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

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

data_mo_gk_bhno2_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2176142'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H41 B Br1.50 N2)'
_chemical_formula_sum            'C56 H82 B2 Br3 N4'
_chemical_formula_weight         1072.60
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.529(5)
_cell_length_b                   19.135(10)
_cell_length_c                   13.705(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.104(14)
_cell_angle_gamma                90
_cell_volume                     2726(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.33
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1030 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.7554. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            98762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.317
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8027
_reflns_number_total             9669
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.462
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.072
_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)+(0.0745P)²+7.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br2(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C15(H15), C22(H22), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.51449(3) 0.70440(2) 0.35277(2) 0.02368(9) Uani 1 1 d . . . . .
Br2 Br 0.31751(4) 0.67918(2) 0.52703(3) 0.00897(9) Uani 0.5 1 d . . P . .
N1 N 0.6470(2) 0.67171(11) 0.65822(17) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.5893(2) 0.78306(11) 0.60141(17) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.4969(3) 0.52111(18) 0.8114(2) 0.0275(6) Uani 1 1 d . . . . .
H1A H 0.518840 0.471320 0.811890 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.413490 0.527108 0.833459 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.563141 0.546438 0.856081 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.4896(3) 0.55005(14) 0.7061(2) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.466770 0.600748 0.706704 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6193(3) 0.54279(13) 0.6695(2) 0.0167(4) Uani 1 1 d . . . . .
C4 C 0.6890(3) 0.60042(13) 0.6410(2) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.5863(3) 0.71350(13) 0.58554(19) 0.0147(4) Uani 1 1 d . . . . .
C6 C 0.5314(2) 0.83461(12) 0.52867(19) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.4092(3) 0.86300(13) 0.5372(2) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.3350(3) 0.84469(18) 0.6213(3) 0.0281(6) Uani 1 1 d . . . . .
H8 H 0.369986 0.799942 0.652264 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1902(4) 0.8353(3) 0.5850(5) 0.0624(17) Uani 1 1 d . . . . .
H9A H 0.153177 0.879789 0.558926 0.094 Uiso 1 1 calc GR . . . .
H9B H 0.147891 0.820285 0.640240 0.094 Uiso 1 1 calc GR . . . .
H9C H 0.177249 0.799851 0.532788 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.3529(5) 0.9024(2) 0.7008(3) 0.0481(12) Uani 1 1 d . . . . .
H10A H 0.444711 0.908401 0.725595 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.308035 0.889019 0.755389 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.317192 0.946389 0.671821 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.3595(3) 0.91461(14) 0.4688(2) 0.0201(5) Uani 1 1 d . . . . .
H11 H 0.276929 0.933668 0.471956 0.024 Uiso 1 1 calc R . . . .
C12 C 0.4282(3) 0.93863(15) 0.3965(2) 0.0209(5) Uani 1 1 d . . . . .
H12 H 0.391827 0.972919 0.350199 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5512(3) 0.91195(14) 0.3923(2) 0.0189(5) Uani 1 1 d . . . . .
H13 H 0.598503 0.929209 0.343858 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6056(3) 0.86014(13) 0.4585(2) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.7450(3) 0.83835(16) 0.4594(2) 0.0213(5) Uani 1 1 d . . . . .
H15 H 0.759395 0.793177 0.496167 0.026 Uiso 1 1 calc R . . . .
C16 C 0.8327(3) 0.8945(2) 0.5175(3) 0.0326(7) Uani 1 1 d . . . . .
H16A H 0.819332 0.939516 0.483242 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.922964 0.880525 0.521752 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.811270 0.899032 0.584258 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.7828(3) 0.82786(17) 0.3561(3) 0.0256(6) Uani 1 1 d . . . . .
H17A H 0.731761 0.789704 0.321992 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.874381 0.816205 0.363026 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.766111 0.871001 0.317672 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.6709(3) 0.47574(14) 0.6618(2) 0.0206(5) Uani 1 1 d . . . . .
H18 H 0.625178 0.436128 0.679482 0.025 Uiso 1 1 calc R . . . .
C19 C 0.7884(3) 0.46629(15) 0.6284(2) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.822274 0.420570 0.624165 0.028 Uiso 1 1 calc R . . . .
C20 C 0.8561(3) 0.52399(15) 0.6014(2) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.935597 0.517051 0.578324 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8085(3) 0.59219(14) 0.6077(2) 0.0186(5) Uani 1 1 d . . . . .
C22 C 0.8875(3) 0.65362(15) 0.5776(2) 0.0216(5) Uani 1 1 d . . . . .
H22 H 0.843346 0.697759 0.592380 0.026 Uiso 1 1 calc R . . . .
C23 C 0.8910(4) 0.6520(2) 0.4661(3) 0.0320(7) Uani 1 1 d . . . . .
H23A H 0.940747 0.691963 0.448133 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.803082 0.654557 0.429931 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.931476 0.608496 0.449171 0.048 Uiso 1 1 calc GR . . . .
C24 C 1.0230(3) 0.6547(2) 0.6374(3) 0.0350(8) Uani 1 1 d . . . . .
H24A H 1.017388 0.656237 0.708042 0.053 Uiso 1 1 calc GR . . . .
H24B H 1.068998 0.696100 0.619421 0.053 Uiso 1 1 calc GR . . . .
H24C H 1.069343 0.612504 0.622958 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.3822(3) 0.51110(18) 0.6371(3) 0.0291(6) Uani 1 1 d . . . . .
H25A H 0.399089 0.460728 0.640739 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.380506 0.527158 0.568953 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.298995 0.520745 0.657696 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.6953(3) 0.69553(15) 0.7608(2) 0.0213(5) Uani 1 1 d . . . . .
H26A H 0.790460 0.697783 0.770896 0.026 Uiso 1 1 calc R . . . .
H26B H 0.669968 0.661329 0.808386 0.026 Uiso 1 1 calc R . . . .
C27 C 0.6418(3) 0.76690(15) 0.7803(2) 0.0243(6) Uani 1 1 d . . . . .
H27A H 0.687791 0.786503 0.842947 0.029 Uiso 1 1 calc R . . . .
H27B H 0.549154 0.763454 0.785151 0.029 Uiso 1 1 calc R . . . .
C28 C 0.6617(3) 0.81313(14) 0.6932(2) 0.0209(5) Uani 1 1 d . . . . .
H28A H 0.630756 0.861074 0.703151 0.025 Uiso 1 1 calc R . . . .
H28B H 0.754360 0.815619 0.688237 0.025 Uiso 1 1 calc R . . . .
B1 B 0.4970(3) 0.67384(17) 0.4932(2) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.522066 0.623415 0.498368 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 2.048(3) . ?
Br2 B1 2.018(3) . ?
N1 C4 1.464(3) . ?
N1 C5 1.356(3) . ?
N1 C26 1.489(4) . ?
N2 C5 1.348(3) . ?
N2 C6 1.465(3) . ?
N2 C28 1.481(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.536(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.533(4) . ?
C2 C25 1.547(4) . ?
C3 C4 1.414(4) . ?
C3 C18 1.404(4) . ?
C4 C21 1.413(4) . ?
C5 B1 1.639(4) . ?
C6 C7 1.419(4) . ?
C6 C14 1.418(4) . ?
C7 C8 1.531(4) . ?
C7 C11 1.404(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.537(6) . ?
C8 C10 1.541(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(4) . ?
C14 C15 1.524(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.553(5) . ?
C15 C17 1.543(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(4) . ?
C21 C22 1.534(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.534(5) . ?
C22 C24 1.529(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B1 H1 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
C4 N1 C26 111.8(2) . . ?
C5 N1 C4 123.4(2) . . ?
C5 N1 C26 124.3(2) . . ?
C5 N2 C6 123.9(2) . . ?
C5 N2 C28 121.1(2) . . ?
C6 N2 C28 114.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.6 . . ?
C1 C2 C25 108.9(3) . . ?
C3 C2 C1 111.1(2) . . ?
C3 C2 H2 108.6 . . ?
C3 C2 C25 111.0(2) . . ?
C25 C2 H2 108.6 . . ?
C4 C3 C2 123.2(2) . . ?
C18 C3 C2 118.9(2) . . ?
C18 C3 C4 117.9(2) . . ?
C3 C4 N1 119.9(2) . . ?
C21 C4 N1 117.6(2) . . ?
C21 C4 C3 122.0(2) . . ?
N1 C5 B1 116.1(2) . . ?
N2 C5 N1 117.9(2) . . ?
N2 C5 B1 125.3(2) . . ?
C7 C6 N2 119.1(2) . . ?
C14 C6 N2 118.6(2) . . ?
C14 C6 C7 121.9(2) . . ?
C6 C7 C8 123.5(2) . . ?
C11 C7 C6 117.4(2) . . ?
C11 C7 C8 118.9(2) . . ?
C7 C8 H8 108.5 . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 C10 110.4(3) . . ?
C9 C8 H8 108.5 . . ?
C9 C8 C10 108.4(4) . . ?
C10 C8 H8 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 119.1 . . ?
C12 C11 C7 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C6 C14 C15 122.2(2) . . ?
C13 C14 C6 118.0(2) . . ?
C13 C14 C15 119.5(2) . . ?
C14 C15 H15 108.0 . . ?
C14 C15 C16 108.0(2) . . ?
C14 C15 C17 114.6(3) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 110.0(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18 119.4 . . ?
C19 C18 C3 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C4 C21 C22 123.3(2) . . ?
C20 C21 C4 117.9(2) . . ?
C20 C21 C22 118.8(2) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 110.6(3) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 C21 111.5(3) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 111.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
N1 C26 C27 111.2(2) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
C26 C27 C28 106.4(2) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
N2 C28 C27 108.9(2) . . ?
N2 C28 H28A 109.9 . . ?
N2 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
Br1 B1 H1 106.2 . . ?
Br2 B1 Br1 115.36(16) . . ?
Br2 B1 H1 106.2 . . ?
C5 B1 Br1 117.86(19) . . ?
C5 B1 Br2 104.09(19) . . ?
C5 B1 H1 106.2 . . ?

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
N1 C4 C21 C20 173.2(3) . . . . ?
N1 C4 C21 C22 -7.4(4) . . . . ?
N1 C5 B1 Br1 -133.9(2) . . . . ?
N1 C5 B1 Br2 96.9(2) . . . . ?
N1 C26 C27 C28 -48.4(3) . . . . ?
N2 C5 B1 Br1 56.0(3) . . . . ?
N2 C5 B1 Br2 -73.2(3) . . . . ?
N2 C6 C7 C8 2.3(4) . . . . ?
N2 C6 C7 C11 177.1(2) . . . . ?
N2 C6 C14 C13 -177.0(2) . . . . ?
N2 C6 C14 C15 -2.9(4) . . . . ?
C1 C2 C3 C4 -120.2(3) . . . . ?
C1 C2 C3 C18 61.1(3) . . . . ?
C2 C3 C4 N1 8.3(4) . . . . ?
C2 C3 C4 C21 179.9(3) . . . . ?
C2 C3 C18 C19 179.7(3) . . . . ?
C3 C4 C21 C20 1.4(4) . . . . ?
C3 C4 C21 C22 -179.1(3) . . . . ?
C3 C18 C19 C20 -0.5(5) . . . . ?
C4 N1 C5 N2 -158.8(2) . . . . ?
C4 N1 C5 B1 30.3(4) . . . . ?
C4 N1 C26 C27 -175.1(2) . . . . ?
C4 C3 C18 C19 1.0(4) . . . . ?
C4 C21 C22 C23 -112.0(3) . . . . ?
C4 C21 C22 C24 123.3(3) . . . . ?
C5 N1 C4 C3 -104.7(3) . . . . ?
C5 N1 C4 C21 83.4(3) . . . . ?
C5 N1 C26 C27 13.1(4) . . . . ?
C5 N2 C6 C7 99.6(3) . . . . ?
C5 N2 C6 C14 -87.2(3) . . . . ?
C5 N2 C28 C27 -40.6(3) . . . . ?
C6 N2 C5 N1 178.1(2) . . . . ?
C6 N2 C5 B1 -12.0(4) . . . . ?
C6 N2 C28 C27 143.8(2) . . . . ?
C6 C7 C8 C9 -139.3(4) . . . . ?
C6 C7 C8 C10 99.5(4) . . . . ?
C6 C7 C11 C12 -1.5(4) . . . . ?
C6 C14 C15 C16 -95.2(3) . . . . ?
C6 C14 C15 C17 141.9(3) . . . . ?
C7 C6 C14 C13 -4.0(4) . . . . ?
C7 C6 C14 C15 170.0(3) . . . . ?
C7 C11 C12 C13 -1.3(4) . . . . ?
C8 C7 C11 C12 173.6(3) . . . . ?
C11 C7 C8 C9 45.9(4) . . . . ?
C11 C7 C8 C10 -75.3(4) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 C6 1.1(4) . . . . ?
C12 C13 C14 C15 -173.1(3) . . . . ?
C13 C14 C15 C16 78.8(3) . . . . ?
C13 C14 C15 C17 -44.2(4) . . . . ?
C14 C6 C7 C8 -170.7(3) . . . . ?
C14 C6 C7 C11 4.2(4) . . . . ?
C18 C3 C4 N1 -173.0(2) . . . . ?
C18 C3 C4 C21 -1.5(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C4 -0.9(4) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
C20 C21 C22 C23 67.4(4) . . . . ?
C20 C21 C22 C24 -57.2(4) . . . . ?
C25 C2 C3 C4 118.4(3) . . . . ?
C25 C2 C3 C18 -60.2(3) . . . . ?
C26 N1 C4 C3 83.4(3) . . . . ?
C26 N1 C4 C21 -88.5(3) . . . . ?
C26 N1 C5 N2 12.0(4) . . . . ?
C26 N1 C5 B1 -158.8(3) . . . . ?
C26 C27 C28 N2 61.3(3) . . . . ?
C28 N2 C5 N1 2.8(4) . . . . ?
C28 N2 C5 B1 172.7(2) . . . . ?
C28 N2 C6 C7 -84.8(3) . . . . ?
C28 N2 C6 C14 88.3(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_mo_gk_phsi_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2102135'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H55 B N2'
_chemical_formula_sum            'C36 H55 B N2'
_chemical_formula_weight         526.63
_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.1631(19)
_cell_length_b                   19.543(2)
_cell_length_c                   8.3341(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3121.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1698 before and 0.1139 after correction. The Ratio of minimum to maximum transmission is 0.5855. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39073
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2601
_reflns_number_total             3145
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+2.3941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C14(0.5) H14(0.5) C20(0.5) H20A(0.5) H20B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18B(0.5)
 H18A(0.5) H18B(0.5) C15(0.5) H15(0.5) C18(0.5) H18C(0.5) H18D(0.5) H1(0.5)
 Fixed Uiso: H1(0.03)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C14(H14), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B), C16(H16A,H16B), C19(H19A,
 H19B), C17(H17A,H17B), C18B(H18A,H18B), C18(H18C,H18D)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.66953(8) 0.30870(7) 0.65540(16) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.64752(12) 0.250000 0.5858(3) 0.0147(5) Uani 1 2 d S T P A .
C6 C 0.70303(9) 0.39611(9) 0.4592(2) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.65934(9) 0.37587(9) 0.5853(2) 0.0172(4) Uani 1 1 d . . . . .
C22 C 0.76161(14) 0.250000 0.8056(3) 0.0238(6) Uani 1 2 d S T P . .
H22A H 0.788777 0.250000 0.906690 0.029 Uiso 1 2 calc R U P . .
H22B H 0.794590 0.250001 0.714213 0.029 Uiso 1 2 calc R U P . .
C7 C 0.75980(10) 0.35038(10) 0.3935(2) 0.0265(5) Uani 1 1 d . . . . .
H7 H 0.749828 0.302641 0.430044 0.032 Uiso 1 1 calc R U . . .
C2 C 0.61286(10) 0.42113(9) 0.6583(2) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.69585(11) 0.46236(10) 0.4005(2) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.724108 0.477016 0.313399 0.033 Uiso 1 1 calc R U . . .
C21 C 0.71505(10) 0.31149(10) 0.7982(2) 0.0233(4) Uani 1 1 d . . . . .
H21A H 0.685926 0.313492 0.896214 0.028 Uiso 1 1 calc R U . . .
H21B H 0.743913 0.353467 0.794212 0.028 Uiso 1 1 calc R U . . .
C3 C 0.60794(11) 0.48709(10) 0.5952(3) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.576186 0.518773 0.641524 0.036 Uiso 1 1 calc R U . . .
C10 C 0.57040(10) 0.40247(10) 0.8053(2) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.573993 0.351864 0.821079 0.031 Uiso 1 1 calc R U . . .
C4 C 0.64839(11) 0.50696(10) 0.4669(3) 0.0328(5) Uani 1 1 d . . . . .
H4 H 0.643506 0.551726 0.423874 0.039 Uiso 1 1 calc R U . . .
C12 C 0.49347(12) 0.42051(12) 0.7895(3) 0.0378(6) Uani 1 1 d . . . . .
H12A H 0.488388 0.470227 0.779563 0.057 Uiso 1 1 calc R U . . .
H12B H 0.468291 0.404639 0.884834 0.057 Uiso 1 1 calc R U . . .
H12C H 0.474177 0.398284 0.693869 0.057 Uiso 1 1 calc R U . . .
C9 C 0.83055(12) 0.37113(14) 0.4619(3) 0.0463(6) Uani 1 1 d . . . . .
H9A H 0.843520 0.416316 0.420525 0.069 Uiso 1 1 calc R U . . .
H9B H 0.865849 0.337510 0.429837 0.069 Uiso 1 1 calc R U . . .
H9C H 0.827741 0.372883 0.579217 0.069 Uiso 1 1 calc R U . . .
C11 C 0.60063(13) 0.43733(11) 0.9546(3) 0.0376(6) Uani 1 1 d . . . . .
H11A H 0.650935 0.428616 0.960212 0.056 Uiso 1 1 calc R U . . .
H11B H 0.577959 0.418939 1.050773 0.056 Uiso 1 1 calc R U . . .
H11C H 0.592338 0.486739 0.948299 0.056 Uiso 1 1 calc R U . . .
C8 C 0.76295(13) 0.34967(15) 0.2113(3) 0.0460(7) Uani 1 1 d . . . . .
H8A H 0.717737 0.335134 0.168209 0.069 Uiso 1 1 calc R U . . .
H8B H 0.799265 0.317716 0.176051 0.069 Uiso 1 1 calc R U . . .
H8C H 0.773899 0.395715 0.172059 0.069 Uiso 1 1 calc R U . . .
B1 B 0.59903(15) 0.250000 0.4231(3) 0.0250(7) Uani 1 2 d S T P . .
C14 C 0.57355(19) 0.19602(19) 0.3040(4) 0.0199(8) Uani 0.5 1 d . . P A -1
H14 H 0.613248 0.164262 0.281214 0.024 Uiso 0.5 1 calc R U P A -1
C20 C 0.47349(17) 0.2524(10) 0.5436(4) 0.0295(12) Uani 0.5 1 d . . P A -1
H20A H 0.431838 0.279876 0.571646 0.035 Uiso 0.5 1 calc R U P A -1
H20B H 0.493471 0.234345 0.644608 0.035 Uiso 0.5 1 calc R U P A -1
C16 C 0.5007(4) 0.3324(3) 0.3096(7) 0.0262(13) Uani 0.5 1 d . . P A -1
H16A H 0.532076 0.371146 0.284395 0.031 Uiso 0.5 1 calc R U P A -1
H16B H 0.453725 0.351642 0.330168 0.031 Uiso 0.5 1 calc R U P A -1
C19 C 0.4507(2) 0.1918(2) 0.4376(5) 0.0300(9) Uani 0.5 1 d . . P A -1
H19A H 0.422502 0.159903 0.503239 0.036 Uiso 0.5 1 calc R U P A -1
H19B H 0.420491 0.209268 0.350339 0.036 Uiso 0.5 1 calc R U P A -1
C17 C 0.4962(2) 0.2861(2) 0.1608(4) 0.0254(8) Uani 0.5 1 d . . P A -1
H17A H 0.450844 0.261886 0.162672 0.030 Uiso 0.5 1 calc R U P A -1
H17B H 0.496875 0.315405 0.063868 0.030 Uiso 0.5 1 calc R U P A -1
C18B C 0.5545(2) 0.23301(17) 0.1461(4) 0.0232(11) Uani 0.5 1 d . . P A -1
H18A H 0.596750 0.256005 0.104307 0.028 Uiso 0.5 1 calc R U P A -1
H18B H 0.540167 0.198262 0.066115 0.028 Uiso 0.5 1 calc R U P A -1
C15 C 0.52657(18) 0.29844(19) 0.4645(4) 0.0195(7) Uani 0.5 1 d . . P A -1
H15 H 0.539984 0.335142 0.542189 0.023 Uiso 0.5 1 calc R U P A -1
C18 C 0.5113(4) 0.1527(4) 0.3640(8) 0.0298(14) Uani 0.5 1 d . . P A -1
H18C H 0.493297 0.125734 0.272457 0.036 Uiso 0.5 1 calc R U P A -1
H18D H 0.528968 0.119894 0.444846 0.036 Uiso 0.5 1 calc R U P A -1
H1 H 0.633(2) 0.293(2) 0.349(5) 0.030 Uiso 0.5 1 d . U P B -1


_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 C13 1.3530(19) . ?
N1 C1 1.450(2) . ?
N1 C21 1.477(2) . ?
C13 B1 1.644(4) . ?
C6 C1 1.401(2) . ?
C6 C7 1.511(3) . ?
C6 C5 1.391(3) . ?
C1 C2 1.395(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.498(2) . ?
C22 C21 1.498(2) 7_565 ?
C7 H7 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.520(3) . ?
C2 C3 1.396(3) . ?
C2 C10 1.515(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C10 H10 1.0000 . ?
C10 C12 1.522(3) . ?
C10 C11 1.532(3) . ?
C4 H4 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B1 C14 1.529(4) . ?
B1 C15 1.715(4) . ?
B1 H1 1.23(4) . ?
C14 H14 1.0000 . ?
C14 C18B 1.546(5) . ?
C14 C18 1.545(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.540(15) . ?
C20 C15 1.509(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.537(7) . ?
C16 C15 1.534(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.521(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18B 1.529(5) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C15 H15 1.0000 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C1 123.56(14) . . ?
C13 N1 C21 124.13(15) . . ?
C1 N1 C21 111.78(13) . . ?
N1 C13 N1 116.0(2) . 7_565 ?
N1 C13 B1 122.00(10) . . ?
N1 C13 B1 122.00(10) 7_565 . ?
C1 C6 C7 122.39(16) . . ?
C5 C6 C1 117.87(17) . . ?
C5 C6 C7 119.63(17) . . ?
C6 C1 N1 118.51(15) . . ?
C2 C1 N1 118.95(15) . . ?
C2 C1 C6 122.01(16) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.4 7_565 . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 7_565 . ?
C21 C22 H22B 110.4 . . ?
C21 C22 C21 106.7(2) . 7_565 ?
C6 C7 H7 107.7 . . ?
C6 C7 C9 110.31(17) . . ?
C6 C7 C8 113.36(18) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 109.90(18) . . ?
C1 C2 C3 117.67(17) . . ?
C1 C2 C10 122.90(17) . . ?
C3 C2 C10 119.39(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.92(18) . . ?
C4 C5 H5 119.5 . . ?
N1 C21 C22 110.83(16) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.01(19) . . ?
C4 C3 H3 119.5 . . ?
C2 C10 H10 107.9 . . ?
C2 C10 C12 113.22(17) . . ?
C2 C10 C11 110.27(16) . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 109.49(17) . . ?
C11 C10 H10 107.9 . . ?
C5 C4 C3 120.38(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C13 B1 C15 106.98(19) . . ?
C13 B1 H1 96(2) . . ?
C14 B1 C13 135.75(16) . . ?
C14 B1 C15 104.6(2) . . ?
C14 B1 H1 109(2) . . ?
C15 B1 H1 99(2) . . ?
B1 C14 H14 108.0 . . ?
B1 C14 C18B 107.8(3) . . ?
B1 C14 C18 114.5(4) . . ?
C18B C14 H14 108.0 . . ?
C18 C14 H14 108.0 . . ?
C18 C14 C18B 110.4(3) . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C15 C20 H20A 108.9 . . ?
C15 C20 H20B 108.9 . . ?
C15 C20 C19 113.5(3) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C15 C16 C17 116.3(5) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 C20 113.6(4) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18B C17 C16 115.0(4) . . ?
C18B C17 H17A 108.5 . . ?
C18B C17 H17B 108.5 . . ?
C14 C18B H18A 108.5 . . ?
C14 C18B H18B 108.5 . . ?
C17 C18B C14 115.0(3) . . ?
C17 C18B H18A 108.5 . . ?
C17 C18B H18B 108.5 . . ?
H18A C18B H18B 107.5 . . ?
B1 C15 H15 108.5 . . ?
C20 C15 B1 107.7(6) . . ?
C20 C15 C16 114.0(4) . . ?
C20 C15 H15 108.5 . . ?
C16 C15 B1 109.4(3) . . ?
C16 C15 H15 108.5 . . ?
C14 C18 H18C 108.2 . . ?
C14 C18 H18D 108.2 . . ?
C19 C18 C14 116.4(5) . . ?
C19 C18 H18C 108.2 . . ?
C19 C18 H18D 108.2 . . ?
H18C C18 H18D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 B1 C14 170.5(3) . . . . ?
N1 C13 B1 C14 -7.6(5) 7_565 . . . ?
N1 C13 B1 C15 126.2(2) 7_565 . . . ?
N1 C13 B1 C15 -55.8(3) . . . . ?
N1 C1 C2 C3 175.39(16) . . . . ?
N1 C1 C2 C10 -2.1(3) . . . . ?
C13 N1 C1 C6 -77.4(2) . . . . ?
C13 N1 C1 C2 110.7(2) . . . . ?
C13 N1 C21 C22 29.1(3) . . . . ?
C13 B1 C14 C18B -158.3(3) . . . . ?
C13 B1 C14 C18 78.4(5) . . . . ?
C13 B1 C15 C20 -85.7(3) . . . . ?
C13 B1 C15 C16 149.9(3) . . . . ?
C6 C1 C2 C3 3.8(3) . . . . ?
C6 C1 C2 C10 -173.69(17) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C1 N1 C13 N1 171.16(12) . . . 7_565 ?
C1 N1 C13 B1 -7.0(3) . . . . ?
C1 N1 C21 C22 -142.78(17) . . . . ?
C1 C6 C7 C9 -100.2(2) . . . . ?
C1 C6 C7 C8 136.1(2) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C10 C12 -131.72(19) . . . . ?
C1 C2 C10 C11 105.2(2) . . . . ?
C7 C6 C1 N1 0.4(2) . . . . ?
C7 C6 C1 C2 172.04(17) . . . . ?
C7 C6 C5 C4 -174.75(18) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C5 C6 C1 N1 -175.67(15) . . . . ?
C5 C6 C1 C2 -4.0(3) . . . . ?
C5 C6 C7 C9 75.8(2) . . . . ?
C5 C6 C7 C8 -47.9(2) . . . . ?
C21 N1 C13 N1 0.3(3) . . . 7_565 ?
C21 N1 C13 B1 -177.86(18) . . . . ?
C21 N1 C1 C6 94.50(18) . . . . ?
C21 N1 C1 C2 -77.38(19) . . . . ?
C21 C22 C21 N1 -54.7(3) 7_565 . . . ?
C3 C2 C10 C12 50.8(2) . . . . ?
C3 C2 C10 C11 -72.2(2) . . . . ?
C10 C2 C3 C4 176.62(19) . . . . ?
B1 C14 C18B C17 -61.2(4) . . . . ?
B1 C14 C18 C19 47.6(5) . . . . ?
C14 B1 C15 C20 62.9(3) . . . . ?
C14 B1 C15 C16 -61.5(4) . . . . ?
C20 C19 C18 C14 -39.5(7) . . . . ?
C16 C17 C18B C14 42.7(5) . . . . ?
C19 C20 C15 B1 -60.4(7) . . . . ?
C19 C20 C15 C16 61.1(10) . . . . ?
C17 C16 C15 B1 45.9(6) . . . . ?
C17 C16 C15 C20 -74.7(8) . . . . ?
C18B C14 C18 C19 -74.2(5) . . . . ?
C15 B1 C14 C18B 67.3(3) . . . . ?
C15 B1 C14 C18 -56.0(4) . . . . ?
C15 C20 C19 C18 48.9(10) . . . . ?
C15 C16 C17 C18B -36.9(6) . . . . ?
C18 C14 C18B C17 64.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk_bh2br_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123564'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 B Br N2'
_chemical_formula_sum            'C28 H42 B Br N2'
_chemical_formula_weight         497.35
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3060(17)
_cell_length_b                   7.3776(6)
_cell_length_c                   20.0281(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.909(5)
_cell_angle_gamma                90
_cell_volume                     2729.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1637 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7059. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.286
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6580
_reflns_number_total             8813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.488
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         8813
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+1.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1076
_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. Restrained distances
 B1-H1E
 1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C11(H11), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.58014(2) 0.81590(3) 0.39221(2) 0.02388(7) Uani 1 1 d . . . . .
N1 N 0.44750(7) 0.52140(19) 0.28119(7) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.55912(7) 0.40302(19) 0.28480(7) 0.0120(3) Uani 1 1 d . . . . .
C1 C 0.43737(11) 0.7436(4) 0.47335(10) 0.0317(5) Uani 1 1 d . . . . .
H1A H 0.465245 0.843901 0.461991 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.467195 0.679173 0.514493 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.394004 0.791493 0.483187 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.41499(10) 0.6129(3) 0.41156(9) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.459561 0.550132 0.407671 0.024 Uiso 1 1 calc R . . . .
C3 C 0.38030(9) 0.7096(2) 0.34272(9) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.39772(9) 0.6691(2) 0.28079(9) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.51707(9) 0.5484(2) 0.28372(8) 0.0117(3) Uani 1 1 d . . . . .
C6 C 0.62742(9) 0.4150(2) 0.26799(9) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.69320(9) 0.4127(2) 0.32143(9) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.69816(9) 0.4101(3) 0.39855(9) 0.0180(3) Uani 1 1 d . . . . .
H8 H 0.648404 0.428023 0.403134 0.022 Uiso 1 1 calc R . . . .
C9 C 0.72712(11) 0.2273(3) 0.43194(11) 0.0270(4) Uani 1 1 d . . . . .
H9A H 0.694709 0.129850 0.408286 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.729437 0.228953 0.481475 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.775662 0.206510 0.427361 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.54441(12) 0.5831(3) 0.09549(11) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.548981 0.687938 0.126513 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.496427 0.583734 0.061161 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.581728 0.589366 0.071241 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.55396(10) 0.4082(3) 0.13859(9) 0.0225(4) Uani 1 1 d . . . . .
H11 H 0.513420 0.401572 0.160218 0.027 Uiso 1 1 calc R . . . .
C12 C 0.62454(10) 0.4116(2) 0.19735(9) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.68980(10) 0.4135(3) 0.18036(10) 0.0234(4) Uani 1 1 d . . . . .
H13 H 0.689102 0.413682 0.132741 0.028 Uiso 1 1 calc R . . . .
C14 C 0.75531(10) 0.4149(3) 0.23199(11) 0.0248(4) Uani 1 1 d . . . . .
H14 H 0.799308 0.417654 0.219778 0.030 Uiso 1 1 calc R . . . .
C15 C 0.75683(10) 0.4124(3) 0.30112(10) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.802275 0.410284 0.336052 0.026 Uiso 1 1 calc R . . . .
C16 C 0.74641(10) 0.5643(3) 0.43752(10) 0.0273(4) Uani 1 1 d . . . . .
H16A H 0.796330 0.544027 0.436719 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.744861 0.567552 0.485979 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.728904 0.679992 0.414777 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.41528(9) 0.3388(2) 0.27271(9) 0.0163(3) Uani 1 1 d . . . . .
H17A H 0.400959 0.303980 0.222822 0.020 Uiso 1 1 calc R . . . .
H17B H 0.371394 0.338346 0.288780 0.020 Uiso 1 1 calc R . . . .
C18 C 0.46977(9) 0.2047(2) 0.31487(9) 0.0152(3) Uani 1 1 d . . . . .
H18A H 0.449295 0.080692 0.308170 0.018 Uiso 1 1 calc R . . . .
H18B H 0.482244 0.235040 0.365118 0.018 Uiso 1 1 calc R . . . .
C19 C 0.53662(9) 0.2143(2) 0.29013(9) 0.0163(3) Uani 1 1 d . . . . .
H19A H 0.576587 0.147373 0.323177 0.020 Uiso 1 1 calc R . . . .
H19B H 0.526527 0.155151 0.243912 0.020 Uiso 1 1 calc R . . . .
C20 C 0.36409(11) 0.4686(3) 0.42647(10) 0.0299(5) Uani 1 1 d . . . . .
H20A H 0.387978 0.407819 0.470679 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.352317 0.379280 0.388622 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.319493 0.526689 0.429617 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.32798(9) 0.8431(3) 0.33976(10) 0.0198(4) Uani 1 1 d . . . . .
H21 H 0.315108 0.872501 0.380773 0.024 Uiso 1 1 calc R . . . .
C22 C 0.29462(9) 0.9329(3) 0.27806(10) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.259230 1.023237 0.276991 0.025 Uiso 1 1 calc R . . . .
C23 C 0.31292(9) 0.8911(3) 0.21797(9) 0.0195(4) Uani 1 1 d . . . . .
H23 H 0.289798 0.953905 0.176002 0.023 Uiso 1 1 calc R . . . .
C24 C 0.36442(9) 0.7590(3) 0.21746(9) 0.0150(3) Uani 1 1 d . . . . .
C25 C 0.38200(10) 0.7168(3) 0.14980(9) 0.0185(4) Uani 1 1 d . . . . .
H25 H 0.427230 0.642291 0.161740 0.022 Uiso 1 1 calc R . . . .
C26 C 0.32148(11) 0.6041(3) 0.10068(10) 0.0270(4) Uani 1 1 d . . . . .
H26A H 0.315542 0.490408 0.123699 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.334186 0.577337 0.057767 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.276063 0.672709 0.089189 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.39623(11) 0.8894(3) 0.11303(10) 0.0254(4) Uani 1 1 d . . . . .
H27A H 0.352042 0.962822 0.099028 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.410627 0.856253 0.071587 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.435099 0.959413 0.145016 0.038 Uiso 1 1 calc GR . . . .
B1 B 0.54956(11) 0.7501(3) 0.28625(10) 0.0156(4) Uani 1 1 d D . . . .
C29 C 0.54901(13) 0.2403(4) 0.09226(11) 0.0333(5) Uani 1 1 d . . . . .
H29A H 0.500901 0.234874 0.058249 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.557034 0.131071 0.121342 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.585945 0.247762 0.067593 0.050 Uiso 1 1 calc GR . . . .
H1D H 0.5081(12) 0.850(3) 0.2611(11) 0.022(6) Uiso 1 1 d . . . . .
H1E H 0.5907(14) 0.783(4) 0.2563(14) 0.061(9) Uiso 1 1 d 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
Br1A B1 2.0878(19) . ?
N1 C4 1.451(2) . ?
N1 C5 1.344(2) . ?
N1 C17 1.473(2) . ?
N2 C5 1.341(2) . ?
N2 C6 1.455(2) . ?
N2 C19 1.472(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.529(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.524(2) . ?
C2 C20 1.536(3) . ?
C3 C4 1.409(2) . ?
C3 C21 1.399(2) . ?
C4 C24 1.410(2) . ?
C5 B1 1.610(3) . ?
C6 C7 1.403(2) . ?
C6 C12 1.400(2) . ?
C7 C8 1.520(2) . ?
C7 C15 1.402(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.537(3) . ?
C8 C16 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.534(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.520(3) . ?
C11 C29 1.534(3) . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C24 C25 1.522(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.535(3) . ?
C25 C27 1.536(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 H1D 1.10(2) . ?
B1 H1E 1.151(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C4 N1 C17 115.43(13) . . ?
C5 N1 C4 122.81(14) . . ?
C5 N1 C17 121.58(14) . . ?
C5 N2 C6 122.19(14) . . ?
C5 N2 C19 124.57(13) . . ?
C6 N2 C19 112.37(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.9 . . ?
C1 C2 C20 109.02(17) . . ?
C3 C2 C1 112.54(18) . . ?
C3 C2 H2 107.9 . . ?
C3 C2 C20 111.28(15) . . ?
C20 C2 H2 107.9 . . ?
C4 C3 C2 122.87(15) . . ?
C21 C3 C2 119.33(16) . . ?
C21 C3 C4 117.79(16) . . ?
C3 C4 N1 118.81(14) . . ?
C3 C4 C24 121.96(15) . . ?
C24 C4 N1 119.08(15) . . ?
N1 C5 B1 120.92(15) . . ?
N2 C5 N1 118.42(15) . . ?
N2 C5 B1 120.66(14) . . ?
C7 C6 N2 120.19(14) . . ?
C12 C6 N2 117.41(14) . . ?
C12 C6 C7 122.14(15) . . ?
C6 C7 C8 123.44(15) . . ?
C15 C7 C6 116.99(16) . . ?
C15 C7 C8 119.57(16) . . ?
C7 C8 H8 108.3 . . ?
C7 C8 C9 111.15(16) . . ?
C7 C8 C16 110.95(15) . . ?
C9 C8 H8 108.3 . . ?
C16 C8 H8 108.3 . . ?
C16 C8 C9 109.86(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C29 111.27(16) . . ?
C12 C11 C10 110.84(17) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C29 111.48(16) . . ?
C29 C11 H11 107.7 . . ?
C6 C12 C11 123.10(15) . . ?
C13 C12 C6 118.18(16) . . ?
C13 C12 C11 118.71(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.80(17) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.98(16) . . ?
C15 C14 H14 120.0 . . ?
C7 C15 H15 119.1 . . ?
C14 C15 C7 121.86(17) . . ?
C14 C15 H15 119.1 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
N1 C17 C18 109.43(13) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
C17 C18 C19 107.94(14) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N2 C19 C18 111.47(14) . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 H21 119.4 . . ?
C22 C21 C3 121.15(17) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.92(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.68(16) . . ?
C24 C23 H23 119.2 . . ?
C4 C24 C25 122.92(16) . . ?
C23 C24 C4 117.50(16) . . ?
C23 C24 C25 119.58(15) . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 110.87(15) . . ?
C24 C25 C27 112.00(16) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.53(15) . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Br1A B1 H1D 105.3(11) . . ?
Br1A B1 H1E 116.6(15) . . ?
C5 B1 Br1A 103.85(11) . . ?
C5 B1 H1D 112.3(12) . . ?
C5 B1 H1E 119.9(16) . . ?
H1D B1 H1E 98.2(19) . . ?
C11 C29 H29A 109.5 . . ?
C11 C29 H29B 109.5 . . ?
C11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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 C4 C24 C23 175.36(15) . . . . ?
N1 C4 C24 C25 -4.2(2) . . . . ?
N1 C5 B1 Br1A 85.44(15) . . . . ?
N1 C17 C18 C19 -57.69(18) . . . . ?
N2 C5 B1 Br1A -93.88(15) . . . . ?
N2 C6 C7 C8 -4.0(3) . . . . ?
N2 C6 C7 C15 175.79(16) . . . . ?
N2 C6 C12 C11 4.0(3) . . . . ?
N2 C6 C12 C13 -176.72(16) . . . . ?
C1 C2 C3 C4 135.68(18) . . . . ?
C1 C2 C3 C21 -45.3(2) . . . . ?
C2 C3 C4 N1 3.9(2) . . . . ?
C2 C3 C4 C24 179.32(16) . . . . ?
C2 C3 C21 C22 -179.36(17) . . . . ?
C3 C4 C24 C23 0.0(3) . . . . ?
C3 C4 C24 C25 -179.61(16) . . . . ?
C3 C21 C22 C23 0.0(3) . . . . ?
C4 N1 C5 N2 179.14(14) . . . . ?
C4 N1 C5 B1 -0.2(2) . . . . ?
C4 N1 C17 C18 -145.79(14) . . . . ?
C4 C3 C21 C22 -0.3(3) . . . . ?
C4 C24 C25 C26 104.1(2) . . . . ?
C4 C24 C25 C27 -131.88(18) . . . . ?
C5 N1 C4 C3 -103.05(18) . . . . ?
C5 N1 C4 C24 81.41(19) . . . . ?
C5 N1 C17 C18 39.0(2) . . . . ?
C5 N2 C6 C7 102.89(19) . . . . ?
C5 N2 C6 C12 -82.9(2) . . . . ?
C5 N2 C19 C18 -16.4(2) . . . . ?
C6 N2 C5 N1 162.39(14) . . . . ?
C6 N2 C5 B1 -18.3(2) . . . . ?
C6 N2 C19 C18 174.12(14) . . . . ?
C6 C7 C8 C9 110.89(19) . . . . ?
C6 C7 C8 C16 -126.56(19) . . . . ?
C6 C7 C15 C14 0.3(3) . . . . ?
C6 C12 C13 C14 1.2(3) . . . . ?
C7 C6 C12 C11 178.08(17) . . . . ?
C7 C6 C12 C13 -2.6(3) . . . . ?
C8 C7 C15 C14 -179.91(18) . . . . ?
C10 C11 C12 C6 114.3(2) . . . . ?
C10 C11 C12 C13 -65.0(2) . . . . ?
C11 C12 C13 C14 -179.39(19) . . . . ?
C12 C6 C7 C8 -177.96(17) . . . . ?
C12 C6 C7 C15 1.8(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C7 -1.6(3) . . . . ?
C15 C7 C8 C9 -68.9(2) . . . . ?
C15 C7 C8 C16 53.7(2) . . . . ?
C17 N1 C4 C3 81.84(18) . . . . ?
C17 N1 C4 C24 -93.70(18) . . . . ?
C17 N1 C5 N2 -6.1(2) . . . . ?
C17 N1 C5 B1 174.61(14) . . . . ?
C17 C18 C19 N2 47.27(18) . . . . ?
C19 N2 C5 N1 -6.1(2) . . . . ?
C19 N2 C5 B1 173.25(15) . . . . ?
C19 N2 C6 C7 -87.35(19) . . . . ?
C19 N2 C6 C12 86.90(18) . . . . ?
C20 C2 C3 C4 -101.6(2) . . . . ?
C20 C2 C3 C21 77.4(2) . . . . ?
C21 C3 C4 N1 -175.13(15) . . . . ?
C21 C3 C4 C24 0.3(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C4 -0.2(3) . . . . ?
C22 C23 C24 C25 179.38(17) . . . . ?
C23 C24 C25 C26 -75.4(2) . . . . ?
C23 C24 C25 C27 48.5(2) . . . . ?
C29 C11 C12 C6 -121.1(2) . . . . ?
C29 C11 C12 C13 59.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT094_gk_bh2br_0m_a       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.70 Report
RESPONSE: Residual electron density was modeled with another Br atom (disorder), 
where first and second site occupancies were obtained at ~97% and 3%,
respectively. The second Br-B bond distance was observed to be 1.83 Angstrom,
which is very unusual. Presence of other atom in that position is chemically
very unlikely. Hence, we choose not to model that site, and left the
residual electron density unmodeled.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_gk_hbpin_re_01_a
_database_code_depnum_ccdc_archive 'CCDC 2102136'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H53 B N2 O2, 0.5(C6 H6)'
_chemical_formula_sum            'C37 H56 B N2 O2'
_chemical_formula_weight         571.65
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.764(2)
_cell_length_b                   17.218(3)
_cell_length_c                   20.843(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.176(8)
_cell_angle_gamma                90.00
_cell_volume                     3425.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2276
_cell_measurement_theta_min      2.3259
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7004
_reflns_number_total             9606
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0864P)²+0.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1601
_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:
 C5(H5), C8(H8), C14(H14), C32(H32), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C29(H29), C1(H1), C27(H27), C28(H28), C36(H36), C35(H35),
 C37(H37)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C16(H16A,
 H16B,H16C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33986(9) 0.14728(6) 0.18573(5) 0.0143(2) Uani 1 1 d . . .
O2 O 0.37105(9) 0.19371(6) 0.08669(5) 0.0148(2) Uani 1 1 d . . .
N2 N 0.06906(10) 0.24970(7) 0.15553(6) 0.0105(2) Uani 1 1 d . . .
N1 N 0.26353(10) 0.33290(7) 0.18850(6) 0.0109(2) Uani 1 1 d . . .
C5 C 0.20275(12) 0.27384(8) 0.13991(6) 0.0102(2) Uani 1 1 d . . .
H5 H 0.1829 0.2982 0.0964 0.012 Uiso 1 1 calc R . .
C13 C 0.47964(13) 0.31363(8) 0.26956(7) 0.0121(3) Uani 1 1 d . . .
C6 C 0.01221(12) 0.17378(8) 0.13846(7) 0.0111(3) Uani 1 1 d . . .
C2 C 0.63794(14) 0.38694(9) 0.18998(7) 0.0171(3) Uani 1 1 d . . .
H2 H 0.6912 0.4115 0.1638 0.021 Uiso 1 1 calc R . .
C4 C 0.41378(12) 0.34187(8) 0.20695(7) 0.0108(3) Uani 1 1 d . . .
C3 C 0.49304(13) 0.37808(8) 0.16627(7) 0.0133(3) Uani 1 1 d . . .
C7 C 0.00083(12) 0.12400(8) 0.19087(7) 0.0133(3) Uani 1 1 d . . .
C31 C -0.03544(13) 0.14954(8) 0.07286(7) 0.0139(3) Uani 1 1 d . . .
C17 C 0.62458(13) 0.32354(9) 0.29079(7) 0.0162(3) Uani 1 1 d . . .
H17 H 0.6689 0.3055 0.3320 0.019 Uiso 1 1 calc R . .
C20 C -0.03112(13) 0.31336(8) 0.15092(7) 0.0150(3) Uani 1 1 d . . .
H20A H -0.1160 0.2951 0.1632 0.018 Uiso 1 1 calc R . .
H20B H -0.0555 0.3321 0.1061 0.018 Uiso 1 1 calc R . .
C8 C 0.04380(14) 0.15061(9) 0.26174(7) 0.0174(3) Uani 1 1 d . . .
H8 H 0.0874 0.2019 0.2616 0.021 Uiso 1 1 calc R . .
C29 C -0.08997(14) 0.07415(9) 0.06121(8) 0.0178(3) Uani 1 1 d . . .
H29 H -0.1202 0.0571 0.0182 0.021 Uiso 1 1 calc R . .
C19 C 0.03322(13) 0.37914(9) 0.19646(8) 0.0174(3) Uani 1 1 d . . .
H19A H 0.0440 0.3626 0.2417 0.021 Uiso 1 1 calc R . .
H19B H -0.0290 0.4237 0.1897 0.021 Uiso 1 1 calc R . .
C1 C 0.70300(13) 0.36005(9) 0.25112(7) 0.0169(3) Uani 1 1 d . . .
H1 H 0.7991 0.3663 0.2658 0.020 Uiso 1 1 calc R . .
C27 C -0.05512(14) 0.04962(9) 0.17674(8) 0.0171(3) Uani 1 1 d . . .
H27 H -0.0626 0.0164 0.2110 0.021 Uiso 1 1 calc R . .
C14 C 0.42874(14) 0.41056(9) 0.09876(7) 0.0166(3) Uani 1 1 d . . .
H14 H 0.3284 0.3984 0.0895 0.020 Uiso 1 1 calc R . .
C28 C -0.09961(14) 0.02476(9) 0.11246(8) 0.0188(3) Uani 1 1 d . . .
H28 H -0.1358 -0.0250 0.1038 0.023 Uiso 1 1 calc R . .
C24 C 0.61496(14) 0.17438(9) 0.13579(8) 0.0204(3) Uani 1 1 d . . .
H24A H 0.6375 0.2102 0.1043 0.031 Uiso 1 1 calc R . .
H24B H 0.6888 0.1369 0.1472 0.031 Uiso 1 1 calc R . .
H24C H 0.6047 0.2022 0.1744 0.031 Uiso 1 1 calc R . .
C18 C 0.17580(13) 0.40236(8) 0.18349(7) 0.0155(3) Uani 1 1 d . . .
H18A H 0.1646 0.4248 0.1400 0.019 Uiso 1 1 calc R . .
H18B H 0.2194 0.4407 0.2154 0.019 Uiso 1 1 calc R . .
C25 C 0.30678(15) 0.02604(9) 0.12754(9) 0.0254(4) Uani 1 1 d . . .
H25A H 0.2593 0.0073 0.1604 0.038 Uiso 1 1 calc R . .
H25B H 0.3523 -0.0165 0.1107 0.038 Uiso 1 1 calc R . .
H25C H 0.2400 0.0494 0.0924 0.038 Uiso 1 1 calc R . .
C32 C -0.03572(13) 0.20320(9) 0.01477(7) 0.0155(3) Uani 1 1 d . . .
H32 H 0.0097 0.2519 0.0318 0.019 Uiso 1 1 calc R . .
C11 C 0.39389(14) 0.27674(9) 0.31478(7) 0.0165(3) Uani 1 1 d . . .
H11 H 0.3119 0.2521 0.2870 0.020 Uiso 1 1 calc R . .
C23 C 0.47780(13) 0.13280(9) 0.10627(7) 0.0158(3) Uani 1 1 d . . .
C21 C 0.41618(13) 0.08648(8) 0.15795(7) 0.0157(3) Uani 1 1 d . . .
B1 B 0.30680(14) 0.20310(9) 0.13857(8) 0.0118(3) Uani 1 1 d . . .
C15 C 0.44391(17) 0.49885(10) 0.09849(9) 0.0257(4) Uani 1 1 d . . .
H15A H 0.5413 0.5125 0.1105 0.038 Uiso 1 1 calc R . .
H15B H 0.3950 0.5212 0.1294 0.038 Uiso 1 1 calc R . .
H15C H 0.4050 0.5184 0.0554 0.038 Uiso 1 1 calc R . .
C26 C 0.52463(15) 0.05040(10) 0.21271(8) 0.0238(3) Uani 1 1 d . . .
H26A H 0.5816 0.0906 0.2367 0.036 Uiso 1 1 calc R . .
H26B H 0.5827 0.0155 0.1943 0.036 Uiso 1 1 calc R . .
H26C H 0.4782 0.0223 0.2417 0.036 Uiso 1 1 calc R . .
C34 C -0.18612(14) 0.22221(10) -0.02078(8) 0.0223(3) Uani 1 1 d . . .
H34A H -0.1841 0.2574 -0.0563 0.033 Uiso 1 1 calc R . .
H34B H -0.2353 0.2458 0.0095 0.033 Uiso 1 1 calc R . .
H34C H -0.2332 0.1753 -0.0378 0.033 Uiso 1 1 calc R . .
C9 C 0.15183(15) 0.09670(10) 0.30350(8) 0.0242(3) Uani 1 1 d . . .
H9A H 0.1791 0.1174 0.3471 0.036 Uiso 1 1 calc R . .
H9B H 0.2326 0.0928 0.2842 0.036 Uiso 1 1 calc R . .
H9C H 0.1115 0.0461 0.3053 0.036 Uiso 1 1 calc R . .
C12 C 0.47374(17) 0.21396(10) 0.35928(8) 0.0274(4) Uani 1 1 d . . .
H12A H 0.5107 0.1767 0.3331 0.041 Uiso 1 1 calc R . .
H12B H 0.4114 0.1884 0.3824 0.041 Uiso 1 1 calc R . .
H12C H 0.5493 0.2373 0.3902 0.041 Uiso 1 1 calc R . .
C16 C 0.49170(17) 0.37329(11) 0.04476(8) 0.0264(4) Uani 1 1 d . . .
H16A H 0.4468 0.3942 0.0029 0.040 Uiso 1 1 calc R . .
H16B H 0.4774 0.3181 0.0448 0.040 Uiso 1 1 calc R . .
H16C H 0.5903 0.3842 0.0528 0.040 Uiso 1 1 calc R . .
C33 C 0.04599(17) 0.16935(11) -0.03382(8) 0.0282(4) Uani 1 1 d . . .
H33A H 0.0016 0.1224 -0.0524 0.042 Uiso 1 1 calc R . .
H33B H 0.1403 0.1582 -0.0114 0.042 Uiso 1 1 calc R . .
H33C H 0.0474 0.2063 -0.0682 0.042 Uiso 1 1 calc R . .
C30 C -0.08464(17) 0.15995(13) 0.29273(9) 0.0333(4) Uani 1 1 d . . .
H30A H -0.1271 0.1101 0.2955 0.050 Uiso 1 1 calc R . .
H30B H -0.1511 0.1940 0.2661 0.050 Uiso 1 1 calc R . .
H30C H -0.0560 0.1815 0.3360 0.050 Uiso 1 1 calc R . .
C22 C 0.49132(16) 0.08728(11) 0.04570(8) 0.0267(4) Uani 1 1 d . . .
H22A H 0.4009 0.0682 0.0242 0.040 Uiso 1 1 calc R . .
H22B H 0.5539 0.0443 0.0583 0.040 Uiso 1 1 calc R . .
H22C H 0.5277 0.1205 0.0163 0.040 Uiso 1 1 calc R . .
C10 C 0.34076(19) 0.33943(11) 0.35524(9) 0.0325(4) Uani 1 1 d . . .
H10A H 0.4190 0.3645 0.3831 0.049 Uiso 1 1 calc R . .
H10B H 0.2824 0.3161 0.3817 0.049 Uiso 1 1 calc R . .
H10C H 0.2874 0.3771 0.3263 0.049 Uiso 1 1 calc R . .
C36 C 0.01653(19) 0.43150(11) -0.03213(9) 0.0328(4) Uani 1 1 d . . .
H36 H 0.0277 0.3855 -0.0538 0.039 Uiso 1 1 calc R . .
C35 C -0.10101(19) 0.44256(11) -0.00583(9) 0.0316(4) Uani 1 1 d . . .
H35 H -0.1689 0.4040 -0.0097 0.038 Uiso 1 1 calc R . .
C37 C 0.11673(19) 0.48879(11) -0.02615(9) 0.0326(4) Uani 1 1 d . . .
H37 H 0.1956 0.4812 -0.0438 0.039 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.4725(16) . ?
O1 B1 1.3639(18) . ?
O2 C23 1.4742(16) . ?
O2 B1 1.3693(18) . ?
N2 C5 1.4704(16) . ?
N2 C6 1.4354(17) . ?
N2 C20 1.4587(16) . ?
N1 C5 1.4692(16) . ?
N1 C4 1.4443(16) . ?
N1 C18 1.4619(17) . ?
C5 H5 0.9800 . ?
C5 B1 1.590(2) . ?
C13 C4 1.4138(19) . ?
C13 C17 1.4012(18) . ?
C13 C11 1.5251(19) . ?
C6 C7 1.4111(19) . ?
C6 C31 1.4113(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.4051(18) . ?
C2 C1 1.379(2) . ?
C4 C3 1.4084(19) . ?
C3 C14 1.5212(19) . ?
C7 C8 1.519(2) . ?
C7 C27 1.399(2) . ?
C31 C29 1.405(2) . ?
C31 C32 1.523(2) . ?
C17 H17 0.9300 . ?
C17 C1 1.390(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.525(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.531(2) . ?
C8 C30 1.535(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.5264(19) . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.528(2) . ?
C14 C16 1.532(2) . ?
C28 H28 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.5287(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C21 1.530(2) . ?
C32 H32 0.9800 . ?
C32 C34 1.5342(19) . ?
C32 C33 1.531(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.527(2) . ?
C11 C10 1.526(2) . ?
C23 C21 1.559(2) . ?
C23 C22 1.515(2) . ?
C21 C26 1.517(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.385(3) . ?
C36 C37 1.376(3) . ?
C35 H35 0.9300 . ?
C35 C37 1.381(3) 3_565 ?
C37 C35 1.381(3) 3_565 ?
C37 H37 0.9300 . ?

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 C21 106.26(11) . . ?
B1 O2 C23 106.28(10) . . ?
C6 N2 C5 121.16(11) . . ?
C6 N2 C20 116.69(10) . . ?
C20 N2 C5 112.79(10) . . ?
C4 N1 C5 119.83(10) . . ?
C4 N1 C18 118.59(11) . . ?
C18 N1 C5 111.82(10) . . ?
N2 C5 H5 108.3 . . ?
N2 C5 B1 112.81(11) . . ?
N1 C5 N2 106.94(10) . . ?
N1 C5 H5 108.3 . . ?
N1 C5 B1 112.07(10) . . ?
B1 C5 H5 108.3 . . ?
C4 C13 C11 120.77(11) . . ?
C17 C13 C4 118.82(12) . . ?
C17 C13 C11 120.34(12) . . ?
C7 C6 N2 116.79(12) . . ?
C7 C6 C31 120.45(12) . . ?
C31 C6 N2 122.73(12) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.48(13) . . ?
C13 C4 N1 116.60(11) . . ?
C3 C4 N1 122.91(12) . . ?
C3 C4 C13 120.49(11) . . ?
C2 C3 C4 118.46(13) . . ?
C2 C3 C14 118.29(12) . . ?
C4 C3 C14 123.21(11) . . ?
C6 C7 C8 121.27(12) . . ?
C27 C7 C6 118.94(13) . . ?
C27 C7 C8 119.77(13) . . ?
C6 C31 C32 122.41(12) . . ?
C29 C31 C6 118.44(13) . . ?
C29 C31 C32 119.10(13) . . ?
C13 C17 H17 119.5 . . ?
C1 C17 C13 120.90(13) . . ?
C1 C17 H17 119.5 . . ?
N2 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
N2 C20 C19 109.54(10) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C7 C8 H8 107.5 . . ?
C7 C8 C9 112.70(13) . . ?
C7 C8 C30 110.98(12) . . ?
C9 C8 H8 107.5 . . ?
C9 C8 C30 110.50(13) . . ?
C30 C8 H8 107.5 . . ?
C31 C29 H29 119.4 . . ?
C28 C29 C31 121.30(14) . . ?
C28 C29 H29 119.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 C18 110.84(12) . . ?
H19A C19 H19B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C2 C1 C17 119.84(12) . . ?
C2 C1 H1 120.1 . . ?
C17 C1 H1 120.1 . . ?
C7 C27 H27 119.5 . . ?
C28 C27 C7 121.00(14) . . ?
C28 C27 H27 119.5 . . ?
C3 C14 H14 107.7 . . ?
C3 C14 C15 110.36(12) . . ?
C3 C14 C16 111.97(12) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 111.10(13) . . ?
C16 C14 H14 107.7 . . ?
C29 C28 C27 119.84(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N1 C18 C19 108.39(11) . . ?
N1 C18 H18A 110.0 . . ?
N1 C18 H18B 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
C31 C32 H32 107.8 . . ?
C31 C32 C34 110.76(12) . . ?
C31 C32 C33 112.42(13) . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 109.94(12) . . ?
C13 C11 H11 107.6 . . ?
C13 C11 C12 113.19(12) . . ?
C13 C11 C10 109.98(13) . . ?
C12 C11 H11 107.6 . . ?
C10 C11 H11 107.6 . . ?
C10 C11 C12 110.77(14) . . ?
O2 C23 C24 106.64(11) . . ?
O2 C23 C21 101.64(10) . . ?
O2 C23 C22 108.55(11) . . ?
C24 C23 C21 113.22(12) . . ?
C22 C23 C24 110.78(12) . . ?
C22 C23 C21 115.16(13) . . ?
O1 C21 C25 106.23(10) . . ?
O1 C21 C23 102.06(11) . . ?
O1 C21 C26 109.05(12) . . ?
C25 C21 C23 113.52(13) . . ?
C26 C21 C25 110.41(13) . . ?
C26 C21 C23 114.80(11) . . ?
O1 B1 O2 114.06(12) . . ?
O1 B1 C5 125.60(12) . . ?
O2 B1 C5 120.34(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.86(17) . . ?
C36 C35 H35 120.2 . . ?
C37 C35 C36 119.62(18) 3_565 . ?
C37 C35 H35 120.2 3_565 . ?
C36 C37 C35 120.51(17) . 3_565 ?
C36 C37 H37 119.7 . . ?
C35 C37 H37 119.7 3_565 . ?

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
O2 C23 C21 O1 -30.42(12) . . . . ?
O2 C23 C21 C25 83.46(13) . . . . ?
O2 C23 C21 C26 -148.21(12) . . . . ?
N2 C5 B1 O1 -48.34(17) . . . . ?
N2 C5 B1 O2 130.98(12) . . . . ?
N2 C6 C7 C8 1.36(17) . . . . ?
N2 C6 C7 C27 179.44(11) . . . . ?
N2 C6 C31 C29 -179.71(11) . . . . ?
N2 C6 C31 C32 -2.47(19) . . . . ?
N2 C20 C19 C18 52.65(16) . . . . ?
N1 C5 B1 O1 72.43(16) . . . . ?
N1 C5 B1 O2 -108.26(14) . . . . ?
N1 C4 C3 C2 177.25(13) . . . . ?
N1 C4 C3 C14 -0.6(2) . . . . ?
C5 N2 C6 C7 115.46(13) . . . . ?
C5 N2 C6 C31 -66.75(16) . . . . ?
C5 N2 C20 C19 -57.25(15) . . . . ?
C5 N1 C4 C13 -106.06(14) . . . . ?
C5 N1 C4 C3 75.24(17) . . . . ?
C5 N1 C18 C19 60.99(15) . . . . ?
C13 C4 C3 C2 -1.4(2) . . . . ?
C13 C4 C3 C14 -179.27(13) . . . . ?
C13 C17 C1 C2 -0.1(2) . . . . ?
C6 N2 C5 N1 -153.00(11) . . . . ?
C6 N2 C5 B1 -29.35(16) . . . . ?
C6 N2 C20 C19 155.67(12) . . . . ?
C6 C7 C8 C9 -124.86(14) . . . . ?
C6 C7 C8 C30 110.60(15) . . . . ?
C6 C7 C27 C28 -0.3(2) . . . . ?
C6 C31 C29 C28 1.2(2) . . . . ?
C6 C31 C32 C34 -112.43(14) . . . . ?
C6 C31 C32 C33 124.14(14) . . . . ?
C2 C3 C14 C15 -63.94(17) . . . . ?
C2 C3 C14 C16 60.38(17) . . . . ?
C4 N1 C5 N2 150.98(11) . . . . ?
C4 N1 C5 B1 26.87(16) . . . . ?
C4 N1 C18 C19 -153.09(12) . . . . ?
C4 C13 C17 C1 -0.3(2) . . . . ?
C4 C13 C11 C12 149.02(14) . . . . ?
C4 C13 C11 C10 -86.49(16) . . . . ?
C4 C3 C14 C15 113.94(15) . . . . ?
C4 C3 C14 C16 -121.75(15) . . . . ?
C3 C2 C1 C17 -0.3(2) . . . . ?
C7 C6 C31 C29 -2.01(18) . . . . ?
C7 C6 C31 C32 175.23(11) . . . . ?
C7 C27 C28 C29 -0.6(2) . . . . ?
C31 C6 C7 C8 -176.48(11) . . . . ?
C31 C6 C7 C27 1.60(18) . . . . ?
C31 C29 C28 C27 0.1(2) . . . . ?
C17 C13 C4 N1 -177.64(12) . . . . ?
C17 C13 C4 C3 1.1(2) . . . . ?
C17 C13 C11 C12 -34.13(19) . . . . ?
C17 C13 C11 C10 90.36(17) . . . . ?
C20 N2 C5 N1 61.57(13) . . . . ?
C20 N2 C5 B1 -174.78(11) . . . . ?
C20 N2 C6 C7 -100.38(14) . . . . ?
C20 N2 C6 C31 77.40(16) . . . . ?
C20 C19 C18 N1 -54.35(15) . . . . ?
C8 C7 C27 C28 177.80(12) . . . . ?
C29 C31 C32 C34 64.79(17) . . . . ?
C29 C31 C32 C33 -58.64(16) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C14 178.97(14) . . . . ?
C27 C7 C8 C9 57.08(17) . . . . ?
C27 C7 C8 C30 -67.46(18) . . . . ?
C24 C23 C21 O1 83.57(13) . . . . ?
C24 C23 C21 C25 -162.55(12) . . . . ?
C24 C23 C21 C26 -34.22(17) . . . . ?
C18 N1 C5 N2 -63.58(13) . . . . ?
C18 N1 C5 B1 172.32(11) . . . . ?
C18 N1 C4 C13 110.79(14) . . . . ?
C18 N1 C4 C3 -67.91(18) . . . . ?
C32 C31 C29 C28 -176.18(12) . . . . ?
C11 C13 C4 N1 -0.74(19) . . . . ?
C11 C13 C4 C3 177.99(13) . . . . ?
C11 C13 C17 C1 -177.26(13) . . . . ?
C23 O2 B1 O1 -10.75(15) . . . . ?
C23 O2 B1 C5 169.86(11) . . . . ?
C21 O1 B1 O2 -10.20(14) . . . . ?
C21 O1 B1 C5 169.14(12) . . . . ?
B1 O1 C21 C25 -93.98(13) . . . . ?
B1 O1 C21 C23 25.17(12) . . . . ?
B1 O1 C21 C26 147.01(12) . . . . ?
B1 O2 C23 C24 -93.43(13) . . . . ?
B1 O2 C23 C21 25.38(13) . . . . ?
B1 O2 C23 C22 147.18(12) . . . . ?
C22 C23 C21 O1 -147.52(11) . . . . ?
C22 C23 C21 C25 -33.65(16) . . . . ?
C22 C23 C21 C26 94.68(15) . . . . ?
C35 C36 C37 C35 -0.1(3) . . . 3_565 ?
C37 C36 C35 C37 0.1(3) . . . 3_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_gk_bcat_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2102137'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H41 N2, C12 H8 B O4, C6 H6'
_chemical_formula_sum            'C46 H55 B N2 O4'
_chemical_formula_weight         710.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.245(7)
_cell_length_b                   12.362(5)
_cell_length_c                   18.528(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.590(10)
_cell_angle_gamma                90.00
_cell_volume                     4005(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8195.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6979
_reflns_number_total             9657
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0064(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+2.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1359
_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:
 C19(H19), C26(H26), C38(H38), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C8(H8), C10(H10), C3(H3), C5(H5), C9(H9), C4(H4), C17(H17),
 C33(H33), C31(H31), C22(H22), C32(H32), C21(H21), C23(H23), C45(H45), C43(H43),
  C46(H46), C42(H42), C44(H44), C41(H41)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31758(7) 0.99320(10) 0.07726(7) 0.0262(3) Uani 1 1 d . . .
O2 O 0.18554(7) 1.00242(10) 0.08145(7) 0.0290(3) Uani 1 1 d . . .
O4 O 0.24085(8) 1.13569(11) 0.01513(8) 0.0378(3) Uani 1 1 d . . .
O3 O 0.27482(7) 1.12292(11) 0.15585(7) 0.0341(3) Uani 1 1 d . . .
C12 C 0.17149(10) 1.02106(14) 0.14931(10) 0.0260(4) Uani 1 1 d . . .
C1 C 0.33639(10) 1.02252(15) 0.01366(10) 0.0270(4) Uani 1 1 d . . .
C11 C 0.11433(10) 0.97941(15) 0.17533(11) 0.0312(4) Uani 1 1 d . . .
H11 H 0.0764 0.9330 0.1449 0.037 Uiso 1 1 calc R . .
C7 C 0.22527(10) 1.09133(15) 0.19415(10) 0.0284(4) Uani 1 1 d . . .
C2 C 0.39193(12) 0.98089(18) -0.01408(12) 0.0390(5) Uani 1 1 d . . .
H2 H 0.4241 0.9239 0.0111 0.047 Uiso 1 1 calc R . .
C8 C 0.22454(12) 1.11897(17) 0.26639(11) 0.0376(5) Uani 1 1 d . . .
H8 H 0.2620 1.1664 0.2964 0.045 Uiso 1 1 calc R . .
C10 C 0.11354(12) 1.00775(17) 0.24918(12) 0.0379(5) Uani 1 1 d . . .
H10 H 0.0746 0.9791 0.2685 0.046 Uiso 1 1 calc R . .
C3 C 0.40014(15) 1.0253(2) -0.08178(14) 0.0570(8) Uani 1 1 d . . .
H3 H 0.4395 0.9989 -0.1014 0.068 Uiso 1 1 calc R . .
C5 C 0.29634(14) 1.1468(2) -0.09164(12) 0.0506(6) Uani 1 1 d . . .
H5 H 0.2626 1.2016 -0.1178 0.061 Uiso 1 1 calc R . .
C6 C 0.29004(11) 1.10604(16) -0.02390(10) 0.0336(4) Uani 1 1 d . . .
C9 C 0.16767(12) 1.07563(18) 0.29382(12) 0.0411(5) Uani 1 1 d . . .
H9 H 0.1660 1.0927 0.3433 0.049 Uiso 1 1 calc R . .
C4 C 0.35243(17) 1.1061(3) -0.11995(12) 0.0625(9) Uani 1 1 d . . .
H4 H 0.3584 1.1335 -0.1658 0.075 Uiso 1 1 calc R . .
B1 B 0.25445(12) 1.06472(16) 0.08199(12) 0.0273(4) Uani 1 1 d . . .
N2 N 0.23532(7) 0.64576(10) 0.22117(7) 0.0166(3) Uani 1 1 d . . .
N1 N 0.34593(7) 0.74360(11) 0.26730(7) 0.0171(3) Uani 1 1 d . . .
C17 C 0.30197(8) 0.66103(12) 0.26992(8) 0.0165(3) Uani 1 1 d . . .
H17 H 0.3194 0.6097 0.3092 0.020 Uiso 1 1 calc R . .
C29 C 0.41760(9) 0.75394(13) 0.32594(9) 0.0179(3) Uani 1 1 d . . .
C20 C 0.14816(9) 0.55395(14) 0.27939(9) 0.0221(3) Uani 1 1 d . . .
C25 C 0.19108(8) 0.55152(13) 0.22747(9) 0.0186(3) Uani 1 1 d . . .
C34 C 0.41933(9) 0.81232(13) 0.39203(9) 0.0206(3) Uani 1 1 d . . .
C13 C 0.32579(9) 0.82430(13) 0.20482(9) 0.0222(3) Uani 1 1 d . . .
H13A H 0.3726 0.8470 0.1920 0.027 Uiso 1 1 calc R . .
H13B H 0.3028 0.8891 0.2211 0.027 Uiso 1 1 calc R . .
C24 C 0.19207(9) 0.46402(13) 0.17886(9) 0.0213(3) Uani 1 1 d . . .
C33 C 0.48835(10) 0.81845(15) 0.44825(9) 0.0261(4) Uani 1 1 d . . .
H33 H 0.4913 0.8561 0.4937 0.031 Uiso 1 1 calc R . .
C31 C 0.54891(9) 0.71576(14) 0.37085(10) 0.0241(4) Uani 1 1 d . . .
H31 H 0.5944 0.6847 0.3647 0.029 Uiso 1 1 calc R . .
C30 C 0.48122(9) 0.70598(13) 0.31301(9) 0.0196(3) Uani 1 1 d . . .
C22 C 0.10654(10) 0.37351(15) 0.23646(11) 0.0323(4) Uani 1 1 d . . .
H22 H 0.0774 0.3111 0.2402 0.039 Uiso 1 1 calc R . .
C14 C 0.26929(10) 0.77465(14) 0.13595(9) 0.0234(4) Uani 1 1 d . . .
H14A H 0.2493 0.8311 0.0975 0.028 Uiso 1 1 calc R . .
H14B H 0.2951 0.7187 0.1138 0.028 Uiso 1 1 calc R . .
C19 C 0.14559(9) 0.65133(15) 0.32924(9) 0.0243(4) Uani 1 1 d . . .
H19 H 0.1871 0.7022 0.3258 0.029 Uiso 1 1 calc R . .
C26 C 0.23970(9) 0.46543(14) 0.12332(9) 0.0236(4) Uani 1 1 d . . .
H26 H 0.2494 0.5428 0.1133 0.028 Uiso 1 1 calc R . .
C15 C 0.20493(9) 0.72505(13) 0.15978(9) 0.0220(3) Uani 1 1 d . . .
H15A H 0.1763 0.7824 0.1775 0.026 Uiso 1 1 calc R . .
H15B H 0.1693 0.6883 0.1163 0.026 Uiso 1 1 calc R . .
C32 C 0.55203(10) 0.77018(15) 0.43797(10) 0.0277(4) Uani 1 1 d . . .
H32 H 0.5990 0.7736 0.4768 0.033 Uiso 1 1 calc R . .
C38 C 0.47965(9) 0.64638(14) 0.23955(9) 0.0238(4) Uani 1 1 d . . .
H38 H 0.4252 0.6414 0.2082 0.029 Uiso 1 1 calc R . .
C35 C 0.35053(10) 0.86818(14) 0.40438(9) 0.0243(4) Uani 1 1 d . . .
H35 H 0.3073 0.8598 0.3574 0.029 Uiso 1 1 calc R . .
C21 C 0.10572(10) 0.46157(15) 0.28247(11) 0.0297(4) Uani 1 1 d . . .
H21 H 0.0757 0.4588 0.3167 0.036 Uiso 1 1 calc R . .
C23 C 0.14883(10) 0.37422(14) 0.18499(10) 0.0274(4) Uani 1 1 d . . .
H23 H 0.1481 0.3129 0.1539 0.033 Uiso 1 1 calc R . .
C40 C 0.51076(11) 0.53156(15) 0.25552(11) 0.0310(4) Uani 1 1 d . . .
H40A H 0.5047 0.4934 0.2078 0.046 Uiso 1 1 calc R . .
H40B H 0.4824 0.4931 0.2853 0.046 Uiso 1 1 calc R . .
H40C H 0.5651 0.5344 0.2837 0.046 Uiso 1 1 calc R . .
C16 C 0.07029(10) 0.71043(16) 0.30067(10) 0.0305(4) Uani 1 1 d . . .
H16A H 0.0633 0.7330 0.2484 0.046 Uiso 1 1 calc R . .
H16B H 0.0704 0.7743 0.3320 0.046 Uiso 1 1 calc R . .
H16C H 0.0284 0.6623 0.3030 0.046 Uiso 1 1 calc R . .
C18 C 0.16016(12) 0.62057(18) 0.41359(10) 0.0385(5) Uani 1 1 d . . .
H18A H 0.1195 0.5722 0.4189 0.058 Uiso 1 1 calc R . .
H18B H 0.1605 0.6863 0.4433 0.058 Uiso 1 1 calc R . .
H18C H 0.2096 0.5839 0.4317 0.058 Uiso 1 1 calc R . .
C28 C 0.20110(12) 0.41204(19) 0.04714(11) 0.0410(5) Uani 1 1 d . . .
H28A H 0.1954 0.3343 0.0544 0.061 Uiso 1 1 calc R . .
H28B H 0.2326 0.4233 0.0129 0.061 Uiso 1 1 calc R . .
H28C H 0.1506 0.4444 0.0254 0.061 Uiso 1 1 calc R . .
C37 C 0.32633(12) 0.81604(19) 0.46901(12) 0.0427(5) Uani 1 1 d . . .
H37A H 0.3673 0.8248 0.5161 0.064 Uiso 1 1 calc R . .
H37B H 0.3165 0.7388 0.4586 0.064 Uiso 1 1 calc R . .
H37C H 0.2797 0.8511 0.4736 0.064 Uiso 1 1 calc R . .
C27 C 0.31611(11) 0.41345(19) 0.15923(12) 0.0384(5) Uani 1 1 d . . .
H27A H 0.3411 0.4502 0.2068 0.058 Uiso 1 1 calc R . .
H27B H 0.3483 0.4193 0.1252 0.058 Uiso 1 1 calc R . .
H27C H 0.3086 0.3370 0.1691 0.058 Uiso 1 1 calc R . .
C36 C 0.36445(12) 0.98895(17) 0.41889(14) 0.0431(5) Uani 1 1 d . . .
H36A H 0.3171 1.0236 0.4220 0.065 Uiso 1 1 calc R . .
H36B H 0.3806 1.0213 0.3776 0.065 Uiso 1 1 calc R . .
H36C H 0.4046 0.9996 0.4664 0.065 Uiso 1 1 calc R . .
C39 C 0.52418(12) 0.70946(17) 0.19447(11) 0.0367(5) Uani 1 1 d . . .
H39A H 0.5783 0.7131 0.2233 0.055 Uiso 1 1 calc R . .
H39B H 0.5034 0.7829 0.1848 0.055 Uiso 1 1 calc R . .
H39C H 0.5193 0.6727 0.1465 0.055 Uiso 1 1 calc R . .
C45 C -0.02377(12) 0.6530(2) 0.10040(11) 0.0419(5) Uani 1 1 d . . .
H45 H -0.0277 0.6121 0.1425 0.050 Uiso 1 1 calc R . .
C43 C -0.05568(11) 0.81062(18) 0.02179(12) 0.0392(5) Uani 1 1 d . . .
H43 H -0.0821 0.8775 0.0102 0.047 Uiso 1 1 calc R . .
C46 C 0.02059(11) 0.61662(19) 0.05674(12) 0.0414(5) Uani 1 1 d . . .
H46 H 0.0470 0.5497 0.0683 0.050 Uiso 1 1 calc R . .
C42 C -0.01059(12) 0.7741(2) -0.02150(12) 0.0427(5) Uani 1 1 d . . .
H42 H -0.0056 0.8157 -0.0630 0.051 Uiso 1 1 calc R . .
C44 C -0.06237(12) 0.74929(19) 0.08261(12) 0.0423(5) Uani 1 1 d . . .
H44 H -0.0939 0.7742 0.1121 0.051 Uiso 1 1 calc R . .
C41 C 0.02705(12) 0.6772(2) -0.00435(13) 0.0464(6) Uani 1 1 d . . .
H41 H 0.0577 0.6514 -0.0344 0.056 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.367(2) . ?
O1 B1 1.474(2) . ?
O2 C12 1.373(2) . ?
O2 B1 1.472(2) . ?
O4 C6 1.354(2) . ?
O4 B1 1.480(2) . ?
O3 C7 1.356(2) . ?
O3 B1 1.496(2) . ?
C12 C11 1.368(3) . ?
C12 C7 1.394(3) . ?
C1 C2 1.361(3) . ?
C1 C6 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.417(3) . ?
C7 C8 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C4 1.372(4) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
N2 C17 1.3050(19) . ?
N2 C25 1.441(2) . ?
N2 C15 1.484(2) . ?
N1 C17 1.308(2) . ?
N1 C29 1.4475(19) . ?
N1 C13 1.492(2) . ?
C17 H17 0.9500 . ?
C29 C34 1.414(2) . ?
C29 C30 1.384(2) . ?
C20 C25 1.403(2) . ?
C20 C19 1.526(2) . ?
C20 C21 1.390(2) . ?
C25 C24 1.411(2) . ?
C34 C33 1.388(2) . ?
C34 C35 1.506(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(2) . ?
C24 C26 1.525(2) . ?
C24 C23 1.385(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.367(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(2) . ?
C31 C32 1.401(3) . ?
C30 C38 1.541(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(3) . ?
C22 C23 1.387(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.498(2) . ?
C19 H19 1.0000 . ?
C19 C16 1.512(2) . ?
C19 C18 1.556(2) . ?
C26 H26 1.0000 . ?
C26 C28 1.535(2) . ?
C26 C27 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C32 H32 0.9500 . ?
C38 H38 1.0000 . ?
C38 C40 1.526(2) . ?
C38 C39 1.534(3) . ?
C35 H35 1.0000 . ?
C35 C37 1.532(3) . ?
C35 C36 1.525(3) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.373(3) . ?
C45 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(3) . ?
C43 C44 1.392(3) . ?
C46 H46 0.9500 . ?
C46 C41 1.390(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.371(3) . ?
C44 H44 0.9500 . ?
C41 H41 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
C1 O1 B1 106.56(14) . . ?
C12 O2 B1 106.76(14) . . ?
C6 O4 B1 107.96(15) . . ?
C7 O3 B1 108.15(14) . . ?
O2 C12 C7 111.52(15) . . ?
C11 C12 O2 128.32(17) . . ?
C11 C12 C7 120.16(17) . . ?
O1 C1 C6 111.23(16) . . ?
C2 C1 O1 128.50(19) . . ?
C2 C1 C6 120.28(18) . . ?
C12 C11 H11 121.1 . . ?
C12 C11 C10 117.79(18) . . ?
C10 C11 H11 121.1 . . ?
O3 C7 C12 109.19(16) . . ?
O3 C7 C8 128.78(17) . . ?
C8 C7 C12 122.02(18) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(2) . . ?
C3 C2 H2 121.1 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.27(19) . . ?
C9 C8 H8 120.9 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.83(19) . . ?
C9 C10 H10 119.1 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(2) . . ?
O4 C6 C1 109.59(16) . . ?
O4 C6 C5 128.6(2) . . ?
C5 C6 C1 121.8(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.90(19) . . ?
C10 C9 H9 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
O1 B1 O4 104.64(15) . . ?
O1 B1 O3 110.40(15) . . ?
O2 B1 O1 111.47(15) . . ?
O2 B1 O4 111.45(15) . . ?
O2 B1 O3 104.28(15) . . ?
O4 B1 O3 114.78(16) . . ?
C17 N2 C25 119.59(13) . . ?
C17 N2 C15 120.35(13) . . ?
C25 N2 C15 120.06(12) . . ?
C17 N1 C29 118.25(13) . . ?
C17 N1 C13 122.20(13) . . ?
C29 N1 C13 119.52(12) . . ?
N2 C17 N1 123.19(14) . . ?
N2 C17 H17 118.4 . . ?
N1 C17 H17 118.4 . . ?
C34 C29 N1 119.15(14) . . ?
C30 C29 N1 117.06(14) . . ?
C30 C29 C34 123.79(14) . . ?
C25 C20 C19 123.45(15) . . ?
C21 C20 C25 115.90(16) . . ?
C21 C20 C19 120.63(16) . . ?
C20 C25 N2 118.25(14) . . ?
C20 C25 C24 124.43(15) . . ?
C24 C25 N2 117.29(14) . . ?
C29 C34 C35 123.51(14) . . ?
C33 C34 C29 117.96(15) . . ?
C33 C34 C35 118.53(15) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
N1 C13 C14 109.78(13) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C25 C24 C26 122.39(14) . . ?
C23 C24 C25 116.78(16) . . ?
C23 C24 C26 120.81(15) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.77(16) . . ?
C32 C33 H33 120.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.88(16) . . ?
C32 C31 H31 119.1 . . ?
C29 C30 C31 115.71(15) . . ?
C29 C30 C38 123.56(14) . . ?
C31 C30 C38 120.73(15) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.58(17) . . ?
C23 C22 H22 119.2 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C13 108.56(14) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C18 112.90(15) . . ?
C16 C19 C20 110.55(14) . . ?
C16 C19 H19 107.6 . . ?
C16 C19 C18 110.33(14) . . ?
C18 C19 H19 107.6 . . ?
C24 C26 H26 107.5 . . ?
C24 C26 C28 114.54(15) . . ?
C28 C26 H26 107.5 . . ?
C27 C26 C24 109.32(14) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 110.28(16) . . ?
N2 C15 C14 110.09(13) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C33 C32 C31 120.85(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C30 C38 H38 107.9 . . ?
C40 C38 C30 111.20(14) . . ?
C40 C38 H38 107.9 . . ?
C40 C38 C39 110.66(15) . . ?
C39 C38 C30 111.02(14) . . ?
C39 C38 H38 107.9 . . ?
C34 C35 H35 107.8 . . ?
C34 C35 C37 111.38(15) . . ?
C34 C35 C36 111.81(15) . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 110.16(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.09(17) . . ?
C22 C21 H21 119.5 . . ?
C24 C23 C22 120.21(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
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 . . ?
C19 C16 H16A 109.5 . . ?
C19 C16 H16B 109.5 . . ?
C19 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C41 120.3(2) . . ?
C41 C46 H46 119.9 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C41 H41 119.8 . . ?
C42 C41 C46 120.4(2) . . ?
C42 C41 H41 119.8 . . ?

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
O1 C1 C2 C3 179.87(17) . . . . ?
O1 C1 C6 O4 1.6(2) . . . . ?
O1 C1 C6 C5 -177.47(17) . . . . ?
O2 C12 C11 C10 177.55(17) . . . . ?
O2 C12 C7 O3 1.7(2) . . . . ?
O2 C12 C7 C8 -177.52(17) . . . . ?
O3 C7 C8 C9 -179.73(19) . . . . ?
C12 O2 B1 O1 116.89(15) . . . . ?
C12 O2 B1 O4 -126.60(16) . . . . ?
C12 O2 B1 O3 -2.23(18) . . . . ?
C12 C11 C10 C9 0.6(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C1 O1 B1 O2 120.50(15) . . . . ?
C1 O1 B1 O4 -0.09(18) . . . . ?
C1 O1 B1 O3 -124.10(15) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C11 C12 C7 O3 -178.90(16) . . . . ?
C11 C12 C7 C8 1.9(3) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
C7 O3 B1 O1 -116.58(16) . . . . ?
C7 O3 B1 O2 3.26(18) . . . . ?
C7 O3 B1 O4 125.47(17) . . . . ?
C7 C12 C11 C10 -1.8(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C2 C1 C6 O4 -178.37(16) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C6 O4 B1 O1 1.03(19) . . . . ?
C6 O4 B1 O2 -119.58(17) . . . . ?
C6 O4 B1 O3 122.19(17) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C4 C5 C6 O4 178.16(19) . . . . ?
C4 C5 C6 C1 -3.0(3) . . . . ?
B1 O1 C1 C2 179.08(18) . . . . ?
B1 O1 C1 C6 -0.87(19) . . . . ?
B1 O2 C12 C11 -178.88(18) . . . . ?
B1 O2 C12 C7 0.50(19) . . . . ?
B1 O4 C6 C1 -1.6(2) . . . . ?
B1 O4 C6 C5 177.39(19) . . . . ?
B1 O3 C7 C12 -3.1(2) . . . . ?
B1 O3 C7 C8 176.05(19) . . . . ?
N2 C25 C24 C26 2.1(2) . . . . ?
N2 C25 C24 C23 -179.48(14) . . . . ?
N1 C29 C34 C33 178.25(15) . . . . ?
N1 C29 C34 C35 -1.9(2) . . . . ?
N1 C29 C30 C31 -178.97(14) . . . . ?
N1 C29 C30 C38 1.9(2) . . . . ?
N1 C13 C14 C15 50.32(18) . . . . ?
C17 N2 C25 C20 81.06(18) . . . . ?
C17 N2 C25 C24 -100.96(17) . . . . ?
C17 N2 C15 C14 32.6(2) . . . . ?
C17 N1 C29 C34 -89.85(18) . . . . ?
C17 N1 C29 C30 90.76(18) . . . . ?
C17 N1 C13 C14 -21.7(2) . . . . ?
C29 N1 C17 N2 177.98(14) . . . . ?
C29 N1 C13 C14 156.09(14) . . . . ?
C29 C34 C33 C32 1.0(3) . . . . ?
C29 C34 C35 C37 114.41(19) . . . . ?
C29 C34 C35 C36 -121.86(19) . . . . ?
C29 C30 C38 C40 -125.31(17) . . . . ?
C29 C30 C38 C39 111.02(18) . . . . ?
C20 C25 C24 C26 179.94(15) . . . . ?
C20 C25 C24 C23 -1.6(2) . . . . ?
C25 N2 C17 N1 178.96(14) . . . . ?
C25 N2 C15 C14 -147.67(14) . . . . ?
C25 C20 C19 C16 105.28(18) . . . . ?
C25 C20 C19 C18 -130.58(17) . . . . ?
C25 C20 C21 C22 -0.1(2) . . . . ?
C25 C24 C26 C28 -142.32(17) . . . . ?
C25 C24 C26 C27 93.36(19) . . . . ?
C25 C24 C23 C22 0.7(2) . . . . ?
C34 C29 C30 C31 1.7(2) . . . . ?
C34 C29 C30 C38 -177.45(15) . . . . ?
C34 C33 C32 C31 1.0(3) . . . . ?
C13 N1 C17 N2 -4.2(2) . . . . ?
C13 N1 C29 C34 92.27(18) . . . . ?
C13 N1 C29 C30 -87.11(18) . . . . ?
C13 C14 C15 N2 -55.77(18) . . . . ?
C33 C34 C35 C37 -65.8(2) . . . . ?
C33 C34 C35 C36 57.9(2) . . . . ?
C31 C30 C38 C40 55.6(2) . . . . ?
C31 C30 C38 C39 -68.1(2) . . . . ?
C30 C29 C34 C33 -2.4(2) . . . . ?
C30 C29 C34 C35 177.40(15) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C19 C20 C25 N2 0.3(2) . . . . ?
C19 C20 C25 C24 -177.53(15) . . . . ?
C19 C20 C21 C22 178.79(16) . . . . ?
C26 C24 C23 C22 179.16(15) . . . . ?
C15 N2 C17 N1 -1.3(2) . . . . ?
C15 N2 C25 C20 -98.66(17) . . . . ?
C15 N2 C25 C24 79.33(18) . . . . ?
C32 C31 C30 C29 0.4(2) . . . . ?
C32 C31 C30 C38 179.55(16) . . . . ?
C35 C34 C33 C32 -178.82(16) . . . . ?
C21 C20 C25 N2 179.15(14) . . . . ?
C21 C20 C25 C24 1.3(2) . . . . ?
C21 C20 C19 C16 -73.5(2) . . . . ?
C21 C20 C19 C18 50.6(2) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C23 C24 C26 C28 39.3(2) . . . . ?
C23 C24 C26 C27 -85.00(19) . . . . ?
C23 C22 C21 C20 -0.8(3) . . . . ?
C45 C46 C41 C42 0.2(3) . . . . ?
C43 C42 C41 C46 -0.7(3) . . . . ?
C46 C45 C44 C43 -1.2(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C44 C45 C46 C41 0.7(3) . . . . ?
C44 C43 C42 C41 0.3(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_mo_gk_9bbnexp_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191019'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H53.502 B N2, C36 H55 B N2'
_chemical_formula_sum            'C72 H108.50 B2 N4'
_chemical_formula_weight         1051.75
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8912(9)
_cell_length_b                   16.5219(14)
_cell_length_c                   20.764(2)
_cell_angle_alpha                71.460(3)
_cell_angle_beta                 86.897(3)
_cell_angle_gamma                82.860(3)
_cell_volume                     3191.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9477.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1157
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            143859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13024
_reflns_number_total             15829
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         15829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0699P)²+4.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2004
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H43c)=Sof(H43d)=Sof(C68)=Sof(H68a)=Sof(H68b)=Sof(H75a)=Sof(H67c)=
 Sof(H67d)=Sof(C76)=Sof(H76a)=Sof(H76b)=Sof(H74a)=Sof(C53)=Sof(H53a)=Sof(H53b)=
 Sof(C44)=Sof(H44)=1-FVAR(1)
 Sof(H43a)=Sof(H43b)=Sof(C59)=Sof(H59a)=Sof(H59b)=Sof(H75)=Sof(H67a)=Sof(H67b)=
 Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(H74)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=
 Sof(H41a)=Sof(H41b)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C70(H70), C47(H47), C54(H54), C57(H57), C1(H1), C26(H26), C11(H11), C14(H14),
 C29(H29), C33(H33), C23(H23), C75(H75), C75(H75a), C74(H74a), C74(H74)
3.b Secondary CH2 refined with riding coordinates:
 C43(H43c,H43d), C43(H43a,H43b), C68(H68a,H68b), C66(H66a,H66b), C62(H62a,
 H62b), C63(H63a,H63b), C59(H59a,H59b), C36(H36a,H36b), C35(H35a,H35b),
 C34(H34a,H34b), C32(H32a,H32b), C31(H31a,H31b), C30(H30a,H30b), C2(H2a,H2b),
 C3(H3a,H3b), C4(H4a,H4b), C67(H67a,H67b), C67(H67c,H67d), C52(H52a,H52b),
 C76(H76a,H76b), C40(H40a,H40b), C53(H53a,H53b), C41(H41a,H41b)
3.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C49(H49), C65(H65), C45(H45), C69(H69), C58(H58), C8(H8), C7(H7),
 C9(H9), C21(H21), C20(H20), C19(H19), C44(H44)
3.d Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C73(H73a,H73b,H73c), C51(H51a,H51b,H51c), C46(H46a,H46b,
 H46c), C61(H61a,H61b,H61c), C60(H60a,H60b,H60c), C56(H56a,H56b,H56c), C55(H55a,
 H55b,H55c), C28(H28a,H28b,H28c), C12(H12a,H12b,H12c), C15(H15a,H15b,H15c),
 C16(H16a,H16b,H16c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C27(H27a,H27b,
 H27c), C13(H13a,H13b,H13c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.4609(2) 0.68720(12) 0.92502(9) 0.0354(5) Uani 1 1 d . . .
N4 N 0.4584(3) 0.75143(12) 1.05182(9) 0.0373(5) Uani 1 1 d . . .
N1 N 0.21651(15) 0.82215(9) 0.43810(8) 0.0165(3) Uani 1 1 d . . .
N2 N 0.24775(15) 0.64653(9) 0.55645(8) 0.0153(3) Uani 1 1 d . . .
C42 C 0.0569(5) 0.7107(3) 0.8760(3) 0.0916(16) Uani 1 1 d . . .
H42A H 0.0929 0.7623 0.8457 0.137 Uiso 1 1 calc R . .
H42B H -0.0128 0.7270 0.9064 0.137 Uiso 1 1 calc R . .
H42C H 0.0166 0.6812 0.8490 0.137 Uiso 1 1 calc R . .
C70 C 0.1734(4) 0.6503(3) 0.91852(17) 0.0708(13) Uani 1 1 d . . .
H70 H 0.2091 0.6803 0.9479 0.085 Uiso 1 1 calc R . .
C71 C 0.2907(3) 0.62804(17) 0.87414(12) 0.0404(6) Uani 1 1 d . . .
C72 C 0.4244(3) 0.64783(15) 0.87643(10) 0.0342(6) Uani 1 1 d . . .
B2 B 0.4136(3) 0.77147(16) 0.92484(12) 0.0274(5) Uani 1 1 d . A .
C39 C 0.4730(3) 0.80467(14) 0.98212(11) 0.0308(5) Uani 1 1 d . A .
C38 C 0.5011(3) 0.77378(13) 1.10859(10) 0.0284(5) Uani 1 1 d . . .
C37 C 0.4020(2) 0.79664(13) 1.15282(11) 0.0286(5) Uani 1 1 d . . .
C50 C 0.4444(3) 0.82027(13) 1.20681(11) 0.0293(5) Uani 1 1 d . . .
H50 H 0.3782 0.8356 1.2370 0.035 Uiso 1 1 calc R . .
C49 C 0.5812(3) 0.82169(13) 1.21704(10) 0.0293(5) Uani 1 1 d . . .
H49 H 0.6083 0.8391 1.2534 0.035 Uiso 1 1 calc R . .
C48 C 0.6403(3) 0.77223(13) 1.12024(10) 0.0286(5) Uani 1 1 d . . .
C47 C 0.7522(3) 0.74091(16) 1.07846(12) 0.0363(5) Uani 1 1 d . . .
H47 H 0.7080 0.7253 1.0425 0.044 Uiso 1 1 calc R . .
C73 C 0.8445(4) 0.8091(2) 1.0432(2) 0.0746(12) Uani 1 1 d . . .
H73A H 0.7897 0.8605 1.0151 0.112 Uiso 1 1 calc R . .
H73B H 0.9111 0.7871 1.0144 0.112 Uiso 1 1 calc R . .
H73C H 0.8924 0.8238 1.0774 0.112 Uiso 1 1 calc R . .
C51 C 0.8368(3) 0.65967(18) 1.12236(15) 0.0458(6) Uani 1 1 d . . .
H51A H 0.8834 0.6734 1.1574 0.069 Uiso 1 1 calc R . .
H51B H 0.9045 0.6383 1.0937 0.069 Uiso 1 1 calc R . .
H51C H 0.7766 0.6155 1.1440 0.069 Uiso 1 1 calc R . .
C43 C 0.2218(6) 0.9533(3) 0.9129(2) 0.0878(15) Uani 1 1 d . . .
H43C H 0.1494 0.9557 0.9473 0.105 Uiso 0.498(5) 1 calc PR A 2
H43D H 0.2053 1.0076 0.8750 0.105 Uiso 0.498(5) 1 calc PR A 2
H43A H 0.2203 1.0159 0.8898 0.105 Uiso 0.502(5) 1 calc PR A 1
H43B H 0.1258 0.9422 0.9239 0.105 Uiso 0.502(5) 1 calc PR A 1
C68 C 0.1928(5) 0.8853(3) 0.8860(2) 0.0282(11) Uani 0.498(5) 1 d P A 2
H68A H 0.1313 0.9097 0.8467 0.034 Uiso 0.498(5) 1 calc PR A 2
H68B H 0.1477 0.8409 0.9214 0.034 Uiso 0.498(5) 1 calc PR A 2
C66 C 0.3981(5) 0.6710(2) 1.06677(14) 0.0800(15) Uani 1 1 d . . .
H66A H 0.3109 0.6827 1.0425 0.096 Uiso 1 1 calc R . .
H66B H 0.3774 0.6497 1.1161 0.096 Uiso 1 1 calc R . .
C62 C 0.4866(6) 0.60185(18) 1.04729(13) 0.0881(17) Uani 1 1 d . . .
H62A H 0.4304 0.5560 1.0479 0.106 Uiso 1 1 calc R . .
H62B H 0.5580 0.5763 1.0819 0.106 Uiso 1 1 calc R . .
C63 C 0.5551(4) 0.63265(16) 0.97765(13) 0.0573(10) Uani 1 1 d . . .
H63A H 0.6307 0.6653 0.9806 0.069 Uiso 1 1 calc R . .
H63B H 0.5946 0.5821 0.9644 0.069 Uiso 1 1 calc R . .
C64 C 0.5268(3) 0.62605(14) 0.83267(10) 0.0325(5) Uani 1 1 d . . .
C65 C 0.4935(3) 0.58254(14) 0.78903(11) 0.0318(5) Uani 1 1 d . . .
H65 H 0.5621 0.5667 0.7600 0.038 Uiso 1 1 calc R . .
C45 C 0.3624(3) 0.56192(14) 0.78713(11) 0.0327(5) Uani 1 1 d . . .
H45 H 0.3415 0.5320 0.7574 0.039 Uiso 1 1 calc R . .
C69 C 0.2634(3) 0.58515(16) 0.82862(11) 0.0366(6) Uani 1 1 d . . .
H69 H 0.1734 0.5718 0.8265 0.044 Uiso 1 1 calc R . .
C46 C 0.1186(5) 0.5685(3) 0.96484(19) 0.0896(15) Uani 1 1 d . . .
H46A H 0.0499 0.5834 0.9962 0.134 Uiso 1 1 calc R . .
H46B H 0.1936 0.5295 0.9908 0.134 Uiso 1 1 calc R . .
H46C H 0.0771 0.5402 0.9371 0.134 Uiso 1 1 calc R . .
C54 C 0.6723(3) 0.64914(18) 0.82941(13) 0.0422(6) Uani 1 1 d . . .
H54 H 0.6819 0.6751 0.8661 0.051 Uiso 1 1 calc R . .
C61 C 0.7780(3) 0.5696(2) 0.84132(18) 0.0595(8) Uani 1 1 d . . .
H61A H 0.7580 0.5268 0.8847 0.089 Uiso 1 1 calc R . .
H61B H 0.8693 0.5862 0.8425 0.089 Uiso 1 1 calc R . .
H61C H 0.7741 0.5450 0.8044 0.089 Uiso 1 1 calc R . .
C60 C 0.6998(4) 0.7160(3) 0.76129(19) 0.0941(17) Uani 1 1 d . . .
H60A H 0.7016 0.6898 0.7250 0.141 Uiso 1 1 calc R . .
H60B H 0.7880 0.7367 0.7625 0.141 Uiso 1 1 calc R . .
H60C H 0.6276 0.7643 0.7527 0.141 Uiso 1 1 calc R . .
C59 C 0.2888(5) 0.9351(3) 0.9768(2) 0.0275(10) Uani 0.502(5) 1 d P A 1
H59A H 0.2456 0.8896 1.0121 0.033 Uiso 0.502(5) 1 calc PR A 1
H59B H 0.2781 0.9873 0.9911 0.033 Uiso 0.502(5) 1 calc PR A 1
C58 C 0.6776(3) 0.79776(14) 1.17436(11) 0.0298(5) Uani 1 1 d . . .
H58 H 0.7713 0.7985 1.1817 0.036 Uiso 1 1 calc R . .
C57 C 0.2489(3) 0.79538(17) 1.14674(15) 0.0443(6) Uani 1 1 d . . .
H57 H 0.2328 0.7843 1.1033 0.053 Uiso 1 1 calc R . .
C56 C 0.1970(3) 0.7219(2) 1.20650(18) 0.0553(8) Uani 1 1 d . . .
H56A H 0.2515 0.6674 1.2085 0.083 Uiso 1 1 calc R . .
H56B H 0.1012 0.7178 1.1995 0.083 Uiso 1 1 calc R . .
H56C H 0.2054 0.7341 1.2492 0.083 Uiso 1 1 calc R . .
C55 C 0.1673(3) 0.8811(2) 1.1456(2) 0.0632(10) Uani 1 1 d . . .
H55A H 0.1777 0.8913 1.1890 0.095 Uiso 1 1 calc R . .
H55B H 0.0708 0.8789 1.1387 0.095 Uiso 1 1 calc R . .
H55C H 0.2013 0.9278 1.1085 0.095 Uiso 1 1 calc R . .
C8 C 0.0983(2) 1.04166(14) 0.27135(11) 0.0301(5) Uani 1 1 d . . .
H8 H 0.0720 1.0911 0.2340 0.036 Uiso 1 1 calc R . .
C7 C 0.0210(2) 0.97331(13) 0.28995(12) 0.0282(5) Uani 1 1 d . . .
H7 H -0.0582 0.9763 0.2650 0.034 Uiso 1 1 calc R . .
C6 C 0.0575(2) 0.90008(12) 0.34476(11) 0.0228(4) Uani 1 1 d . . .
C5 C 0.17358(19) 0.89785(12) 0.38212(10) 0.0191(4) Uani 1 1 d . . .
B1 B 0.1904(2) 0.81301(13) 0.50737(11) 0.0178(4) Uani 1 1 d . . .
C1 C 0.26432(19) 0.73062(11) 0.56399(9) 0.0171(3) Uani 1 1 d . . .
H1 H 0.3638 0.7361 0.5556 0.020 Uiso 1 1 calc R . .
C17 C 0.31759(18) 0.56792(11) 0.59890(9) 0.0141(3) Uani 1 1 d . . .
C18 C 0.23973(19) 0.50180(11) 0.63734(9) 0.0163(3) Uani 1 1 d . . .
C26 C 0.08455(19) 0.51108(12) 0.63590(10) 0.0199(4) Uani 1 1 d . . .
H26 H 0.0519 0.5718 0.6095 0.024 Uiso 1 1 calc R . .
C28 C 0.0340(2) 0.45169(14) 0.60078(12) 0.0266(4) Uani 1 1 d . . .
H28A H 0.0726 0.4644 0.5546 0.040 Uiso 1 1 calc R . .
H28B H -0.0657 0.4611 0.5987 0.040 Uiso 1 1 calc R . .
H28C H 0.0628 0.3917 0.6267 0.040 Uiso 1 1 calc R . .
C12 C 0.4002(2) 1.04960(14) 0.41025(12) 0.0310(5) Uani 1 1 d . . .
H12A H 0.4115 1.0934 0.3662 0.046 Uiso 1 1 calc R . .
H12B H 0.4805 1.0427 0.4380 0.046 Uiso 1 1 calc R . .
H12C H 0.3188 1.0674 0.4337 0.046 Uiso 1 1 calc R . .
C11 C 0.3842(2) 0.96422(13) 0.39915(11) 0.0245(4) Uani 1 1 d . . .
H11 H 0.3816 0.9196 0.4448 0.029 Uiso 1 1 calc R . .
C10 C 0.2533(2) 0.96665(12) 0.36312(10) 0.0213(4) Uani 1 1 d . . .
C9 C 0.2134(2) 1.03797(13) 0.30708(11) 0.0268(4) Uani 1 1 d . . .
H9 H 0.2669 1.0847 0.2934 0.032 Uiso 1 1 calc R . .
C14 C -0.0267(2) 0.82448(13) 0.36271(12) 0.0264(4) Uani 1 1 d . . .
H14 H 0.0382 0.7709 0.3785 0.032 Uiso 1 1 calc R . .
C15 C -0.1268(3) 0.82506(19) 0.42171(17) 0.0474(7) Uani 1 1 d . . .
H15A H -0.0763 0.8234 0.4615 0.071 Uiso 1 1 calc R . .
H15B H -0.1770 0.7747 0.4329 0.071 Uiso 1 1 calc R . .
H15C H -0.1912 0.8775 0.4084 0.071 Uiso 1 1 calc R . .
C16 C -0.1027(3) 0.81863(19) 0.30323(16) 0.0528(8) Uani 1 1 d . . .
H16A H -0.1717 0.8685 0.2882 0.079 Uiso 1 1 calc R . .
H16B H -0.1473 0.7658 0.3172 0.079 Uiso 1 1 calc R . .
H16C H -0.0384 0.8178 0.2658 0.079 Uiso 1 1 calc R . .
C29 C 0.2404(2) 0.72788(12) 0.63882(10) 0.0206(4) Uani 1 1 d . . .
H29 H 0.2904 0.6722 0.6662 0.025 Uiso 1 1 calc R . .
C36 C 0.3076(2) 0.79778(13) 0.65596(11) 0.0247(4) Uani 1 1 d . . .
H36A H 0.3272 0.7771 0.7051 0.030 Uiso 1 1 calc R . .
H36B H 0.3960 0.8040 0.6312 0.030 Uiso 1 1 calc R . .
C35 C 0.2269(2) 0.88646(13) 0.63963(12) 0.0273(4) Uani 1 1 d . . .
H35A H 0.1395 0.8807 0.6654 0.033 Uiso 1 1 calc R . .
H35B H 0.2783 0.9234 0.6562 0.033 Uiso 1 1 calc R . .
C34 C 0.1959(2) 0.93203(13) 0.56505(12) 0.0275(4) Uani 1 1 d . . .
H34A H 0.2836 0.9392 0.5398 0.033 Uiso 1 1 calc R . .
H34B H 0.1502 0.9903 0.5608 0.033 Uiso 1 1 calc R . .
C33 C 0.1060(2) 0.88845(12) 0.52943(11) 0.0226(4) Uani 1 1 d . . .
H33 H 0.0731 0.9335 0.4866 0.027 Uiso 1 1 calc R . .
C32 C -0.0224(2) 0.86101(15) 0.57296(13) 0.0313(5) Uani 1 1 d . . .
H32A H -0.0353 0.8921 0.6069 0.038 Uiso 1 1 calc R . .
H32B H -0.1025 0.8795 0.5430 0.038 Uiso 1 1 calc R . .
C31 C -0.0198(2) 0.76463(16) 0.61056(13) 0.0330(5) Uani 1 1 d . . .
H31A H -0.1094 0.7546 0.6335 0.040 Uiso 1 1 calc R . .
H31B H -0.0098 0.7340 0.5763 0.040 Uiso 1 1 calc R . .
C30 C 0.0909(2) 0.72347(14) 0.66353(12) 0.0300(5) Uani 1 1 d . . .
H30A H 0.0774 0.6622 0.6847 0.036 Uiso 1 1 calc R . .
H30B H 0.0767 0.7511 0.6996 0.036 Uiso 1 1 calc R . .
C22 C 0.46114(19) 0.55376(11) 0.60254(9) 0.0159(3) Uani 1 1 d . . .
C23 C 0.55328(19) 0.61711(12) 0.55723(10) 0.0180(4) Uani 1 1 d . . .
H23 H 0.4932 0.6648 0.5257 0.022 Uiso 1 1 calc R . .
C24 C 0.6328(2) 0.65713(14) 0.59824(12) 0.0271(4) Uani 1 1 d . . .
H24A H 0.5691 0.6838 0.6254 0.041 Uiso 1 1 calc R . .
H24B H 0.6846 0.7008 0.5672 0.041 Uiso 1 1 calc R . .
H24C H 0.6957 0.6123 0.6284 0.041 Uiso 1 1 calc R . .
C25 C 0.6501(2) 0.57594(13) 0.51345(11) 0.0258(4) Uani 1 1 d . . .
H25A H 0.7137 0.5307 0.5428 0.039 Uiso 1 1 calc R . .
H25B H 0.7014 0.6198 0.4821 0.039 Uiso 1 1 calc R . .
H25C H 0.5974 0.5510 0.4874 0.039 Uiso 1 1 calc R . .
C21 C 0.5230(2) 0.47710(12) 0.64709(10) 0.0206(4) Uani 1 1 d . . .
H21 H 0.6192 0.4692 0.6516 0.025 Uiso 1 1 calc R . .
C20 C 0.4472(2) 0.41248(12) 0.68476(10) 0.0228(4) Uani 1 1 d . . .
H20 H 0.4909 0.3605 0.7144 0.027 Uiso 1 1 calc R . .
C19 C 0.3069(2) 0.42471(12) 0.67859(10) 0.0202(4) Uani 1 1 d . . .
H19 H 0.2549 0.3796 0.7030 0.024 Uiso 1 1 calc R . .
C27 C 0.0202(2) 0.49112(15) 0.70748(12) 0.0303(5) Uani 1 1 d . . .
H27A H 0.0400 0.4297 0.7319 0.045 Uiso 1 1 calc R . .
H27B H -0.0786 0.5066 0.7040 0.045 Uiso 1 1 calc R . .
H27C H 0.0583 0.5244 0.7322 0.045 Uiso 1 1 calc R . .
C2 C 0.18301(19) 0.64307(11) 0.49666(9) 0.0177(4) Uani 1 1 d . . .
H2A H 0.0954 0.6806 0.4903 0.021 Uiso 1 1 calc R . .
H2B H 0.1623 0.5836 0.5045 0.021 Uiso 1 1 calc R . .
C3 C 0.2682(2) 0.67048(12) 0.43161(10) 0.0209(4) Uani 1 1 d . . .
H3A H 0.2138 0.6707 0.3929 0.025 Uiso 1 1 calc R . .
H3B H 0.3492 0.6277 0.4350 0.025 Uiso 1 1 calc R . .
C4 C 0.31529(19) 0.75938(12) 0.41730(10) 0.0195(4) Uani 1 1 d . . .
H4A H 0.4018 0.7528 0.4412 0.023 Uiso 1 1 calc R . .
H4B H 0.3344 0.7831 0.3680 0.023 Uiso 1 1 calc R . .
C13 C 0.5087(2) 0.93766(16) 0.35974(13) 0.0353(5) Uani 1 1 d . . .
H13A H 0.5109 0.9788 0.3138 0.053 Uiso 1 1 calc R . .
H13B H 0.5025 0.8802 0.3569 0.053 Uiso 1 1 calc R . .
H13C H 0.5921 0.9371 0.3834 0.053 Uiso 1 1 calc R . .
C75 C 0.4624(5) 0.90146(17) 0.96944(13) 0.0688(12) Uani 1 1 d . . .
H75 H 0.5078 0.9094 1.0086 0.083 Uiso 0.502(5) 1 calc PR A 1
H75A H 0.4902 0.9083 1.0128 0.083 Uiso 0.498(5) 1 calc PR A 2
C67 C 0.5508(5) 0.9301(2) 0.84486(16) 0.0661(10) Uani 1 1 d . . .
H67A H 0.5164 0.9807 0.8067 0.079 Uiso 0.502(5) 1 calc PR A 1
H67B H 0.6513 0.9285 0.8415 0.079 Uiso 0.502(5) 1 calc PR A 1
H67C H 0.6248 0.9032 0.8217 0.079 Uiso 0.498(5) 1 calc PR A 2
H67D H 0.5506 0.9926 0.8222 0.079 Uiso 0.498(5) 1 calc PR A 2
C52 C 0.5151(5) 0.9612(3) 0.9084(2) 0.0270(11) Uani 0.502(5) 1 d P A 1
H52A H 0.5986 0.9799 0.9209 0.032 Uiso 0.502(5) 1 calc PR A 1
H52B H 0.4472 1.0126 0.8943 0.032 Uiso 0.502(5) 1 calc PR A 1
C76 C 0.4160(5) 0.9101(3) 0.81465(19) 0.0270(11) Uani 0.498(5) 1 d P A 2
H76A H 0.3490 0.9621 0.8040 0.032 Uiso 0.498(5) 1 calc PR A 2
H76B H 0.4408 0.8979 0.7716 0.032 Uiso 0.498(5) 1 calc PR A 2
C74 C 0.3518(6) 0.8385(2) 0.86001(14) 0.0864(17) Uani 1 1 d . . .
H74A H 0.3271 0.8048 0.8309 0.104 Uiso 0.498(5) 1 calc PR A 2
H74 H 0.3121 0.8064 0.8335 0.104 Uiso 0.502(5) 1 calc PR A 1
C40 C 0.5274(10) 0.8614(4) 0.8230(3) 0.070(3) Uani 0.502(5) 1 d P A 1
H40A H 0.5960 0.8111 0.8411 0.084 Uiso 0.502(5) 1 calc PR A 1
H40B H 0.5280 0.8778 0.7728 0.084 Uiso 0.502(5) 1 calc PR A 1
C53 C 0.6137(9) 0.9178(5) 0.9131(3) 0.063(2) Uani 0.498(5) 1 d P A 2
H53A H 0.6551 0.9693 0.9132 0.075 Uiso 0.498(5) 1 calc PR A 2
H53B H 0.6831 0.8670 0.9258 0.075 Uiso 0.498(5) 1 calc PR A 2
C44 C 0.3659(10) 0.9592(4) 0.9478(4) 0.066(3) Uani 0.498(5) 1 d P A 2
H44 H 0.3766 1.0137 0.9519 0.079 Uiso 0.498(5) 1 calc PR A 2
C41 C 0.2771(11) 0.9038(5) 0.8538(4) 0.075(3) Uani 0.502(5) 1 d P A 1
H41A H 0.1928 0.8951 0.8344 0.090 Uiso 0.502(5) 1 calc PR A 1
H41B H 0.3196 0.9482 0.8171 0.090 Uiso 0.502(5) 1 calc PR A 1


_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
N3 C72 1.445(3) . ?
N3 B2 1.412(3) . ?
N3 C63 1.466(3) . ?
N4 C39 1.445(3) . ?
N4 C38 1.440(3) . ?
N4 C66 1.461(3) . ?
N1 C5 1.447(2) . ?
N1 B1 1.410(3) . ?
N1 C4 1.485(2) . ?
N2 C1 1.476(2) . ?
N2 C17 1.434(2) . ?
N2 C2 1.447(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C70 1.537(7) . ?
C70 H70 1.0000 . ?
C70 C71 1.525(4) . ?
C70 C46 1.531(5) . ?
C71 C72 1.408(4) . ?
C71 C69 1.403(3) . ?
C72 C64 1.414(4) . ?
B2 C39 1.622(3) . ?
B2 C74 1.545(4) . ?
C39 C75 1.527(3) . ?
C38 C37 1.406(3) . ?
C38 C48 1.407(3) . ?
C37 C50 1.398(3) . ?
C37 C57 1.529(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C58 1.374(3) . ?
C48 C47 1.511(3) . ?
C48 C58 1.401(3) . ?
C47 H47 1.0000 . ?
C47 C73 1.516(4) . ?
C47 C51 1.536(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C68 1.467(6) . ?
C43 C59 1.443(6) . ?
C43 C44 1.661(9) . ?
C43 C41 1.712(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C74 1.797(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C62 1.497(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.523(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.397(3) . ?
C64 C54 1.526(4) . ?
C65 H65 0.9500 . ?
C65 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C69 1.369(4) . ?
C69 H69 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C61 1.537(5) . ?
C54 C60 1.528(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C75 1.753(7) . ?
C58 H58 0.9500 . ?
C57 H57 1.0000 . ?
C57 C56 1.551(4) . ?
C57 C55 1.534(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.384(3) . ?
C8 C9 1.377(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(3) . ?
C6 C5 1.410(3) . ?
C6 C14 1.524(3) . ?
C5 C10 1.405(3) . ?
B1 C1 1.612(3) . ?
B1 C33 1.588(3) . ?
C1 H1 1.0000 . ?
C1 C29 1.546(3) . ?
C17 C18 1.418(2) . ?
C17 C22 1.412(3) . ?
C18 C26 1.524(3) . ?
C18 C19 1.398(3) . ?
C26 H26 1.0000 . ?
C26 C28 1.537(3) . ?
C26 C27 1.537(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.528(3) . ?
C11 H11 1.0000 . ?
C11 C10 1.520(3) . ?
C11 C13 1.537(3) . ?
C10 C9 1.400(3) . ?
C9 H9 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.535(4) . ?
C14 C16 1.515(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C36 1.543(3) . ?
C29 C30 1.541(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.524(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.520(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.557(3) . ?
C33 H33 1.0000 . ?
C33 C32 1.547(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.532(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.530(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 C23 1.526(3) . ?
C22 C21 1.399(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(3) . ?
C23 C25 1.531(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C75 H75 1.0000 . ?
C75 H75A 1.0000 . ?
C75 C52 1.453(5) . ?
C75 C53 1.841(9) . ?
C75 C44 1.254(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C67 C52 1.571(6) . ?
C67 C76 1.616(6) . ?
C67 C40 1.398(7) . ?
C67 C53 1.522(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C74 1.450(5) . ?
C74 H74A 1.0000 . ?
C74 H74 1.0000 . ?
C74 C40 1.893(10) . ?
C74 C41 1.203(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C44 H44 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C72 N3 C63 115.1(2) . . ?
B2 N3 C72 125.3(2) . . ?
B2 N3 C63 119.67(18) . . ?
C39 N4 C66 119.71(18) . . ?
C38 N4 C39 122.95(17) . . ?
C38 N4 C66 117.35(18) . . ?
C5 N1 C4 113.12(15) . . ?
B1 N1 C5 125.06(16) . . ?
B1 N1 C4 120.84(15) . . ?
C17 N2 C1 122.01(14) . . ?
C17 N2 C2 117.06(14) . . ?
C2 N2 C1 119.69(14) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C70 C42 H42A 109.5 . . ?
C70 C42 H42B 109.5 . . ?
C70 C42 H42C 109.5 . . ?
C42 C70 H70 108.1 . . ?
C71 C70 C42 112.1(3) . . ?
C71 C70 H70 108.1 . . ?
C71 C70 C46 110.5(4) . . ?
C46 C70 C42 109.8(3) . . ?
C46 C70 H70 108.1 . . ?
C72 C71 C70 123.8(2) . . ?
C69 C71 C70 117.9(2) . . ?
C69 C71 C72 118.4(2) . . ?
C71 C72 N3 121.0(2) . . ?
C71 C72 C64 120.1(2) . . ?
C64 C72 N3 118.8(2) . . ?
N3 B2 C39 117.29(19) . . ?
N3 B2 C74 120.3(2) . . ?
C74 B2 C39 118.9(2) . . ?
N4 C39 B2 116.24(18) . . ?
N4 C39 C75 116.6(2) . . ?
C75 C39 B2 117.82(19) . . ?
C37 C38 N4 119.3(2) . . ?
C37 C38 C48 120.11(19) . . ?
C48 C38 N4 120.6(2) . . ?
C38 C37 C57 124.0(2) . . ?
C50 C37 C38 118.8(2) . . ?
C50 C37 C57 117.2(2) . . ?
C37 C50 H50 119.4 . . ?
C49 C50 C37 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C50 C49 H49 120.2 . . ?
C58 C49 C50 119.6(2) . . ?
C58 C49 H49 120.2 . . ?
C38 C48 C47 122.8(2) . . ?
C58 C48 C38 118.9(2) . . ?
C58 C48 C47 118.3(2) . . ?
C48 C47 H47 107.7 . . ?
C48 C47 C73 112.6(2) . . ?
C48 C47 C51 110.9(2) . . ?
C73 C47 H47 107.7 . . ?
C73 C47 C51 110.1(3) . . ?
C51 C47 H47 107.7 . . ?
C47 C73 H73A 109.5 . . ?
C47 C73 H73B 109.5 . . ?
C47 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H43C C43 H43D 106.1 . . ?
H43C C43 H43A 98.0 . . ?
H43C C43 H43B 38.8 . . ?
H43D C43 H43A 24.1 . . ?
H43D C43 H43B 98.4 . . ?
H43A C43 H43B 106.6 . . ?
C68 C43 H43C 105.6 . . ?
C68 C43 H43D 105.6 . . ?
C68 C43 H43A 129.7 . . ?
C68 C43 H43B 71.3 . . ?
C68 C43 C44 126.7(5) . . ?
C68 C43 C41 37.7(4) . . ?
C59 C43 H43C 73.2 . . ?
C59 C43 H43D 130.6 . . ?
C59 C43 H43A 106.6 . . ?
C59 C43 H43B 106.6 . . ?
C59 C43 C68 122.5(4) . . ?
C59 C43 C44 36.3(3) . . ?
C59 C43 C41 122.9(5) . . ?
C44 C43 H43C 105.6 . . ?
C44 C43 H43D 105.6 . . ?
C44 C43 H43A 86.5 . . ?
C44 C43 H43B 142.5 . . ?
C44 C43 C41 102.8(5) . . ?
C41 C43 H43C 143.3 . . ?
C41 C43 H43D 87.9 . . ?
C41 C43 H43A 106.6 . . ?
C41 C43 H43B 106.6 . . ?
C43 C68 H68A 110.1 . . ?
C43 C68 H68B 110.1 . . ?
C43 C68 C74 108.1(4) . . ?
H68A C68 H68B 108.4 . . ?
C74 C68 H68A 110.1 . . ?
C74 C68 H68B 110.1 . . ?
N4 C66 H66A 108.7 . . ?
N4 C66 H66B 108.7 . . ?
N4 C66 C62 114.2(3) . . ?
H66A C66 H66B 107.6 . . ?
C62 C66 H66A 108.7 . . ?
C62 C66 H66B 108.7 . . ?
C66 C62 H62A 108.7 . . ?
C66 C62 H62B 108.7 . . ?
C66 C62 C63 114.1(2) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
N3 C63 C62 112.8(3) . . ?
N3 C63 H63A 109.0 . . ?
N3 C63 H63B 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C72 C64 C54 123.4(2) . . ?
C65 C64 C72 118.7(2) . . ?
C65 C64 C54 117.8(2) . . ?
C64 C65 H65 119.3 . . ?
C45 C65 C64 121.4(2) . . ?
C45 C65 H65 119.3 . . ?
C65 C45 H45 120.4 . . ?
C69 C45 C65 119.3(2) . . ?
C69 C45 H45 120.4 . . ?
C71 C69 H69 119.0 . . ?
C45 C69 C71 122.1(2) . . ?
C45 C69 H69 119.0 . . ?
C70 C46 H46A 109.5 . . ?
C70 C46 H46B 109.5 . . ?
C70 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C64 C54 H54 108.0 . . ?
C64 C54 C61 111.9(2) . . ?
C64 C54 C60 110.4(2) . . ?
C61 C54 H54 108.0 . . ?
C60 C54 H54 108.0 . . ?
C60 C54 C61 110.3(3) . . ?
C54 C61 H61A 109.5 . . ?
C54 C61 H61B 109.5 . . ?
C54 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C43 C59 H59A 109.5 . . ?
C43 C59 H59B 109.5 . . ?
C43 C59 C75 110.6(4) . . ?
H59A C59 H59B 108.1 . . ?
C75 C59 H59A 109.5 . . ?
C75 C59 H59B 109.5 . . ?
C49 C58 C48 121.3(2) . . ?
C49 C58 H58 119.4 . . ?
C48 C58 H58 119.4 . . ?
C37 C57 H57 108.4 . . ?
C37 C57 C56 110.2(2) . . ?
C37 C57 C55 112.1(2) . . ?
C56 C57 H57 108.4 . . ?
C55 C57 H57 108.4 . . ?
C55 C57 C56 109.3(3) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C55 H55A 109.5 . . ?
C57 C55 H55B 109.5 . . ?
C57 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.93(19) . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.05(19) . . ?
C6 C7 H7 119.5 . . ?
C7 C6 C5 118.58(18) . . ?
C7 C6 C14 120.01(18) . . ?
C5 C6 C14 121.40(17) . . ?
C6 C5 N1 120.09(17) . . ?
C10 C5 N1 119.17(16) . . ?
C10 C5 C6 120.64(17) . . ?
N1 B1 C1 118.91(16) . . ?
N1 B1 C33 120.54(17) . . ?
C33 B1 C1 120.03(17) . . ?
N2 C1 B1 115.40(15) . . ?
N2 C1 H1 104.3 . . ?
N2 C1 C29 110.40(15) . . ?
B1 C1 H1 104.3 . . ?
C29 C1 B1 116.40(15) . . ?
C29 C1 H1 104.3 . . ?
C18 C17 N2 118.75(16) . . ?
C22 C17 N2 122.10(16) . . ?
C22 C17 C18 119.14(16) . . ?
C17 C18 C26 122.71(16) . . ?
C19 C18 C17 119.21(17) . . ?
C19 C18 C26 118.07(17) . . ?
C18 C26 H26 108.3 . . ?
C18 C26 C28 111.32(16) . . ?
C18 C26 C27 112.21(17) . . ?
C28 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C28 108.43(17) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C13 109.83(18) . . ?
C10 C11 C12 112.85(17) . . ?
C10 C11 H11 107.8 . . ?
C10 C11 C13 110.58(19) . . ?
C13 C11 H11 107.8 . . ?
C5 C10 C11 122.23(17) . . ?
C9 C10 C5 118.46(18) . . ?
C9 C10 C11 119.24(18) . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C6 C14 H14 107.1 . . ?
C6 C14 C15 111.63(19) . . ?
C15 C14 H14 107.1 . . ?
C16 C14 C6 113.8(2) . . ?
C16 C14 H14 107.1 . . ?
C16 C14 C15 109.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C29 H29 105.1 . . ?
C36 C29 C1 112.74(16) . . ?
C36 C29 H29 105.1 . . ?
C30 C29 C1 114.48(17) . . ?
C30 C29 H29 105.1 . . ?
C30 C29 C36 113.08(16) . . ?
C29 C36 H36A 108.1 . . ?
C29 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C35 C36 C29 116.84(17) . . ?
C35 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C34 C35 C36 115.91(18) . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C35 C34 C33 117.25(17) . . ?
H34A C34 H34B 107.2 . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
B1 C33 H33 106.5 . . ?
C34 C33 B1 112.43(16) . . ?
C34 C33 H33 106.5 . . ?
C32 C33 B1 113.49(16) . . ?
C32 C33 C34 110.85(18) . . ?
C32 C33 H33 106.5 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C31 C32 C33 115.54(17) . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C30 C31 C32 117.25(19) . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C29 C30 H30A 108.0 . . ?
C29 C30 H30B 108.0 . . ?
C31 C30 C29 117.36(18) . . ?
C31 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C17 C22 C23 122.65(16) . . ?
C21 C22 C17 119.32(17) . . ?
C21 C22 C23 117.96(16) . . ?
C22 C23 H23 107.3 . . ?
C22 C23 C24 111.95(16) . . ?
C22 C23 C25 111.90(15) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C25 110.69(16) . . ?
C25 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.55(18) . . ?
C20 C21 H21 119.2 . . ?
C21 C20 H20 120.5 . . ?
C19 C20 C21 119.01(17) . . ?
C19 C20 H20 120.5 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.60(18) . . ?
C20 C19 H19 119.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N2 C2 C3 114.24(16) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.19(15) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N1 C4 C3 114.77(16) . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C75 C59 105.9(3) . . ?
C39 C75 H75 106.3 . . ?
C39 C75 H75A 105.5 . . ?
C39 C75 C53 95.0(3) . . ?
C59 C75 H75 106.3 . . ?
C59 C75 H75A 96.3 . . ?
C59 C75 C53 144.5(3) . . ?
H75 C75 H75A 11.0 . . ?
C52 C75 C39 123.4(3) . . ?
C52 C75 C59 107.6(3) . . ?
C52 C75 H75 106.3 . . ?
C52 C75 H75A 114.5 . . ?
C52 C75 C53 37.7(3) . . ?
C53 C75 H75 94.5 . . ?
C53 C75 H75A 105.5 . . ?
C44 C75 C39 130.8(5) . . ?
C44 C75 C59 33.5(5) . . ?
C44 C75 H75 111.3 . . ?
C44 C75 H75A 105.5 . . ?
C44 C75 C52 74.5(5) . . ?
C44 C75 C53 112.1(6) . . ?
H67A C67 H67B 105.0 . . ?
H67A C67 H67C 100.8 . . ?
H67A C67 H67D 33.5 . . ?
H67B C67 H67C 44.4 . . ?
H67B C67 H67D 84.9 . . ?
H67C C67 H67D 104.8 . . ?
C52 C67 H67A 102.7 . . ?
C52 C67 H67B 102.7 . . ?
C52 C67 H67C 144.0 . . ?
C52 C67 H67D 81.4 . . ?
C52 C67 C76 111.3(4) . . ?
C76 C67 H67A 70.5 . . ?
C76 C67 H67B 145.9 . . ?
C76 C67 H67C 102.1 . . ?
C76 C67 H67D 102.1 . . ?
C40 C67 H67A 102.7 . . ?
C40 C67 H67B 102.7 . . ?
C40 C67 H67C 60.2 . . ?
C40 C67 H67D 134.1 . . ?
C40 C67 C52 137.7(4) . . ?
C40 C67 C76 49.0(4) . . ?
C40 C67 C53 122.9(5) . . ?
C53 C67 H67A 134.4 . . ?
C53 C67 H67B 68.0 . . ?
C53 C67 H67C 102.1 . . ?
C53 C67 H67D 102.1 . . ?
C53 C67 C52 42.6(4) . . ?
C53 C67 C76 139.6(4) . . ?
C75 C52 C67 118.5(3) . . ?
C75 C52 H52A 107.7 . . ?
C75 C52 H52B 107.7 . . ?
C67 C52 H52A 107.7 . . ?
C67 C52 H52B 107.7 . . ?
H52A C52 H52B 107.1 . . ?
C67 C76 H76A 108.7 . . ?
C67 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C74 C76 C67 114.1(3) . . ?
C74 C76 H76A 108.7 . . ?
C74 C76 H76B 108.7 . . ?
B2 C74 C68 106.2(3) . . ?
B2 C74 H74A 105.7 . . ?
B2 C74 H74 107.3 . . ?
B2 C74 C40 91.3(4) . . ?
C68 C74 H74A 105.7 . . ?
C68 C74 H74 96.9 . . ?
C68 C74 C40 144.5(3) . . ?
C76 C74 B2 126.5(4) . . ?
C76 C74 C68 105.4(3) . . ?
C76 C74 H74A 105.7 . . ?
C76 C74 H74 110.4 . . ?
C76 C74 C40 42.0(3) . . ?
H74A C74 H74 9.0 . . ?
C40 C74 H74A 98.6 . . ?
C40 C74 H74 107.3 . . ?
C41 C74 B2 129.7(5) . . ?
C41 C74 C68 34.4(6) . . ?
C41 C74 C76 71.1(6) . . ?
C41 C74 H74A 113.6 . . ?
C41 C74 H74 107.3 . . ?
C41 C74 C40 111.6(6) . . ?
C67 C40 C74 101.9(5) . . ?
C67 C40 H40A 111.4 . . ?
C67 C40 H40B 111.4 . . ?
C74 C40 H40A 111.4 . . ?
C74 C40 H40B 111.4 . . ?
H40A C40 H40B 109.2 . . ?
C75 C53 H53A 111.6 . . ?
C75 C53 H53B 111.6 . . ?
C67 C53 C75 100.8(5) . . ?
C67 C53 H53A 111.6 . . ?
C67 C53 H53B 111.6 . . ?
H53A C53 H53B 109.4 . . ?
C43 C44 H44 115.6 . . ?
C75 C44 C43 128.7(5) . . ?
C75 C44 H44 115.6 . . ?
C43 C41 H41A 104.8 . . ?
C43 C41 H41B 104.8 . . ?
C74 C41 C43 129.8(5) . . ?
C74 C41 H41A 104.8 . . ?
C74 C41 H41B 104.8 . . ?
H41A C41 H41B 105.8 . . ?

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
N3 C72 C64 C65 175.6(2) . . . . ?
N3 C72 C64 C54 -5.7(3) . . . . ?
N3 B2 C39 N4 -54.5(3) . . . . ?
N3 B2 C39 C75 160.1(3) . . . . ?
N3 B2 C74 C68 130.3(3) . . . . ?
N3 B2 C74 C76 -105.7(4) . . . . ?
N3 B2 C74 C40 -81.1(3) . . . . ?
N3 B2 C74 C41 159.1(7) . . . . ?
N4 C39 C75 C59 -75.4(3) . . . . ?
N4 C39 C75 C52 160.2(3) . . . . ?
N4 C39 C75 C53 133.6(3) . . . . ?
N4 C39 C75 C44 -101.4(6) . . . . ?
N4 C38 C37 C50 -178.44(18) . . . . ?
N4 C38 C37 C57 3.1(3) . . . . ?
N4 C38 C48 C47 -5.0(3) . . . . ?
N4 C38 C48 C58 177.42(19) . . . . ?
N4 C66 C62 C63 -44.0(4) . . . . ?
N1 C5 C10 C11 0.4(3) . . . . ?
N1 C5 C10 C9 177.40(18) . . . . ?
N1 B1 C1 N2 -52.8(2) . . . . ?
N1 B1 C1 C29 175.40(17) . . . . ?
N1 B1 C33 C34 -110.5(2) . . . . ?
N1 B1 C33 C32 122.7(2) . . . . ?
N2 C1 C29 C36 157.91(16) . . . . ?
N2 C1 C29 C30 -70.9(2) . . . . ?
N2 C17 C18 C26 -0.5(3) . . . . ?
N2 C17 C18 C19 179.64(16) . . . . ?
N2 C17 C22 C23 -5.6(3) . . . . ?
N2 C17 C22 C21 177.33(16) . . . . ?
N2 C2 C3 C4 -54.1(2) . . . . ?
C42 C70 C71 C72 119.1(3) . . . . ?
C42 C70 C71 C69 -61.0(4) . . . . ?
C70 C71 C72 N3 3.6(4) . . . . ?
C70 C71 C72 C64 -179.0(3) . . . . ?
C70 C71 C69 C45 -179.5(3) . . . . ?
C71 C72 C64 C65 -1.9(3) . . . . ?
C71 C72 C64 C54 176.8(2) . . . . ?
C72 N3 B2 C39 -177.2(2) . . . . ?
C72 N3 B2 C74 -18.4(4) . . . . ?
C72 N3 C63 C62 -108.1(2) . . . . ?
C72 C71 C69 C45 0.3(4) . . . . ?
C72 C64 C65 C45 1.1(3) . . . . ?
C72 C64 C54 C61 124.9(3) . . . . ?
C72 C64 C54 C60 -111.8(3) . . . . ?
B2 N3 C72 C71 -67.8(3) . . . . ?
B2 N3 C72 C64 114.8(3) . . . . ?
B2 N3 C63 C62 72.0(3) . . . . ?
B2 C39 C75 C59 69.9(3) . . . . ?
B2 C39 C75 C52 -54.5(5) . . . . ?
B2 C39 C75 C53 -81.1(3) . . . . ?
B2 C39 C75 C44 44.0(7) . . . . ?
B2 C74 C40 C67 -92.2(4) . . . . ?
B2 C74 C41 C43 6.5(15) . . . . ?
C39 N4 C38 C37 110.9(3) . . . . ?
C39 N4 C38 C48 -69.6(3) . . . . ?
C39 N4 C66 C62 70.8(4) . . . . ?
C39 B2 C74 C68 -71.3(3) . . . . ?
C39 B2 C74 C76 52.7(5) . . . . ?
C39 B2 C74 C40 77.3(3) . . . . ?
C39 B2 C74 C41 -42.5(9) . . . . ?
C39 C75 C52 C67 16.1(6) . . . . ?
C39 C75 C53 C67 86.9(4) . . . . ?
C39 C75 C44 C43 -11.2(12) . . . . ?
C38 N4 C39 B2 -177.5(2) . . . . ?
C38 N4 C39 C75 -31.6(4) . . . . ?
C38 N4 C66 C62 -109.1(3) . . . . ?
C38 C37 C50 C49 0.2(3) . . . . ?
C38 C37 C57 C56 110.4(3) . . . . ?
C38 C37 C57 C55 -127.6(3) . . . . ?
C38 C48 C47 C73 120.8(3) . . . . ?
C38 C48 C47 C51 -115.3(2) . . . . ?
C38 C48 C58 C49 1.9(3) . . . . ?
C37 C38 C48 C47 174.5(2) . . . . ?
C37 C38 C48 C58 -3.1(3) . . . . ?
C37 C50 C49 C58 -1.4(3) . . . . ?
C50 C37 C57 C56 -68.2(3) . . . . ?
C50 C37 C57 C55 53.8(3) . . . . ?
C50 C49 C58 C48 0.3(3) . . . . ?
C48 C38 C37 C50 2.0(3) . . . . ?
C48 C38 C37 C57 -176.5(2) . . . . ?
C47 C48 C58 C49 -175.8(2) . . . . ?
C43 C68 C74 B2 83.1(3) . . . . ?
C43 C68 C74 C76 -53.2(4) . . . . ?
C43 C68 C74 C40 -33.4(6) . . . . ?
C43 C68 C74 C41 -55.9(6) . . . . ?
C43 C59 C75 C39 -86.2(3) . . . . ?
C43 C59 C75 C52 47.5(4) . . . . ?
C43 C59 C75 C53 37.6(6) . . . . ?
C43 C59 C75 C44 56.9(6) . . . . ?
C68 C43 C59 C75 73.2(6) . . . . ?
C68 C43 C44 C75 -15.5(12) . . . . ?
C68 C43 C41 C74 -83.9(11) . . . . ?
C68 C74 C40 C67 28.5(8) . . . . ?
C68 C74 C41 C43 61.5(9) . . . . ?
C66 N4 C39 B2 2.5(4) . . . . ?
C66 N4 C39 C75 148.4(3) . . . . ?
C66 N4 C38 C37 -69.2(4) . . . . ?
C66 N4 C38 C48 110.4(3) . . . . ?
C66 C62 C63 N3 -46.5(4) . . . . ?
C63 N3 C72 C71 112.3(3) . . . . ?
C63 N3 C72 C64 -65.1(3) . . . . ?
C63 N3 B2 C39 2.7(4) . . . . ?
C63 N3 B2 C74 161.4(3) . . . . ?
C64 C65 C45 C69 0.4(3) . . . . ?
C65 C64 C54 C61 -56.3(3) . . . . ?
C65 C64 C54 C60 67.0(4) . . . . ?
C65 C45 C69 C71 -1.1(4) . . . . ?
C69 C71 C72 N3 -176.2(2) . . . . ?
C69 C71 C72 C64 1.2(4) . . . . ?
C46 C70 C71 C72 -118.1(3) . . . . ?
C46 C70 C71 C69 61.7(4) . . . . ?
C54 C64 C65 C45 -177.7(2) . . . . ?
C59 C43 C68 C74 -70.7(6) . . . . ?
C59 C43 C44 C75 81.2(9) . . . . ?
C59 C43 C41 C74 18.2(13) . . . . ?
C59 C75 C52 C67 -107.6(4) . . . . ?
C59 C75 C53 C67 -39.7(7) . . . . ?
C59 C75 C44 C43 -60.9(9) . . . . ?
C58 C48 C47 C73 -61.6(3) . . . . ?
C58 C48 C47 C51 62.3(3) . . . . ?
C57 C37 C50 C49 178.8(2) . . . . ?
C8 C7 C6 C5 1.5(3) . . . . ?
C8 C7 C6 C14 -177.9(2) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C7 C6 C5 N1 -178.37(19) . . . . ?
C7 C6 C5 C10 -2.2(3) . . . . ?
C7 C6 C14 C15 -99.1(3) . . . . ?
C7 C6 C14 C16 25.7(3) . . . . ?
C6 C5 C10 C11 -175.87(19) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C5 N1 B1 C1 -170.76(16) . . . . ?
C5 N1 B1 C33 1.0(3) . . . . ?
C5 N1 C4 C3 -120.28(17) . . . . ?
C5 C6 C14 C15 81.4(3) . . . . ?
C5 C6 C14 C16 -153.8(2) . . . . ?
C5 C10 C9 C8 0.5(3) . . . . ?
B1 N1 C5 C6 -100.5(2) . . . . ?
B1 N1 C5 C10 83.3(2) . . . . ?
B1 N1 C4 C3 70.5(2) . . . . ?
B1 C1 C29 C36 -68.0(2) . . . . ?
B1 C1 C29 C30 63.1(2) . . . . ?
B1 C33 C32 C31 22.9(3) . . . . ?
C1 N2 C17 C18 122.74(18) . . . . ?
C1 N2 C17 C22 -58.5(2) . . . . ?
C1 N2 C2 C3 70.7(2) . . . . ?
C1 B1 C33 C34 61.2(2) . . . . ?
C1 B1 C33 C32 -65.7(2) . . . . ?
C1 C29 C36 C35 84.4(2) . . . . ?
C1 C29 C30 C31 -29.1(2) . . . . ?
C17 N2 C1 B1 174.11(16) . . . . ?
C17 N2 C1 C29 -51.3(2) . . . . ?
C17 N2 C2 C3 -96.84(19) . . . . ?
C17 C18 C26 C28 111.3(2) . . . . ?
C17 C18 C26 C27 -126.92(19) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
C17 C22 C23 C24 114.74(19) . . . . ?
C17 C22 C23 C25 -120.34(19) . . . . ?
C17 C22 C21 C20 4.0(3) . . . . ?
C18 C17 C22 C23 173.10(16) . . . . ?
C18 C17 C22 C21 -4.0(3) . . . . ?
C26 C18 C19 C20 -177.44(18) . . . . ?
C12 C11 C10 C5 -139.2(2) . . . . ?
C12 C11 C10 C9 43.8(3) . . . . ?
C11 C10 C9 C8 177.6(2) . . . . ?
C9 C8 C7 C6 0.1(4) . . . . ?
C14 C6 C5 N1 1.1(3) . . . . ?
C14 C6 C5 C10 177.31(19) . . . . ?
C29 C36 C35 C34 -62.3(3) . . . . ?
C36 C29 C30 C31 101.9(2) . . . . ?
C36 C35 C34 C33 62.4(3) . . . . ?
C35 C34 C33 B1 -80.1(2) . . . . ?
C35 C34 C33 C32 48.1(2) . . . . ?
C34 C33 C32 C31 -104.7(2) . . . . ?
C33 B1 C1 N2 135.40(18) . . . . ?
C33 B1 C1 C29 3.6(3) . . . . ?
C33 C32 C31 C30 62.2(3) . . . . ?
C32 C31 C30 C29 -60.2(3) . . . . ?
C30 C29 C36 C35 -47.4(3) . . . . ?
C22 C17 C18 C26 -179.31(16) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
C22 C21 C20 C19 -0.7(3) . . . . ?
C23 C22 C21 C20 -173.24(17) . . . . ?
C21 C22 C23 C24 -68.2(2) . . . . ?
C21 C22 C23 C25 56.8(2) . . . . ?
C21 C20 C19 C18 -2.5(3) . . . . ?
C19 C18 C26 C28 -68.8(2) . . . . ?
C19 C18 C26 C27 52.9(2) . . . . ?
C2 N2 C1 B1 7.2(2) . . . . ?
C2 N2 C1 C29 141.77(17) . . . . ?
C2 N2 C17 C18 -70.0(2) . . . . ?
C2 N2 C17 C22 108.69(19) . . . . ?
C2 C3 C4 N1 -34.9(2) . . . . ?
C4 N1 C5 C6 90.8(2) . . . . ?
C4 N1 C5 C10 -85.5(2) . . . . ?
C4 N1 B1 C1 -2.8(3) . . . . ?
C4 N1 B1 C33 168.91(17) . . . . ?
C13 C11 C10 C5 97.4(2) . . . . ?
C13 C11 C10 C9 -79.6(2) . . . . ?
C67 C76 C74 B2 -13.0(6) . . . . ?
C67 C76 C74 C68 111.3(4) . . . . ?
C67 C76 C74 C40 -51.6(4) . . . . ?
C67 C76 C74 C41 112.9(5) . . . . ?
C52 C75 C53 C67 -55.4(5) . . . . ?
C52 C75 C44 C43 109.8(8) . . . . ?
C52 C67 C76 C74 -65.5(5) . . . . ?
C52 C67 C40 C74 33.9(9) . . . . ?
C52 C67 C53 C75 43.4(4) . . . . ?
C76 C67 C52 C75 65.1(5) . . . . ?
C76 C67 C40 C74 -42.2(4) . . . . ?
C76 C67 C53 C75 -19.8(8) . . . . ?
C76 C74 C40 C67 57.7(4) . . . . ?
C76 C74 C41 C43 -115.7(10) . . . . ?
C74 B2 C39 N4 146.5(3) . . . . ?
C74 B2 C39 C75 1.0(4) . . . . ?
C40 C67 C52 C75 13.3(10) . . . . ?
C40 C67 C76 C74 70.1(5) . . . . ?
C40 C67 C53 C75 -83.4(7) . . . . ?
C40 C74 C41 C43 -104.7(10) . . . . ?
C53 C75 C52 C67 63.0(5) . . . . ?
C53 C75 C44 C43 107.1(9) . . . . ?
C53 C67 C52 C75 -76.5(5) . . . . ?
C53 C67 C76 C74 -25.1(9) . . . . ?
C53 C67 C40 C74 87.6(7) . . . . ?
C44 C43 C68 C74 -26.6(6) . . . . ?
C44 C43 C59 C75 -36.1(4) . . . . ?
C44 C43 C41 C74 51.3(11) . . . . ?
C44 C75 C52 C67 -112.9(5) . . . . ?
C44 C75 C53 C67 -51.1(5) . . . . ?
C41 C43 C68 C74 32.5(4) . . . . ?
C41 C43 C59 C75 28.0(6) . . . . ?
C41 C43 C44 C75 -48.1(10) . . . . ?
C41 C74 C40 C67 41.9(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_mo_gk_9bbnexp_0m_a  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.79 eA-3  
RESPONSE: It is close to methyl C15, tried to model disorders but
refinement is unstable
;
_vrf_PLAT213_mo_gk_9bbnexp_0m_a  
;
PROBLEM: Atom C62             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: This could be disorder of C62 atom of 7 membered ring/This is
from disorder C atom of 9-BBN/disorder C66 atom of methyl group
;
_vrf_PLAT410_mo_gk_9bbnexp_0m_a  
;
PROBLEM: Short Intra H...H Contact  H1       ..H23      .       1.85 Ang.  
RESPONSE: Hydrognes are added by riding model
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_aj_bhcl2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2102133'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H41 B Cl2 N2'
_chemical_formula_sum            'C28 H41 B Cl2 N2'
_chemical_formula_weight         487.34
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3971(15)
_cell_length_b                   18.854(3)
_cell_length_c                   13.6858(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.734(4)
_cell_angle_gamma                90.00
_cell_volume                     2651.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.90
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1293 before and 0.0772 after correction. The Ratio of minimum to maximum transmission is 0.9105. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            228033
_diffrn_reflns_theta_full        36.95
_diffrn_reflns_theta_max         36.95
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12139
_reflns_number_total             13370
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         13370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.057
_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)+(0.0511P)²+0.6569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0943
_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:
 C2(H2), C8(H8), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C14(H14a,H14b,H14c), C22(H22a,H22b,H22c),
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.326842(14) 0.682137(8) 0.521748(11) 0.01417(3) Uani 1 1 d . . .
Cl2 Cl 0.509852(16) 0.706778(8) 0.367142(10) 0.01465(3) Uani 1 1 d . . .
N1 N 0.58698(5) 0.78372(3) 0.60192(4) 0.00915(7) Uani 1 1 d . . .
N2 N 0.64684(5) 0.67149(3) 0.65905(3) 0.00914(7) Uani 1 1 d . . .
C1 C 0.18666(7) 0.83857(4) 0.59198(7) 0.02198(13) Uani 1 1 d . . .
H1A H 0.1491 0.8847 0.5704 0.033 Uiso 1 1 calc R . .
H1B H 0.1458 0.8210 0.6473 0.033 Uiso 1 1 calc R . .
H1C H 0.1711 0.8048 0.5370 0.033 Uiso 1 1 calc R . .
C2 C 0.33341(6) 0.84672(3) 0.62518(5) 0.01423(10) Uani 1 1 d . . .
H2 H 0.3681 0.8010 0.6554 0.017 Uiso 1 1 calc R . .
C3 C 0.40620(6) 0.86457(3) 0.54010(4) 0.01091(9) Uani 1 1 d . . .
C4 C 0.52757(5) 0.83516(3) 0.52985(4) 0.00932(8) Uani 1 1 d . . .
C5 C 0.58552(5) 0.71339(3) 0.58693(4) 0.00832(8) Uani 1 1 d . . .
C6 C 0.68970(5) 0.59974(3) 0.64216(4) 0.00944(8) Uani 1 1 d . . .
C7 C 0.81031(6) 0.59187(3) 0.60890(4) 0.01083(8) Uani 1 1 d . . .
C8 C 0.88856(6) 0.65394(3) 0.57848(5) 0.01368(9) Uani 1 1 d . . .
H8 H 0.8440 0.6986 0.5942 0.016 Uiso 1 1 calc R . .
C9 C 1.02668(7) 0.65517(4) 0.63626(7) 0.02440(15) Uani 1 1 d . . .
H9A H 1.0225 0.6582 0.7072 0.037 Uiso 1 1 calc R . .
H9B H 1.0735 0.6964 0.6160 0.037 Uiso 1 1 calc R . .
H9C H 1.0724 0.6117 0.6226 0.037 Uiso 1 1 calc R . .
C10 C 0.79053(6) 0.46454(3) 0.62853(5) 0.01384(10) Uani 1 1 d . . .
H10 H 0.8250 0.4182 0.6237 0.017 Uiso 1 1 calc R . .
C11 C 0.67153(6) 0.47365(3) 0.66159(5) 0.01278(9) Uani 1 1 d . . .
H11 H 0.6251 0.4333 0.6789 0.015 Uiso 1 1 calc R . .
C12 C 0.61909(6) 0.54137(3) 0.66979(4) 0.01038(8) Uani 1 1 d . . .
C13 C 0.85905(6) 0.52309(3) 0.60255(5) 0.01347(9) Uani 1 1 d . . .
H13 H 0.9403 0.5164 0.5801 0.016 Uiso 1 1 calc R . .
C14 C 0.89035(9) 0.65253(4) 0.46687(6) 0.02411(14) Uani 1 1 d . . .
H14A H 0.9301 0.6082 0.4490 0.036 Uiso 1 1 calc R . .
H14B H 0.9411 0.6928 0.4483 0.036 Uiso 1 1 calc R . .
H14C H 0.8011 0.6557 0.4318 0.036 Uiso 1 1 calc R . .
C15 C 0.69449(6) 0.69531(3) 0.76118(4) 0.01289(9) Uani 1 1 d . . .
H15A H 0.7908 0.6972 0.7716 0.015 Uiso 1 1 calc R . .
H15B H 0.6675 0.6608 0.8087 0.015 Uiso 1 1 calc R . .
C16 C 0.64103(7) 0.76770(3) 0.78008(4) 0.01418(10) Uani 1 1 d . . .
H16A H 0.6878 0.7878 0.8423 0.017 Uiso 1 1 calc R . .
H16B H 0.5474 0.7644 0.7856 0.017 Uiso 1 1 calc R . .
C17 C 0.66072(6) 0.81396(3) 0.69315(4) 0.01325(10) Uani 1 1 d . . .
H17A H 0.6300 0.8627 0.7033 0.016 Uiso 1 1 calc R . .
H17B H 0.7544 0.8162 0.6874 0.016 Uiso 1 1 calc R . .
C18 C 0.60058(6) 0.85971(3) 0.45791(4) 0.01101(9) Uani 1 1 d . . .
C19 C 0.54491(6) 0.91149(3) 0.39165(5) 0.01419(10) Uani 1 1 d . . .
H19 H 0.5918 0.9282 0.3419 0.017 Uiso 1 1 calc R . .
C20 C 0.42239(7) 0.93897(3) 0.39715(5) 0.01566(10) Uani 1 1 d . . .
H20 H 0.3848 0.9731 0.3502 0.019 Uiso 1 1 calc R . .
C21 C 0.35502(6) 0.91632(3) 0.47153(5) 0.01445(10) Uani 1 1 d . . .
H21 H 0.2723 0.9364 0.4761 0.017 Uiso 1 1 calc R . .
C22 C 0.35508(8) 0.90494(4) 0.70503(6) 0.02151(13) Uani 1 1 d . . .
H22A H 0.4484 0.9097 0.7290 0.032 Uiso 1 1 calc R . .
H22B H 0.3097 0.8920 0.7602 0.032 Uiso 1 1 calc R . .
H22C H 0.3209 0.9501 0.6767 0.032 Uiso 1 1 calc R . .
C23 C 0.74039(6) 0.83688(4) 0.45684(5) 0.01491(10) Uani 1 1 d . . .
H23 H 0.7547 0.7912 0.4940 0.018 Uiso 1 1 calc R . .
C24 C 0.83071(7) 0.89312(5) 0.51275(6) 0.02453(14) Uani 1 1 d . . .
H24A H 0.8200 0.9382 0.4768 0.037 Uiso 1 1 calc R . .
H24B H 0.9213 0.8774 0.5178 0.037 Uiso 1 1 calc R . .
H24C H 0.8083 0.8996 0.5792 0.037 Uiso 1 1 calc R . .
C25 C 0.77567(7) 0.82514(4) 0.35314(5) 0.01898(12) Uani 1 1 d . . .
H25A H 0.7194 0.7882 0.3191 0.028 Uiso 1 1 calc R . .
H25B H 0.8668 0.8102 0.3587 0.028 Uiso 1 1 calc R . .
H25C H 0.7633 0.8694 0.3154 0.028 Uiso 1 1 calc R . .
C26 C 0.48846(6) 0.54882(3) 0.70522(4) 0.01225(9) Uani 1 1 d . . .
H26 H 0.4660 0.6004 0.7057 0.015 Uiso 1 1 calc R . .
C27 C 0.38083(6) 0.51038(4) 0.63550(5) 0.01717(11) Uani 1 1 d . . .
H27A H 0.3821 0.5261 0.5674 0.026 Uiso 1 1 calc R . .
H27B H 0.2960 0.5214 0.6547 0.026 Uiso 1 1 calc R . .
H27C H 0.3957 0.4591 0.6399 0.026 Uiso 1 1 calc R . .
C28 C 0.49479(7) 0.52003(4) 0.81067(5) 0.01938(12) Uani 1 1 d . . .
H28A H 0.5186 0.4697 0.8119 0.029 Uiso 1 1 calc R . .
H28B H 0.4096 0.5255 0.8321 0.029 Uiso 1 1 calc R . .
H28C H 0.5602 0.5465 0.8554 0.029 Uiso 1 1 calc R . .
B1 B 0.49770(6) 0.67262(3) 0.49384(5) 0.01066(9) Uani 1 1 d . . .
H1 H 0.5207(11) 0.6165(6) 0.4940(8) 0.016(2) 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
Cl1 B1 1.8814(7) . ?
Cl2 B1 1.8719(7) . ?
N1 C4 1.4527(7) . ?
N1 C5 1.3414(7) . ?
N1 C17 1.4769(8) . ?
N2 C5 1.3468(7) . ?
N2 C6 1.4537(7) . ?
N2 C15 1.4801(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5322(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.5196(9) . ?
C2 C22 1.5412(10) . ?
C3 C4 1.4048(8) . ?
C3 C21 1.4014(8) . ?
C4 C18 1.4095(8) . ?
C5 B1 1.6414(8) . ?
C6 C7 1.4054(8) . ?
C6 C12 1.4062(8) . ?
C7 C8 1.5190(9) . ?
C7 C13 1.3998(8) . ?
C8 H8 1.0000 . ?
C8 C9 1.5308(10) . ?
C8 C14 1.5306(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.3911(9) . ?
C10 C13 1.3891(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.3996(8) . ?
C12 C26 1.5164(9) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5107(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5139(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.3967(8) . ?
C18 C23 1.5182(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.3878(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.3877(10) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5405(10) . ?
C23 C25 1.5349(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.5375(9) . ?
C26 C28 1.5340(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 H1 1.084(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C17 115.39(5) . . ?
C5 N1 C4 124.22(5) . . ?
C5 N1 C17 120.21(5) . . ?
C5 N2 C6 123.49(5) . . ?
C5 N2 C15 124.57(5) . . ?
C6 N2 C15 111.46(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.5 . . ?
C1 C2 C22 108.27(6) . . ?
C3 C2 C1 112.60(6) . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C22 110.45(5) . . ?
C22 C2 H2 108.5 . . ?
C4 C3 C2 123.27(5) . . ?
C21 C3 C2 118.99(5) . . ?
C21 C3 C4 117.60(5) . . ?
C3 C4 N1 119.44(5) . . ?
C3 C4 C18 121.83(5) . . ?
C18 C4 N1 118.36(5) . . ?
N1 C5 N2 118.34(5) . . ?
N1 C5 B1 125.00(5) . . ?
N2 C5 B1 116.09(5) . . ?
C7 C6 N2 117.37(5) . . ?
C7 C6 C12 122.18(5) . . ?
C12 C6 N2 120.02(5) . . ?
C6 C7 C8 123.29(5) . . ?
C13 C7 C6 117.85(5) . . ?
C13 C7 C8 118.85(5) . . ?
C7 C8 H8 107.8 . . ?
C7 C8 C9 111.69(5) . . ?
C7 C8 C14 110.39(6) . . ?
C9 C8 H8 107.8 . . ?
C14 C8 H8 107.8 . . ?
C14 C8 C9 111.29(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 120.0 . . ?
C13 C10 H10 120.0 . . ?
C13 C10 C11 120.08(5) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.02(6) . . ?
C12 C11 H11 119.5 . . ?
C6 C12 C26 122.89(5) . . ?
C11 C12 C6 117.82(5) . . ?
C11 C12 C26 119.28(5) . . ?
C7 C13 H13 119.5 . . ?
C10 C13 C7 121.05(6) . . ?
C10 C13 H13 119.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 C16 110.90(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C15 C16 C17 106.78(5) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
N1 C17 C16 109.10(5) . . ?
N1 C17 H17A 109.9 . . ?
N1 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C4 C18 C23 122.11(5) . . ?
C19 C18 C4 117.96(5) . . ?
C19 C18 C23 119.66(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.27(6) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.64(6) . . ?
C21 C20 H20 120.2 . . ?
C3 C21 H21 119.2 . . ?
C20 C21 C3 121.52(6) . . ?
C20 C21 H21 119.2 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 108.21(6) . . ?
C18 C23 C25 114.41(5) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 110.20(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C26 H26 108.3 . . ?
C12 C26 C27 111.14(5) . . ?
C12 C26 C28 110.82(5) . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C28 C26 C27 109.89(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 B1 H1 107.9(6) . . ?
Cl2 B1 Cl1 110.72(3) . . ?
Cl2 B1 H1 107.0(6) . . ?
C5 B1 Cl1 103.24(4) . . ?
C5 B1 Cl2 116.74(4) . . ?
C5 B1 H1 111.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C18 C19 -177.22(5) . . . . ?
N1 C4 C18 C23 -3.08(8) . . . . ?
N1 C5 B1 Cl1 -70.40(6) . . . . ?
N1 C5 B1 Cl2 51.31(7) . . . . ?
N2 C5 B1 Cl1 100.74(5) . . . . ?
N2 C5 B1 Cl2 -137.55(5) . . . . ?
N2 C6 C7 C8 -7.58(8) . . . . ?
N2 C6 C7 C13 173.28(5) . . . . ?
N2 C6 C12 C11 -173.46(5) . . . . ?
N2 C6 C12 C26 8.10(8) . . . . ?
N2 C15 C16 C17 -47.48(7) . . . . ?
C1 C2 C3 C4 -139.76(6) . . . . ?
C1 C2 C3 C21 44.62(8) . . . . ?
C2 C3 C4 N1 1.55(8) . . . . ?
C2 C3 C4 C18 -171.34(5) . . . . ?
C2 C3 C21 C20 174.64(6) . . . . ?
C3 C4 C18 C19 -4.26(8) . . . . ?
C3 C4 C18 C23 169.89(5) . . . . ?
C4 N1 C5 N2 178.53(5) . . . . ?
C4 N1 C5 B1 -10.51(9) . . . . ?
C4 N1 C17 C16 143.21(5) . . . . ?
C4 C3 C21 C20 -1.23(9) . . . . ?
C4 C18 C19 C20 1.04(9) . . . . ?
C4 C18 C23 C24 -94.66(7) . . . . ?
C4 C18 C23 C25 142.09(6) . . . . ?
C5 N1 C4 C3 101.17(7) . . . . ?
C5 N1 C4 C18 -85.69(7) . . . . ?
C5 N1 C17 C16 -41.28(7) . . . . ?
C5 N2 C6 C7 83.58(7) . . . . ?
C5 N2 C6 C12 -103.76(7) . . . . ?
C5 N2 C15 C16 11.98(8) . . . . ?
C6 N2 C5 N1 -159.07(5) . . . . ?
C6 N2 C5 B1 29.17(8) . . . . ?
C6 N2 C15 C16 -175.75(5) . . . . ?
C6 C7 C8 C9 124.64(7) . . . . ?
C6 C7 C8 C14 -110.98(7) . . . . ?
C6 C7 C13 C10 -0.16(9) . . . . ?
C6 C12 C26 C27 117.92(6) . . . . ?
C6 C12 C26 C28 -119.58(6) . . . . ?
C7 C6 C12 C11 -1.15(8) . . . . ?
C7 C6 C12 C26 -179.60(5) . . . . ?
C8 C7 C13 C10 -179.33(6) . . . . ?
C10 C11 C12 C6 0.91(9) . . . . ?
C10 C11 C12 C26 179.41(6) . . . . ?
C11 C10 C13 C7 -0.07(10) . . . . ?
C11 C12 C26 C27 -60.50(7) . . . . ?
C11 C12 C26 C28 62.00(7) . . . . ?
C12 C6 C7 C8 179.92(5) . . . . ?
C12 C6 C7 C13 0.79(8) . . . . ?
C13 C7 C8 C9 -56.24(8) . . . . ?
C13 C7 C8 C14 68.14(7) . . . . ?
C13 C10 C11 C12 -0.32(9) . . . . ?
C15 N2 C5 N1 12.30(8) . . . . ?
C15 N2 C5 B1 -159.46(5) . . . . ?
C15 N2 C6 C7 -88.79(6) . . . . ?
C15 N2 C6 C12 83.88(6) . . . . ?
C15 C16 C17 N1 61.57(6) . . . . ?
C17 N1 C4 C3 -83.53(7) . . . . ?
C17 N1 C4 C18 89.61(6) . . . . ?
C17 N1 C5 N2 3.44(8) . . . . ?
C17 N1 C5 B1 174.40(5) . . . . ?
C18 C19 C20 C21 1.94(10) . . . . ?
C19 C18 C23 C24 79.39(7) . . . . ?
C19 C18 C23 C25 -43.87(8) . . . . ?
C19 C20 C21 C3 -1.85(10) . . . . ?
C21 C3 C4 N1 177.22(5) . . . . ?
C21 C3 C4 C18 4.33(8) . . . . ?
C22 C2 C3 C4 99.07(7) . . . . ?
C22 C2 C3 C21 -76.55(7) . . . . ?
C23 C18 C19 C20 -173.25(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
