# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_dsn_0m
_database_code_depnum_ccdc_archive 'CCDC 2057629'
loop_
_audit_author_name
_audit_author_address
'Y SY'
;SU
China
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_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         'C H2 Cl2, C54 H52 B N O4'
_chemical_formula_sum            'C55 H54 B Cl2 N O4'
_chemical_formula_weight         874.70
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6019(7)
_cell_length_b                   14.6860(8)
_cell_length_c                   15.0625(9)
_cell_angle_alpha                77.047(2)
_cell_angle_beta                 68.664(2)
_cell_angle_gamma                66.920(2)
_cell_volume                     2377.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.602
_cell_measurement_theta_min      2.760
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1213 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9373. 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    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27099
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_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                4984
_reflns_number_total             9651
_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         0.430
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.018
_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)+(0.0637P)²+1.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1939
_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:
 C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C16(H16), C38(H38), C18(H18), C6(H6), C31(H31), C23(H23),
 C20(H20), C47(H47), C35(H35), C44(H44), C21(H21), C40(H40), C45(H45), C41(H41)
2.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C2(H2A,H2B,
 H2C), C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C28(H28A,H28B,H28C), C49(H49A,H49B,
 H49C), C27(H27A,H27B,H27C), C50(H50A,H50B,H50C), C3(H3A,H3B,H3C), C26(H26A,
 H26B,H26C)
;
_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 0.18167(12) 0.80933(11) 0.44132(9) 0.0759(4) Uani 1 1 d . . . . .
Cl2 Cl 0.02895(13) 0.91702(12) 0.60907(11) 0.0968(5) Uani 1 1 d . . . . .
O4 O 0.4965(2) 0.60360(16) 0.79832(16) 0.0307(6) Uani 1 1 d . . . . .
O1 O 0.0765(2) 0.62590(18) 0.59161(18) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.5909(2) 0.20459(19) 0.41474(18) 0.0417(7) Uani 1 1 d . . . . .
O3 O 0.6443(2) 0.24637(16) 0.82832(17) 0.0383(6) Uani 1 1 d . . . . .
N1 N 0.2561(2) 0.4009(2) 0.41733(19) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.2928(3) 0.3066(2) 0.3850(2) 0.0271(8) Uani 1 1 d . . . . .
C13 C 0.3106(3) 0.4105(2) 0.4783(2) 0.0277(8) Uani 1 1 d . . . . .
C11 C 0.4844(3) 0.2562(2) 0.4255(2) 0.0283(8) Uani 1 1 d . . . . .
C12 C 0.4222(3) 0.3405(2) 0.4844(2) 0.0276(8) Uani 1 1 d . . . . .
C33 C 0.5758(3) 0.4252(2) 0.8182(2) 0.0272(8) Uani 1 1 d . . . . .
C32 C 0.5109(3) 0.5135(2) 0.7749(2) 0.0284(8) Uani 1 1 d . . . . .
C10 C 0.4417(3) 0.1424(2) 0.3555(2) 0.0318(8) Uani 1 1 d . . . . .
H10 H 0.519308 0.095944 0.356136 0.038 Uiso 1 1 calc R . . . .
C37 C 0.6923(3) 0.3183(2) 0.9348(2) 0.0282(8) Uani 1 1 d . . . . .
C19 C 0.1666(3) 0.4869(2) 0.3903(2) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.2159(3) 0.2779(2) 0.3579(2) 0.0299(8) Uani 1 1 d . . . . .
H7 H 0.136891 0.322970 0.359544 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3082(3) 0.4947(3) 0.6004(2) 0.0308(8) Uani 1 1 d . . . . .
H16 H 0.268584 0.547786 0.640152 0.037 Uiso 1 1 calc R . . . .
C42 C 0.6246(3) 0.5277(2) 0.9039(2) 0.0272(8) Uani 1 1 d . . . . .
C17 C 0.4183(3) 0.4243(2) 0.6080(2) 0.0303(8) Uani 1 1 d . . . . .
C24 C 0.1061(3) 0.5666(2) 0.4465(2) 0.0283(8) Uani 1 1 d . . . . .
C9 C 0.4064(3) 0.2354(2) 0.3856(2) 0.0280(8) Uani 1 1 d . . . . .
C34 C 0.5850(3) 0.3381(2) 0.7892(2) 0.0306(8) Uani 1 1 d . . . . .
C14 C 0.2545(3) 0.4897(2) 0.5366(2) 0.0293(8) Uani 1 1 d . . . . .
C15 C 0.1381(3) 0.5656(3) 0.5313(3) 0.0309(8) Uani 1 1 d . . . . .
C38 C 0.7436(3) 0.2942(2) 1.0099(2) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.745325 0.347235 1.035030 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4721(3) 0.4269(2) 0.6797(2) 0.0301(8) Uani 1 1 d . . . . .
C18 C 0.4745(3) 0.3493(2) 0.5472(2) 0.0299(8) Uani 1 1 d . . . . .
H18 H 0.551492 0.302283 0.548673 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2544(3) 0.1847(3) 0.3290(2) 0.0345(9) Uani 1 1 d . . . . .
H6 H 0.200317 0.167296 0.311181 0.041 Uiso 1 1 calc R . . . .
C43 C 0.5565(3) 0.6099(2) 0.8566(2) 0.0291(8) Uani 1 1 d . . . . .
C31 C 0.4582(3) 0.5163(3) 0.7075(2) 0.0304(8) Uani 1 1 d . . . . .
H31 H 0.413319 0.577986 0.680902 0.036 Uiso 1 1 calc R . . . .
C36 C 0.6913(3) 0.2382(2) 0.9009(2) 0.0321(8) Uani 1 1 d . . . . .
C39 C 0.7915(3) 0.1985(2) 1.0492(2) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.0211(3) 0.6528(3) 0.4178(3) 0.0330(8) Uani 1 1 d . . . . .
H23 H -0.019775 0.705941 0.457535 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1413(3) 0.4964(3) 0.3047(2) 0.0321(8) Uani 1 1 d . . . . .
H20 H 0.181591 0.443420 0.264819 0.039 Uiso 1 1 calc R . . . .
C47 C 0.6852(3) 0.5497(2) 0.9550(2) 0.0301(8) Uani 1 1 d . . . . .
H47 H 0.732856 0.495749 0.987955 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5371(3) 0.3367(3) 0.7206(2) 0.0345(9) Uani 1 1 d . . . . .
H35 H 0.548202 0.275368 0.701391 0.041 Uiso 1 1 calc R . . . .
C52 C 0.8475(3) 0.1736(2) 1.1296(2) 0.0339(8) Uani 1 1 d . . . . .
C46 C 0.6795(3) 0.6437(3) 0.9600(2) 0.0333(8) Uani 1 1 d . . . . .
C22 C -0.0056(3) 0.6634(3) 0.3342(3) 0.0334(8) Uani 1 1 d . . . . .
C5 C 0.3693(3) 0.1143(2) 0.3246(2) 0.0330(8) Uani 1 1 d . . . . .
C44 C 0.5428(3) 0.7059(2) 0.8638(2) 0.0331(8) Uani 1 1 d . . . . .
H44 H 0.491480 0.760381 0.834115 0.040 Uiso 1 1 calc R . . . .
C21 C 0.0581(3) 0.5826(3) 0.2784(3) 0.0349(9) Uani 1 1 d . . . . .
H21 H 0.043043 0.587585 0.219810 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7871(3) 0.1216(3) 1.0108(3) 0.0366(9) Uani 1 1 d . . . . .
H40 H 0.819075 0.054791 1.035845 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6044(3) 0.7222(3) 0.9147(3) 0.0358(9) Uani 1 1 d . . . . .
H45 H 0.595481 0.788534 0.918967 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7377(3) 0.1407(3) 0.9378(3) 0.0372(9) Uani 1 1 d . . . . .
H41 H 0.735375 0.087652 0.913063 0.045 Uiso 1 1 calc R . . . .
C25 C -0.0933(3) 0.7594(3) 0.2999(3) 0.0390(9) Uani 1 1 d . . . . .
C48 C 0.7564(4) 0.6631(3) 1.0078(3) 0.0421(10) Uani 1 1 d . . . . .
C53 C 0.8346(4) 0.2667(3) 1.1678(3) 0.0446(10) Uani 1 1 d . . . . .
H53A H 0.871914 0.308394 1.115297 0.067 Uiso 1 1 calc GR . . . .
H53B H 0.875247 0.247152 1.217102 0.067 Uiso 1 1 calc GR . . . .
H53C H 0.748511 0.304077 1.195677 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.4137(4) 0.0113(3) 0.2913(3) 0.0425(10) Uani 1 1 d . . . . .
B1 B 0.6337(3) 0.4241(3) 0.8906(3) 0.0282(9) Uani 1 1 d . . . . .
C55 C 0.7846(4) 0.1117(3) 1.2133(3) 0.0507(11) Uani 1 1 d . . . . .
H55A H 0.698829 0.151222 1.239249 0.076 Uiso 1 1 calc GR . . . .
H55B H 0.823557 0.092828 1.263549 0.076 Uiso 1 1 calc GR . . . .
H55C H 0.791368 0.051643 1.190391 0.076 Uiso 1 1 calc GR . . . .
C54 C 0.9831(4) 0.1121(3) 1.0923(3) 0.0571(12) Uani 1 1 d . . . . .
H54A H 0.992075 0.049419 1.072967 0.086 Uiso 1 1 calc GR . . . .
H54B H 1.020114 0.098025 1.143182 0.086 Uiso 1 1 calc GR . . . .
H54C H 1.023351 0.149737 1.037179 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.5357(4) -0.0043(3) 0.2103(3) 0.0632(13) Uani 1 1 d . . . . .
H2A H 0.523973 0.045796 0.156277 0.095 Uiso 1 1 calc GR . . . .
H2B H 0.565514 -0.070865 0.189306 0.095 Uiso 1 1 calc GR . . . .
H2C H 0.594937 0.002163 0.234097 0.095 Uiso 1 1 calc GR . . . .
C4 C 0.3259(4) -0.0020(3) 0.2522(4) 0.0613(13) Uani 1 1 d . . . . .
H4A H 0.249383 0.002641 0.303496 0.092 Uiso 1 1 calc GR . . . .
H4B H 0.360869 -0.067372 0.227696 0.092 Uiso 1 1 calc GR . . . .
H4C H 0.310617 0.050070 0.200268 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.1511(4) 0.8140(3) 0.5639(3) 0.0562(12) Uani 1 1 d . . . . .
H29A H 0.134678 0.753125 0.599578 0.067 Uiso 1 1 calc R . . . .
H29B H 0.223900 0.814682 0.574415 0.067 Uiso 1 1 calc R . . . .
C51 C 0.7939(5) 0.5778(3) 1.0819(3) 0.0663(14) Uani 1 1 d . . . . .
H51A H 0.721458 0.566201 1.128925 0.099 Uiso 1 1 calc GR . . . .
H51B H 0.837107 0.594968 1.114519 0.099 Uiso 1 1 calc GR . . . .
H51C H 0.847103 0.517339 1.049831 0.099 Uiso 1 1 calc GR . . . .
C28 C -0.1582(4) 0.8351(3) 0.3719(3) 0.0709(15) Uani 1 1 d . . . . .
H28A H -0.200922 0.805597 0.432545 0.106 Uiso 1 1 calc GR . . . .
H28B H -0.216789 0.892753 0.347776 0.106 Uiso 1 1 calc GR . . . .
H28C H -0.099230 0.856336 0.382129 0.106 Uiso 1 1 calc GR . . . .
C49 C 0.6867(5) 0.7586(3) 1.0586(4) 0.0689(14) Uani 1 1 d . . . . .
H49A H 0.672303 0.816029 1.011077 0.103 Uiso 1 1 calc GR . . . .
H49B H 0.734397 0.765635 1.093957 0.103 Uiso 1 1 calc GR . . . .
H49C H 0.608856 0.755320 1.103365 0.103 Uiso 1 1 calc GR . . . .
C27 C -0.1929(5) 0.7338(4) 0.2837(4) 0.0807(16) Uani 1 1 d . . . . .
H27A H -0.155671 0.689353 0.232587 0.121 Uiso 1 1 calc GR . . . .
H27B H -0.252497 0.795032 0.265309 0.121 Uiso 1 1 calc GR . . . .
H27C H -0.233346 0.700719 0.342936 0.121 Uiso 1 1 calc GR . . . .
C50 C 0.8694(4) 0.6738(5) 0.9292(4) 0.0901(19) Uani 1 1 d . . . . .
H50A H 0.916814 0.611241 0.899534 0.135 Uiso 1 1 calc GR . . . .
H50B H 0.918661 0.689831 0.956870 0.135 Uiso 1 1 calc GR . . . .
H50C H 0.845555 0.727292 0.880590 0.135 Uiso 1 1 calc GR . . . .
C3 C 0.4341(5) -0.0673(3) 0.3747(4) 0.0746(16) Uani 1 1 d . . . . .
H3A H 0.495369 -0.061582 0.396670 0.112 Uiso 1 1 calc GR . . . .
H3B H 0.462231 -0.133627 0.353759 0.112 Uiso 1 1 calc GR . . . .
H3C H 0.357885 -0.057097 0.427384 0.112 Uiso 1 1 calc GR . . . .
C26 C -0.0259(5) 0.8022(4) 0.2064(4) 0.119(3) Uani 1 1 d . . . . .
H26A H 0.032675 0.823986 0.216589 0.179 Uiso 1 1 calc GR . . . .
H26B H -0.083476 0.859184 0.180635 0.179 Uiso 1 1 calc GR . . . .
H26C H 0.017010 0.751445 0.160971 0.179 Uiso 1 1 calc GR . . . .


_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 C29 1.755(5) . ?
Cl2 C29 1.731(4) . ?
O4 C32 1.373(4) . ?
O4 C43 1.388(4) . ?
O1 C15 1.233(4) . ?
O2 C11 1.225(4) . ?
O3 C34 1.377(4) . ?
O3 C36 1.386(4) . ?
N1 C8 1.417(4) . ?
N1 C13 1.388(4) . ?
N1 C19 1.421(4) . ?
C8 C7 1.404(4) . ?
C8 C9 1.404(4) . ?
C13 C12 1.401(4) . ?
C13 C14 1.409(5) . ?
C11 C12 1.469(5) . ?
C11 C9 1.473(4) . ?
C12 C18 1.386(4) . ?
C33 C32 1.396(4) . ?
C33 C34 1.393(4) . ?
C33 B1 1.512(5) . ?
C32 C31 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(5) . ?
C10 C5 1.383(5) . ?
C37 C38 1.412(4) . ?
C37 C36 1.390(5) . ?
C37 B1 1.548(5) . ?
C19 C24 1.393(5) . ?
C19 C20 1.403(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(5) . ?
C16 C14 1.389(4) . ?
C42 C43 1.396(4) . ?
C42 C47 1.417(4) . ?
C42 B1 1.534(5) . ?
C17 C30 1.482(5) . ?
C17 C18 1.386(5) . ?
C24 C15 1.469(5) . ?
C24 C23 1.402(4) . ?
C34 C35 1.380(5) . ?
C14 C15 1.471(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C30 C31 1.394(5) . ?
C30 C35 1.398(5) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.399(5) . ?
C43 C44 1.376(5) . ?
C31 H31 0.9500 . ?
C36 C41 1.387(5) . ?
C39 C52 1.522(5) . ?
C39 C40 1.407(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.371(5) . ?
C35 H35 0.9500 . ?
C52 C53 1.529(5) . ?
C52 C55 1.540(5) . ?
C52 C54 1.539(5) . ?
C46 C45 1.398(5) . ?
C46 C48 1.535(5) . ?
C22 C21 1.402(5) . ?
C22 C25 1.531(5) . ?
C5 C1 1.525(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C21 H21 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.378(5) . ?
C45 H45 0.9500 . ?
C41 H41 0.9500 . ?
C25 C28 1.504(6) . ?
C25 C27 1.553(6) . ?
C25 C26 1.501(6) . ?
C48 C51 1.527(5) . ?
C48 C49 1.534(5) . ?
C48 C50 1.524(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C1 C2 1.545(6) . ?
C1 C4 1.518(5) . ?
C1 C3 1.527(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C32 O4 C43 121.2(2) . . ?
C34 O3 C36 120.9(3) . . ?
C8 N1 C19 123.5(3) . . ?
C13 N1 C8 118.5(3) . . ?
C13 N1 C19 117.9(3) . . ?
C7 C8 N1 122.2(3) . . ?
C7 C8 C9 117.5(3) . . ?
C9 C8 N1 120.1(3) . . ?
N1 C13 C12 120.6(3) . . ?
N1 C13 C14 121.1(3) . . ?
C12 C13 C14 118.3(3) . . ?
O2 C11 C12 122.5(3) . . ?
O2 C11 C9 123.0(3) . . ?
C12 C11 C9 114.5(3) . . ?
C13 C12 C11 120.6(3) . . ?
C18 C12 C13 120.2(3) . . ?
C18 C12 C11 119.2(3) . . ?
C32 C33 B1 122.4(3) . . ?
C34 C33 C32 115.5(3) . . ?
C34 C33 B1 122.1(3) . . ?
O4 C32 C33 120.2(3) . . ?
O4 C32 C31 116.4(3) . . ?
C31 C32 C33 123.4(3) . . ?
C9 C10 H10 118.5 . . ?
C5 C10 H10 118.5 . . ?
C5 C10 C9 123.0(3) . . ?
C38 C37 B1 126.4(3) . . ?
C36 C37 C38 115.6(3) . . ?
C36 C37 B1 118.0(3) . . ?
C24 C19 N1 120.2(3) . . ?
C24 C19 C20 118.2(3) . . ?
C20 C19 N1 121.5(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C17 C16 H16 118.9 . . ?
C14 C16 H16 118.9 . . ?
C14 C16 C17 122.2(3) . . ?
C43 C42 C47 115.2(3) . . ?
C43 C42 B1 117.9(3) . . ?
C47 C42 B1 126.7(3) . . ?
C16 C17 C30 122.0(3) . . ?
C18 C17 C16 117.1(3) . . ?
C18 C17 C30 120.9(3) . . ?
C19 C24 C15 120.8(3) . . ?
C19 C24 C23 120.1(3) . . ?
C23 C24 C15 118.8(3) . . ?
C8 C9 C11 120.1(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C11 119.5(3) . . ?
O3 C34 C33 120.9(3) . . ?
O3 C34 C35 115.6(3) . . ?
C35 C34 C33 123.5(3) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C14 C13 119.8(3) . . ?
C16 C14 C15 120.2(3) . . ?
O1 C15 C24 123.6(3) . . ?
O1 C15 C14 121.7(3) . . ?
C24 C15 C14 114.6(3) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 C37 124.4(3) . . ?
C39 C38 H38 117.8 . . ?
C31 C30 C17 121.7(3) . . ?
C31 C30 C35 119.8(3) . . ?
C35 C30 C17 118.5(3) . . ?
C12 C18 C17 122.3(3) . . ?
C12 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C7 C6 H6 118.4 . . ?
C7 C6 C5 123.2(3) . . ?
C5 C6 H6 118.4 . . ?
O4 C43 C42 124.0(3) . . ?
C44 C43 O4 113.5(3) . . ?
C44 C43 C42 122.5(3) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
O3 C36 C37 124.4(3) . . ?
O3 C36 C41 113.1(3) . . ?
C41 C36 C37 122.6(3) . . ?
C38 C39 C52 123.8(3) . . ?
C38 C39 C40 116.5(3) . . ?
C40 C39 C52 119.8(3) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 118.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C42 C47 H47 117.8 . . ?
C46 C47 C42 124.4(3) . . ?
C46 C47 H47 117.8 . . ?
C34 C35 C30 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
C39 C52 C53 112.4(3) . . ?
C39 C52 C55 109.6(3) . . ?
C39 C52 C54 109.2(3) . . ?
C53 C52 C55 108.0(3) . . ?
C53 C52 C54 108.8(3) . . ?
C54 C52 C55 108.8(3) . . ?
C47 C46 C45 116.8(3) . . ?
C47 C46 C48 122.5(3) . . ?
C45 C46 C48 120.6(3) . . ?
C23 C22 C21 116.1(3) . . ?
C23 C22 C25 122.7(3) . . ?
C21 C22 C25 121.1(3) . . ?
C10 C5 C6 115.6(3) . . ?
C10 C5 C1 120.7(3) . . ?
C6 C5 C1 123.7(3) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C20 C21 C22 123.0(3) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40 119.1 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C22 C25 C27 108.5(3) . . ?
C28 C25 C22 113.3(3) . . ?
C28 C25 C27 106.3(4) . . ?
C26 C25 C22 109.3(3) . . ?
C26 C25 C28 110.7(4) . . ?
C26 C25 C27 108.5(4) . . ?
C51 C48 C46 111.7(3) . . ?
C51 C48 C49 107.8(4) . . ?
C49 C48 C46 111.2(3) . . ?
C50 C48 C46 107.4(3) . . ?
C50 C48 C51 109.3(4) . . ?
C50 C48 C49 109.4(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C5 C1 C2 109.0(3) . . ?
C5 C1 C3 109.1(3) . . ?
C4 C1 C5 112.6(3) . . ?
C4 C1 C2 107.7(4) . . ?
C4 C1 C3 109.7(4) . . ?
C3 C1 C2 108.6(4) . . ?
C33 B1 C37 113.4(3) . . ?
C33 B1 C42 113.5(3) . . ?
C42 B1 C37 133.1(3) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl1 C29 H29A 109.0 . . ?
Cl1 C29 H29B 109.0 . . ?
Cl2 C29 Cl1 113.1(2) . . ?
Cl2 C29 H29A 109.0 . . ?
Cl2 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
