513(10) 1 calc R . P C 4
C26 C 0.5228(3) 0.7090(3) 0.46009(19) 0.0473(15) Uani 1 1 d . . . . .
H26A H 0.5869 0.7134 0.4578 0.057 Uiso 1 1 calc R . . . .
H26B H 0.4998 0.6955 0.4305 0.057 Uiso 1 1 calc R . . . .
C43 C 0.3540(4) 0.7253(3) 0.35135(18) 0.0499(16) Uani 1 1 d . . . . .
H43A H 0.3071 0.7428 0.3319 0.075 Uiso 1 1 calc GR . . . .
H43B H 0.3753 0.6776 0.3406 0.075 Uiso 1 1 calc GR . . . .
H43C H 0.4017 0.7611 0.3512 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.5576(4) 0.4083(3) 0.84072(18) 0.0486(15) Uani 1 1 d . . . . .
H18A H 0.5844 0.4047 0.8113 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.5407 0.3589 0.8508 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.5993 0.4297 0.8617 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.5431(4) 0.6714(3) 0.78703(19) 0.0509(16) Uani 1 1 d . . . . .
H15 H 0.5583 0.7190 0.7764 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2765(4) 0.4422(3) 0.77541(18) 0.0524(16) Uani 1 1 d . . . . .
H6BC H 0.3041 0.4267 0.8036 0.063 Uiso 0.513(10) 1 calc R . P C 4
H6BD H 0.2127 0.4422 0.7797 0.063 Uiso 0.513(10) 1 calc R . P C 4
H6AA H 0.3041 0.4267 0.8036 0.063 Uiso 0.487(10) 1 calc R . P C 3
H6AB H 0.2127 0.4422 0.7797 0.063 Uiso 0.487(10) 1 calc R . P C 3
C25 C 0.4474(3) 0.6828(3) 0.53314(19) 0.0465(15) Uani 1 1 d . . . . .
C5 C 0.3072(3) 0.5199(3) 0.76307(17) 0.0445(15) Uani 1 1 d . . . . .
C39 C 0.2453(4) 0.9183(4) 0.55556(18) 0.0586(18) Uani 1 1 d . . . . .
H39A H 0.2065 0.9561 0.5433 0.088 Uiso 1 1 calc GR . . . .
H39B H 0.2658 0.9340 0.5849 0.088 Uiso 1 1 calc GR . . . .
H39C H 0.2136 0.8717 0.5583 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.5043(4) 0.7442(3) 0.55445(19) 0.0504(16) Uani 1 1 d . . . . .
H29A H 0.4726 0.7673 0.5795 0.060 Uiso 1 1 calc R . . . .
H29B H 0.5589 0.7227 0.5661 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2439(4) 0.6613(3) 0.3988(2) 0.0495(16) Uani 1 1 d . . . . .
H42A H 0.2246 0.6533 0.4295 0.074 Uiso 1 1 calc GR . . . .
H42B H 0.2634 0.6144 0.3861 0.074 Uiso 1 1 calc GR . . . .
H42C H 0.1955 0.6808 0.3812 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.2647(4) 0.5416(3) 0.71866(17) 0.0511(16) Uani 1 1 d . . . . .
H4BC H 0.2006 0.5398 0.7215 0.061 Uiso 0.513(10) 1 calc R . P C 4
H4BD H 0.2816 0.5926 0.7107 0.061 Uiso 0.513(10) 1 calc R . P C 4
H4AA H 0.2006 0.5398 0.7215 0.061 Uiso 0.487(10) 1 calc R . P C 3
H4AB H 0.2816 0.5926 0.7107 0.061 Uiso 0.487(10) 1 calc R . P C 3
C20 C 0.4568(4) 0.6573(3) 0.71721(18) 0.0474(16) Uani 1 1 d . . . . .
H20 H 0.4216 0.6177 0.7027 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4341(4) 0.4635(3) 0.88441(17) 0.0456(15) Uani 1 1 d . . . . .
H19A H 0.4743 0.4879 0.9050 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.4201 0.4142 0.8956 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.3805 0.4926 0.8820 0.068 Uiso 1 1 calc GR . . . .
C013 C 0.4987(4) 0.6476(3) 0.4947(2) 0.0530(16) Uani 1 1 d . . . . .
H013 H 0.5545 0.6284 0.5073 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3809(4) 0.3719(3) 0.66686(18) 0.0573(18) Uani 1 1 d . . . . .
H8A H 0.4090 0.3979 0.6422 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.3293 0.3458 0.6559 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.4218 0.3363 0.6797 0.086 Uiso 1 1 calc GR . . . .
C22 C 0.5343(4) 0.6746(3) 0.6871(2) 0.0587(18) Uani 1 1 d . . . . .
H22A H 0.5696 0.7137 0.7006 0.088 Uiso 1 1 calc GR . . . .
H22B H 0.5132 0.6911 0.6581 0.088 Uiso 1 1 calc GR . . . .
H22C H 0.5699 0.6302 0.6834 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.2854(4) 0.5747(3) 0.79922(19) 0.0577(17) Uani 1 1 d . . . . .
H10A H 0.3148 0.5604 0.8268 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.2223 0.5753 0.8040 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.3049 0.6240 0.7903 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.3745(4) 0.9805(3) 0.5213(2) 0.0640(18) Uani 1 1 d . . . . .
H40A H 0.4305 0.9713 0.5067 0.096 Uiso 1 1 calc GR . . . .
H40B H 0.3847 1.0002 0.5511 0.096 Uiso 1 1 calc GR . . . .
H40C H 0.3410 1.0162 0.5039 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.4271(4) 0.6250(3) 0.5691(2) 0.0608(18) Uani 1 1 d . . . . .
H31A H 0.3988 0.6492 0.5944 0.091 Uiso 1 1 calc GR . . . .
H31B H 0.4814 0.6019 0.5790 0.091 Uiso 1 1 calc GR . . . .
H31C H 0.3883 0.5873 0.5569 0.091 Uiso 1 1 calc GR . . . .
B1B B 0.5299(4) 0.4513(3) 0.7144(2) 0.0384(16) Uani 0.070(3) 1 d . . P A 6
H1BA H 0.5420 0.4565 0.6823 0.046 Uiso 0.070(3) 1 calc R . P A 6
H1BB H 0.5669 0.4868 0.7308 0.046 Uiso 0.070(3) 1 calc R . P A 6
C7B C 0.3006(5) 0.3883(4) 0.7388(2) 0.073(2) Uani 0.513(10) 1 d . . P C 4
H7B H 0.2436 0.3785 0.7240 0.088 Uiso 0.513(10) 1 calc R . P C 4
C30 C 0.4526(4) 0.5836(3) 0.4734(2) 0.0656(19) Uani 1 1 d . . . . .
H30A H 0.3982 0.6008 0.4600 0.098 Uiso 1 1 calc GR . . . .
H30B H 0.4397 0.5463 0.4960 0.098 Uiso 1 1 calc GR . . . .
H30C H 0.4899 0.5621 0.4505 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.3986(5) 0.7254(3) 0.7226(2) 0.077(2) Uani 1 1 d . . . . .
H21A H 0.3501 0.7136 0.7425 0.116 Uiso 1 1 calc GR . . . .
H21B H 0.3759 0.7402 0.6936 0.116 Uiso 1 1 calc GR . . . .
H21C H 0.4328 0.7659 0.7353 0.116 Uiso 1 1 calc GR . . . .
C9A C 0.3289(7) 0.5204(6) 0.6435(3) 0.042(4) Uani 0.487(10) 1 d . . P C 3
H9AA H 0.3819 0.5478 0.6508 0.063 Uiso 0.487(10) 1 calc GR . P C 3
H9AB H 0.2858 0.5541 0.6308 0.063 Uiso 0.487(10) 1 calc GR . P C 3
H9AC H 0.3427 0.4817 0.6219 0.063 Uiso 0.487(10) 1 calc GR . P C 3
C9B C 0.3231(8) 0.3234(6) 0.7539(4) 0.053(4) Uani 0.513(10) 1 d . . P C 4
H9BA H 0.3826 0.3257 0.7656 0.080 Uiso 0.513(10) 1 calc GR . P C 4
H9BB H 0.3203 0.2872 0.7298 0.080 Uiso 0.513(10) 1 calc GR . P C 4
H9BC H 0.2832 0.3088 0.7777 0.080 Uiso 0.513(10) 1 calc GR . P C 4
Cl1B Cl 0.5493(13) 0.3708(9) 0.7300(6) 0.039(6) Uani 0.070(3) 1 d . . P A 6
B1A B 0.5299(4) 0.4513(3) 0.7144(2) 0.0384(16) Uani 0.930(3) 1 d . . P A 5
H1AA H 0.5429 0.3986 0.7197 0.046 Uiso 0.930(3) 1 calc R . P A 5
H1AB H 0.5663 0.4811 0.7348 0.046 Uiso 0.930(3) 1 calc R . P A 5
C7A C 0.3006(5) 0.3883(4) 0.7388(2) 0.073(2) Uani 0.487(10) 1 d . . P C 3
H7AA H 0.2470 0.3672 0.7258 0.088 Uiso 0.487(10) 1 calc R . P C 3
H7AB H 0.3353 0.3474 0.7514 0.088 Uiso 0.487(10) 1 calc R . P C 3
C3A C 0.2947(4) 0.4880(4) 0.68231(18) 0.0521(16) Uani 0.487(10) 1 d . . P C 3
H3A H 0.2408 0.4618 0.6725 0.062 Uiso 0.487(10) 1 calc R . P C 3


_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
Cl1A B1A 1.898(6) . ?
Cl2A B2A 1.912(8) . ?
B2A H2AA 0.9900 . ?
B2A H2AB 0.9900 . ?
B2A C24 1.612(8) . ?
Cl2B B2B 1.565(12) . ?
B2B H2BA 0.9900 . ?
B2B H2BB 0.9900 . ?
B2B C24 1.612(8) . ?
N1 C11 1.465(6) . ?
N1 C1 1.298(6) . ?
N1 C5 1.511(6) . ?
N2 C33 1.474(5) . ?
N2 C24 1.318(6) . ?
N2 C27 1.515(6) . ?
C33 C44 1.403(6) . ?
C33 C34 1.390(6) . ?
C11 C47 1.411(7) . ?
C11 C16 1.391(7) . ?
C1 C2 1.518(7) . ?
C1 B1B 1.600(8) . ?
C1 B1A 1.600(8) . ?
C44 C37 1.398(6) . ?
C44 C41 1.512(7) . ?
C34 C35 1.395(6) . ?
C34 C38 1.520(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(7) . ?
C47 C17 1.517(7) . ?
C47 C13 1.393(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(7) . ?
C24 C25 1.507(7) . ?
C36 H36 0.9500 . ?
C27 C32 1.516(7) . ?
C27 C28 1.526(7) . ?
C27 C26 1.524(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.519(7) . ?
C17 C19 1.549(7) . ?
C38 H38 1.0000 . ?
C38 C39 1.531(7) . ?
C38 C40 1.538(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C41 H41 1.0000 . ?
C41 C43 1.523(7) . ?
C41 C42 1.533(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 C15 1.377(7) . ?
C16 C20 1.530(7) . ?
C2 C3B 1.548(8) . ?
C2 C8 1.521(7) . ?
C2 C7B 1.544(8) . ?
C2 C7A 1.544(8) . ?
C2 C3A 1.548(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.538(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4 1.535(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C013 1.570(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 0.9500 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C5 1.531(8) . ?
C6 C7B 1.519(8) . ?
C6 C7A 1.519(8) . ?
C25 C29 1.555(8) . ?
C25 C013 1.541(8) . ?
C25 C31 1.539(8) . ?
C5 C4 1.541(7) . ?
C5 C10 1.513(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C3A 1.535(8) . ?
C20 H20 1.0000 . ?
C20 C22 1.529(8) . ?
C20 C21 1.532(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C013 H013 1.0000 . ?
C013 C30 1.502(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1B H1BA 0.9900 . ?
B1B H1BB 0.9900 . ?
B1B Cl1B 1.563(17) . ?
C7B H7B 1.0000 . ?
C7B C9B 1.308(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C3A 1.410(11) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
B1A H1AA 0.9900 . ?
B1A H1AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C3A H3A 1.0000 . ?

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
Cl2A B2A H2AA 110.2 . . ?
Cl2A B2A H2AB 110.2 . . ?
H2AA B2A H2AB 108.5 . . ?
C24 B2A Cl2A 107.7(4) . . ?
C24 B2A H2AA 110.2 . . ?
C24 B2A H2AB 110.2 . . ?
Cl2B B2B H2BA 108.4 . . ?
Cl2B B2B H2BB 108.4 . . ?
Cl2B B2B C24 115.7(6) . . ?
H2BA B2B H2BB 107.4 . . ?
C24 B2B H2BA 108.4 . . ?
C24 B2B H2BB 108.4 . . ?
C11 N1 C5 119.7(4) . . ?
C1 N1 C11 122.5(4) . . ?
C1 N1 C5 117.8(4) . . ?
C33 N2 C27 119.0(4) . . ?
C24 N2 C33 123.4(4) . . ?
C24 N2 C27 117.5(4) . . ?
C44 C33 N2 117.9(4) . . ?
C34 C33 N2 119.3(4) . . ?
C34 C33 C44 122.8(4) . . ?
C47 C11 N1 118.5(4) . . ?
C16 C11 N1 119.0(5) . . ?
C16 C11 C47 122.4(5) . . ?
N1 C1 C2 112.7(4) . . ?
N1 C1 B1B 122.4(4) . . ?
N1 C1 B1A 122.4(4) . . ?
C2 C1 B1B 124.9(4) . . ?
C2 C1 B1A 124.9(4) . . ?
C33 C44 C41 124.3(4) . . ?
C37 C44 C33 117.0(4) . . ?
C37 C44 C41 118.6(4) . . ?
C33 C34 C35 116.7(4) . . ?
C33 C34 C38 124.1(4) . . ?
C35 C34 C38 119.2(4) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.7(5) . . ?
C36 C35 H35 118.6 . . ?
C11 C47 C17 123.5(4) . . ?
C13 C47 C11 116.7(5) . . ?
C13 C47 C17 119.8(5) . . ?
C44 C37 H37 119.2 . . ?
C36 C37 C44 121.6(5) . . ?
C36 C37 H37 119.2 . . ?
N2 C24 B2A 121.9(4) . . ?
N2 C24 B2B 121.9(4) . . ?
N2 C24 C25 112.3(4) . . ?
C25 C24 B2A 125.8(4) . . ?
C25 C24 B2B 125.8(4) . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N2 C27 C32 112.1(4) . . ?
N2 C27 C28 106.1(4) . . ?
N2 C27 C26 107.2(4) . . ?
C32 C27 C28 112.3(4) . . ?
C32 C27 C26 111.3(4) . . ?
C26 C27 C28 107.5(4) . . ?
C47 C17 H17 108.0 . . ?
C47 C17 C18 111.5(4) . . ?
C47 C17 C19 111.0(4) . . ?
C18 C17 H17 108.0 . . ?
C18 C17 C19 110.2(4) . . ?
C19 C17 H17 108.0 . . ?
C34 C38 H38 108.1 . . ?
C34 C38 C39 111.6(4) . . ?
C34 C38 C40 111.3(4) . . ?
C39 C38 H38 108.1 . . ?
C39 C38 C40 109.5(5) . . ?
C40 C38 H38 108.1 . . ?
C47 C13 H13 119.2 . . ?
C14 C13 C47 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C44 C41 H41 107.6 . . ?
C44 C41 C43 113.2(4) . . ?
C44 C41 C42 110.9(4) . . ?
C43 C41 H41 107.6 . . ?
C43 C41 C42 109.8(4) . . ?
C42 C41 H41 107.6 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C16 C20 123.8(5) . . ?
C15 C16 C11 117.6(5) . . ?
C15 C16 C20 118.5(5) . . ?
C1 C2 C3B 106.3(4) . . ?
C1 C2 C8 114.3(5) . . ?
C1 C2 C7B 107.8(4) . . ?
C1 C2 C7A 107.8(4) . . ?
C1 C2 C3A 106.3(4) . . ?
C8 C2 C3B 111.1(4) . . ?
C8 C2 C7B 110.1(5) . . ?
C8 C2 C7A 110.1(5) . . ?
C8 C2 C3A 111.1(4) . . ?
C7B C2 C3B 107.0(5) . . ?
C7A C2 C3A 107.0(5) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.0(4) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C2 C3B H3BA 109.5 . . ?
C2 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C4 C3B C2 110.5(4) . . ?
C4 C3B H3BA 109.5 . . ?
C4 C3B H3BB 109.5 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C27 C26 C013 109.8(4) . . ?
H26A C26 H26B 108.2 . . ?
C013 C26 H26A 109.7 . . ?
C013 C26 H26B 109.7 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 118.9 . . ?
H6BC C6 H6BD 108.2 . . ?
H6AA C6 H6AB 108.2 . . ?
C5 C6 H6BC 109.7 . . ?
C5 C6 H6BD 109.7 . . ?
C5 C6 H6AA 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
C7B C6 H6BC 109.7 . . ?
C7B C6 H6BD 109.7 . . ?
C7B C6 C5 109.9(5) . . ?
C7A C6 H6AA 109.7 . . ?
C7A C6 H6AB 109.7 . . ?
C7A C6 C5 109.9(5) . . ?
C24 C25 C29 107.2(4) . . ?
C24 C25 C013 107.8(5) . . ?
C24 C25 C31 114.3(4) . . ?
C013 C25 C29 108.7(5) . . ?
C31 C25 C29 108.1(5) . . ?
C31 C25 C013 110.6(5) . . ?
N1 C5 C6 105.9(4) . . ?
N1 C5 C4 106.6(4) . . ?
N1 C5 C10 113.2(4) . . ?
C6 C5 C4 108.4(5) . . ?
C10 C5 C6 111.2(4) . . ?
C10 C5 C4 111.3(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C29 C25 109.0(4) . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C25 C29 H29A 109.9 . . ?
C25 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C3B C4 C5 109.3(5) . . ?
C3B C4 H4BC 109.8 . . ?
C3B C4 H4BD 109.8 . . ?
C5 C4 H4BC 109.8 . . ?
C5 C4 H4BD 109.8 . . ?
C5 C4 H4AA 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
H4BC C4 H4BD 108.3 . . ?
H4AA C4 H4AB 108.3 . . ?
C3A C4 C5 109.3(5) . . ?
C3A C4 H4AA 109.8 . . ?
C3A C4 H4AB 109.8 . . ?
C16 C20 H20 108.0 . . ?
C16 C20 C21 110.9(5) . . ?
C22 C20 C16 111.2(5) . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.6(5) . . ?
C21 C20 H20 108.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C013 H013 107.3 . . ?
C25 C013 C26 109.0(5) . . ?
C25 C013 H013 107.3 . . ?
C30 C013 C26 112.1(5) . . ?
C30 C013 C25 113.5(5) . . ?
C30 C013 H013 107.3 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 B1B H1BA 110.3 . . ?
C1 B1B H1BB 110.3 . . ?
H1BA B1B H1BB 108.6 . . ?
Cl1B B1B C1 107.0(8) . . ?
Cl1B B1B H1BA 110.3 . . ?
Cl1B B1B H1BB 110.3 . . ?
C2 C7B H7B 103.1 . . ?
C6 C7B C2 110.8(5) . . ?
C6 C7B H7B 103.1 . . ?
C9B C7B C2 121.4(8) . . ?
C9B C7B C6 112.9(8) . . ?
C9B C7B H7B 103.0 . . ?
C013 C30 H30A 109.5 . . ?
C013 C30 H30B 109.5 . . ?
C013 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3A C9A H9AA 109.5 . . ?
C3A C9A H9AB 109.5 . . ?
C3A C9A H9AC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Cl1A B1A H1AA 109.6 . . ?
Cl1A B1A H1AB 109.6 . . ?
C1 B1A Cl1A 110.2(4) . . ?
C1 B1A H1AA 109.6 . . ?
C1 B1A H1AB 109.6 . . ?
H1AA B1A H1AB 108.1 . . ?
C2 C7A H7AA 109.5 . . ?
C2 C7A H7AB 109.5 . . ?
C6 C7A C2 110.8(5) . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
C2 C3A H3A 105.2 . . ?
C4 C3A C2 110.5(4) . . ?
C4 C3A H3A 105.2 . . ?
C9A C3A C2 113.5(6) . . ?
C9A C3A C4 116.1(7) . . ?
C9A C3A H3A 105.2 . . ?

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
Cl2A B2A C24 N2 -117.2(5) . . . . ?
Cl2A B2A C24 C25 61.4(7) . . . . ?
B2A C24 C25 C29 -119.8(6) . . . . ?
B2A C24 C25 C013 123.3(6) . . . . ?
B2A C24 C25 C31 0.0(8) . . . . ?
Cl2B B2B C24 N2 130.6(6) . . . . ?
Cl2B B2B C24 C25 -50.8(9) . . . . ?
B2B C24 C25 C29 -119.8(6) . . . . ?
B2B C24 C25 C013 123.3(6) . . . . ?
B2B C24 C25 C31 0.0(8) . . . . ?
N1 C11 C47 C17 1.3(7) . . . . ?
N1 C11 C47 C13 -179.5(4) . . . . ?
N1 C11 C16 C15 178.7(5) . . . . ?
N1 C11 C16 C20 -4.8(8) . . . . ?
N1 C1 C2 C3B 57.4(5) . . . . ?
N1 C1 C2 C8 -179.7(4) . . . . ?
N1 C1 C2 C7B -57.0(6) . . . . ?
N1 C1 C2 C7A -57.0(6) . . . . ?
N1 C1 C2 C3A 57.4(5) . . . . ?
N1 C1 B1B Cl1B 111.7(9) . . . . ?
N1 C1 B1A Cl1A -119.3(4) . . . . ?
N1 C5 C4 C3B 51.6(6) . . . . ?
N1 C5 C4 C3A 51.6(6) . . . . ?
N2 C33 C44 C37 -178.9(4) . . . . ?
N2 C33 C44 C41 2.1(6) . . . . ?
N2 C33 C34 C35 177.3(4) . . . . ?
N2 C33 C34 C38 -4.1(7) . . . . ?
N2 C24 C25 C29 58.9(6) . . . . ?
N2 C24 C25 C013 -58.0(6) . . . . ?
N2 C24 C25 C31 178.7(5) . . . . ?
N2 C27 C28 C29 53.3(6) . . . . ?
N2 C27 C26 C013 -51.4(5) . . . . ?
C33 N2 C24 B2A -0.2(8) . . . . ?
C33 N2 C24 B2B -0.2(8) . . . . ?
C33 N2 C24 C25 -178.9(4) . . . . ?
C33 N2 C27 C32 -1.6(6) . . . . ?
C33 N2 C27 C28 121.3(5) . . . . ?
C33 N2 C27 C26 -124.1(5) . . . . ?
C33 C44 C37 C36 0.5(7) . . . . ?
C33 C44 C41 C43 -125.9(5) . . . . ?
C33 C44 C41 C42 110.2(5) . . . . ?
C33 C34 C35 C36 2.9(7) . . . . ?
C33 C34 C38 C39 -120.6(5) . . . . ?
C33 C34 C38 C40 116.7(5) . . . . ?
C11 N1 C1 C2 -178.1(4) . . . . ?
C11 N1 C1 B1B 4.9(7) . . . . ?
C11 N1 C1 B1A 4.9(7) . . . . ?
C11 N1 C5 C6 -123.8(5) . . . . ?
C11 N1 C5 C4 120.9(5) . . . . ?
C11 N1 C5 C10 -1.8(7) . . . . ?
C11 C47 C17 C18 116.5(5) . . . . ?
C11 C47 C17 C19 -120.1(5) . . . . ?
C11 C47 C13 C14 0.3(7) . . . . ?
C11 C16 C15 C14 1.2(9) . . . . ?
C11 C16 C20 C22 -120.3(6) . . . . ?
C11 C16 C20 C21 116.2(6) . . . . ?
C1 N1 C11 C47 -90.3(6) . . . . ?
C1 N1 C11 C16 89.6(6) . . . . ?
C1 N1 C5 C6 57.0(5) . . . . ?
C1 N1 C5 C4 -58.3(6) . . . . ?
C1 N1 C5 C10 179.0(4) . . . . ?
C1 C2 C3B C4 -57.5(6) . . . . ?
C1 C2 C7B C6 52.2(7) . . . . ?
C1 C2 C7B C9B -83.8(9) . . . . ?
C1 C2 C7A C6 52.2(7) . . . . ?
C1 C2 C3A C4 -57.5(6) . . . . ?
C1 C2 C3A C9A 75.0(7) . . . . ?
C44 C33 C34 C35 -2.4(7) . . . . ?
C44 C33 C34 C38 176.1(4) . . . . ?
C44 C37 C36 C35 0.0(7) . . . . ?
C34 C33 C44 C37 0.8(7) . . . . ?
C34 C33 C44 C41 -178.2(4) . . . . ?
C34 C35 C36 C37 -1.7(7) . . . . ?
C35 C34 C38 C39 57.9(6) . . . . ?
C35 C34 C38 C40 -64.7(6) . . . . ?
C47 C11 C16 C15 -1.3(8) . . . . ?
C47 C11 C16 C20 175.1(5) . . . . ?
C47 C13 C14 C15 -0.4(8) . . . . ?
C37 C44 C41 C43 55.1(6) . . . . ?
C37 C44 C41 C42 -68.8(6) . . . . ?
C24 N2 C33 C44 -92.7(5) . . . . ?
C24 N2 C33 C34 87.5(6) . . . . ?
C24 N2 C27 C32 -179.7(4) . . . . ?
C24 N2 C27 C28 -56.8(6) . . . . ?
C24 N2 C27 C26 57.8(6) . . . . ?
C24 C25 C29 C28 -56.2(6) . . . . ?
C24 C25 C013 C26 57.7(6) . . . . ?
C24 C25 C013 C30 -68.1(6) . . . . ?
C27 N2 C33 C44 89.4(5) . . . . ?
C27 N2 C33 C34 -90.4(5) . . . . ?
C27 N2 C24 B2A 177.8(5) . . . . ?
C27 N2 C24 B2B 177.8(5) . . . . ?
C27 N2 C24 C25 -1.0(6) . . . . ?
C27 C28 C29 C25 0.0(6) . . . . ?
C27 C26 C013 C25 -2.6(6) . . . . ?
C27 C26 C013 C30 123.9(5) . . . . ?
C17 C47 C13 C14 179.6(5) . . . . ?
C38 C34 C35 C36 -175.7(5) . . . . ?
C13 C47 C17 C18 -62.7(6) . . . . ?
C13 C47 C17 C19 60.7(6) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C41 C44 C37 C36 179.5(4) . . . . ?
C32 C27 C28 C29 176.1(4) . . . . ?
C32 C27 C26 C013 -174.4(4) . . . . ?
C16 C11 C47 C17 -178.6(5) . . . . ?
C16 C11 C47 C13 0.6(7) . . . . ?
C2 C1 B1B Cl1B -65.0(9) . . . . ?
C2 C1 B1A Cl1A 64.0(6) . . . . ?
C2 C3B C4 C5 3.0(6) . . . . ?
C28 C27 C26 C013 62.2(5) . . . . ?
C3B C2 C7B C6 -61.7(7) . . . . ?
C3B C2 C7B C9B 162.3(8) . . . . ?
C26 C27 C28 C29 -61.1(5) . . . . ?
C15 C16 C20 C22 56.1(7) . . . . ?
C15 C16 C20 C21 -67.3(7) . . . . ?
C6 C5 C4 C3B -62.0(6) . . . . ?
C6 C5 C4 C3A -62.0(6) . . . . ?
C5 N1 C11 C47 90.5(6) . . . . ?
C5 N1 C11 C16 -89.6(6) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C5 N1 C1 B1B -175.9(4) . . . . ?
C5 N1 C1 B1A -175.9(4) . . . . ?
C5 C6 C7B C2 3.8(8) . . . . ?
C5 C6 C7B C9B 143.7(8) . . . . ?
C5 C6 C7A C2 3.8(8) . . . . ?
C5 C4 C3A C2 3.0(6) . . . . ?
C5 C4 C3A C9A -128.2(7) . . . . ?
C29 C25 C013 C26 -58.3(6) . . . . ?
C29 C25 C013 C30 176.0(5) . . . . ?
C20 C16 C15 C14 -175.4(5) . . . . ?
C013 C25 C29 C28 60.0(6) . . . . ?
C8 C2 C3B C4 177.6(5) . . . . ?
C8 C2 C7B C6 177.4(6) . . . . ?
C8 C2 C7B C9B 41.4(10) . . . . ?
C8 C2 C7A C6 177.4(6) . . . . ?
C8 C2 C3A C4 177.6(5) . . . . ?
C8 C2 C3A C9A -49.9(8) . . . . ?
C10 C5 C4 C3B 175.4(5) . . . . ?
C10 C5 C4 C3A 175.4(5) . . . . ?
C31 C25 C29 C28 -179.9(5) . . . . ?
C31 C25 C013 C26 -176.7(5) . . . . ?
C31 C25 C013 C30 57.5(6) . . . . ?
B1B C1 C2 C8 -2.8(7) . . . . ?
C7B C2 C3B C4 57.4(6) . . . . ?
C7B C6 C5 N1 -55.8(6) . . . . ?
C7B C6 C5 C4 58.2(6) . . . . ?
C7B C6 C5 C10 -179.1(5) . . . . ?
B1A C1 C2 C8 -2.8(7) . . . . ?
C7A C2 C3A C4 57.4(6) . . . . ?
C7A C2 C3A C9A -170.1(6) . . . . ?
C7A C6 C5 N1 -55.8(6) . . . . ?
C7A C6 C5 C4 58.2(6) . . . . ?
C7A C6 C5 C10 -179.1(5) . . . . ?
C3A C2 C7A C6 -61.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
