# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2048205'
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
pt@jmsu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H54 B N3'
_chemical_formula_sum            'C51 H54 B N3'
_chemical_formula_weight         719.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.4761(18)
_cell_length_b                   32.994(3)
_cell_length_c                   18.0610(18)
_cell_angle_alpha                90
_cell_angle_beta                 87.00
_cell_angle_gamma                90
_cell_volume                     9209.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7139
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42064
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3589
_reflns_number_total             7463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      0.927
_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)+(0.0889P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C2 \\sim C37A-C2
 with sigma of 0.02
 C1-C37 \\sim C37-C36
 with sigma of 0.02
 C36-C2 \\sim C36A-C2
 with sigma of 0.02
3. Rigid bond restraints
 C2, C36, C2, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
 C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
 C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
4. Uiso/Uaniso restraints and constraints
C2 \\sim C36 \\sim C2 \\sim C37: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
C2 \\sim C3: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(C2) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C36A, C1A, C37A, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C36, C1, C37, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C16(H16), C19(H19), C24(H24), C26(H26),
 C27(H27), C28(H28), C31(H31), C33(H33), C38(H38), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C49(H49A,H49B,H49C), C1A(H1AA,H1AB,H1AC), C36A(H36D,H36E,H36F), C37A(H37D,H37E,
 H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47200(14) 0.07070(6) 0.37384(11) 0.0347(5) Uani 1 1 d . . . . .
N3 N 0.33233(14) 0.06068(6) 0.30977(12) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.37123(15) 0.13168(6) 0.36031(12) 0.0353(5) Uani 1 1 d . . . . .
C1 C 0.1721(4) 0.30131(14) 0.4026(4) 0.078(2) Uani 0.700(7) 1 d D . P A 1
H1A H 0.209272 0.297867 0.444474 0.117 Uiso 0.700(7) 1 calc R U P A 1
H1B H 0.129197 0.322487 0.414403 0.117 Uiso 0.700(7) 1 calc R U P A 1
H1C H 0.207618 0.309165 0.358390 0.117 Uiso 0.700(7) 1 calc R U P A 1
C2 C 0.1240(2) 0.25976(9) 0.38726(17) 0.0531(7) Uani 1 1 d D U . . .
C3 C 0.1883(2) 0.22515(8) 0.38154(16) 0.0466(7) Uani 1 1 d . U . . .
C4 C 0.1601(2) 0.18443(8) 0.38379(16) 0.0454(8) Uani 1 1 d . . . . .
H4 H 0.099719 0.179338 0.390197 0.054 Uiso 1 1 calc R U . . .
C5 C 0.21517(19) 0.15172(8) 0.37720(16) 0.0421(7) Uani 1 1 d . . . . .
H5 H 0.193466 0.124785 0.379060 0.051 Uiso 1 1 calc R U . . .
C6 C 0.30306(19) 0.15917(8) 0.36778(14) 0.0369(7) Uani 1 1 d . . . . .
C7 C 0.25929(18) 0.06402(7) 0.26450(14) 0.0363(7) Uani 1 1 d . . . . .
C8 C 0.22466(19) 0.09835(8) 0.23078(14) 0.0402(7) Uani 1 1 d . . . . .
H8 H 0.247880 0.124480 0.239392 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1563(2) 0.09374(9) 0.18483(15) 0.0433(7) Uani 1 1 d . . . . .
H9 H 0.134007 0.117247 0.162182 0.052 Uiso 1 1 calc R U . . .
C10 C 0.11760(19) 0.05555(8) 0.16975(15) 0.0426(7) Uani 1 1 d . . . . .
C11 C 0.0780(2) 0.06180(11) 0.03681(17) 0.0663(10) Uani 1 1 d . . . . .
H11A H 0.105689 0.088503 0.034853 0.100 Uiso 1 1 calc R U . . .
H11B H 0.030326 0.061351 0.003133 0.100 Uiso 1 1 calc R U . . .
H11C H 0.120497 0.040983 0.021744 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2556(3) -0.11689(13) 0.4103(3) 0.1018(15) Uani 1 1 d . . . . .
H12A H 0.250844 -0.145888 0.421506 0.153 Uiso 1 1 calc R U . . .
H12B H 0.204931 -0.108150 0.384134 0.153 Uiso 1 1 calc R U . . .
H12C H 0.258593 -0.101570 0.456549 0.153 Uiso 1 1 calc R U . . .
C13 C 0.3381(2) -0.10915(8) 0.36098(18) 0.0564(8) Uani 1 1 d . U . . .
C14 C 0.4131(3) -0.12406(11) 0.4079(2) 0.0833(12) Uani 1 1 d . U . . .
H14A H 0.409205 -0.110737 0.456425 0.125 Uiso 1 1 calc R U . . .
H14B H 0.468651 -0.117384 0.382231 0.125 Uiso 1 1 calc R U . . .
H14C H 0.408790 -0.153481 0.414565 0.125 Uiso 1 1 calc R U . . .
C15 C 0.3421(2) -0.06275(8) 0.34467(16) 0.0432(7) Uani 1 1 d . . . . .
C16 C 0.27827(19) -0.04545(7) 0.30164(15) 0.0406(7) Uani 1 1 d . . . . .
H16 H 0.235633 -0.062311 0.281490 0.049 Uiso 1 1 calc R U . . .
C17 C 0.27705(18) -0.00352(8) 0.28827(14) 0.0399(7) Uani 1 1 d . . . . .
C18 C 0.22443(18) 0.02556(8) 0.25001(14) 0.0382(7) Uani 1 1 d . . . . .
C19 C 0.15365(18) 0.02182(9) 0.20301(14) 0.0426(7) Uani 1 1 d . . . . .
H19 H 0.130471 -0.004288 0.194128 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0273(2) 0.08452(11) 0.1338(2) 0.0695(10) Uani 1 1 d . . . . .
H20A H -0.053074 0.079234 0.183579 0.104 Uiso 1 1 calc R U . . .
H20B H -0.072108 0.082673 0.097562 0.104 Uiso 1 1 calc R U . . .
H20C H -0.001971 0.111752 0.132195 0.104 Uiso 1 1 calc R U . . .
C21 C -0.0005(2) 0.01212(10) 0.1164(2) 0.0653(10) Uani 1 1 d . . . . .
H21A H 0.040740 -0.008323 0.097097 0.098 Uiso 1 1 calc R U . . .
H21B H -0.050595 0.012842 0.085445 0.098 Uiso 1 1 calc R U . . .
H21C H -0.019598 0.005205 0.167440 0.098 Uiso 1 1 calc R U . . .
C22 C 0.48398(19) 0.02934(8) 0.38019(15) 0.0394(7) Uani 1 1 d . . . . .
C23 C 0.41031(18) 0.00312(8) 0.36154(15) 0.0379(7) Uani 1 1 d . . . . .
C24 C 0.4073(2) -0.03889(8) 0.37275(16) 0.0425(7) Uani 1 1 d . . . . .
H24 H 0.450744 -0.051448 0.400131 0.051 Uiso 1 1 calc R U . . .
C25 C 0.34342(18) 0.01964(7) 0.32167(14) 0.0349(6) Uani 1 1 d . . . . .
C26 C 0.56458(19) 0.01391(8) 0.39665(17) 0.0474(8) Uani 1 1 d . . . . .
H26 H 0.571873 -0.014503 0.402183 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6333(2) 0.03931(9) 0.40492(18) 0.0499(8) Uani 1 1 d . . . . .
H27 H 0.687454 0.028846 0.418418 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6230(2) 0.07978(9) 0.39355(16) 0.0464(8) Uani 1 1 d . . . . .
H28 H 0.671238 0.097318 0.397386 0.056 Uiso 1 1 calc R U . . .
C29 C 0.54231(18) 0.09634(8) 0.37618(14) 0.0380(7) Uani 1 1 d . . . . .
C30 C 0.52970(19) 0.13925(8) 0.36553(14) 0.0383(7) Uani 1 1 d . . . . .
C31 C 0.5959(2) 0.16844(8) 0.36461(14) 0.0419(7) Uani 1 1 d . . . . .
H31 H 0.653997 0.159295 0.366184 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5812(2) 0.20957(9) 0.36154(15) 0.0463(8) Uani 1 1 d . . . . .
C33 C 0.4954(2) 0.22345(8) 0.35978(15) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.484122 0.251745 0.358880 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4267(2) 0.19617(7) 0.35933(14) 0.0386(7) Uani 1 1 d . . . . .
C35 C 0.44607(19) 0.15433(7) 0.35883(14) 0.0350(7) Uani 1 1 d . . . . .
C36 C 0.0649(4) 0.25368(17) 0.4547(3) 0.0677(17) Uani 0.700(7) 1 d D U P A 1
H36A H 0.099371 0.250704 0.498334 0.102 Uiso 0.700(7) 1 calc R U P A 1
H36B H 0.030200 0.229181 0.448502 0.102 Uiso 0.700(7) 1 calc R U P A 1
H36C H 0.026519 0.277163 0.461246 0.102 Uiso 0.700(7) 1 calc R U P A 1
C37 C 0.0774(4) 0.26320(19) 0.3163(3) 0.0693(14) Uani 0.700(7) 1 d D U P A 1
H37A H 0.038026 0.286464 0.319435 0.104 Uiso 0.700(7) 1 calc R U P A 1
H37B H 0.044220 0.238386 0.308703 0.104 Uiso 0.700(7) 1 calc R U P A 1
H37C H 0.119743 0.266990 0.274586 0.104 Uiso 0.700(7) 1 calc R U P A 1
C38 C 0.2765(2) 0.23164(8) 0.37248(15) 0.0439(8) Uani 1 1 d . . . . .
H38 H 0.298090 0.258594 0.371036 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3335(2) 0.19956(7) 0.36549(14) 0.0380(7) Uani 1 1 d . . . . .
C40 C 0.6543(2) 0.24116(9) 0.36414(17) 0.0541(9) Uani 1 1 d . . . . .
C41 C 0.6497(3) 0.26208(12) 0.4405(2) 0.0796(12) Uani 1 1 d . . . . .
H41A H 0.592425 0.274283 0.449667 0.119 Uiso 1 1 calc R U . . .
H41B H 0.694092 0.283252 0.441335 0.119 Uiso 1 1 calc R U . . .
H41C H 0.659775 0.242026 0.479165 0.119 Uiso 1 1 calc R U . . .
C42 C 0.6412(3) 0.27332(10) 0.3039(2) 0.0726(11) Uani 1 1 d . . . . .
H42A H 0.638810 0.260026 0.255550 0.109 Uiso 1 1 calc R U . . .
H42B H 0.689498 0.292544 0.302683 0.109 Uiso 1 1 calc R U . . .
H42C H 0.586852 0.287861 0.315229 0.109 Uiso 1 1 calc R U . . .
C43 C 0.7428(2) 0.22181(11) 0.3536(3) 0.0794(12) Uani 1 1 d . . . . .
H43A H 0.750217 0.201734 0.392723 0.119 Uiso 1 1 calc R U . . .
H43B H 0.787498 0.242734 0.356073 0.119 Uiso 1 1 calc R U . . .
H43C H 0.747975 0.208443 0.305090 0.119 Uiso 1 1 calc R U . . .
C44 C 0.36608(19) 0.09322(8) 0.51572(15) 0.0418(7) Uani 1 1 d . . . . .
H44 H 0.415929 0.109873 0.508823 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3320(2) 0.08692(9) 0.58540(16) 0.0500(8) Uani 1 1 d . . . . .
H45 H 0.357944 0.098493 0.626968 0.060 Uiso 1 1 calc R U . . .
C46 C 0.2596(2) 0.06361(9) 0.59443(18) 0.0563(9) Uani 1 1 d . . . . .
H46 H 0.234867 0.059017 0.642946 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2217(2) 0.04654(9) 0.53456(18) 0.0588(9) Uani 1 1 d . . . . .
H47 H 0.171145 0.030420 0.542343 0.071 Uiso 1 1 calc R U . . .
C48 C 0.25594(19) 0.05257(8) 0.46386(15) 0.0419(7) Uani 1 1 d . . . . .
H48 H 0.229195 0.040892 0.422779 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3291(4) -0.13244(10) 0.2930(2) 0.0951(15) Uani 1 1 d . . . . .
H49A H 0.328465 -0.161450 0.304601 0.143 Uiso 1 1 calc R U . . .
H49B H 0.377865 -0.126471 0.257874 0.143 Uiso 1 1 calc R U . . .
H49C H 0.274820 -0.125003 0.270801 0.143 Uiso 1 1 calc R U . . .
C99 C 0.32977(17) 0.07579(7) 0.45302(14) 0.0318(6) Uani 1 1 d . . . . .
C100 C 0.0429(2) 0.05337(10) 0.11527(17) 0.0532(8) Uani 1 1 d . . . . .
B5 B 0.3715(2) 0.08618(8) 0.37194(16) 0.0324(7) Uani 1 1 d . . . . .
C1A C 0.1320(12) 0.2813(5) 0.4519(9) 0.094(6) Uani 0.300(7) 1 d . U P A 2
H1AA H 0.180085 0.300470 0.445411 0.140 Uiso 0.300(7) 1 calc R U P A 2
H1AB H 0.143289 0.262499 0.492319 0.140 Uiso 0.300(7) 1 calc R U P A 2
H1AC H 0.078253 0.296136 0.463958 0.140 Uiso 0.300(7) 1 calc R U P A 2
C36A C 0.0272(8) 0.2451(4) 0.3914(12) 0.111(6) Uani 0.300(7) 1 d D U P A 2
H36D H -0.010142 0.267036 0.410908 0.166 Uiso 0.300(7) 1 calc R U P A 2
H36E H 0.021230 0.221526 0.424282 0.166 Uiso 0.300(7) 1 calc R U P A 2
H36F H 0.010301 0.237637 0.341721 0.166 Uiso 0.300(7) 1 calc R U P A 2
C37A C 0.1244(8) 0.2859(4) 0.3152(6) 0.062(4) Uani 0.300(7) 1 d D U P A 2
H37D H 0.073085 0.303381 0.316741 0.093 Uiso 0.300(7) 1 calc R U P A 2
H37E H 0.123686 0.268066 0.271877 0.093 Uiso 0.300(7) 1 calc R U P A 2
H37F H 0.176624 0.302744 0.311764 0.093 Uiso 0.300(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C22 1.383(3) . ?
N1 C29 1.381(3) . ?
N1 B5 1.639(4) . ?
N3 C7 1.433(4) . ?
N3 C25 1.383(3) . ?
N3 B5 1.552(4) . ?
N4 C6 1.393(3) . ?
N4 C35 1.377(3) . ?
N4 B5 1.516(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.592(6) . ?
C2 C3 1.515(4) . ?
C2 C36 1.497(5) . ?
C2 C37 1.507(6) . ?
C2 C1A 1.377(13) . ?
C2 C36A 1.571(13) . ?
C2 C37A 1.561(10) . ?
C3 C4 1.413(4) . ?
C3 C38 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C6 C39 1.413(4) . ?
C7 C8 1.406(4) . ?
C7 C18 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(4) . ?
C10 C19 1.395(4) . ?
C10 C100 1.559(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C100 1.516(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.539(5) . ?
C13 C14 1.552(6) . ?
C13 C15 1.559(4) . ?
C13 C49 1.462(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.410(4) . ?
C15 C24 1.396(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(4) . ?
C17 C18 1.456(4) . ?
C17 C25 1.438(4) . ?
C18 C19 1.426(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C100 1.520(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C100 1.517(5) . ?
C22 C23 1.484(4) . ?
C22 C26 1.394(4) . ?
C23 C24 1.401(4) . ?
C23 C25 1.402(4) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.368(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(4) . ?
C29 C30 1.443(4) . ?
C30 C31 1.406(4) . ?
C30 C35 1.398(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 C33 1.407(5) . ?
C32 C40 1.540(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C34 C35 1.413(4) . ?
C34 C39 1.446(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C40 C41 1.541(4) . ?
C40 C42 1.541(5) . ?
C40 C43 1.514(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.355(4) . ?
C44 C99 1.413(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.361(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(4) . ?
C48 H48 0.9500 . ?
C48 C99 1.381(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 B5 1.606(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
C22 N1 B5 116.2(2) . . ?
C29 N1 C22 119.5(2) . . ?
C29 N1 B5 124.0(2) . . ?
C7 N3 B5 136.1(2) . . ?
C25 N3 C7 105.8(2) . . ?
C25 N3 B5 111.2(2) . . ?
C6 N4 B5 129.7(2) . . ?
C35 N4 C6 106.3(2) . . ?
C35 N4 B5 122.1(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 . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 C36A 113.1(5) . . ?
C3 C2 C37A 112.7(5) . . ?
C36 C2 C1 104.2(4) . . ?
C36 C2 C3 109.0(3) . . ?
C36 C2 C37 113.8(4) . . ?
C37 C2 C1 109.4(4) . . ?
C37 C2 C3 109.9(3) . . ?
C1A C2 C3 111.0(7) . . ?
C1A C2 C36A 104.2(11) . . ?
C1A C2 C37A 115.1(9) . . ?
C37A C2 C36A 99.9(9) . . ?
C4 C3 C2 120.9(3) . . ?
C38 C3 C2 122.2(3) . . ?
C38 C3 C4 116.9(3) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(3) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.1(3) . . ?
C6 C5 H5 120.9 . . ?
N4 C6 C39 111.2(2) . . ?
C5 C6 N4 129.1(2) . . ?
C5 C6 C39 119.7(2) . . ?
C8 C7 N3 129.7(2) . . ?
C8 C7 C18 119.1(3) . . ?
C18 C7 N3 111.0(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.5(3) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C100 119.6(3) . . ?
C19 C10 C9 116.2(3) . . ?
C19 C10 C100 124.2(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C100 C11 H11A 109.5 . . ?
C100 C11 H11B 109.5 . . ?
C100 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C12 C13 C14 104.7(3) . . ?
C12 C13 C15 107.2(3) . . ?
C14 C13 C15 113.0(3) . . ?
C49 C13 C12 106.6(4) . . ?
C49 C13 C14 113.5(3) . . ?
C49 C13 C15 111.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 118.7(3) . . ?
C24 C15 C13 120.5(3) . . ?
C24 C15 C16 120.8(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 138.0(3) . . ?
C16 C17 C25 115.8(3) . . ?
C25 C17 C18 106.2(2) . . ?
C7 C18 C17 106.0(2) . . ?
C7 C18 C19 120.1(3) . . ?
C19 C18 C17 133.8(2) . . ?
C10 C19 C18 121.6(3) . . ?
C10 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C100 C20 H20A 109.5 . . ?
C100 C20 H20B 109.5 . . ?
C100 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C100 C21 H21A 109.5 . . ?
C100 C21 H21B 109.5 . . ?
C100 C21 H21C 109.5 . . ?
N1 C22 C23 116.7(2) . . ?
N1 C22 C26 120.2(3) . . ?
C26 C22 C23 122.8(2) . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 C25 116.1(3) . . ?
C25 C23 C22 119.1(2) . . ?
C15 C24 C23 121.6(3) . . ?
C15 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N3 C25 C17 111.0(2) . . ?
N3 C25 C23 124.2(2) . . ?
C23 C25 C17 124.9(2) . . ?
C22 C26 H26 119.7 . . ?
C27 C26 C22 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
N1 C29 C28 118.5(2) . . ?
N1 C29 C30 119.0(3) . . ?
C28 C29 C30 122.4(3) . . ?
C31 C30 C29 124.8(3) . . ?
C35 C30 C29 119.5(2) . . ?
C35 C30 C31 115.6(2) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.6(3) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C33 118.6(3) . . ?
C31 C32 C40 122.9(3) . . ?
C33 C32 C40 118.4(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 118.1(3) . . ?
C33 C34 C39 135.1(3) . . ?
C35 C34 C39 106.6(2) . . ?
N4 C35 C30 125.9(2) . . ?
N4 C35 C34 110.6(3) . . ?
C30 C35 C34 123.0(2) . . ?
C2 C36 H36A 109.5 . . ?
C2 C36 H36B 109.5 . . ?
C2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38 119.5 . . ?
C39 C38 C3 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C6 C39 C34 105.0(2) . . ?
C38 C39 C6 120.7(3) . . ?
C38 C39 C34 134.2(2) . . ?
C32 C40 C41 109.3(2) . . ?
C32 C40 C42 108.7(3) . . ?
C42 C40 C41 108.8(3) . . ?
C43 C40 C32 111.8(3) . . ?
C43 C40 C41 107.5(3) . . ?
C43 C40 C42 110.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C99 122.0(3) . . ?
C99 C44 H44 119.0 . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.4(3) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C99 119.3(3) . . ?
C99 C48 H48 120.4 . . ?
C13 C49 H49A 109.5 . . ?
C13 C49 H49B 109.5 . . ?
C13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C99 B5 119.1(2) . . ?
C48 C99 C44 118.2(2) . . ?
C48 C99 B5 122.5(2) . . ?
C11 C100 C10 109.9(3) . . ?
C11 C100 C20 107.4(3) . . ?
C11 C100 C21 108.3(3) . . ?
C20 C100 C10 112.0(2) . . ?
C21 C100 C10 112.0(3) . . ?
C21 C100 C20 107.0(3) . . ?
N3 B5 N1 104.67(19) . . ?
N3 B5 C99 113.0(2) . . ?
N4 B5 N1 108.7(2) . . ?
N4 B5 N3 115.6(2) . . ?
N4 B5 C99 109.5(2) . . ?
C99 B5 N1 104.5(2) . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2 C36A H36D 109.5 . . ?
C2 C36A H36E 109.5 . . ?
C2 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C2 C37A H37D 109.5 . . ?
C2 C37A H37E 109.5 . . ?
C2 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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 C22 C23 C24 -172.5(2) . . . . ?
N1 C22 C23 C25 16.0(3) . . . . ?
N1 C22 C26 C27 -1.6(4) . . . . ?
N1 C29 C30 C31 -178.2(2) . . . . ?
N1 C29 C30 C35 4.9(4) . . . . ?
N3 C7 C8 C9 175.6(2) . . . . ?
N3 C7 C18 C17 0.5(3) . . . . ?
N3 C7 C18 C19 -177.1(2) . . . . ?
N4 C6 C39 C34 -2.5(3) . . . . ?
N4 C6 C39 C38 -179.5(2) . . . . ?
C1 C2 C3 C4 166.5(4) . . . . ?
C1 C2 C3 C38 -14.8(5) . . . . ?
C2 C3 C4 C5 178.5(3) . . . . ?
C2 C3 C38 C39 -178.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C38 C39 C6 -0.3(4) . . . . ?
C3 C38 C39 C34 -176.3(3) . . . . ?
C4 C3 C38 C39 0.4(4) . . . . ?
C4 C5 C6 N4 179.6(3) . . . . ?
C4 C5 C6 C39 0.2(4) . . . . ?
C5 C6 C39 C34 177.0(3) . . . . ?
C5 C6 C39 C38 0.0(4) . . . . ?
C6 N4 C35 C30 167.6(2) . . . . ?
C6 N4 C35 C34 -4.7(3) . . . . ?
C6 N4 B5 N1 -167.4(2) . . . . ?
C6 N4 B5 N3 75.3(3) . . . . ?
C6 N4 B5 C99 -53.7(4) . . . . ?
C7 N3 C25 C17 -2.7(3) . . . . ?
C7 N3 C25 C23 177.7(2) . . . . ?
C7 N3 B5 N1 -160.1(2) . . . . ?
C7 N3 B5 N4 -40.5(4) . . . . ?
C7 N3 B5 C99 86.7(3) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C18 C19 C10 0.6(4) . . . . ?
C8 C7 C18 C17 176.2(2) . . . . ?
C8 C7 C18 C19 -1.4(4) . . . . ?
C8 C9 C10 C19 -1.3(4) . . . . ?
C8 C9 C10 C100 -178.1(2) . . . . ?
C9 C10 C19 C18 0.7(4) . . . . ?
C9 C10 C100 C11 69.6(3) . . . . ?
C9 C10 C100 C20 -49.6(4) . . . . ?
C9 C10 C100 C21 -170.0(2) . . . . ?
C12 C13 C15 C16 -66.1(4) . . . . ?
C12 C13 C15 C24 113.4(4) . . . . ?
C13 C15 C16 C17 177.2(3) . . . . ?
C13 C15 C24 C23 -177.3(3) . . . . ?
C14 C13 C15 C16 179.2(3) . . . . ?
C14 C13 C15 C24 -1.4(4) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C15 C16 C17 C25 -0.7(4) . . . . ?
C16 C15 C24 C23 2.2(4) . . . . ?
C16 C17 C18 C7 175.9(3) . . . . ?
C16 C17 C18 C19 -6.9(5) . . . . ?
C16 C17 C25 N3 -175.4(2) . . . . ?
C16 C17 C25 C23 4.1(4) . . . . ?
C17 C18 C19 C10 -176.2(3) . . . . ?
C18 C7 C8 C9 0.9(4) . . . . ?
C18 C17 C25 N3 3.1(3) . . . . ?
C18 C17 C25 C23 -177.3(2) . . . . ?
C19 C10 C100 C11 -106.9(3) . . . . ?
C19 C10 C100 C20 133.9(3) . . . . ?
C19 C10 C100 C21 13.5(4) . . . . ?
C22 N1 C29 C28 -7.2(3) . . . . ?
C22 N1 C29 C30 176.7(2) . . . . ?
C22 N1 B5 N3 -52.6(3) . . . . ?
C22 N1 B5 N4 -176.7(2) . . . . ?
C22 N1 B5 C99 66.4(3) . . . . ?
C22 C23 C24 C15 -170.8(2) . . . . ?
C22 C23 C25 N3 -12.5(4) . . . . ?
C22 C23 C25 C17 168.0(2) . . . . ?
C22 C26 C27 C28 -3.0(4) . . . . ?
C23 C22 C26 C27 172.3(3) . . . . ?
C24 C15 C16 C17 -2.3(4) . . . . ?
C24 C23 C25 N3 175.3(2) . . . . ?
C24 C23 C25 C17 -4.3(4) . . . . ?
C25 N3 C7 C8 -173.8(2) . . . . ?
C25 N3 C7 C18 1.3(3) . . . . ?
C25 N3 B5 N1 54.3(2) . . . . ?
C25 N3 B5 N4 173.9(2) . . . . ?
C25 N3 B5 C99 -58.8(3) . . . . ?
C25 C17 C18 C7 -2.1(3) . . . . ?
C25 C17 C18 C19 175.0(3) . . . . ?
C25 C23 C24 C15 1.0(4) . . . . ?
C26 C22 C23 C24 13.5(4) . . . . ?
C26 C22 C23 C25 -158.1(3) . . . . ?
C26 C27 C28 C29 2.4(4) . . . . ?
C27 C28 C29 N1 2.7(4) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
C28 C29 C30 C31 5.8(4) . . . . ?
C28 C29 C30 C35 -171.0(2) . . . . ?
C29 N1 C22 C23 -167.5(2) . . . . ?
C29 N1 C22 C26 6.8(4) . . . . ?
C29 N1 B5 N3 133.4(2) . . . . ?
C29 N1 B5 N4 9.3(3) . . . . ?
C29 N1 B5 C99 -107.6(2) . . . . ?
C29 C30 C31 C32 -173.5(2) . . . . ?
C29 C30 C35 N4 -1.0(4) . . . . ?
C29 C30 C35 C34 170.3(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C30 C31 C32 C40 177.2(3) . . . . ?
C31 C30 C35 N4 -178.2(2) . . . . ?
C31 C30 C35 C34 -6.8(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C31 C32 C40 C41 -106.5(3) . . . . ?
C31 C32 C40 C42 134.8(3) . . . . ?
C31 C32 C40 C43 12.4(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C32 C33 C34 C39 172.1(3) . . . . ?
C33 C32 C40 C41 70.1(4) . . . . ?
C33 C32 C40 C42 -48.5(4) . . . . ?
C33 C32 C40 C43 -171.0(3) . . . . ?
C33 C34 C35 N4 178.5(2) . . . . ?
C33 C34 C35 C30 6.0(4) . . . . ?
C33 C34 C39 C6 -174.5(3) . . . . ?
C33 C34 C39 C38 1.9(6) . . . . ?
C35 N4 C6 C5 -175.0(3) . . . . ?
C35 N4 C6 C39 4.4(3) . . . . ?
C35 N4 B5 N1 -5.1(3) . . . . ?
C35 N4 B5 N3 -122.5(3) . . . . ?
C35 N4 B5 C99 108.5(3) . . . . ?
C35 C30 C31 C32 3.5(4) . . . . ?
C35 C34 C39 C6 -0.4(3) . . . . ?
C35 C34 C39 C38 176.0(3) . . . . ?
C36 C2 C3 C4 52.6(4) . . . . ?
C36 C2 C3 C38 -128.7(4) . . . . ?
C37 C2 C3 C4 -72.7(4) . . . . ?
C37 C2 C3 C38 106.0(4) . . . . ?
C38 C3 C4 C5 -0.3(4) . . . . ?
C39 C34 C35 N4 3.2(3) . . . . ?
C39 C34 C35 C30 -169.4(2) . . . . ?
C40 C32 C33 C34 -178.3(2) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C44 C99 B5 N1 59.5(3) . . . . ?
C44 C99 B5 N3 172.7(2) . . . . ?
C44 C99 B5 N4 -56.9(3) . . . . ?
C45 C44 C99 C48 1.7(4) . . . . ?
C45 C44 C99 B5 177.5(3) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C99 0.5(5) . . . . ?
C47 C48 C99 C44 -1.3(4) . . . . ?
C47 C48 C99 B5 -176.9(3) . . . . ?
C48 C99 B5 N1 -125.0(3) . . . . ?
C48 C99 B5 N3 -11.8(3) . . . . ?
C48 C99 B5 N4 118.7(3) . . . . ?
C49 C13 C15 C16 50.1(4) . . . . ?
C49 C13 C15 C24 -130.4(4) . . . . ?
C99 C44 C45 C46 -1.2(5) . . . . ?
C100 C10 C19 C18 177.3(2) . . . . ?
B5 N1 C22 C23 18.2(3) . . . . ?
B5 N1 C22 C26 -167.5(2) . . . . ?
B5 N1 C29 C28 166.6(2) . . . . ?
B5 N1 C29 C30 -9.5(3) . . . . ?
B5 N3 C7 C8 39.5(4) . . . . ?
B5 N3 C7 C18 -145.4(3) . . . . ?
B5 N3 C25 C17 153.2(2) . . . . ?
B5 N3 C25 C23 -26.4(3) . . . . ?
B5 N4 C6 C5 -10.6(5) . . . . ?
B5 N4 C6 C39 168.8(2) . . . . ?
B5 N4 C35 C30 1.8(4) . . . . ?
B5 N4 C35 C34 -170.5(2) . . . . ?
C1A C2 C3 C4 113.8(10) . . . . ?
C1A C2 C3 C38 -67.5(10) . . . . ?
C36A C2 C3 C4 -2.9(10) . . . . ?
C36A C2 C3 C38 175.8(9) . . . . ?
C37A C2 C3 C4 -115.4(7) . . . . ?
C37A C2 C3 C38 63.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.138 0.752 383.4 3.3 ?
2 0.000 0.417 0.250 7.3 0.0 ?
3 0.000 0.583 0.750 7.3 0.0 ?
4 0.000 0.862 -0.142 383.4 3.3 ?
5 0.500 0.362 -0.650 383.4 3.3 ?
6 0.500 0.638 -0.773 383.4 3.3 ?
7 0.500 0.083 0.750 7.3 0.0 ?
8 0.500 0.917 0.250 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_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_191031_wsn_mgy_bn3_0m
_database_code_depnum_ccdc_archive 'CCDC 2084998'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yin'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-01
_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        BN3
_chemical_formula_moiety         '0.05(C51 H52 B N3), 0.05(C H2 Cl2)'
_chemical_formula_sum            'C2.42 H2.51 B0.05 Cl0.09 N0.14'
_chemical_formula_weight         37.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2074(8)
_cell_length_b                   13.1456(9)
_cell_length_c                   15.4247(12)
_cell_angle_alpha                72.412(3)
_cell_angle_beta                 80.497(3)
_cell_angle_gamma                85.153(3)
_cell_volume                     2135.1(3)
_cell_formula_units_Z            43
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_preparation       DCM
_exptl_crystal_recrystallization_method difussion
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28132
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6835
_reflns_number_total             9808
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.044
_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)+(0.0665P)²+0.6638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28), C30(H30), C33(H33),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,
 H41c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c), C46(H46a,
 H46b,H46c), C47(H47a,H47c,H47b), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C -0.24430(14) 0.88396(12) 0.12458(11) 0.0195(3) Uani 1 1 d . . . . .
B1 B -0.07567(15) 0.83077(14) 0.00631(12) 0.0172(4) Uani 1 1 d . . . . .
N2 N -0.19092(11) 0.90527(10) 0.03457(9) 0.0180(3) Uani 1 1 d . . . . .
C2 C -0.18515(14) 0.80505(12) 0.19540(11) 0.0197(3) Uani 1 1 d . . . . .
N3 N -0.00431(11) 0.79665(10) 0.08540(9) 0.0175(3) Uani 1 1 d . . . . .
C3 C -0.06668(14) 0.77016(12) 0.17244(10) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.00162(11) 0.90296(10) -0.07566(9) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.11073(13) 0.74906(12) 0.09002(10) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.20930(13) 0.75212(12) 0.01944(10) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.20692(13) 0.80622(12) -0.08078(11) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.11415(13) 0.87695(12) -0.11871(11) 0.0180(3) Uani 1 1 d . . . . .
C8 C -0.05792(14) 0.97074(12) -0.14232(11) 0.0195(3) Uani 1 1 d . . . . .
C9 C -0.17739(14) 1.00768(12) -0.12771(11) 0.0199(3) Uani 1 1 d . . . . .
C10 C -0.24089(14) 0.98268(12) -0.03309(11) 0.0193(3) Uani 1 1 d . . . . .
C11 C -0.12653(13) 0.72991(12) -0.01475(11) 0.0193(3) Uani 1 1 d . . . . .
C12 C -0.11070(17) 0.62620(14) 0.04159(13) 0.0303(4) Uani 1 1 d . . . . .
H12 H -0.072860 0.615385 0.094587 0.036 Uiso 1 1 calc R . . . .
C13 C -0.14848(19) 0.53782(15) 0.02285(15) 0.0388(5) Uani 1 1 d . . . . .
H13 H -0.136213 0.468274 0.062962 0.047 Uiso 1 1 calc R . . . .
C14 C -0.20325(17) 0.55050(15) -0.05311(15) 0.0353(5) Uani 1 1 d . . . . .
H14 H -0.227818 0.490218 -0.066605 0.042 Uiso 1 1 calc R . . . .
C15 C -0.22200(19) 0.65196(16) -0.10943(15) 0.0401(5) Uani 1 1 d . . . . .
H15 H -0.260816 0.661910 -0.161836 0.048 Uiso 1 1 calc R . . . .
C16 C -0.18486(18) 0.73973(15) -0.09046(14) 0.0346(4) Uani 1 1 d . . . . .
H16 H -0.199484 0.808985 -0.130238 0.042 Uiso 1 1 calc R . . . .
C17 C -0.34723(14) 1.03719(13) -0.01074(12) 0.0229(4) Uani 1 1 d . . . . .
H17 H -0.382571 1.089589 -0.057662 0.027 Uiso 1 1 calc R . . . .
C18 C -0.40169(14) 1.01548(13) 0.07937(12) 0.0245(4) Uani 1 1 d . . . . .
H18 H -0.474734 1.052622 0.094673 0.029 Uiso 1 1 calc R . . . .
C19 C -0.35013(14) 0.94003(13) 0.14702(12) 0.0221(3) Uani 1 1 d . . . . .
H19 H -0.386727 0.925980 0.209375 0.026 Uiso 1 1 calc R . . . .
C20 C -0.23510(15) 0.76583(13) 0.28750(11) 0.0235(4) Uani 1 1 d . . . . .
H20 H -0.316006 0.787005 0.306220 0.028 Uiso 1 1 calc R . . . .
C21 C -0.17042(15) 0.69607(14) 0.35390(11) 0.0244(4) Uani 1 1 d . . . . .
C22 C -0.05075(15) 0.66648(13) 0.32788(11) 0.0226(3) Uani 1 1 d . . . . .
H22 H -0.005766 0.620511 0.372367 0.027 Uiso 1 1 calc R . . . .
C23 C 0.00293(14) 0.70434(13) 0.23657(11) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.12018(13) 0.69275(12) 0.18348(11) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.22942(14) 0.64403(12) 0.20877(11) 0.0190(3) Uani 1 1 d . . . . .
H25 H 0.234640 0.606003 0.271169 0.023 Uiso 1 1 calc R . . . .
C26 C 0.33047(14) 0.65136(12) 0.14238(11) 0.0179(3) Uani 1 1 d . . . . .
C27 C 0.31684(14) 0.70403(12) 0.05036(11) 0.0183(3) Uani 1 1 d . . . . .
H27 H 0.386543 0.707240 0.005370 0.022 Uiso 1 1 calc R . . . .
C28 C 0.30550(14) 0.79272(13) -0.14571(11) 0.0207(3) Uani 1 1 d . . . . .
H28 H 0.366952 0.741244 -0.124314 0.025 Uiso 1 1 calc R . . . .
C29 C 0.32098(14) 0.84891(13) -0.23969(11) 0.0218(3) Uani 1 1 d . . . . .
C30 C 0.22961(14) 0.92133(13) -0.27352(11) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.238351 0.962046 -0.336478 0.027 Uiso 1 1 calc R . . . .
C31 C 0.12565(14) 0.93328(12) -0.21415(11) 0.0194(3) Uani 1 1 d . . . . .
C32 C 0.01266(14) 0.99347(12) -0.22936(11) 0.0203(3) Uani 1 1 d . . . . .
C33 C -0.04006(15) 1.05206(13) -0.30564(11) 0.0229(4) Uani 1 1 d . . . . .
H33 H 0.006690 1.068921 -0.365083 0.028 Uiso 1 1 calc R . . . .
C34 C -0.16206(15) 1.08636(13) -0.29510(12) 0.0231(4) Uani 1 1 d . . . . .
C35 C -0.22775(15) 1.06557(13) -0.20640(12) 0.0229(4) Uani 1 1 d . . . . .
H35 H -0.309357 1.091649 -0.199324 0.027 Uiso 1 1 calc R . . . .
C36 C -0.23443(16) 0.65636(16) 0.45370(12) 0.0328(4) Uani 1 1 d . . . . .
C37 C -0.2641(2) 0.7523(2) 0.49135(15) 0.0541(6) Uani 1 1 d . . . . .
H37A H -0.189035 0.786947 0.489069 0.081 Uiso 1 1 calc GR . . . .
H37B H -0.304167 0.728023 0.555133 0.081 Uiso 1 1 calc GR . . . .
H37C H -0.317895 0.803397 0.453929 0.081 Uiso 1 1 calc GR . . . .
C38 C -0.35074(19) 0.6019(2) 0.45644(15) 0.0541(6) Uani 1 1 d . . . . .
H38A H -0.404655 0.652875 0.419029 0.081 Uiso 1 1 calc GR . . . .
H38B H -0.391176 0.576945 0.520090 0.081 Uiso 1 1 calc GR . . . .
H38C H -0.330990 0.540862 0.431953 0.081 Uiso 1 1 calc GR . . . .
C39 C -0.15499(19) 0.57593(18) 0.51632(14) 0.0454(6) Uani 1 1 d . . . . .
H39A H -0.134246 0.514045 0.493125 0.068 Uiso 1 1 calc GR . . . .
H39B H -0.199279 0.552552 0.578880 0.068 Uiso 1 1 calc GR . . . .
H39C H -0.080660 0.609800 0.516977 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.45643(14) 0.60698(13) 0.16520(11) 0.0209(3) Uani 1 1 d . . . . .
C41 C 0.45376(16) 0.54920(15) 0.26777(12) 0.0315(4) Uani 1 1 d . . . . .
H41A H 0.423472 0.598767 0.303452 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.535746 0.523159 0.279759 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.400348 0.488683 0.285765 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.54364(16) 0.69887(15) 0.13910(15) 0.0350(4) Uani 1 1 d . . . . .
H42A H 0.547831 0.736539 0.073358 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.624374 0.670162 0.152441 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.514425 0.748617 0.174815 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.50531(16) 0.52783(15) 0.11139(13) 0.0309(4) Uani 1 1 d . . . . .
H43A H 0.448962 0.469810 0.126470 0.046 Uiso 1 1 calc GR . . . .
H43B H 0.584498 0.498301 0.127960 0.046 Uiso 1 1 calc GR . . . .
H43C H 0.513744 0.564761 0.045307 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.43378(16) 0.82623(14) -0.30332(12) 0.0285(4) Uani 1 1 d . . . . .
C45 C 0.4087(2) 0.72939(18) -0.33284(17) 0.0591(7) Uani 1 1 d . . . . .
H45A H 0.390197 0.668266 -0.278191 0.089 Uiso 1 1 calc GR . . . .
H45B H 0.480340 0.711573 -0.372173 0.089 Uiso 1 1 calc GR . . . .
H45C H 0.339681 0.746556 -0.366978 0.089 Uiso 1 1 calc GR . . . .
C46 C 0.46056(17) 0.91998(15) -0.38991(12) 0.0337(4) Uani 1 1 d . . . . .
H46A H 0.394329 0.930685 -0.426424 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.536424 0.904729 -0.426345 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.468122 0.984734 -0.372586 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.54600(19) 0.8046(3) -0.25579(15) 0.0662(8) Uani 1 1 d . . . . .
H47A H 0.556621 0.864662 -0.232902 0.099 Uiso 1 1 calc GR . . . .
H47C H 0.617218 0.796126 -0.299699 0.099 Uiso 1 1 calc GR . . . .
H47B H 0.536376 0.739081 -0.204159 0.099 Uiso 1 1 calc GR . . . .
C48 C -0.22121(16) 1.14076(14) -0.38152(12) 0.0280(4) Uani 1 1 d . . . . .
C49 C -0.1613(2) 1.24667(16) -0.43490(14) 0.0409(5) Uani 1 1 d . . . . .
H49A H -0.174463 1.295375 -0.396782 0.061 Uiso 1 1 calc GR . . . .
H49B H -0.196993 1.278839 -0.491346 0.061 Uiso 1 1 calc GR . . . .
H49C H -0.074242 1.233504 -0.450711 0.061 Uiso 1 1 calc GR . . . .
C50 C -0.2055(2) 1.06636(18) -0.44295(15) 0.0423(5) Uani 1 1 d . . . . .
H50A H -0.119105 1.052209 -0.460626 0.063 Uiso 1 1 calc GR . . . .
H50B H -0.242947 1.100492 -0.498279 0.063 Uiso 1 1 calc GR . . . .
H50C H -0.244586 0.998912 -0.409109 0.063 Uiso 1 1 calc GR . . . .
C51 C -0.35702(17) 1.16437(18) -0.35891(14) 0.0418(5) Uani 1 1 d . . . . .
H51A H -0.397247 1.097814 -0.323999 0.063 Uiso 1 1 calc GR . . . .
H51B H -0.391154 1.195863 -0.416121 0.063 Uiso 1 1 calc GR . . . .
H51C H -0.369579 1.214531 -0.322137 0.063 Uiso 1 1 calc GR . . . .
Cl4 Cl 0.10147(12) 0.57237(6) -0.28787(6) 0.1095(4) Uani 1 1 d . . . . .
Cl5 Cl -0.03293(10) 0.77572(7) -0.33457(6) 0.0974(3) Uani 1 1 d . . . . .
C52 C 0.0554(3) 0.6882(2) -0.2578(2) 0.0708(8) Uani 1 1 d . . . . .
H52A H 0.127774 0.725251 -0.255897 0.085 Uiso 1 1 calc R . . . .
H52B H 0.008020 0.668808 -0.195349 0.085 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
C1 N2 1.372(2) . ?
C1 C2 1.465(2) . ?
C1 C19 1.393(2) . ?
B1 N2 1.636(2) . ?
B1 N3 1.503(2) . ?
B1 N4 1.517(2) . ?
B1 C11 1.624(2) . ?
N2 C10 1.376(2) . ?
C2 C3 1.392(2) . ?
C2 C20 1.393(2) . ?
N3 C3 1.3642(19) . ?
N3 C4 1.3878(19) . ?
C3 C23 1.400(2) . ?
N4 C7 1.3914(19) . ?
N4 C8 1.367(2) . ?
C4 C5 1.411(2) . ?
C4 C24 1.425(2) . ?
C5 C6 1.497(2) . ?
C5 C27 1.400(2) . ?
C6 C7 1.413(2) . ?
C6 C28 1.401(2) . ?
C7 C31 1.424(2) . ?
C8 C9 1.391(2) . ?
C8 C32 1.402(2) . ?
C9 C10 1.467(2) . ?
C9 C35 1.402(2) . ?
C10 C17 1.386(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.393(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.384(3) . ?
C17 C18 1.377(2) . ?
C18 C19 1.372(2) . ?
C20 C21 1.407(2) . ?
C21 C22 1.393(2) . ?
C21 C36 1.540(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.452(2) . ?
C24 C25 1.391(2) . ?
C25 C26 1.384(2) . ?
C26 C27 1.406(2) . ?
C26 C40 1.535(2) . ?
C28 C29 1.403(2) . ?
C29 C30 1.392(2) . ?
C29 C44 1.534(2) . ?
C30 C31 1.387(2) . ?
C31 C32 1.450(2) . ?
C32 C33 1.390(2) . ?
C33 C34 1.402(2) . ?
C34 C35 1.401(2) . ?
C34 C48 1.537(2) . ?
C36 C37 1.532(3) . ?
C36 C38 1.528(3) . ?
C36 C39 1.533(3) . ?
C40 C41 1.531(2) . ?
C40 C42 1.534(2) . ?
C40 C43 1.532(2) . ?
C44 C45 1.536(3) . ?
C44 C46 1.526(2) . ?
C44 C47 1.523(3) . ?
C48 C49 1.533(3) . ?
C48 C50 1.537(3) . ?
C48 C51 1.531(3) . ?
Cl4 C52 1.736(3) . ?
Cl5 C52 1.754(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 118.64(13) . . ?
N2 C1 C19 119.74(15) . . ?
C19 C1 C2 121.57(14) . . ?
N3 B1 N2 107.17(12) . . ?
N3 B1 N4 108.28(13) . . ?
N3 B1 C11 112.34(13) . . ?
N4 B1 N2 106.14(12) . . ?
N4 B1 C11 113.90(13) . . ?
C11 B1 N2 108.63(12) . . ?
C1 N2 B1 119.92(12) . . ?
C1 N2 C10 120.12(13) . . ?
C10 N2 B1 119.69(12) . . ?
C3 C2 C1 118.95(14) . . ?
C3 C2 C20 115.77(15) . . ?
C20 C2 C1 125.13(14) . . ?
C3 N3 B1 118.05(12) . . ?
C3 N3 C4 107.60(12) . . ?
C4 N3 B1 129.83(13) . . ?
C2 C3 C23 123.72(14) . . ?
N3 C3 C2 124.26(14) . . ?
N3 C3 C23 112.02(13) . . ?
C7 N4 B1 126.83(13) . . ?
C8 N4 B1 116.83(12) . . ?
C8 N4 C7 107.21(13) . . ?
N3 C4 C5 129.88(14) . . ?
N3 C4 C24 108.76(13) . . ?
C5 C4 C24 121.35(14) . . ?
C4 C5 C6 125.22(14) . . ?
C27 C5 C4 114.41(14) . . ?
C27 C5 C6 120.29(13) . . ?
C7 C6 C5 125.76(14) . . ?
C28 C6 C5 120.01(14) . . ?
C28 C6 C7 114.15(14) . . ?
N4 C7 C6 129.31(14) . . ?
N4 C7 C31 109.00(13) . . ?
C6 C7 C31 121.68(14) . . ?
N4 C8 C9 124.55(14) . . ?
N4 C8 C32 112.10(13) . . ?
C9 C8 C32 123.22(15) . . ?
C8 C9 C10 118.47(14) . . ?
C8 C9 C35 116.27(15) . . ?
C35 C9 C10 125.26(14) . . ?
N2 C10 C9 118.56(13) . . ?
N2 C10 C17 120.00(14) . . ?
C17 C10 C9 121.42(15) . . ?
C12 C11 B1 120.99(15) . . ?
C12 C11 C16 115.64(16) . . ?
C16 C11 B1 123.34(15) . . ?
C13 C12 C11 122.22(18) . . ?
C14 C13 C12 120.44(18) . . ?
C13 C14 C15 118.85(18) . . ?
C14 C15 C16 120.61(19) . . ?
C15 C16 C11 122.22(18) . . ?
C18 C17 C10 120.09(15) . . ?
C19 C18 C17 119.79(15) . . ?
C18 C19 C1 120.23(15) . . ?
C2 C20 C21 122.58(15) . . ?
C20 C21 C36 118.50(14) . . ?
C22 C21 C20 119.32(15) . . ?
C22 C21 C36 122.18(15) . . ?
C21 C22 C23 119.96(15) . . ?
C3 C23 C24 104.79(13) . . ?
C22 C23 C3 118.54(14) . . ?
C22 C23 C24 136.65(15) . . ?
C4 C24 C23 106.78(13) . . ?
C25 C24 C4 120.83(14) . . ?
C25 C24 C23 132.33(15) . . ?
C26 C25 C24 119.54(15) . . ?
C25 C26 C27 118.11(14) . . ?
C25 C26 C40 122.94(14) . . ?
C27 C26 C40 118.94(13) . . ?
C5 C27 C26 125.53(14) . . ?
C6 C28 C29 125.43(15) . . ?
C28 C29 C44 120.03(14) . . ?
C30 C29 C28 118.38(14) . . ?
C30 C29 C44 121.53(14) . . ?
C31 C30 C29 119.18(15) . . ?
C7 C31 C32 106.78(13) . . ?
C30 C31 C7 120.94(14) . . ?
C30 C31 C32 132.23(15) . . ?
C8 C32 C31 104.87(13) . . ?
C33 C32 C8 118.77(14) . . ?
C33 C32 C31 135.81(15) . . ?
C32 C33 C34 120.18(15) . . ?
C33 C34 C48 118.88(15) . . ?
C35 C34 C33 119.04(15) . . ?
C35 C34 C48 122.02(15) . . ?
C34 C35 C9 122.38(15) . . ?
C37 C36 C21 108.64(16) . . ?
C37 C36 C39 108.07(18) . . ?
C38 C36 C21 109.85(16) . . ?
C38 C36 C37 110.04(18) . . ?
C38 C36 C39 108.01(17) . . ?
C39 C36 C21 112.22(15) . . ?
C41 C40 C26 111.88(13) . . ?
C41 C40 C42 107.92(15) . . ?
C41 C40 C43 108.18(14) . . ?
C42 C40 C26 109.64(13) . . ?
C43 C40 C26 110.17(13) . . ?
C43 C40 C42 108.97(14) . . ?
C29 C44 C45 107.57(15) . . ?
C46 C44 C29 111.93(14) . . ?
C46 C44 C45 107.97(16) . . ?
C47 C44 C29 111.61(15) . . ?
C47 C44 C45 110.65(19) . . ?
C47 C44 C46 107.07(17) . . ?
C49 C48 C34 110.22(14) . . ?
C49 C48 C50 109.41(17) . . ?
C50 C48 C34 108.94(14) . . ?
C51 C48 C34 112.58(15) . . ?
C51 C48 C49 107.94(16) . . ?
C51 C48 C50 107.68(16) . . ?
Cl4 C52 Cl5 112.75(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
