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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1020hta1_0m
_database_code_depnum_ccdc_archive 'CCDC 2194020'
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_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         '2(C H2 Cl2), C51 H52 B N3'
_chemical_formula_sum            'C53 H56 B Cl4 N3'
_chemical_formula_weight         887.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4044(4)
_cell_length_b                   11.6590(4)
_cell_length_c                   18.3508(6)
_cell_angle_alpha                77.6420(10)
_cell_angle_beta                 77.5490(10)
_cell_angle_gamma                83.5820(10)
_cell_volume                     2321.88(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0840 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.9337. 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    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                5978
_reflns_number_total             9455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.124
_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)+(0.1482P)²+5.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.3011
_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
 H44-H24
 2.2 with sigma of 0.02
 H13-H26
 2.2 with sigma of 0.02
 H26-H13
 2.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C37(H37), C15(H15), C6(H6), C35(H35), C28(H28), C47(H47),
 C44(H44), C24(H24), C45(H45), C29(H29), C30(H30), C31(H31), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C50(H50A,H50B,
 H50C), C19(H19A,H19B,H19C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C49(H49A,
 H49B,H49C), C20(H20A,H20B,H20C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.02087(16) 0.77099(14) 0.85619(9) 0.0644(5) Uani 1 1 d . . . . .
Cl4 Cl 0.19552(17) 0.82382(17) 0.33495(11) 0.0731(5) Uani 1 1 d . . . . .
Cl2 Cl 0.09016(19) 0.9930(2) 0.83040(15) 0.0965(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2488(2) 0.9962(2) 0.19238(17) 0.1116(9) Uani 1 1 d . . . . .
N2 N 0.4623(3) 0.6427(3) 0.38543(17) 0.0161(7) Uani 1 1 d . . . . .
N1 N 0.2385(3) 0.4992(3) 0.64033(18) 0.0174(7) Uani 1 1 d . . . . .
N3 N 0.1748(4) 0.3736(4) 0.3472(2) 0.0349(9) Uani 1 1 d . . . . .
C33 C 0.5290(3) 0.7123(3) 0.4124(2) 0.0175(8) Uani 1 1 d . . . . .
C43 C 0.5009(3) 0.6605(3) 0.3047(2) 0.0195(8) Uani 1 1 d . . . . .
C7 C 0.3963(3) 0.6349(3) 0.6337(2) 0.0194(8) Uani 1 1 d . . . . .
C32 C 0.5211(3) 0.7195(3) 0.4877(2) 0.0182(8) Uani 1 1 d . . . . .
C42 C 0.5879(3) 0.7437(3) 0.2827(2) 0.0193(8) Uani 1 1 d . . . . .
C25 C 0.2109(3) 0.4475(3) 0.4533(2) 0.0194(8) Uani 1 1 d . . . . .
C22 C 0.3548(3) 0.5722(3) 0.5142(2) 0.0175(8) Uani 1 1 d . . . . .
C21 C 0.2622(3) 0.5011(3) 0.5614(2) 0.0176(8) Uani 1 1 d . . . . .
C34 C 0.6070(3) 0.7760(3) 0.3505(2) 0.0196(8) Uani 1 1 d . . . . .
C9 C 0.2480(3) 0.5616(3) 0.7493(2) 0.0185(8) Uani 1 1 d . . . . .
C26 C 0.1968(4) 0.4391(3) 0.5299(2) 0.0201(8) Uani 1 1 d . . . . .
H26 H 0.139605 0.388434 0.562872 0.024 Uiso 1 1 calc DR . . . .
C11 C 0.1495(4) 0.4862(3) 0.7665(2) 0.0200(8) Uani 1 1 d . . . . .
C8 C 0.2994(3) 0.5676(3) 0.6718(2) 0.0179(8) Uani 1 1 d . . . . .
C10 C 0.2961(4) 0.6221(3) 0.7915(2) 0.0209(8) Uani 1 1 d . . . . .
H10 H 0.261094 0.619004 0.843728 0.025 Uiso 1 1 calc R . . . .
C37 C 0.5996(3) 0.7983(3) 0.4985(2) 0.0202(8) Uani 1 1 d . . . . .
H37 H 0.598463 0.806331 0.549123 0.024 Uiso 1 1 calc R . . . .
C15 C 0.0663(4) 0.4536(4) 0.8334(2) 0.0216(8) Uani 1 1 d . . . . .
H15 H 0.070899 0.481346 0.877692 0.026 Uiso 1 1 calc R . . . .
C36 C 0.6778(4) 0.8643(3) 0.4397(2) 0.0200(8) Uani 1 1 d . . . . .
C6 C 0.4435(4) 0.6920(4) 0.6806(2) 0.0211(8) Uani 1 1 d . . . . .
H6 H 0.511831 0.736073 0.658105 0.025 Uiso 1 1 calc R . . . .
C35 C 0.6814(4) 0.8515(3) 0.3649(2) 0.0220(8) Uani 1 1 d . . . . .
H35 H 0.735032 0.894798 0.323898 0.026 Uiso 1 1 calc R . . . .
C23 C 0.3710(3) 0.5752(3) 0.4345(2) 0.0184(8) Uani 1 1 d . . . . .
C28 C 0.0245(4) 0.3481(3) 0.4617(2) 0.0224(8) Uani 1 1 d . . . . .
H28 H -0.002419 0.358629 0.512680 0.027 Uiso 1 1 calc R . . . .
C47 C 0.6405(4) 0.7817(4) 0.2059(2) 0.0219(8) Uani 1 1 d . . . . .
H47 H 0.699476 0.838059 0.192352 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1336(4) 0.3876(3) 0.4199(2) 0.0218(8) Uani 1 1 d . . . . .
C44 C 0.4704(4) 0.6113(4) 0.2484(2) 0.0231(9) Uani 1 1 d . . . . .
H44 H 0.415070 0.551458 0.261685 0.028 Uiso 1 1 calc DR . . . .
C38 C 0.7565(4) 0.9533(4) 0.4531(2) 0.0229(9) Uani 1 1 d . . . . .
C12 C 0.1459(3) 0.4464(3) 0.6997(2) 0.0208(8) Uani 1 1 d . . . . .
C46 C 0.6070(4) 0.7374(4) 0.1503(2) 0.0220(9) Uani 1 1 d . . . . .
C24 C 0.2977(4) 0.5165(4) 0.4058(2) 0.0226(9) Uani 1 1 d . . . . .
H24 H 0.307458 0.523941 0.352251 0.027 Uiso 1 1 calc DR . . . .
C5 C 0.3961(4) 0.6880(4) 0.7580(2) 0.0227(9) Uani 1 1 d . . . . .
C45 C 0.5220(4) 0.6514(4) 0.1742(2) 0.0236(9) Uani 1 1 d . . . . .
H45 H 0.499201 0.619302 0.136281 0.028 Uiso 1 1 calc R . . . .
C41 C 0.7136(4) 1.0763(4) 0.4147(3) 0.0280(9) Uani 1 1 d . . . . .
H41A H 0.725517 1.080333 0.359680 0.042 Uiso 1 1 calc GR . . . .
H41B H 0.759923 1.135303 0.424455 0.042 Uiso 1 1 calc GR . . . .
H41C H 0.627961 1.091731 0.435295 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.8896(4) 0.9274(4) 0.4171(3) 0.0280(9) Uani 1 1 d . . . . .
H40A H 0.917900 0.849091 0.441472 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.938367 0.986630 0.424368 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.897138 0.930202 0.362517 0.042 Uiso 1 1 calc GR . . . .
C16 C -0.0236(4) 0.3807(4) 0.8362(2) 0.0275(10) Uani 1 1 d . . . . .
C29 C -0.0448(4) 0.2929(4) 0.4281(3) 0.0281(10) Uani 1 1 d . . . . .
H29 H -0.119393 0.264272 0.456241 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4547(4) 0.7537(4) 0.8032(2) 0.0288(10) Uani 1 1 d . . . . .
C48 C 0.6565(4) 0.7787(4) 0.0648(2) 0.0288(10) Uani 1 1 d . . . . .
C30 C -0.0063(4) 0.2797(4) 0.3547(3) 0.0356(11) Uani 1 1 d . . . . .
H30 H -0.053132 0.242573 0.330639 0.043 Uiso 1 1 calc R . . . .
C17 C -0.1218(4) 0.3485(4) 0.9071(2) 0.0324(11) Uani 1 1 d . . . . .
C39 C 0.7486(5) 0.9519(4) 0.5377(3) 0.0357(11) Uani 1 1 d . . . . .
H39A H 0.666026 0.975470 0.560693 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.803602 1.007020 0.543124 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.771083 0.872370 0.563441 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.7087(5) 0.6745(5) 0.0276(3) 0.0413(12) Uani 1 1 d . . . . .
H50A H 0.773417 0.632334 0.052266 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.740842 0.702848 -0.026566 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.645281 0.621254 0.033023 0.062 Uiso 1 1 calc GR . . . .
C19 C -0.1022(5) 0.3945(5) 0.9741(3) 0.0417(13) Uani 1 1 d . . . . .
H19A H -0.025386 0.360105 0.987457 0.063 Uiso 1 1 calc GR . . . .
H19B H -0.167849 0.372811 1.017570 0.063 Uiso 1 1 calc GR . . . .
H19C H -0.100577 0.480356 0.960634 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.1039(5) 0.3222(5) 0.3158(3) 0.0420(13) Uani 1 1 d . . . . .
H31 H 0.130447 0.314458 0.264257 0.050 Uiso 1 1 calc R . . . .
B1 B 0.4302(4) 0.6430(4) 0.5468(2) 0.0174(9) Uani 1 1 d . . . . .
C13 C 0.0584(5) 0.3677(5) 0.7051(3) 0.0414(13) Uani 1 1 d . . . . .
H13 H 0.055555 0.335438 0.662234 0.050 Uiso 1 1 calc DR . . . .
C14 C -0.0216(5) 0.3376(5) 0.7705(3) 0.0429(13) Uani 1 1 d . . . . .
H14 H -0.079690 0.284294 0.771957 0.052 Uiso 1 1 calc R . . . .
C51 C 0.5517(5) 0.8403(5) 0.0281(3) 0.0513(15) Uani 1 1 d . . . . .
H51A H 0.491266 0.783955 0.033659 0.077 Uiso 1 1 calc GR . . . .
H51B H 0.581635 0.870927 -0.026009 0.077 Uiso 1 1 calc GR . . . .
H51C H 0.515271 0.905511 0.053291 0.077 Uiso 1 1 calc GR . . . .
C18 C -0.1281(7) 0.2148(5) 0.9308(3) 0.067(2) Uani 1 1 d . . . . .
H18A H -0.143015 0.183242 0.888470 0.100 Uiso 1 1 calc GR . . . .
H18B H -0.193641 0.196334 0.974896 0.100 Uiso 1 1 calc GR . . . .
H18C H -0.051677 0.179162 0.944209 0.100 Uiso 1 1 calc GR . . . .
C49 C 0.7552(6) 0.8627(6) 0.0512(3) 0.064(2) Uani 1 1 d . . . . .
H49A H 0.723307 0.931311 0.074059 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.783656 0.888522 -0.003659 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.822262 0.822558 0.074383 0.096 Uiso 1 1 calc GR . . . .
C20 C -0.2413(5) 0.4055(8) 0.8874(3) 0.072(2) Uani 1 1 d . . . . .
H20A H -0.234403 0.490177 0.868606 0.108 Uiso 1 1 calc GR . . . .
H20B H -0.305064 0.392526 0.933017 0.108 Uiso 1 1 calc GR . . . .
H20C H -0.261005 0.370253 0.847983 0.108 Uiso 1 1 calc GR . . . .
C4 C 0.4535(7) 0.8879(6) 0.7649(4) 0.0653(18) Uani 1 1 d . . . . .
H4A H 0.505420 0.897789 0.714214 0.098 Uiso 1 1 calc GR . . . .
H4B H 0.483361 0.931837 0.796317 0.098 Uiso 1 1 calc GR . . . .
H4C H 0.371118 0.917743 0.760291 0.098 Uiso 1 1 calc GR . . . .
C53 C 0.0593(6) 0.8784(6) 0.7914(4) 0.0629(17) Uani 1 1 d . . . . .
H53A H 0.013298 0.911624 0.750840 0.076 Uiso 1 1 calc R . . . .
H53B H 0.136376 0.841513 0.767505 0.076 Uiso 1 1 calc R . . . .
C1 C 0.3825(7) 0.7523(8) 0.8838(4) 0.080(2) Uani 1 1 d . . . . .
H1A H 0.299074 0.781397 0.881530 0.120 Uiso 1 1 calc GR . . . .
H1B H 0.418090 0.803065 0.908180 0.120 Uiso 1 1 calc GR . . . .
H1C H 0.383978 0.671708 0.913336 0.120 Uiso 1 1 calc GR . . . .
C2 C 0.5813(6) 0.7064(8) 0.8025(4) 0.077(2) Uani 1 1 d . . . . .
H2A H 0.582551 0.624586 0.830165 0.116 Uiso 1 1 calc GR . . . .
H2B H 0.620767 0.753757 0.827098 0.116 Uiso 1 1 calc GR . . . .
H2C H 0.624243 0.709645 0.749811 0.116 Uiso 1 1 calc GR . . . .
C52 C 0.3003(6) 0.9035(7) 0.2681(6) 0.092(3) Uani 1 1 d . . . . .
H52A H 0.364180 0.847658 0.247362 0.110 Uiso 1 1 calc R . . . .
H52B H 0.337857 0.951621 0.294003 0.110 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C53 1.722(7) . ?
Cl4 C52 1.709(8) . ?
Cl2 C53 1.744(7) . ?
Cl3 C52 1.736(8) . ?
N2 C33 1.397(5) . ?
N2 C43 1.428(5) . ?
N2 C23 1.411(5) . ?
N1 C21 1.411(5) . ?
N1 C8 1.395(5) . ?
N1 C12 1.429(5) . ?
N3 C27 1.355(5) . ?
N3 C31 1.341(6) . ?
C33 C32 1.386(5) . ?
C33 C34 1.409(5) . ?
C43 C42 1.402(6) . ?
C43 C44 1.404(6) . ?
C7 C8 1.398(5) . ?
C7 C6 1.414(6) . ?
C7 B1 1.543(6) . ?
C32 C37 1.422(5) . ?
C32 B1 1.534(6) . ?
C42 C34 1.441(5) . ?
C42 C47 1.402(5) . ?
C25 C26 1.362(5) . ?
C25 C27 1.481(5) . ?
C25 C24 1.376(6) . ?
C22 C21 1.429(5) . ?
C22 C23 1.428(5) . ?
C22 B1 1.540(6) . ?
C21 C26 1.378(5) . ?
C34 C35 1.388(6) . ?
C9 C11 1.443(6) . ?
C9 C8 1.406(5) . ?
C9 C10 1.379(5) . ?
C26 H26 0.9500 . ?
C11 C15 1.391(6) . ?
C11 C12 1.409(5) . ?
C10 H10 0.9500 . ?
C10 C5 1.400(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(6) . ?
C36 C35 1.403(5) . ?
C36 C38 1.535(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(5) . ?
C35 H35 0.9500 . ?
C23 C24 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(6) . ?
C28 C29 1.383(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.376(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(6) . ?
C38 C41 1.533(6) . ?
C38 C40 1.543(6) . ?
C38 C39 1.533(6) . ?
C12 C13 1.404(6) . ?
C46 C45 1.408(6) . ?
C46 C48 1.538(5) . ?
C24 H24 0.9500 . ?
C5 C3 1.532(6) . ?
C45 H45 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C16 C17 1.531(6) . ?
C16 C14 1.398(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(7) . ?
C3 C4 1.572(8) . ?
C3 C1 1.528(7) . ?
C3 C2 1.485(8) . ?
C48 C50 1.522(7) . ?
C48 C51 1.531(7) . ?
C48 C49 1.520(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
C17 C19 1.509(6) . ?
C17 C18 1.532(8) . ?
C17 C20 1.528(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.346(6) . ?
C14 H14 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
C33 N2 C43 107.6(3) . . ?
C33 N2 C23 121.7(3) . . ?
C23 N2 C43 130.6(3) . . ?
C21 N1 C12 130.5(3) . . ?
C8 N1 C21 121.7(3) . . ?
C8 N1 C12 107.3(3) . . ?
C31 N3 C27 117.4(4) . . ?
N2 C33 C34 109.4(3) . . ?
C32 C33 N2 126.4(3) . . ?
C32 C33 C34 124.2(4) . . ?
C42 C43 N2 108.3(3) . . ?
C42 C43 C44 118.6(4) . . ?
C44 C43 N2 133.1(4) . . ?
C8 C7 C6 114.3(3) . . ?
C8 C7 B1 115.9(3) . . ?
C6 C7 B1 129.6(4) . . ?
C33 C32 C37 114.3(3) . . ?
C33 C32 B1 116.3(3) . . ?
C37 C32 B1 129.5(3) . . ?
C43 C42 C34 107.8(3) . . ?
C43 C42 C47 121.4(4) . . ?
C47 C42 C34 130.8(4) . . ?
C26 C25 C27 122.1(4) . . ?
C26 C25 C24 118.7(4) . . ?
C24 C25 C27 119.2(4) . . ?
C21 C22 B1 122.4(3) . . ?
C23 C22 C21 115.5(3) . . ?
C23 C22 B1 122.0(3) . . ?
N1 C21 C22 117.9(3) . . ?
C26 C21 N1 121.5(3) . . ?
C26 C21 C22 120.6(3) . . ?
C33 C34 C42 106.9(3) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C42 134.3(4) . . ?
C8 C9 C11 106.5(3) . . ?
C10 C9 C11 134.0(3) . . ?
C10 C9 C8 119.5(3) . . ?
C25 C26 C21 122.5(4) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C15 C11 C9 130.8(4) . . ?
C15 C11 C12 121.4(4) . . ?
C12 C11 C9 107.8(3) . . ?
N1 C8 C7 126.5(3) . . ?
N1 C8 C9 110.1(3) . . ?
C7 C8 C9 123.3(3) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C5 120.5(3) . . ?
C5 C10 H10 119.8 . . ?
C32 C37 H37 118.0 . . ?
C36 C37 C32 124.1(4) . . ?
C36 C37 H37 118.0 . . ?
C11 C15 H15 119.7 . . ?
C16 C15 C11 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C37 C36 C35 118.4(4) . . ?
C37 C36 C38 122.7(4) . . ?
C35 C36 C38 118.9(3) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 C7 124.4(4) . . ?
C5 C6 H6 117.8 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N2 C23 C22 117.8(3) . . ?
C24 C23 N2 120.9(3) . . ?
C24 C23 C22 121.3(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
N3 C27 C25 117.0(4) . . ?
N3 C27 C28 122.0(4) . . ?
C28 C27 C25 121.0(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44 120.8 . . ?
C36 C38 C40 110.3(3) . . ?
C41 C38 C36 107.8(3) . . ?
C41 C38 C40 108.9(3) . . ?
C41 C38 C39 108.8(4) . . ?
C39 C38 C36 112.8(3) . . ?
C39 C38 C40 108.1(4) . . ?
C11 C12 N1 108.1(3) . . ?
C13 C12 N1 135.0(4) . . ?
C13 C12 C11 116.9(4) . . ?
C47 C46 C45 117.3(4) . . ?
C47 C46 C48 123.1(4) . . ?
C45 C46 C48 119.6(4) . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C10 C5 C3 122.3(3) . . ?
C6 C5 C10 117.9(4) . . ?
C6 C5 C3 119.8(4) . . ?
C44 C45 C46 124.0(4) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 C14 116.9(4) . . ?
C14 C16 C17 120.6(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C5 C3 C4 108.9(4) . . ?
C1 C3 C5 112.6(4) . . ?
C1 C3 C4 103.9(5) . . ?
C2 C3 C5 109.8(4) . . ?
C2 C3 C4 109.0(5) . . ?
C2 C3 C1 112.3(5) . . ?
C50 C48 C46 110.8(4) . . ?
C50 C48 C51 108.9(4) . . ?
C51 C48 C46 107.8(4) . . ?
C49 C48 C46 111.5(4) . . ?
C49 C48 C50 108.0(4) . . ?
C49 C48 C51 109.9(5) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(4) . . ?
C31 C30 H30 121.0 . . ?
C16 C17 C18 110.9(4) . . ?
C19 C17 C16 112.6(4) . . ?
C19 C17 C18 108.1(4) . . ?
C19 C17 C20 107.7(5) . . ?
C20 C17 C16 107.4(4) . . ?
C20 C17 C18 110.1(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 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C31 C30 123.6(4) . . ?
N3 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C32 B1 C7 129.0(4) . . ?
C32 B1 C22 115.5(3) . . ?
C22 B1 C7 115.2(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C16 C14 H14 118.3 . . ?
C13 C14 C16 123.4(4) . . ?
C13 C14 H14 118.3 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl1 C53 Cl2 114.2(4) . . ?
Cl1 C53 H53A 108.7 . . ?
Cl1 C53 H53B 108.7 . . ?
Cl2 C53 H53A 108.7 . . ?
Cl2 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl4 C52 Cl3 116.6(4) . . ?
Cl4 C52 H52A 108.1 . . ?
Cl4 C52 H52B 108.1 . . ?
Cl3 C52 H52A 108.1 . . ?
Cl3 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?


_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_7_sq
_database_code_depnum_ccdc_archive 'CCDC 2194021'
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_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         '2(C H2 Cl2), C51 H52 B N3'
_chemical_formula_sum            'C53 H56 B Cl4 N3'
_chemical_formula_weight         887.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.338(3)
_cell_length_b                   11.2565(11)
_cell_length_c                   16.2958(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.366(3)
_cell_angle_gamma                90
_cell_volume                     5381.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.835
_cell_measurement_theta_min      2.281
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.7938. 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    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37789
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.874
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 VENTURE'
_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                6547
_reflns_number_total             10722
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.1221
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3676
_refine_ls_wR_factor_ref         0.4253
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.767(3)
 0.233(3)
2. 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
3. Restrained distances
 C38-C0AA \\sim C38-C01P
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C01P) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: Cl3(0.75) C01P(0.5) H01D(0.5) H01E(0.5) H01F(0.5) H50A(0.75)
 H50B(0.75) H50C(0.25) H50D(0.25) Cl2(0.25) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 H0AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C50(H50C,H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C7(H7), C11(H11), C4(H4), C42(H42), C16(H16), C2(H2), C25(H25),
 C36(H36), C3(H3), C37(H37), C45(H45), C43(H43), C13(H13), C1(H1), C14(H14)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C48(H48A,H48B,H48C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C47(H47A,
 H47B,H47C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C01N(H01A,H01B,H01C),
 C01P(H01D,H01E,H01F), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl5 Cl 0.39056(9) 0.7904(2) 0.0407(2) 0.0808(8) Uani 1 1 d . . . . .
Cl4 Cl 0.47919(9) 0.6800(3) 0.0583(2) 0.0895(9) Uani 1 1 d . . . . .
Cl1 Cl 0.01445(12) 0.6775(4) 0.5005(3) 0.1097(11) Uani 1 1 d . . . . .
Cl3 Cl 0.11237(19) 0.6592(6) 0.5374(5) 0.1089(18) Uani 0.75 1 d . . P A 1
N1 N 0.17500(17) 0.5307(4) 0.3174(3) 0.0318(11) Uani 1 1 d . . . . .
N2 N 0.26174(17) 0.9357(4) -0.0039(3) 0.0327(11) Uani 1 1 d . . . . .
N3 N 0.33979(18) 0.5435(5) 0.3455(4) 0.0366(12) Uani 1 1 d . . . . .
C23 C 0.3394(2) 0.4356(5) 0.3895(4) 0.0336(13) Uani 1 1 d . . . . .
C27 C 0.3892(2) 0.2776(6) 0.4316(5) 0.0397(15) Uani 1 1 d . . . . .
H27 H 0.418835 0.244406 0.436910 0.048 Uiso 1 1 calc R . . . .
C24 C 0.3005(2) 0.3835(5) 0.4226(4) 0.0344(14) Uani 1 1 d . . . . .
C8 C 0.2995(2) 0.5840(5) 0.3061(4) 0.0355(14) Uani 1 1 d . . . . .
C22 C 0.3831(2) 0.3867(6) 0.3945(4) 0.0362(14) Uani 1 1 d . . . . .
C5 C 0.2635(2) 0.7698(5) 0.1249(4) 0.0328(13) Uani 1 1 d . . . . .
C9 C 0.2575(2) 0.5423(5) 0.3369(4) 0.0326(13) Uani 1 1 d . . . . .
C41 C 0.1301(2) 0.5456(5) 0.2835(5) 0.0380(15) Uani 1 1 d . . . . .
C7 C 0.3014(2) 0.6562(6) 0.2367(4) 0.0364(14) Uani 1 1 d . . . . .
H7 H 0.330187 0.683814 0.218179 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1723(2) 0.4430(6) 0.3791(4) 0.0358(14) Uani 1 1 d . . . . .
C34 C 0.1270(2) 0.4009(6) 0.3838(4) 0.0349(14) Uani 1 1 d . . . . .
C35 C 0.1497(2) 0.2738(6) 0.4954(5) 0.0406(15) Uani 1 1 d . . . . .
C17 C 0.4137(2) 0.4744(5) 0.3576(5) 0.0381(15) Uani 1 1 d . . . . .
C11 C 0.2206(2) 0.6440(6) 0.2211(4) 0.0349(14) Uani 1 1 d . . . . .
H11 H 0.193736 0.662751 0.190896 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2174(2) 0.5736(5) 0.2902(4) 0.0335(14) Uani 1 1 d . . . . .
C26 C 0.3508(2) 0.2156(5) 0.4617(5) 0.0378(15) Uani 1 1 d . . . . .
C4 C 0.2937(2) 0.8655(6) 0.1225(4) 0.0394(15) Uani 1 1 d . . . . .
H4 H 0.315896 0.875515 0.164640 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2626(2) 0.6881(6) 0.1947(5) 0.0384(15) Uani 1 1 d . . . . .
C42 C 0.1121(2) 0.6256(6) 0.2265(5) 0.0394(15) Uani 1 1 d . . . . .
H42 H 0.130962 0.682712 0.200463 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4601(2) 0.4793(6) 0.3532(4) 0.0376(14) Uani 1 1 d . . . . .
H16 H 0.477899 0.415398 0.373925 0.045 Uiso 1 1 calc R . . . .
C2 C 0.2326(3) 0.8428(6) -0.0046(5) 0.0442(16) Uani 1 1 d . . . . .
H2 H 0.211525 0.834102 -0.048650 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3076(2) 0.2715(6) 0.4571(5) 0.0400(15) Uani 1 1 d . . . . .
H25 H 0.282057 0.230558 0.478691 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4819(2) 0.5795(6) 0.3179(5) 0.0435(16) Uani 1 1 d . . . . .
C36 C 0.1168(2) 0.3161(6) 0.4423(5) 0.0393(15) Uani 1 1 d . . . . .
H36 H 0.086515 0.286526 0.445940 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2909(2) 0.9472(6) 0.0571(5) 0.0404(15) Uani 1 1 d . . . . .
H3 H 0.311062 1.013309 0.057041 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1947(2) 0.3220(6) 0.4888(5) 0.0390(15) Uani 1 1 d . . . . .
H37 H 0.217154 0.295513 0.526847 0.047 Uiso 1 1 calc R . . . .
C45 C 0.0544(2) 0.4635(5) 0.3052(5) 0.0388(15) Uani 1 1 d . . . . .
H45 H 0.034956 0.409746 0.333150 0.047 Uiso 1 1 calc R . . . .
C12 C 0.3857(2) 0.5671(6) 0.3294(4) 0.0405(15) Uani 1 1 d . . . . .
C32 C 0.2075(2) 0.4047(5) 0.4304(4) 0.0345(14) Uani 1 1 d . . . . .
C43 C 0.0656(2) 0.6193(7) 0.2089(5) 0.0439(16) Uani 1 1 d . . . . .
H43 H 0.053407 0.673148 0.169590 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4066(3) 0.6674(6) 0.2940(5) 0.0481(18) Uani 1 1 d . . . . .
H13 H 0.388687 0.731793 0.274243 0.058 Uiso 1 1 calc R . . . .
C1 C 0.2332(2) 0.7595(6) 0.0589(4) 0.0388(15) Uani 1 1 d . . . . .
H1 H 0.212634 0.694459 0.057024 0.047 Uiso 1 1 calc R . . . .
C40 C 0.0997(2) 0.4659(6) 0.3237(4) 0.0382(14) Uani 1 1 d . . . . .
C44 C 0.0361(2) 0.5395(6) 0.2451(5) 0.0412(16) Uani 1 1 d . . . . .
C14 C 0.4535(3) 0.6702(6) 0.2885(5) 0.0463(17) Uani 1 1 d . . . . .
H14 H 0.467300 0.737280 0.263445 0.056 Uiso 1 1 calc R . . . .
C18 C 0.5340(2) 0.5881(6) 0.3154(5) 0.0446(17) Uani 1 1 d . . . . .
C28 C 0.3567(3) 0.0877(6) 0.4927(5) 0.0478(18) Uani 1 1 d . . . . .
C20 C 0.5531(3) 0.5986(8) 0.4027(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.540594 0.669612 0.429052 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.586410 0.604721 0.400737 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.544570 0.528027 0.434372 0.084 Uiso 1 1 calc GR . . . .
C38 C 0.1392(3) 0.1851(7) 0.5638(6) 0.056(2) Uani 1 1 d D . . . .
C21 C 0.5537(3) 0.4781(7) 0.2761(7) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.539041 0.407420 0.298958 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.586591 0.474715 0.287036 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.548356 0.480898 0.216682 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.3916(3) 0.0854(8) 0.5663(7) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.421908 0.108054 0.546505 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.392954 0.005193 0.589517 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.381880 0.141593 0.608612 0.100 Uiso 1 1 calc GR . . . .
C46 C -0.0136(2) 0.5290(6) 0.2186(6) 0.0489(18) Uani 1 1 d . . . . .
C31 C 0.3128(3) 0.0327(7) 0.5226(7) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.296864 0.089120 0.558113 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.319649 -0.039862 0.553516 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.293293 0.013011 0.475373 0.099 Uiso 1 1 calc GR . . . .
B1 B 0.2560(3) 0.4667(6) 0.4199(4) 0.0326(15) Uani 1 1 d . . . . .
C48 C -0.0175(4) 0.4615(11) 0.1404(9) 0.085(3) Uani 1 1 d . . . . .
H48A H -0.006613 0.510867 0.094995 0.128 Uiso 1 1 calc GR . . . .
H48B H -0.049412 0.439913 0.130632 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.001054 0.389203 0.143980 0.128 Uiso 1 1 calc GR . . . .
C19 C 0.5503(3) 0.6949(8) 0.2675(8) 0.070(3) Uani 1 1 d . . . . .
H19A H 0.536482 0.694115 0.212628 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.583576 0.692057 0.262708 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.541442 0.767782 0.296201 0.106 Uiso 1 1 calc GR . . . .
C30 C 0.3739(4) 0.0082(8) 0.4217(8) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.350014 0.001504 0.379523 0.125 Uiso 1 1 calc GR . . . .
H30B H 0.381242 -0.071005 0.442929 0.125 Uiso 1 1 calc GR . . . .
H30C H 0.401183 0.043744 0.397631 0.125 Uiso 1 1 calc GR . . . .
C47 C -0.0351(3) 0.6539(8) 0.2066(7) 0.064(2) Uani 1 1 d . . . . .
H47A H -0.030767 0.700763 0.256737 0.095 Uiso 1 1 calc GR . . . .
H47B H -0.067708 0.645543 0.194941 0.095 Uiso 1 1 calc GR . . . .
H47C H -0.020241 0.694107 0.160608 0.095 Uiso 1 1 calc GR . . . .
C51 C 0.4425(3) 0.7608(10) -0.0040(8) 0.075(3) Uani 1 1 d . . . . .
H51A H 0.457287 0.837021 -0.018480 0.090 Uiso 1 1 calc R . . . .
H51B H 0.437257 0.716168 -0.055543 0.090 Uiso 1 1 calc R . . . .
C39 C 0.1787(4) 0.1049(10) 0.5850(8) 0.083(4) Uani 1 1 d . . . . .
H39A H 0.188797 0.063432 0.535518 0.125 Uiso 1 1 calc GR . . . .
H39B H 0.168998 0.046542 0.626052 0.125 Uiso 1 1 calc GR . . . .
H39C H 0.203819 0.152424 0.607343 0.125 Uiso 1 1 calc GR . . . .
C49 C -0.0440(3) 0.4726(10) 0.2886(9) 0.088(4) Uani 1 1 d . . . . .
H49A H -0.029208 0.400795 0.309752 0.132 Uiso 1 1 calc GR . . . .
H49B H -0.074042 0.452144 0.265980 0.132 Uiso 1 1 calc GR . . . .
H49C H -0.047617 0.530173 0.333185 0.132 Uiso 1 1 calc GR . . . .
C01N C 0.1001(5) 0.1014(17) 0.5339(13) 0.163(10) Uani 1 1 d . . . . .
H01A H 0.070547 0.139088 0.544403 0.245 Uiso 1 1 calc GR . . . .
H01B H 0.101812 0.025813 0.563574 0.245 Uiso 1 1 calc GR . . . .
H01C H 0.103220 0.086811 0.474919 0.245 Uiso 1 1 calc GR . . . .
C01P C 0.1407(10) 0.251(3) 0.6461(14) 0.093(8) Uani 0.5 1 d D U P B 1
H01D H 0.161138 0.319691 0.641784 0.140 Uiso 0.5 1 calc GR . P B 1
H01E H 0.152012 0.197421 0.689017 0.140 Uiso 0.5 1 calc GR . P B 1
H01F H 0.110019 0.278286 0.660092 0.140 Uiso 0.5 1 calc GR . P B 1
C50 C 0.0674(5) 0.666(2) 0.4660(11) 0.138(7) Uani 1 1 d . . . . .
H50A H 0.073034 0.735272 0.429713 0.166 Uiso 0.75 1 calc R . P A 1
H50B H 0.068961 0.594229 0.431292 0.166 Uiso 0.75 1 calc R . P A 1
H50C H 0.076103 0.581381 0.464637 0.166 Uiso 0.25 1 calc R . P A 2
H50D H 0.068308 0.696669 0.408974 0.166 Uiso 0.25 1 calc R . P A 2
Cl2 Cl 0.1051(9) 0.740(3) 0.522(2) 0.169(12) Uani 0.25 1 d . . P A 2
C0AA C 0.1150(7) 0.2439(19) 0.6327(11) 0.064(5) Uani 0.5 1 d D U P B 2
H0AA H 0.136195 0.295535 0.662608 0.096 Uiso 0.5 1 calc GR . P B 2
H0AB H 0.102979 0.183319 0.669971 0.096 Uiso 0.5 1 calc GR . P B 2
H0AC H 0.089699 0.291540 0.610790 0.096 Uiso 0.5 1 calc GR . P B 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
Cl5 C51 1.726(10) . ?
Cl4 C51 1.733(11) . ?
Cl1 C50 1.660(14) . ?
Cl3 C50 1.757(18) . ?
N1 C41 1.434(9) . ?
N1 C33 1.411(8) . ?
N1 C10 1.410(8) . ?
N2 C2 1.350(9) . ?
N2 C3 1.314(9) . ?
N2 B1 1.667(9) 4_575 ?
N3 C23 1.410(8) . ?
N3 C8 1.418(8) . ?
N3 C12 1.399(9) . ?
C23 C24 1.394(9) . ?
C23 C22 1.398(9) . ?
C27 H27 0.9500 . ?
C27 C22 1.380(9) . ?
C27 C26 1.416(10) . ?
C24 C25 1.395(9) . ?
C24 B1 1.609(9) . ?
C8 C9 1.414(9) . ?
C8 C7 1.393(10) . ?
C22 C17 1.465(9) . ?
C5 C4 1.396(9) . ?
C5 C6 1.463(10) . ?
C5 C1 1.395(10) . ?
C9 C10 1.439(9) . ?
C9 B1 1.598(10) . ?
C41 C42 1.396(10) . ?
C41 C40 1.428(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.373(10) . ?
C33 C34 1.414(9) . ?
C33 C32 1.393(9) . ?
C34 C36 1.383(10) . ?
C34 C40 1.457(9) . ?
C35 C36 1.377(10) . ?
C35 C37 1.432(9) . ?
C35 C38 1.529(11) . ?
C17 C16 1.365(10) . ?
C17 C12 1.403(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(9) . ?
C11 C6 1.400(9) . ?
C26 C25 1.416(9) . ?
C26 C28 1.535(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.420(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.396(10) . ?
C25 H25 0.9500 . ?
C15 C14 1.399(10) . ?
C15 C18 1.533(10) . ?
C36 H36 0.9500 . ?
C3 H3 0.9500 . ?
C37 H37 0.9500 . ?
C37 C32 1.385(9) . ?
C45 H45 0.9500 . ?
C45 C40 1.362(10) . ?
C45 C44 1.404(10) . ?
C12 C13 1.410(10) . ?
C32 B1 1.595(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C1 H1 0.9500 . ?
C44 C46 1.524(10) . ?
C14 H14 0.9500 . ?
C18 C20 1.531(12) . ?
C18 C21 1.511(11) . ?
C18 C19 1.513(11) . ?
C28 C29 1.573(13) . ?
C28 C31 1.513(11) . ?
C28 C30 1.551(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 C39 1.506(13) . ?
C38 C01N 1.562(17) . ?
C38 C01P 1.53(2) . ?
C38 C0AA 1.488(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 C48 1.488(15) . ?
C46 C47 1.552(11) . ?
C46 C49 1.585(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
C01P H01D 0.9800 . ?
C01P H01E 0.9800 . ?
C01P H01F 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 Cl2 1.65(3) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 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
C33 N1 C41 107.4(5) . . ?
C10 N1 C41 130.5(6) . . ?
C10 N1 C33 121.2(5) . . ?
C2 N2 B1 116.3(5) . 4_575 ?
C3 N2 C2 119.5(6) . . ?
C3 N2 B1 124.1(5) . 4_575 ?
C23 N3 C8 119.8(5) . . ?
C12 N3 C23 105.6(5) . . ?
C12 N3 C8 130.9(5) . . ?
C24 C23 N3 124.7(6) . . ?
C24 C23 C22 124.3(6) . . ?
C22 C23 N3 111.0(6) . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.3(6) . . ?
C26 C27 H27 120.3 . . ?
C23 C24 C25 114.6(6) . . ?
C23 C24 B1 114.3(6) . . ?
C25 C24 B1 131.0(6) . . ?
C9 C8 N3 117.3(6) . . ?
C7 C8 N3 121.1(6) . . ?
C7 C8 C9 121.5(6) . . ?
C23 C22 C17 105.9(6) . . ?
C27 C22 C23 119.5(6) . . ?
C27 C22 C17 134.6(6) . . ?
C4 C5 C6 121.4(6) . . ?
C1 C5 C4 116.3(6) . . ?
C1 C5 C6 122.3(6) . . ?
C8 C9 C10 116.1(6) . . ?
C8 C9 B1 120.5(6) . . ?
C10 C9 B1 123.4(6) . . ?
C42 C41 N1 132.5(6) . . ?
C42 C41 C40 118.4(6) . . ?
C40 C41 N1 108.9(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
N1 C33 C34 109.3(5) . . ?
C32 C33 N1 126.8(6) . . ?
C32 C33 C34 123.9(6) . . ?
C33 C34 C40 107.9(6) . . ?
C36 C34 C33 118.4(6) . . ?
C36 C34 C40 133.6(6) . . ?
C36 C35 C37 117.7(6) . . ?
C36 C35 C38 122.8(6) . . ?
C37 C35 C38 119.4(7) . . ?
C16 C17 C22 131.4(6) . . ?
C16 C17 C12 122.3(6) . . ?
C12 C17 C22 106.1(6) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C6 121.2(6) . . ?
C6 C11 H11 119.4 . . ?
N1 C10 C9 118.0(6) . . ?
C11 C10 N1 121.1(6) . . ?
C11 C10 C9 120.9(6) . . ?
C27 C26 C25 118.4(6) . . ?
C27 C26 C28 119.2(6) . . ?
C25 C26 C28 122.2(6) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C7 C6 C5 122.3(6) . . ?
C7 C6 C11 118.9(6) . . ?
C11 C6 C5 118.8(6) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 C41 118.1(6) . . ?
C43 C42 H42 121.0 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
N2 C2 H2 119.7 . . ?
N2 C2 C1 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C24 C25 C26 123.6(6) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C16 C15 C18 120.8(6) . . ?
C14 C15 C16 116.7(6) . . ?
C14 C15 C18 122.4(6) . . ?
C34 C36 H36 119.4 . . ?
C35 C36 C34 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
N2 C3 C4 122.8(6) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C35 C37 H37 118.0 . . ?
C32 C37 C35 124.0(6) . . ?
C32 C37 H37 118.0 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
N3 C12 C17 111.1(5) . . ?
N3 C12 C13 130.5(6) . . ?
C17 C12 C13 118.3(6) . . ?
C33 C32 B1 117.3(6) . . ?
C37 C32 C33 114.7(6) . . ?
C37 C32 B1 127.9(6) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 C42 124.0(7) . . ?
C44 C43 H43 118.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.6 . . ?
C5 C1 C2 121.4(6) . . ?
C5 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C41 C40 C34 106.4(6) . . ?
C45 C40 C41 121.6(6) . . ?
C45 C40 C34 132.0(6) . . ?
C45 C44 C46 120.7(6) . . ?
C43 C44 C45 117.2(6) . . ?
C43 C44 C46 122.0(7) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 C15 123.5(6) . . ?
C13 C14 H14 118.2 . . ?
C20 C18 C15 109.8(6) . . ?
C21 C18 C15 110.1(6) . . ?
C21 C18 C20 108.6(7) . . ?
C21 C18 C19 108.0(7) . . ?
C19 C18 C15 112.5(6) . . ?
C19 C18 C20 107.7(7) . . ?
C26 C28 C29 109.7(6) . . ?
C26 C28 C30 109.4(7) . . ?
C31 C28 C26 113.3(6) . . ?
C31 C28 C29 107.5(7) . . ?
C31 C28 C30 106.6(7) . . ?
C30 C28 C29 110.2(8) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C38 C01N 108.4(8) . . ?
C35 C38 C01P 108.5(13) . . ?
C39 C38 C35 113.7(7) . . ?
C39 C38 C01N 105.8(10) . . ?
C39 C38 C01P 94.1(15) . . ?
C01P C38 C01N 125.6(15) . . ?
C0AA C38 C35 111.0(10) . . ?
C0AA C38 C39 117.7(11) . . ?
C0AA C38 C01N 98.6(14) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C46 C47 110.6(6) . . ?
C44 C46 C49 111.7(7) . . ?
C48 C46 C44 110.6(7) . . ?
C48 C46 C47 109.0(8) . . ?
C48 C46 C49 111.8(9) . . ?
C47 C46 C49 102.9(7) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 B1 N2 106.5(5) . 4_576 ?
C9 B1 N2 106.0(5) . 4_576 ?
C9 B1 C24 107.8(5) . . ?
C32 B1 N2 107.1(5) . 4_576 ?
C32 B1 C24 117.9(5) . . ?
C32 B1 C9 110.7(5) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl5 C51 Cl4 113.6(6) . . ?
Cl5 C51 H51A 108.8 . . ?
Cl5 C51 H51B 108.8 . . ?
Cl4 C51 H51A 108.8 . . ?
Cl4 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
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 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C01N H01A 109.5 . . ?
C38 C01N H01B 109.5 . . ?
C38 C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
C38 C01P H01D 109.5 . . ?
C38 C01P H01E 109.5 . . ?
C38 C01P H01F 109.5 . . ?
H01D C01P H01E 109.5 . . ?
H01D C01P H01F 109.5 . . ?
H01E C01P H01F 109.5 . . ?
Cl1 C50 Cl3 118.6(10) . . ?
Cl1 C50 H50A 107.7 . . ?
Cl1 C50 H50B 107.7 . . ?
Cl1 C50 H50C 108.9 . . ?
Cl1 C50 H50D 108.9 . . ?
Cl3 C50 H50A 107.7 . . ?
Cl3 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
H50C C50 H50D 107.7 . . ?
Cl2 C50 Cl1 113.5(14) . . ?
Cl2 C50 H50C 108.9 . . ?
Cl2 C50 H50D 108.9 . . ?
C38 C0AA H0AA 109.5 . . ?
C38 C0AA H0AB 109.5 . . ?
C38 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 0.694
2 0 0 1.388
0 1 1 2.199
-1 0 2 2.590
-1 2 2 4.453
0 2 2 4.401
1 1 3 4.227
0 2 3 5.217
-4 0 4 5.711
-2 0 4 5.186
0 0 4 5.004
1 0 4 5.057
-2 1 5 6.657
0 3 5 8.304
-8 0 6 9.342
-6 0 6 8.585
1 0 6 7.555
-1 1 6 7.763

_platon_squeeze_details          
;
TITL 7_a.res in P2(1)/c
CELL   29.3380   11.2565   16.2958     90.00     90.37     90.00
SPGR P21/c
# Solvent Accessible Volume =      1269
# Electrons Found in S.A.V. =       234
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.162 0.624 0.860 !       3.56 eA-3
C102 0.200 0.921 0.349 !       2.75 eA-3
C103 0.697 0.767 0.294 !       2.63 eA-3
C104 0.748 0.579 0.220 !       2.52 eA-3
C105 0.689 0.711 0.265 !       2.48 eA-3
C106 0.242 0.149 0.252 !       2.29 eA-3
Q107 0.483 0.807 0.516 !       2.22 eA-3
C108 0.724 0.822 0.768 !       2.16 eA-3
Q109 0.893 0.267 0.479 !       2.08 eA-3
Q110 0.600 0.259 0.424 !       2.04 eA-3
Q111 0.383 0.700 0.499 !       1.99 eA-3
C112 0.233 0.997 0.312 !       1.88 eA-3
C113 0.733 0.713 0.280 !       1.84 eA-3
C114 0.197 0.481 0.858 !       1.68 eA-3
Q115 0.449 1.002 0.231 !       1.65 eA-3
Q116 0.174 0.527 0.315 !       1.62 eA-3
C117 0.229 0.467 0.829 !       1.61 eA-3
C118 0.828 0.030 0.701 !       1.60 eA-3
Q119 0.964 0.639 0.205 !       1.58 eA-3
Q120 0.586 0.538 0.640 !       1.57 eA-3
Q121 0.282 0.971 0.247 !       1.54 eA-3
C122 0.789 0.574 0.191 !       1.50 eA-3
Q123 0.766 0.261 0.438 !       1.49 eA-3
C124 0.811 0.575 0.206 !       1.48 eA-3
C125 0.766 0.750 0.295 !       1.47 eA-3
C126 0.878 0.404 0.156 !       1.40 eA-3
Q127 0.866 0.440 0.364 !       1.39 eA-3
Q128 0.353 0.242 0.450 !       1.36 eA-3
Q129 0.093 0.379 0.843 !       1.34 eA-3
Q130 0.138 0.229 0.154 !       1.34 eA-3
C131 0.246 0.210 0.783 !       1.34 eA-3
C132 0.201 0.992 0.286 !       1.33 eA-3
Q133 0.658 0.937 0.112 !       1.33 eA-3
Q134 0.107 0.611 0.218 !       1.32 eA-3
C135 0.145 0.043 0.215 !       1.29 eA-3
Q136 0.109 0.445 0.331 !       1.29 eA-3
Q137 0.691 0.716 0.530 !       1.29 eA-3
C138 0.734 0.786 0.317 !       1.29 eA-3
Q139 0.984 0.394 0.506 !       1.28 eA-3
Q140 0.297 0.589 0.309 !       1.28 eA-3
Q141 0.635 0.812 0.319 !       1.28 eA-3
Q142 0.706 0.208 0.061 !       1.27 eA-3
Q143 0.709 0.135 0.873 !       1.26 eA-3
Q144 0.672 0.786 0.890 !       1.25 eA-3
Q145 0.809 0.621 0.076 !       1.25 eA-3
Q146 0.476 0.398 0.273 !       1.24 eA-3
Q147 0.556 0.196 0.060 !       1.22 eA-3
Q148 0.476 0.791 0.037 !       1.22 eA-3
Q149 0.304 0.454 0.021 !       1.22 eA-3
Q150 0.661 0.013 0.155 !       1.21 eA-3
Q151 0.552 0.796 0.763 !       1.21 eA-3
C152 0.241 0.097 0.375 !       1.21 eA-3
C153 0.177 0.057 0.155 !       1.21 eA-3
Q154 0.027 0.740 0.524 !       1.21 eA-3
Q155 0.099 0.438 0.782 !       1.21 eA-3
Q156 0.905 0.855 0.437 !       1.21 eA-3
Q157 0.521 0.932 0.454 !       1.20 eA-3
Q158 0.883 0.505 0.091 !       1.18 eA-3
Q159 0.618 0.501 0.030 !       1.18 eA-3
C160 0.808 0.915 0.653 !       1.17 eA-3
Q161 0.216 0.575 0.298 !       1.17 eA-3
Q162 0.287 0.545 0.567 !       1.17 eA-3
Q163 0.499 0.978 0.654 !       1.17 eA-3
Q164 0.961 0.043 0.254 !       1.16 eA-3
Q165 0.321 0.420 0.708 !       1.16 eA-3
Q166 0.886 0.659 0.109 !       1.15 eA-3
Q167 0.174 0.540 0.564 !       1.15 eA-3
Q168 0.870 0.053 0.216 !       1.15 eA-3
Q169 0.226 0.217 0.013 !       1.15 eA-3
Q170 0.172 0.314 0.247 !       1.14 eA-3
Q171 0.962 0.752 0.267 !       1.13 eA-3
Q172 0.883 0.379 0.295 !       1.13 eA-3
Q173 0.122 0.562 0.953 !       1.13 eA-3
Q174 0.871 0.228 0.532 !       1.11 eA-3
C175 0.171 0.955 0.220 !       1.11 eA-3
Q176 0.049 0.899 0.392 !       1.11 eA-3
Q177 0.429 0.053 0.752 !       1.09 eA-3
Q178 0.759 0.665 0.090 !       1.09 eA-3
Q179 0.889 0.064 0.516 !       1.09 eA-3
Q180 0.862 0.264 0.423 !       1.09 eA-3
Q181 0.704 0.613 0.310 !       1.09 eA-3
Q182 0.766 0.449 0.258 !       1.08 eA-3
Q183 0.301 0.315 0.791 !       1.08 eA-3
Q184 0.538 0.374 0.423 !       1.08 eA-3
Q185 0.788 0.663 0.826 !       1.07 eA-3
Q186 0.011 0.069 0.265 !       1.07 eA-3
Q187 0.548 0.862 0.893 !       1.06 eA-3
Q188 0.391 0.257 0.172 !       1.06 eA-3
Q189 0.740 0.043 0.172 !       1.06 eA-3
Q190 0.529 0.198 0.408 !       1.06 eA-3
Q191 0.525 0.193 0.652 !       1.06 eA-3
Q192 0.709 0.564 0.112 !       1.04 eA-3
Q193 0.008 0.844 0.895 !       1.04 eA-3
C194 0.719 0.822 0.325 !       1.03 eA-3
Q195 0.307 0.862 0.280 !       1.03 eA-3
Q196 0.805 0.500 0.437 !       1.03 eA-3
Q197 0.827 0.700 0.079 !       1.02 eA-3
Q198 0.155 0.209 0.309 !       1.02 eA-3
Q199 0.343 0.166 0.672 !       1.02 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.234 0.055 0.280 297 59 ' '
2 0.766 -0.055 0.720 297 59 ' '
3 0.500 0.081 0.629 22 0 ' '
4 0.234 0.445 0.780 298 59 ' '
5 0.766 0.555 0.220 296 59 ' '
6 0.500 0.419 0.129 22 0 ' '
7 0.500 0.581 0.871 22 0 ' '
8 0.500 0.919 0.371 22 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(3)
2 0.233(3)

