# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_230317lu_lgpz085847_0m
_database_code_depnum_ccdc_archive 'CCDC 2265333'
loop_
_audit_author_name
_audit_author_address
'pengcheng Jiang'
;Hebei Normal University
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2024-03-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C62 H67 B N2, [+ solvents]'
_chemical_formula_sum            'C63 H69 B Cl2 N2'
_chemical_formula_weight         935.91
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   11.7271(8)
_cell_length_b                   15.7392(10)
_cell_length_c                   17.3908(11)
_cell_angle_alpha                66.260(3)
_cell_angle_beta                 72.704(4)
_cell_angle_gamma                75.147(4)
_cell_volume                     2770.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      54.54
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31407
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.354
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6066
_reflns_number_total             12120
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12120
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.023
_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)+(0.1211P)²+1.3696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2523
_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. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10}
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=
 Sof(H10D)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Riding coordinates:
 C22(H22), C24(H24)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C2A(H2A), C4A(H4A), C6A(H6A)
5.c Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C1A(H1AA,H1AB), C3A(H3AA,H3AB), C5A(H5AA,H5AB), C7A(H7AA,
 H7AB), C9A(H9AA,H9AB), C10A(H10C,H10D)
5.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C25(H25), C31(H31),
 C36(H36), C38(H38), C46(H46), C52(H52), C54(H54), C60(H60), C61(H61)
5.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.41430(17) 0.26104(12) 0.77226(14) 0.1255(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4501(3) 0.29494(16) 0.91232(13) 0.1557(9) Uani 1 1 d . . . . .
C63 C 0.5068(5) 0.3012(4) 0.8070(4) 0.0899(17) Uani 1 1 d . . . . .
H63A H 0.588313 0.263011 0.801802 0.108 Uiso 1 1 calc R U . . .
H63B H 0.514944 0.367129 0.769567 0.108 Uiso 1 1 calc R U . . .
N1 N 0.8324(3) 0.33876(18) 0.66374(17) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.8669(2) 0.65196(18) 0.45260(16) 0.0338(6) Uani 1 1 d . . . . .
C11 C 0.5442(3) 0.4020(3) 0.3109(2) 0.0432(8) Uani 1 1 d . . . . .
C12 C 0.5030(4) 0.3774(3) 0.3996(3) 0.0506(9) Uani 1 1 d . . . . .
H12 H 0.435800 0.344668 0.427285 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5572(3) 0.3993(3) 0.4489(2) 0.0458(9) Uani 1 1 d . . . . .
H13 H 0.526770 0.380701 0.509388 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6546(3) 0.4476(2) 0.4114(2) 0.0411(8) Uani 1 1 d . . . . .
C15 C 0.6940(4) 0.4759(3) 0.3219(2) 0.0462(9) Uani 1 1 d . . . . .
H15 H 0.759147 0.510859 0.294104 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6399(4) 0.4538(3) 0.2730(2) 0.0492(9) Uani 1 1 d . . . . .
H16 H 0.668481 0.474362 0.212313 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7204(3) 0.4652(2) 0.4628(2) 0.0383(8) Uani 1 1 d . . . . .
C18 C 0.7430(3) 0.3953(2) 0.5394(2) 0.0394(8) Uani 1 1 d . . . . .
H18 H 0.713399 0.337496 0.559620 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8084(3) 0.4097(2) 0.5863(2) 0.0340(7) Uani 1 1 d . . . . .
C20 C 0.8504(3) 0.4968(2) 0.5607(2) 0.0341(7) Uani 1 1 d . . . . .
C21 C 0.8271(3) 0.5656(2) 0.4809(2) 0.0338(7) Uani 1 1 d . . . . .
C22 C 0.7624(3) 0.5497(2) 0.4340(2) 0.0384(8) Uani 1 1 d . . . . .
H22 H 0.740276 0.589685 0.381024 0.046 Uiso 1 1 d R U . . .
C23 C 0.8563(3) 0.7325(2) 0.3771(2) 0.0353(7) Uani 1 1 d . . . . .
C24 C 0.8287(3) 0.7457(2) 0.3003(2) 0.0403(8) Uani 1 1 d . . . . .
H24 H 0.819535 0.696729 0.284887 0.048 Uiso 1 1 d R U . . .
C25 C 0.8214(3) 0.8352(2) 0.2389(2) 0.0397(8) Uani 1 1 d . . . . .
H25 H 0.800697 0.844183 0.187056 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8429(3) 0.9129(2) 0.2489(2) 0.0368(8) Uani 1 1 d . . . . .
C27 C 0.8231(3) 1.0103(2) 0.1801(2) 0.0394(8) Uani 1 1 d . . . . .
C28 C 0.6951(3) 1.0311(3) 0.1652(3) 0.0538(10) Uani 1 1 d . . . . .
H28A H 0.683309 0.982123 0.148317 0.081 Uiso 1 1 calc R U . . .
H28B H 0.683793 1.092303 0.119361 0.081 Uiso 1 1 calc R U . . .
H28C H 0.636186 1.032166 0.218411 0.081 Uiso 1 1 calc R U . . .
C29 C 0.9149(4) 1.0108(3) 0.0950(2) 0.0563(10) Uani 1 1 d . . . . .
H29A H 0.997270 1.000065 0.103220 0.084 Uiso 1 1 calc R U . . .
H29B H 0.900342 1.071758 0.049574 0.084 Uiso 1 1 calc R U . . .
H29C H 0.905273 0.960875 0.078460 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8399(4) 1.0879(3) 0.2054(3) 0.0588(11) Uani 1 1 d . . . . .
H30A H 0.785852 1.085499 0.261192 0.088 Uiso 1 1 calc R U . . .
H30B H 0.820738 1.149228 0.161658 0.088 Uiso 1 1 calc R U . . .
H30C H 0.923958 1.078829 0.209765 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8806(3) 0.8971(2) 0.3223(2) 0.0375(8) Uani 1 1 d . . . . .
H31 H 0.900580 0.947551 0.329980 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8893(3) 0.8078(2) 0.3851(2) 0.0352(7) Uani 1 1 d . . . . .
C33 C 0.9279(3) 0.7710(2) 0.4662(2) 0.0376(8) Uani 1 1 d . . . . .
C34 C 0.9126(3) 0.6770(2) 0.5042(2) 0.0346(7) Uani 1 1 d . . . . .
C35 C 0.9396(3) 0.6174(2) 0.5840(2) 0.0342(7) Uani 1 1 d . . . . .
C36 C 0.9866(3) 0.6610(2) 0.6226(2) 0.0380(8) Uani 1 1 d . . . . .
H36 H 1.008564 0.623652 0.676107 0.046 Uiso 1 1 calc R U . . .
C37 C 1.0028(3) 0.7546(2) 0.5873(2) 0.0380(8) Uani 1 1 d . . . . .
C38 C 0.9728(3) 0.8101(2) 0.5074(2) 0.0390(8) Uani 1 1 d . . . . .
H38 H 0.983295 0.874257 0.481805 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0537(4) 0.7984(2) 0.6318(2) 0.0439(9) Uani 1 1 d . . . . .
C40 C 0.9779(4) 0.8939(3) 0.6296(3) 0.0586(11) Uani 1 1 d . . . . .
H40A H 0.988641 0.938255 0.570112 0.088 Uiso 1 1 calc R U . . .
H40B H 1.004046 0.917771 0.664677 0.088 Uiso 1 1 calc R U . . .
H40C H 0.892370 0.886947 0.652778 0.088 Uiso 1 1 calc R U . . .
C41 C 1.1834(4) 0.8123(4) 0.5843(3) 0.0729(13) Uani 1 1 d . . . . .
H41A H 1.233202 0.751144 0.587010 0.109 Uiso 1 1 calc R U . . .
H41B H 1.215578 0.842285 0.611244 0.109 Uiso 1 1 calc R U . . .
H41C H 1.184935 0.852353 0.523938 0.109 Uiso 1 1 calc R U . . .
C42 C 1.0511(5) 0.7374(3) 0.7263(2) 0.0619(12) Uani 1 1 d . . . . .
H42A H 0.967944 0.727350 0.756552 0.093 Uiso 1 1 calc R U . . .
H42B H 1.081071 0.769182 0.752875 0.093 Uiso 1 1 calc R U . . .
H42C H 1.102617 0.676712 0.729910 0.093 Uiso 1 1 calc R U . . .
C43 C 0.9153(3) 0.4389(2) 0.7065(2) 0.0346(7) Uani 1 1 d . . . . .
C44 C 0.8732(3) 0.3574(2) 0.7219(2) 0.0349(7) Uani 1 1 d . . . . .
C45 C 0.8654(3) 0.2807(2) 0.8002(2) 0.0368(8) Uani 1 1 d . . . . .
C46 C 0.9012(3) 0.2854(2) 0.8669(2) 0.0378(8) Uani 1 1 d . . . . .
H46 H 0.894789 0.234842 0.920625 0.045 Uiso 1 1 calc R U . . .
C47 C 0.9472(3) 0.3646(2) 0.8557(2) 0.0367(7) Uani 1 1 d . . . . .
C48 C 0.9883(3) 0.3672(2) 0.9304(2) 0.0431(8) Uani 1 1 d . . . . .
C49 C 1.0492(5) 0.4516(3) 0.9050(3) 0.0647(12) Uani 1 1 d . . . . .
H49A H 1.118207 0.451911 0.856482 0.097 Uiso 1 1 calc R U . . .
H49B H 1.077466 0.448262 0.953991 0.097 Uiso 1 1 calc R U . . .
H49C H 0.991236 0.509347 0.888167 0.097 Uiso 1 1 calc R U . . .
C50 C 0.8792(4) 0.3689(4) 1.0048(3) 0.0694(13) Uani 1 1 d . . . . .
H50A H 0.822557 0.427070 0.986655 0.104 Uiso 1 1 calc R U . . .
H50B H 0.906316 0.365783 1.054146 0.104 Uiso 1 1 calc R U . . .
H50C H 0.838819 0.314780 1.021300 0.104 Uiso 1 1 calc R U . . .
C51 C 1.0788(5) 0.2789(3) 0.9626(4) 0.0788(15) Uani 1 1 d . . . . .
H51A H 1.041722 0.223013 0.979675 0.118 Uiso 1 1 calc R U . . .
H51B H 1.101624 0.279330 1.012271 0.118 Uiso 1 1 calc R U . . .
H51C H 1.151019 0.277844 0.916496 0.118 Uiso 1 1 calc R U . . .
C52 C 0.9537(3) 0.4380(2) 0.7767(2) 0.0384(8) Uani 1 1 d . . . . .
H52 H 0.986007 0.490956 0.769435 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8197(3) 0.2107(2) 0.7887(2) 0.0355(7) Uani 1 1 d . . . . .
C54 C 0.7909(3) 0.1225(2) 0.8450(2) 0.0368(8) Uani 1 1 d . . . . .
H54 H 0.798720 0.100791 0.902903 0.044 Uiso 1 1 calc R U . . .
C55 C 0.7512(3) 0.0667(2) 0.8177(2) 0.0368(8) Uani 1 1 d . . . . .
C56 C 0.7077(3) -0.0267(2) 0.8776(2) 0.0401(8) Uani 1 1 d . . . . .
C57 C 0.5739(4) -0.0175(3) 0.8788(3) 0.0612(11) Uani 1 1 d . . . . .
H57A H 0.527755 0.035790 0.896121 0.092 Uiso 1 1 calc R U . . .
H57B H 0.543153 -0.075282 0.919797 0.092 Uiso 1 1 calc R U . . .
H57C H 0.565402 -0.006965 0.821119 0.092 Uiso 1 1 calc R U . . .
C58 C 0.7798(4) -0.1066(3) 0.8461(3) 0.0557(10) Uani 1 1 d . . . . .
H58A H 0.771440 -0.092334 0.787546 0.084 Uiso 1 1 calc R U . . .
H58B H 0.748936 -0.165276 0.884457 0.084 Uiso 1 1 calc R U . . .
H58C H 0.865285 -0.113524 0.846029 0.084 Uiso 1 1 calc R U . . .
C59 C 0.7216(4) -0.0528(3) 0.9694(2) 0.0506(10) Uani 1 1 d . . . . .
H59A H 0.807116 -0.059647 0.969191 0.076 Uiso 1 1 calc R U . . .
H59B H 0.691742 -0.112338 1.005969 0.076 Uiso 1 1 calc R U . . .
H59C H 0.674845 -0.003287 0.991876 0.076 Uiso 1 1 calc R U . . .
C60 C 0.7477(3) 0.1000(2) 0.7296(2) 0.0434(8) Uani 1 1 d . . . . .
H60 H 0.726352 0.060460 0.708514 0.052 Uiso 1 1 calc R U . . .
C61 C 0.7741(3) 0.1875(2) 0.6729(2) 0.0427(8) Uani 1 1 d . . . . .
H61 H 0.771474 0.207464 0.614056 0.051 Uiso 1 1 calc R U . . .
C62 C 0.8046(3) 0.2459(2) 0.7037(2) 0.0364(7) Uani 1 1 d . . . . .
B1 B 0.9093(3) 0.5175(3) 0.6179(2) 0.0339(8) Uani 1 1 d . . . . .
C1 C 0.2864(8) 0.3659(7) 0.1937(6) 0.0577(19) Uani 0.618(4) 1 d D U P A 1
H1A H 0.255563 0.347956 0.156088 0.069 Uiso 0.618(4) 1 calc R U P A 1
H1B H 0.217037 0.398209 0.225940 0.069 Uiso 0.618(4) 1 calc R U P A 1
C2 C 0.3448(9) 0.2774(8) 0.2572(7) 0.054(2) Uani 0.618(4) 1 d D U P A 1
H2 H 0.284315 0.234177 0.293403 0.065 Uiso 0.618(4) 1 calc R U P A 1
C3 C 0.4508(9) 0.2287(6) 0.2050(5) 0.0573(18) Uani 0.618(4) 1 d D U P A 1
H3A H 0.489950 0.171280 0.244818 0.069 Uiso 0.618(4) 1 calc R U P A 1
H3B H 0.419961 0.209785 0.168072 0.069 Uiso 0.618(4) 1 calc R U P A 1
C4 C 0.5429(7) 0.2935(6) 0.1493(5) 0.0570(16) Uani 0.618(4) 1 d D U P A 1
H4 H 0.610822 0.261384 0.114994 0.068 Uiso 0.618(4) 1 calc R U P A 1
C5 C 0.4813(10) 0.3826(9) 0.0896(7) 0.0578(19) Uani 0.618(4) 1 d D U P A 1
H5A H 0.541295 0.425305 0.053488 0.069 Uiso 0.618(4) 1 calc R U P A 1
H5B H 0.450901 0.366145 0.050805 0.069 Uiso 0.618(4) 1 calc R U P A 1
C6 C 0.3782(7) 0.4325(6) 0.1386(5) 0.0567(17) Uani 0.618(4) 1 d D U P A 1
H6 H 0.339278 0.490150 0.097662 0.068 Uiso 0.618(4) 1 calc R U P A 1
C7 C 0.4274(6) 0.4595(4) 0.1964(4) 0.0471(13) Uani 0.618(4) 1 d D U P A 1
H7A H 0.360252 0.492971 0.228944 0.056 Uiso 0.618(4) 1 calc R U P A 1
H7B H 0.486660 0.502814 0.160198 0.056 Uiso 0.618(4) 1 calc R U P A 1
C8 C 0.4886(8) 0.3726(7) 0.2598(6) 0.0401(17) Uani 0.618(4) 1 d D U P A 1
C9 C 0.3939(5) 0.3062(4) 0.3146(4) 0.0486(13) Uani 0.618(4) 1 d D U P A 1
H9A H 0.431490 0.249316 0.355892 0.058 Uiso 0.618(4) 1 calc R U P A 1
H9B H 0.326126 0.338330 0.348061 0.058 Uiso 0.618(4) 1 calc R U P A 1
C10 C 0.5910(6) 0.3207(5) 0.2079(4) 0.0499(14) Uani 0.618(4) 1 d D U P A 1
H10A H 0.653169 0.361581 0.172322 0.060 Uiso 0.618(4) 1 calc R U P A 1
H10B H 0.629696 0.263290 0.248065 0.060 Uiso 0.618(4) 1 calc R U P A 1
C1A C 0.3638(12) 0.4151(10) 0.1165(8) 0.059(3) Uani 0.382(4) 1 d D U P A 2
H1AA H 0.351644 0.484653 0.095170 0.071 Uiso 0.382(4) 1 calc R U P A 2
H1AB H 0.326590 0.395834 0.083175 0.071 Uiso 0.382(4) 1 calc R U P A 2
C2A C 0.3010(14) 0.3779(10) 0.2128(9) 0.055(3) Uani 0.382(4) 1 d D U P A 2
H2A H 0.212288 0.402002 0.221129 0.067 Uiso 0.382(4) 1 calc R U P A 2
C3A C 0.3236(14) 0.2720(12) 0.2453(12) 0.057(3) Uani 0.382(4) 1 d D U P A 2
H3AA H 0.285204 0.250055 0.214513 0.068 Uiso 0.382(4) 1 calc R U P A 2
H3AB H 0.285024 0.247957 0.307298 0.068 Uiso 0.382(4) 1 calc R U P A 2
C4A C 0.4578(13) 0.2316(11) 0.2328(8) 0.056(3) Uani 0.382(4) 1 d D U P A 2
H4A H 0.469923 0.161411 0.253552 0.067 Uiso 0.382(4) 1 calc R U P A 2
C5A C 0.5166(12) 0.2727(9) 0.1363(8) 0.060(2) Uani 0.382(4) 1 d D U P A 2
H5AA H 0.604034 0.247409 0.127279 0.072 Uiso 0.382(4) 1 calc R U P A 2
H5AB H 0.480530 0.251886 0.103338 0.072 Uiso 0.382(4) 1 calc R U P A 2
C6A C 0.5010(15) 0.3770(13) 0.1023(11) 0.055(3) Uani 0.382(4) 1 d D U P A 2
H6A H 0.540483 0.400834 0.039694 0.066 Uiso 0.382(4) 1 calc R U P A 2
C7A C 0.5525(9) 0.4121(7) 0.1536(6) 0.0503(18) Uani 0.382(4) 1 d D U P A 2
H7AA H 0.536626 0.481605 0.132412 0.060 Uiso 0.382(4) 1 calc R U P A 2
H7AB H 0.641171 0.392006 0.144163 0.060 Uiso 0.382(4) 1 calc R U P A 2
C8A C 0.4957(14) 0.3736(11) 0.2513(10) 0.044(3) Uani 0.382(4) 1 d D U P A 2
C9A C 0.3602(8) 0.4112(7) 0.2628(7) 0.0480(19) Uani 0.382(4) 1 d D U P A 2
H9AA H 0.347722 0.480728 0.241432 0.058 Uiso 0.382(4) 1 calc R U P A 2
H9AB H 0.320927 0.388747 0.324760 0.058 Uiso 0.382(4) 1 calc R U P A 2
C10A C 0.5166(9) 0.2656(7) 0.2823(7) 0.052(2) Uani 0.382(4) 1 d D U P A 2
H10C H 0.481220 0.239939 0.344726 0.062 Uiso 0.382(4) 1 calc R U P A 2
H10D H 0.604494 0.241994 0.272914 0.062 Uiso 0.382(4) 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
Cl1 C63 1.728(6) . ?
Cl2 C63 1.724(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N1 C19 1.412(4) . ?
N1 C44 1.392(4) . ?
N1 C62 1.420(4) . ?
N2 C21 1.399(4) . ?
N2 C23 1.422(4) . ?
N2 C34 1.389(4) . ?
C11 C12 1.390(5) . ?
C11 C16 1.398(5) . ?
C11 C8 1.505(10) . ?
C11 C8A 1.568(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 C15 1.398(5) . ?
C14 C17 1.480(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C22 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 C20 1.429(4) . ?
C20 C21 1.427(4) . ?
C20 B1 1.536(5) . ?
C21 C22 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 C32 1.406(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(5) . ?
C26 C27 1.531(5) . ?
C26 C31 1.382(5) . ?
C27 C28 1.529(5) . ?
C27 C29 1.547(5) . ?
C27 C30 1.529(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C32 C33 1.454(5) . ?
C33 C34 1.392(5) . ?
C33 C38 1.384(5) . ?
C34 C35 1.401(4) . ?
C35 C36 1.418(4) . ?
C35 B1 1.537(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(5) . ?
C37 C38 1.404(5) . ?
C37 C39 1.532(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.531(5) . ?
C39 C41 1.524(6) . ?
C39 C42 1.529(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.390(5) . ?
C43 C52 1.416(5) . ?
C43 B1 1.547(5) . ?
C44 C45 1.406(5) . ?
C45 C46 1.379(5) . ?
C45 C53 1.445(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C47 C48 1.533(5) . ?
C47 C52 1.389(5) . ?
C48 C49 1.516(5) . ?
C48 C50 1.529(6) . ?
C48 C51 1.530(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 C62 1.404(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(5) . ?
C55 C56 1.530(5) . ?
C55 C60 1.415(5) . ?
C56 C57 1.533(5) . ?
C56 C58 1.527(5) . ?
C56 C59 1.528(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.533(14) . ?
C1 C6 1.528(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.535(14) . ?
C2 C9 1.541(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(12) . ?
C4 H4 1.0000 . ?
C4 C5 1.524(13) . ?
C4 C10 1.534(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.498(14) . ?
C6 H6 1.0000 . ?
C6 C7 1.530(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.534(10) . ?
C8 C9 1.549(10) . ?
C8 C10 1.540(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.545(18) . ?
C1A C6A 1.548(19) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.51(2) . ?
C2A C9A 1.556(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.524(19) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.542(17) . ?
C4A C10A 1.554(13) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.49(2) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.535(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.549(15) . ?
C8A C9A 1.530(15) . ?
C8A C10A 1.538(15) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 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
Cl1 C63 H63A 109.3 . . ?
Cl1 C63 H63B 109.3 . . ?
Cl2 C63 Cl1 111.7(3) . . ?
Cl2 C63 H63A 109.3 . . ?
Cl2 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C19 N1 C62 129.9(3) . . ?
C44 N1 C19 121.8(3) . . ?
C44 N1 C62 107.6(3) . . ?
C21 N2 C23 130.2(3) . . ?
C34 N2 C21 122.3(3) . . ?
C34 N2 C23 107.0(3) . . ?
C12 C11 C16 116.5(3) . . ?
C12 C11 C8 120.9(5) . . ?
C12 C11 C8A 125.6(6) . . ?
C16 C11 C8 122.5(5) . . ?
C16 C11 C8A 117.8(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C17 122.4(3) . . ?
C15 C14 C17 120.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C14 119.7(3) . . ?
C22 C17 C14 120.4(3) . . ?
C22 C17 C18 119.9(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C20 117.4(3) . . ?
C18 C19 N1 120.4(3) . . ?
C18 C19 C20 122.1(3) . . ?
C19 C20 B1 122.3(3) . . ?
C21 C20 C19 115.6(3) . . ?
C21 C20 B1 122.0(3) . . ?
N2 C21 C20 117.9(3) . . ?
C22 C21 N2 120.5(3) . . ?
C22 C21 C20 121.6(3) . . ?
C17 C22 C21 120.6(3) . . ?
C17 C22 H22 109.9 . . ?
C21 C22 H22 129.5 . . ?
C24 C23 N2 132.3(3) . . ?
C24 C23 C32 118.6(3) . . ?
C32 C23 N2 108.9(3) . . ?
C23 C24 H24 124.7 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 116.7 . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.6(3) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 119.5(3) . . ?
C31 C26 C25 117.2(3) . . ?
C31 C26 C27 123.3(3) . . ?
C26 C27 C29 108.7(3) . . ?
C28 C27 C26 109.6(3) . . ?
C28 C27 C29 108.8(3) . . ?
C30 C27 C26 112.2(3) . . ?
C30 C27 C28 108.6(3) . . ?
C30 C27 C29 108.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31 119.8 . . ?
C26 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C23 C32 C33 106.7(3) . . ?
C31 C32 C23 121.1(3) . . ?
C31 C32 C33 132.2(3) . . ?
C34 C33 C32 106.8(3) . . ?
C38 C33 C32 133.5(3) . . ?
C38 C33 C34 119.7(3) . . ?
N2 C34 C33 110.6(3) . . ?
N2 C34 C35 125.7(3) . . ?
C33 C34 C35 123.8(3) . . ?
C34 C35 C36 113.9(3) . . ?
C34 C35 B1 116.1(3) . . ?
C36 C35 B1 129.9(3) . . ?
C35 C36 H36 117.8 . . ?
C37 C36 C35 124.3(3) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C39 122.3(3) . . ?
C38 C37 C39 119.3(3) . . ?
C33 C38 C37 119.8(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C37 109.8(3) . . ?
C41 C39 C37 109.1(3) . . ?
C41 C39 C40 109.0(3) . . ?
C41 C39 C42 109.5(4) . . ?
C42 C39 C37 112.1(3) . . ?
C42 C39 C40 107.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C52 113.9(3) . . ?
C44 C43 B1 116.2(3) . . ?
C52 C43 B1 129.9(3) . . ?
N1 C44 C45 109.7(3) . . ?
C43 C44 N1 126.0(3) . . ?
C43 C44 C45 124.3(3) . . ?
C44 C45 C53 106.6(3) . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 C53 134.5(3) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.1(3) . . ?
C52 C47 C46 118.4(3) . . ?
C52 C47 C48 122.5(3) . . ?
C49 C48 C47 112.7(3) . . ?
C49 C48 C50 108.9(3) . . ?
C49 C48 C51 107.7(4) . . ?
C50 C48 C47 109.5(3) . . ?
C50 C48 C51 108.2(4) . . ?
C51 C48 C47 109.8(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 . . ?
C43 C52 H52 117.9 . . ?
C47 C52 C43 124.2(3) . . ?
C47 C52 H52 117.9 . . ?
C54 C53 C45 131.8(3) . . ?
C54 C53 C62 120.7(3) . . ?
C62 C53 C45 107.5(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 123.6(3) . . ?
C54 C55 C60 117.3(3) . . ?
C60 C55 C56 119.1(3) . . ?
C55 C56 C57 108.4(3) . . ?
C58 C56 C55 110.9(3) . . ?
C58 C56 C57 109.0(3) . . ?
C58 C56 C59 107.6(3) . . ?
C59 C56 C55 111.8(3) . . ?
C59 C56 C57 109.1(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60 118.6 . . ?
C61 C60 C55 122.8(3) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.7(3) . . ?
C62 C61 H61 120.6 . . ?
C53 C62 N1 108.4(3) . . ?
C61 C62 N1 132.5(3) . . ?
C61 C62 C53 119.1(3) . . ?
C20 B1 C35 115.5(3) . . ?
C20 B1 C43 115.1(3) . . ?
C35 B1 C43 128.9(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C6 C1 H1A 109.6 . . ?
C6 C1 H1B 109.6 . . ?
C6 C1 C2 110.4(8) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C3 108.1(9) . . ?
C1 C2 C9 109.1(8) . . ?
C3 C2 H2 110.2 . . ?
C3 C2 C9 108.9(7) . . ?
C9 C2 H2 110.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 110.9(8) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4 110.2 . . ?
C3 C4 C5 109.1(8) . . ?
C3 C4 C10 108.6(6) . . ?
C5 C4 H4 110.2 . . ?
C5 C4 C10 108.4(7) . . ?
C10 C4 H4 110.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.9(9) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 H6 109.9 . . ?
C1 C6 C7 109.9(7) . . ?
C5 C6 C1 108.6(9) . . ?
C5 C6 H6 109.9 . . ?
C5 C6 C7 108.5(7) . . ?
C7 C6 H6 109.9 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.3(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C11 C8 C7 110.0(6) . . ?
C11 C8 C9 114.6(6) . . ?
C11 C8 C10 107.8(6) . . ?
C7 C8 C9 108.0(7) . . ?
C7 C8 C10 108.5(7) . . ?
C10 C8 C9 107.7(7) . . ?
C2 C9 C8 111.0(6) . . ?
C2 C9 H9A 109.4 . . ?
C2 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C4 C10 C8 111.2(6) . . ?
C4 C10 H10A 109.4 . . ?
C4 C10 H10B 109.4 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
H1AA C1A H1AB 108.0 . . ?
C2A C1A H1AA 109.4 . . ?
C2A C1A H1AB 109.4 . . ?
C2A C1A C6A 111.3(12) . . ?
C6A C1A H1AA 109.4 . . ?
C6A C1A H1AB 109.4 . . ?
C1A C2A H2A 110.6 . . ?
C1A C2A C9A 107.9(11) . . ?
C3A C2A C1A 108.9(13) . . ?
C3A C2A H2A 110.6 . . ?
C3A C2A C9A 108.4(11) . . ?
C9A C2A H2A 110.6 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C2A C3A C4A 112.7(14) . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C3A C4A H4A 110.9 . . ?
C3A C4A C5A 108.1(13) . . ?
C3A C4A C10A 108.5(11) . . ?
C5A C4A H4A 110.9 . . ?
C5A C4A C10A 107.5(10) . . ?
C10A C4A H4A 110.9 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A C4A 113.0(13) . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C1A C6A H6A 110.6 . . ?
C5A C6A C1A 108.2(14) . . ?
C5A C6A H6A 110.6 . . ?
C5A C6A C7A 110.5(12) . . ?
C7A C6A C1A 106.2(12) . . ?
C7A C6A H6A 110.6 . . ?
C6A C7A H7AA 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
C6A C7A C8A 111.7(10) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C7A C8A C11 116.5(10) . . ?
C9A C8A C11 106.9(10) . . ?
C9A C8A C7A 107.2(10) . . ?
C9A C8A C10A 110.1(11) . . ?
C10A C8A C11 107.6(10) . . ?
C10A C8A C7A 108.6(11) . . ?
C2A C9A H9AA 109.5 . . ?
C2A C9A H9AB 109.5 . . ?
C8A C9A C2A 110.8(10) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 108.1 . . ?
C4A C10A H10C 109.5 . . ?
C4A C10A H10D 109.5 . . ?
C8A C10A C4A 110.7(10) . . ?
C8A C10A H10C 109.5 . . ?
C8A C10A H10D 109.5 . . ?
H10C C10A H10D 108.1 . . ?

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 C19 C20 C21 178.3(3) . . . . ?
N1 C19 C20 B1 -5.5(5) . . . . ?
N1 C44 C45 C46 -179.7(3) . . . . ?
N1 C44 C45 C53 1.1(4) . . . . ?
N2 C21 C22 C17 -178.5(3) . . . . ?
N2 C23 C24 C25 177.9(3) . . . . ?
N2 C23 C32 C31 -176.2(3) . . . . ?
N2 C23 C32 C33 3.2(4) . . . . ?
N2 C34 C35 C36 179.3(3) . . . . ?
N2 C34 C35 B1 -3.2(5) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C11 C8 C9 C2 -178.2(7) . . . . ?
C11 C8 C10 C4 -176.5(6) . . . . ?
C11 C8A C9A C2A -174.4(9) . . . . ?
C11 C8A C10A C4A 173.6(9) . . . . ?
C12 C11 C16 C15 2.7(6) . . . . ?
C12 C11 C8 C7 116.1(6) . . . . ?
C12 C11 C8 C9 -5.8(9) . . . . ?
C12 C11 C8 C10 -125.8(6) . . . . ?
C12 C11 C8A C7A 178.0(7) . . . . ?
C12 C11 C8A C9A 58.2(12) . . . . ?
C12 C11 C8A C10A -60.0(12) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C12 C13 C14 C17 -174.9(3) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C17 C18 39.6(5) . . . . ?
C13 C14 C17 C22 -142.1(4) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C14 C17 C18 C19 177.6(3) . . . . ?
C14 C17 C22 C21 -178.3(3) . . . . ?
C15 C14 C17 C18 -137.0(4) . . . . ?
C15 C14 C17 C22 41.3(5) . . . . ?
C16 C11 C12 C13 -2.8(6) . . . . ?
C16 C11 C8 C7 -64.8(8) . . . . ?
C16 C11 C8 C9 173.3(5) . . . . ?
C16 C11 C8 C10 53.4(8) . . . . ?
C16 C11 C8A C7A -4.4(13) . . . . ?
C16 C11 C8A C9A -124.2(8) . . . . ?
C16 C11 C8A C10A 117.6(8) . . . . ?
C17 C14 C15 C16 174.8(3) . . . . ?
C17 C18 C19 N1 -179.5(3) . . . . ?
C17 C18 C19 C20 2.8(5) . . . . ?
C18 C17 C22 C21 0.0(5) . . . . ?
C18 C19 C20 C21 -3.8(5) . . . . ?
C18 C19 C20 B1 172.4(3) . . . . ?
C19 N1 C44 C43 -12.2(5) . . . . ?
C19 N1 C44 C45 167.7(3) . . . . ?
C19 N1 C62 C53 -165.7(3) . . . . ?
C19 N1 C62 C61 18.3(6) . . . . ?
C19 C20 C21 N2 -179.7(3) . . . . ?
C19 C20 C21 C22 3.1(5) . . . . ?
C19 C20 B1 C35 -175.1(3) . . . . ?
C19 C20 B1 C43 -2.3(5) . . . . ?
C20 C21 C22 C17 -1.3(5) . . . . ?
C21 N2 C23 C24 -15.9(6) . . . . ?
C21 N2 C23 C32 168.8(3) . . . . ?
C21 N2 C34 C33 -170.8(3) . . . . ?
C21 N2 C34 C35 8.8(5) . . . . ?
C21 C20 B1 C35 0.9(5) . . . . ?
C21 C20 B1 C43 173.7(3) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C23 N2 C21 C20 -179.8(3) . . . . ?
C23 N2 C21 C22 -2.5(5) . . . . ?
C23 N2 C34 C33 2.0(4) . . . . ?
C23 N2 C34 C35 -178.4(3) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C23 C32 C33 C34 -2.0(4) . . . . ?
C23 C32 C33 C38 178.0(4) . . . . ?
C24 C23 C32 C31 7.8(5) . . . . ?
C24 C23 C32 C33 -172.8(3) . . . . ?
C24 C25 C26 C27 -175.3(3) . . . . ?
C24 C25 C26 C31 4.1(5) . . . . ?
C25 C26 C27 C28 54.1(4) . . . . ?
C25 C26 C27 C29 -64.7(4) . . . . ?
C25 C26 C27 C30 174.8(3) . . . . ?
C25 C26 C31 C32 -3.6(5) . . . . ?
C26 C31 C32 C23 -2.2(5) . . . . ?
C26 C31 C32 C33 178.5(3) . . . . ?
C27 C26 C31 C32 175.8(3) . . . . ?
C31 C26 C27 C28 -125.3(4) . . . . ?
C31 C26 C27 C29 115.9(4) . . . . ?
C31 C26 C27 C30 -4.5(5) . . . . ?
C31 C32 C33 C34 177.4(4) . . . . ?
C31 C32 C33 C38 -2.7(7) . . . . ?
C32 C23 C24 C25 -7.2(5) . . . . ?
C32 C33 C34 N2 0.0(4) . . . . ?
C32 C33 C34 C35 -179.6(3) . . . . ?
C32 C33 C38 C37 -179.9(4) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C33 C34 C35 B1 176.4(3) . . . . ?
C34 N2 C21 C20 -8.8(5) . . . . ?
C34 N2 C21 C22 168.5(3) . . . . ?
C34 N2 C23 C24 172.0(4) . . . . ?
C34 N2 C23 C32 -3.3(4) . . . . ?
C34 C33 C38 C37 0.1(5) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C34 C35 B1 C20 -1.4(4) . . . . ?
C34 C35 B1 C43 -173.1(3) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
C35 C36 C37 C39 179.8(3) . . . . ?
C36 C35 B1 C20 175.6(3) . . . . ?
C36 C35 B1 C43 4.0(6) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
C36 C37 C39 C40 -134.7(4) . . . . ?
C36 C37 C39 C41 105.9(4) . . . . ?
C36 C37 C39 C42 -15.5(5) . . . . ?
C38 C33 C34 N2 180.0(3) . . . . ?
C38 C33 C34 C35 0.4(5) . . . . ?
C38 C37 C39 C40 46.3(5) . . . . ?
C38 C37 C39 C41 -73.1(4) . . . . ?
C38 C37 C39 C42 165.5(3) . . . . ?
C39 C37 C38 C33 179.3(3) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C43 C44 C45 C53 -178.9(3) . . . . ?
C44 N1 C19 C18 -165.3(3) . . . . ?
C44 N1 C19 C20 12.6(5) . . . . ?
C44 N1 C62 C53 4.4(4) . . . . ?
C44 N1 C62 C61 -171.5(4) . . . . ?
C44 C43 C52 C47 -2.1(5) . . . . ?
C44 C43 B1 C20 3.4(4) . . . . ?
C44 C43 B1 C35 175.1(3) . . . . ?
C44 C45 C46 C47 -1.5(5) . . . . ?
C44 C45 C53 C54 -177.9(3) . . . . ?
C44 C45 C53 C62 1.6(4) . . . . ?
C45 C46 C47 C48 -179.0(3) . . . . ?
C45 C46 C47 C52 1.0(5) . . . . ?
C45 C53 C54 C55 -178.1(3) . . . . ?
C45 C53 C62 N1 -3.7(4) . . . . ?
C45 C53 C62 C61 172.9(3) . . . . ?
C46 C45 C53 C54 3.2(7) . . . . ?
C46 C45 C53 C62 -177.3(4) . . . . ?
C46 C47 C48 C49 173.2(4) . . . . ?
C46 C47 C48 C50 -65.5(4) . . . . ?
C46 C47 C48 C51 53.2(5) . . . . ?
C46 C47 C52 C43 0.9(5) . . . . ?
C48 C47 C52 C43 -179.2(3) . . . . ?
C52 C43 C44 N1 -178.6(3) . . . . ?
C52 C43 C44 C45 1.5(5) . . . . ?
C52 C43 B1 C20 -174.1(3) . . . . ?
C52 C43 B1 C35 -2.4(6) . . . . ?
C52 C47 C48 C49 -6.8(5) . . . . ?
C52 C47 C48 C50 114.6(4) . . . . ?
C52 C47 C48 C51 -126.8(4) . . . . ?
C53 C45 C46 C47 177.3(4) . . . . ?
C53 C54 C55 C56 -174.5(3) . . . . ?
C53 C54 C55 C60 3.5(5) . . . . ?
C54 C53 C62 N1 175.9(3) . . . . ?
C54 C53 C62 C61 -7.5(5) . . . . ?
C54 C55 C56 C57 116.5(4) . . . . ?
C54 C55 C56 C58 -123.8(4) . . . . ?
C54 C55 C56 C59 -3.8(5) . . . . ?
C54 C55 C60 C61 -4.6(5) . . . . ?
C55 C60 C61 C62 -0.5(6) . . . . ?
C56 C55 C60 C61 173.5(3) . . . . ?
C60 C55 C56 C57 -61.5(4) . . . . ?
C60 C55 C56 C58 58.2(4) . . . . ?
C60 C55 C56 C59 178.3(3) . . . . ?
C60 C61 C62 N1 -177.9(3) . . . . ?
C60 C61 C62 C53 6.5(5) . . . . ?
C62 N1 C19 C18 3.7(5) . . . . ?
C62 N1 C19 C20 -178.5(3) . . . . ?
C62 N1 C44 C43 176.7(3) . . . . ?
C62 N1 C44 C45 -3.4(4) . . . . ?
C62 C53 C54 C55 2.4(5) . . . . ?
B1 C20 C21 N2 4.1(5) . . . . ?
B1 C20 C21 C22 -173.1(3) . . . . ?
B1 C35 C36 C37 -175.6(3) . . . . ?
B1 C43 C44 N1 3.5(5) . . . . ?
B1 C43 C44 C45 -176.4(3) . . . . ?
B1 C43 C52 C47 175.5(3) . . . . ?
C1 C2 C3 C4 59.1(10) . . . . ?
C1 C2 C9 C8 -59.3(9) . . . . ?
C1 C6 C7 C8 59.2(9) . . . . ?
C2 C1 C6 C5 60.0(10) . . . . ?
C2 C1 C6 C7 -58.5(10) . . . . ?
C2 C3 C4 C5 -58.0(10) . . . . ?
C2 C3 C4 C10 60.0(9) . . . . ?
C3 C2 C9 C8 58.5(9) . . . . ?
C3 C4 C5 C6 58.4(11) . . . . ?
C3 C4 C10 C8 -60.7(8) . . . . ?
C4 C5 C6 C1 -59.1(11) . . . . ?
C4 C5 C6 C7 60.3(11) . . . . ?
C5 C4 C10 C8 57.8(9) . . . . ?
C5 C6 C7 C8 -59.4(9) . . . . ?
C6 C1 C2 C3 -59.8(9) . . . . ?
C6 C1 C2 C9 58.5(10) . . . . ?
C6 C7 C8 C11 175.7(6) . . . . ?
C6 C7 C8 C9 -58.5(8) . . . . ?
C6 C7 C8 C10 57.9(8) . . . . ?
C7 C8 C9 C2 58.8(8) . . . . ?
C7 C8 C10 C4 -57.3(8) . . . . ?
C8 C11 C12 C13 176.4(5) . . . . ?
C8 C11 C16 C15 -176.5(5) . . . . ?
C9 C2 C3 C4 -59.3(10) . . . . ?
C9 C8 C10 C4 59.3(8) . . . . ?
C10 C4 C5 C6 -59.7(11) . . . . ?
C10 C8 C9 C2 -58.2(8) . . . . ?
C1A C2A C3A C4A 57.5(16) . . . . ?
C1A C2A C9A C8A -59.7(14) . . . . ?
C1A C6A C7A C8A 61.7(14) . . . . ?
C2A C1A C6A C5A 58.0(15) . . . . ?
C2A C1A C6A C7A -60.7(15) . . . . ?
C2A C3A C4A C5A -56.9(16) . . . . ?
C2A C3A C4A C10A 59.4(17) . . . . ?
C3A C2A C9A C8A 58.0(15) . . . . ?
C3A C4A C5A C6A 58.2(15) . . . . ?
C3A C4A C10A C8A -57.0(14) . . . . ?
C4A C5A C6A C1A -58.9(15) . . . . ?
C4A C5A C6A C7A 57.0(16) . . . . ?
C5A C4A C10A C8A 59.7(14) . . . . ?
C5A C6A C7A C8A -55.4(15) . . . . ?
C6A C1A C2A C3A -57.3(15) . . . . ?
C6A C1A C2A C9A 60.1(15) . . . . ?
C6A C7A C8A C11 178.1(11) . . . . ?
C6A C7A C8A C9A -62.2(14) . . . . ?
C6A C7A C8A C10A 56.6(14) . . . . ?
C7A C8A C9A C2A 60.0(13) . . . . ?
C7A C8A C10A C4A -59.5(13) . . . . ?
C8A C11 C12 C13 174.9(7) . . . . ?
C8A C11 C16 C15 -175.2(7) . . . . ?
C9A C2A C3A C4A -59.6(17) . . . . ?
C9A C8A C10A C4A 57.5(13) . . . . ?
C10A C4A C5A C6A -58.7(15) . . . . ?
C10A C8A C9A C2A -57.8(13) . . . . ?

_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 0.221 0.401 0.023 46.2 0.0 ?
2 -0.221 0.599 0.977 46.2 0.0 ?
3 0.500 0.000 0.500 339.2 61.3 '2 ?'
4 0.325 0.799 -0.002 18.4 0.0 ?
5 0.675 0.201 0.002 18.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_cu_230511_wqangz_061145_0m
_database_code_depnum_ccdc_archive 'CCDC 2265334'
loop_
_audit_author_name
_audit_author_address
'pengcheng Jiang'
;Hebei Normal University
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2024-03-30 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H57 B N2'
_chemical_formula_sum            'C58 H57 B N2'
_chemical_formula_weight         792.86
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   5.7146(2)
_cell_length_b                   17.2543(5)
_cell_length_c                   22.4781(8)
_cell_angle_alpha                101.701(2)
_cell_angle_beta                 93.212(2)
_cell_angle_gamma                90.068(2)
_cell_volume                     2166.73(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.50
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24575
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.953
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5637
_reflns_number_total             8507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0122(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.032
_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)+(0.1203P)²+0.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2190
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 C14(H14), C20(H20)
1.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C27(H27), C52(H52), C40(H40), C32(H32), C9(H9), C30(H30), C18(H18),
 C51(H51), C46(H46), C11(H11), C8(H8), C12(H12), C21(H21), C5(H5), C6(H6),
 C3(H3), C1(H1), C2(H2)
1.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C25(H25A,H25B,
 H25C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C57(H57A,
 H57B,H57C), C43(H43A,H43B,H43C), C24(H24A,H24B,H24C), C56(H56A,H56B,H56C),
 C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.7030(4) 0.78497(11) 0.81786(10) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.2835(4) 0.55794(12) 0.69570(9) 0.0404(5) Uani 1 1 d . . . . .
C28 C 0.1856(5) 0.43118(14) 0.64531(11) 0.0379(5) Uani 1 1 d . . . . .
C39 C 0.8366(5) 0.65555(14) 0.83805(12) 0.0408(6) Uani 1 1 d . . . . .
C29 C 0.3781(5) 0.42741(14) 0.68916(11) 0.0375(5) Uani 1 1 d . . . . .
C33 C 0.6162(5) 0.52571(14) 0.76249(11) 0.0388(6) Uani 1 1 d . . . . .
C54 C 1.1043(5) 0.93534(14) 0.90218(12) 0.0421(6) Uani 1 1 d . . . . .
H54 H 1.230012 0.935494 0.931692 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9808(5) 0.86499(14) 0.87804(11) 0.0395(6) Uani 1 1 d . . . . .
C27 C 0.0658(5) 0.37338(14) 0.60262(11) 0.0402(6) Uani 1 1 d . . . . .
H27 H 0.108064 0.319533 0.599521 0.048 Uiso 1 1 calc R U . . .
C53 C 1.0450(5) 1.00489(14) 0.88347(12) 0.0405(6) Uani 1 1 d . . . . .
C34 C 0.4346(5) 0.50576(14) 0.71831(11) 0.0379(5) Uani 1 1 d . . . . .
C16 C 0.4932(5) 0.66961(14) 0.76010(11) 0.0402(6) Uani 1 1 d . . . . .
C52 C 0.8588(5) 1.00134(15) 0.83960(12) 0.0442(6) Uani 1 1 d . . . . .
H52 H 0.818075 1.048385 0.825857 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9978(5) 0.62326(15) 0.87587(12) 0.0422(6) Uani 1 1 d . . . . .
H40 H 0.995044 0.567499 0.872616 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5107(5) 0.75369(14) 0.77882(11) 0.0401(6) Uani 1 1 d . . . . .
C13 C 0.1721(5) 0.77384(14) 0.71543(12) 0.0406(6) Uani 1 1 d . . . . .
C50 C 0.7888(5) 0.86409(14) 0.83570(11) 0.0401(6) Uani 1 1 d . . . . .
C10 C 0.0095(5) 0.82792(15) 0.69053(12) 0.0424(6) Uani 1 1 d . . . . .
C47 C 1.0172(5) 0.78457(14) 0.88564(11) 0.0409(6) Uani 1 1 d . . . . .
C48 C 0.8479(5) 0.73789(14) 0.84707(11) 0.0407(6) Uani 1 1 d . . . . .
C32 C 0.7388(5) 0.46094(14) 0.77768(11) 0.0400(6) Uani 1 1 d . . . . .
H32 H 0.866264 0.471825 0.807267 0.048 Uiso 1 1 calc R U . . .
C9 C -0.2099(5) 0.80306(16) 0.66349(12) 0.0452(6) Uani 1 1 d . . . . .
H9 H -0.258954 0.749785 0.660837 0.054 Uiso 1 1 calc R U . . .
C42 C 1.3110(5) 0.62679(15) 0.96068(12) 0.0422(6) Uani 1 1 d . . . . .
C30 C 0.5047(5) 0.36615(14) 0.70690(11) 0.0399(6) Uani 1 1 d . . . . .
H30 H 0.467472 0.312863 0.687946 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3070(5) 0.64069(14) 0.71604(11) 0.0391(6) Uani 1 1 d . . . . .
C19 C 0.1264(5) 0.51201(14) 0.65096(11) 0.0396(6) Uani 1 1 d . . . . .
C14 C 0.1573(5) 0.69201(14) 0.69276(12) 0.0417(6) Uani 1 1 d . . . . .
H14 H 0.019112 0.672688 0.668858 0.050 Uiso 1 1 d R U . . .
C18 C 0.3460(5) 0.80360(15) 0.75981(12) 0.0420(6) Uani 1 1 d . . . . .
H18 H 0.352129 0.858584 0.777238 0.050 Uiso 1 1 calc R U . . .
C22 C -0.1140(5) 0.39228(15) 0.56440(12) 0.0416(6) Uani 1 1 d . . . . .
C51 C 0.7311(5) 0.93293(14) 0.81525(12) 0.0447(6) Uani 1 1 d . . . . .
H51 H 0.607068 0.932976 0.785300 0.054 Uiso 1 1 calc R U . . .
C46 C 1.1749(5) 0.74910(15) 0.92057(12) 0.0420(6) Uani 1 1 d . . . . .
H46 H 1.292164 0.780095 0.946427 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0745(5) 0.90674(16) 0.69315(15) 0.0517(7) Uani 1 1 d . . . . .
H11 H 0.224687 0.925330 0.710477 0.062 Uiso 1 1 calc R U . . .
C41 C 1.1606(5) 0.66723(14) 0.91759(12) 0.0406(6) Uani 1 1 d . . . . .
C55 C 1.1713(5) 1.08419(15) 0.90840(13) 0.0464(6) Uani 1 1 d . . . . .
C8 C -0.3582(5) 0.85455(16) 0.64034(13) 0.0489(7) Uani 1 1 d . . . . .
H8 H -0.505232 0.835536 0.621028 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6855(5) 0.38215(14) 0.75220(11) 0.0393(6) Uani 1 1 d . . . . .
C36 C 0.9134(6) 0.25733(17) 0.71979(14) 0.0537(7) Uani 1 1 d . . . . .
H36A H 0.785308 0.235961 0.690158 0.081 Uiso 1 1 calc R U . . .
H36B H 0.993475 0.213786 0.734127 0.081 Uiso 1 1 calc R U . . .
H36C H 1.025038 0.286167 0.700504 0.081 Uiso 1 1 calc R U . . .
C23 C -0.2379(5) 0.32754(16) 0.51597(12) 0.0452(6) Uani 1 1 d . . . . .
C45 C 1.4131(6) 0.54951(17) 0.92667(14) 0.0535(7) Uani 1 1 d . . . . .
H45A H 1.285511 0.511745 0.910652 0.080 Uiso 1 1 calc R U . . .
H45B H 1.518157 0.527177 0.954638 0.080 Uiso 1 1 calc R U . . .
H45C H 1.501166 0.560100 0.892926 0.080 Uiso 1 1 calc R U . . .
C35 C 0.8141(5) 0.31358(15) 0.77370(12) 0.0433(6) Uani 1 1 d . . . . .
C37 C 0.6403(6) 0.26822(18) 0.80383(15) 0.0576(8) Uani 1 1 d . . . . .
H37A H 0.578016 0.303994 0.838800 0.086 Uiso 1 1 calc R U . . .
H37B H 0.720427 0.224288 0.817600 0.086 Uiso 1 1 calc R U . . .
H37C H 0.511145 0.247373 0.774371 0.086 Uiso 1 1 calc R U . . .
C25 C -0.0549(6) 0.2828(2) 0.47473(14) 0.0596(8) Uani 1 1 d . . . . .
H25A H 0.056178 0.257057 0.499114 0.089 Uiso 1 1 calc R U . . .
H25B H 0.029668 0.320136 0.455951 0.089 Uiso 1 1 calc R U . . .
H25C H -0.134132 0.242554 0.442862 0.089 Uiso 1 1 calc R U . . .
C44 C 1.5130(6) 0.67930(18) 0.99377(15) 0.0558(8) Uani 1 1 d . . . . .
H44A H 1.609736 0.696005 0.963871 0.084 Uiso 1 1 calc R U . . .
H44B H 1.608892 0.649517 1.018654 0.084 Uiso 1 1 calc R U . . .
H44C H 1.449785 0.726049 1.020000 0.084 Uiso 1 1 calc R U . . .
C26 C -0.3608(6) 0.26868(18) 0.54688(14) 0.0550(7) Uani 1 1 d . . . . .
H26A H -0.433143 0.225970 0.515790 0.083 Uiso 1 1 calc R U . . .
H26B H -0.482092 0.296021 0.572096 0.083 Uiso 1 1 calc R U . . .
H26C H -0.245826 0.246390 0.572541 0.083 Uiso 1 1 calc R U . . .
C20 C -0.0634(6) 0.53126(17) 0.61568(15) 0.0572(8) Uani 1 1 d . . . . .
H20 H -0.130052 0.579671 0.609626 0.069 Uiso 1 1 d R U . . .
C38 C 1.0171(5) 0.34258(17) 0.82026(14) 0.0520(7) Uani 1 1 d . . . . .
H38A H 1.132069 0.371198 0.801803 0.078 Uiso 1 1 calc R U . . .
H38B H 1.092094 0.297114 0.833053 0.078 Uiso 1 1 calc R U . . .
H38C H 0.957128 0.378011 0.855733 0.078 Uiso 1 1 calc R U . . .
C57 C 1.3658(6) 1.07629(17) 0.95591(16) 0.0595(8) Uani 1 1 d . . . . .
H57A H 1.298507 1.058448 0.990058 0.089 Uiso 1 1 calc R U . . .
H57B H 1.444000 1.127735 0.970637 0.089 Uiso 1 1 calc R U . . .
H57C H 1.480007 1.037615 0.937606 0.089 Uiso 1 1 calc R U . . .
C43 C 1.1515(6) 0.60848(19) 1.00909(14) 0.0566(8) Uani 1 1 d . . . . .
H43A H 1.085321 0.657809 1.030930 0.085 Uiso 1 1 calc R U . . .
H43B H 1.243262 0.583296 1.037920 0.085 Uiso 1 1 calc R U . . .
H43C H 1.024180 0.572663 0.989283 0.085 Uiso 1 1 calc R U . . .
C7 C -0.2961(5) 0.93352(16) 0.64485(14) 0.0495(7) Uani 1 1 d . . . . .
C24 C -0.4202(6) 0.36138(19) 0.47626(15) 0.0613(8) Uani 1 1 d . . . . .
H24A H -0.343412 0.398291 0.455437 0.092 Uiso 1 1 calc R U . . .
H24B H -0.539402 0.389393 0.501834 0.092 Uiso 1 1 calc R U . . .
H24C H -0.494649 0.318165 0.446021 0.092 Uiso 1 1 calc R U . . .
C56 C 0.9967(6) 1.14461(17) 0.93814(16) 0.0588(8) Uani 1 1 d . . . . .
H56A H 0.875404 1.153022 0.907600 0.088 Uiso 1 1 calc R U . . .
H56B H 1.078678 1.194780 0.955244 0.088 Uiso 1 1 calc R U . . .
H56C H 0.923839 1.124868 0.970713 0.088 Uiso 1 1 calc R U . . .
C58 C 1.2774(6) 1.11384(18) 0.85600(16) 0.0618(8) Uani 1 1 d . . . . .
H58A H 1.390516 1.075295 0.836925 0.093 Uiso 1 1 calc R U . . .
H58B H 1.357128 1.164797 0.871746 0.093 Uiso 1 1 calc R U . . .
H58C H 1.152619 1.120435 0.825780 0.093 Uiso 1 1 calc R U . . .
C12 C -0.0773(5) 0.95827(17) 0.67080(16) 0.0557(8) Uani 1 1 d . . . . .
H12 H -0.029453 1.011668 0.673449 0.067 Uiso 1 1 calc R U . . .
C21 C -0.1770(6) 0.47189(17) 0.57259(14) 0.0544(7) Uani 1 1 d . . . . .
H21 H -0.302948 0.486023 0.547638 0.065 Uiso 1 1 calc R U . . .
B1 B 0.6563(6) 0.61435(17) 0.78827(13) 0.0413(6) Uani 1 1 d . . . . .
C4 C -0.4574(6) 0.98939(19) 0.62269(16) 0.0602(8) Uani 1 1 d . . . . .
C5 C -0.4822(7) 1.0662(2) 0.6550(2) 0.0795(11) Uani 1 1 d . . . . .
H5 H -0.393480 1.083982 0.692290 0.095 Uiso 1 1 calc R U . . .
C6 C -0.6370(8) 1.1174(2) 0.6327(3) 0.1006(16) Uani 1 1 d . . . . .
H6 H -0.650242 1.169675 0.655692 0.121 Uiso 1 1 calc R U . . .
C3 C -0.5912(10) 0.9677(3) 0.5686(2) 0.1048(16) Uani 1 1 d . . . . .
H3 H -0.580850 0.915327 0.545545 0.126 Uiso 1 1 calc R U . . .
C1 C -0.7670(10) 1.0966(3) 0.5810(3) 0.1147(19) Uani 1 1 d . . . . .
H1 H -0.874131 1.132538 0.567747 0.138 Uiso 1 1 calc R U . . .
C2 C -0.7411(13) 1.0210(4) 0.5471(3) 0.148(3) Uani 1 1 d . . . . .
H2 H -0.825864 1.005216 0.508966 0.178 Uiso 1 1 calc R U . . .


_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
N2 C17 1.403(3) . ?
N2 C50 1.421(3) . ?
N2 C48 1.391(3) . ?
N1 C34 1.397(3) . ?
N1 C15 1.412(3) . ?
N1 C19 1.421(3) . ?
C28 C29 1.446(4) . ?
C28 C27 1.386(3) . ?
C28 C19 1.418(3) . ?
C39 C40 1.410(4) . ?
C39 C48 1.395(3) . ?
C39 B1 1.538(4) . ?
C29 C34 1.406(3) . ?
C29 C30 1.393(3) . ?
C33 C34 1.388(4) . ?
C33 C32 1.409(3) . ?
C33 B1 1.534(4) . ?
C54 H54 0.9500 . ?
C54 C49 1.398(3) . ?
C54 C53 1.386(4) . ?
C49 C50 1.410(4) . ?
C49 C47 1.446(3) . ?
C27 H27 0.9500 . ?
C27 C22 1.384(4) . ?
C53 C52 1.402(4) . ?
C53 C55 1.533(3) . ?
C16 C17 1.428(3) . ?
C16 C15 1.429(4) . ?
C16 B1 1.536(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(4) . ?
C17 C18 1.384(4) . ?
C13 C10 1.484(4) . ?
C13 C14 1.401(3) . ?
C13 C18 1.388(4) . ?
C50 C51 1.391(3) . ?
C10 C9 1.390(4) . ?
C10 C11 1.398(4) . ?
C47 C48 1.399(4) . ?
C47 C46 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(4) . ?
C42 C41 1.532(4) . ?
C42 C45 1.530(4) . ?
C42 C44 1.528(4) . ?
C42 C43 1.538(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C15 C14 1.389(4) . ?
C19 C20 1.388(4) . ?
C14 H14 0.9499 . ?
C18 H18 0.9500 . ?
C22 C23 1.534(3) . ?
C22 C21 1.399(4) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C46 C41 1.403(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C55 C57 1.524(4) . ?
C55 C56 1.524(4) . ?
C55 C58 1.530(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(4) . ?
C31 C35 1.539(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.528(4) . ?
C23 C25 1.540(4) . ?
C23 C26 1.532(4) . ?
C23 C24 1.527(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C35 C37 1.532(4) . ?
C35 C38 1.530(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C7 C12 1.379(4) . ?
C7 C4 1.474(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C3 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.328(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 N2 C50 130.3(2) . . ?
C48 N2 C17 122.2(2) . . ?
C48 N2 C50 107.5(2) . . ?
C34 N1 C15 121.4(2) . . ?
C34 N1 C19 107.61(19) . . ?
C15 N1 C19 130.9(2) . . ?
C27 C28 C29 132.3(2) . . ?
C27 C28 C19 120.5(2) . . ?
C19 C28 C29 107.2(2) . . ?
C40 C39 B1 130.3(2) . . ?
C48 C39 C40 113.9(2) . . ?
C48 C39 B1 115.8(2) . . ?
C34 C29 C28 106.9(2) . . ?
C30 C29 C28 134.5(2) . . ?
C30 C29 C34 118.6(2) . . ?
C34 C33 C32 114.9(2) . . ?
C34 C33 B1 116.3(2) . . ?
C32 C33 B1 128.8(2) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C49 120.6(3) . . ?
C54 C49 C50 120.5(2) . . ?
C54 C49 C47 131.8(2) . . ?
C50 C49 C47 107.6(2) . . ?
C28 C27 H27 119.2 . . ?
C22 C27 C28 121.5(2) . . ?
C22 C27 H27 119.2 . . ?
C54 C53 C52 117.4(2) . . ?
C54 C53 C55 123.4(2) . . ?
C52 C53 C55 119.2(2) . . ?
N1 C34 C29 109.9(2) . . ?
C33 C34 N1 126.7(2) . . ?
C33 C34 C29 123.4(2) . . ?
C17 C16 C15 115.6(2) . . ?
C17 C16 B1 121.8(2) . . ?
C15 C16 B1 122.6(2) . . ?
C53 C52 H52 118.3 . . ?
C51 C52 C53 123.5(2) . . ?
C51 C52 H52 118.3 . . ?
C39 C40 H40 117.7 . . ?
C41 C40 C39 124.6(2) . . ?
C41 C40 H40 117.7 . . ?
N2 C17 C16 117.5(2) . . ?
C18 C17 N2 120.3(2) . . ?
C18 C17 C16 122.2(2) . . ?
C14 C13 C10 120.3(2) . . ?
C18 C13 C10 120.7(2) . . ?
C18 C13 C14 119.0(2) . . ?
C49 C50 N2 108.1(2) . . ?
C51 C50 N2 132.1(2) . . ?
C51 C50 C49 119.4(2) . . ?
C9 C10 C13 122.3(2) . . ?
C9 C10 C11 117.3(3) . . ?
C11 C10 C13 120.4(3) . . ?
C48 C47 C49 106.4(2) . . ?
C46 C47 C49 134.2(2) . . ?
C46 C47 C48 119.4(2) . . ?
N2 C48 C39 125.9(2) . . ?
N2 C48 C47 110.3(2) . . ?
C39 C48 C47 123.8(2) . . ?
C33 C32 H32 117.9 . . ?
C31 C32 C33 124.3(2) . . ?
C31 C32 H32 117.9 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C41 C42 C43 107.4(2) . . ?
C45 C42 C41 111.3(2) . . ?
C45 C42 C43 109.2(2) . . ?
C44 C42 C41 112.9(2) . . ?
C44 C42 C45 108.3(2) . . ?
C44 C42 C43 107.6(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
N1 C15 C16 117.7(2) . . ?
C14 C15 N1 120.9(2) . . ?
C14 C15 C16 121.4(2) . . ?
C28 C19 N1 108.4(2) . . ?
C20 C19 N1 133.1(2) . . ?
C20 C19 C28 118.5(2) . . ?
C13 C14 H14 116.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 120.7 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C27 C22 C23 120.5(2) . . ?
C27 C22 C21 117.1(2) . . ?
C21 C22 C23 122.4(2) . . ?
C52 C51 C50 118.4(3) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C41 119.7(2) . . ?
C41 C46 H46 120.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C40 C41 C42 120.1(2) . . ?
C40 C41 C46 118.2(2) . . ?
C46 C41 C42 121.7(2) . . ?
C57 C55 C53 111.4(2) . . ?
C57 C55 C58 109.0(3) . . ?
C56 C55 C53 109.6(2) . . ?
C56 C55 C57 108.3(3) . . ?
C56 C55 C58 109.2(2) . . ?
C58 C55 C53 109.3(2) . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C32 C31 C30 117.9(2) . . ?
C32 C31 C35 122.1(2) . . ?
C30 C31 C35 120.0(2) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C22 C23 C25 109.3(2) . . ?
C26 C23 C22 109.7(2) . . ?
C26 C23 C25 108.6(2) . . ?
C24 C23 C22 112.2(2) . . ?
C24 C23 C25 108.5(2) . . ?
C24 C23 C26 108.5(3) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C36 C35 C31 110.4(2) . . ?
C36 C35 C37 109.3(2) . . ?
C36 C35 C38 107.9(2) . . ?
C37 C35 C31 108.8(2) . . ?
C38 C35 C31 112.3(2) . . ?
C38 C35 C37 107.9(2) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20 H20 134.1 . . ?
C19 C20 C21 119.3(3) . . ?
C21 C20 H20 106.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C7 C4 121.5(3) . . ?
C12 C7 C8 117.8(3) . . ?
C12 C7 C4 120.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C11 C12 H12 119.3 . . ?
C7 C12 C11 121.4(3) . . ?
C7 C12 H12 119.3 . . ?
C22 C21 H21 118.6 . . ?
C20 C21 C22 122.9(3) . . ?
C20 C21 H21 118.6 . . ?
C33 B1 C39 129.2(2) . . ?
C33 B1 C16 115.2(2) . . ?
C16 B1 C39 115.6(2) . . ?
C5 C4 C7 121.7(3) . . ?
C3 C4 C7 121.5(3) . . ?
C3 C4 C5 116.8(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 118.3 . . ?
C1 C6 C5 123.3(5) . . ?
C1 C6 H6 118.3 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
C6 C1 H1 121.1 . . ?
C6 C1 C2 117.7(5) . . ?
C2 C1 H1 121.1 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C17 C18 C13 172.0(2) . . . . ?
N2 C50 C51 C52 -175.9(3) . . . . ?
N1 C15 C14 C13 176.3(2) . . . . ?
N1 C19 C20 C21 176.5(3) . . . . ?
C28 C29 C34 N1 1.3(3) . . . . ?
C28 C29 C34 C33 -178.3(2) . . . . ?
C28 C29 C30 C31 -179.7(3) . . . . ?
C28 C27 C22 C23 177.8(2) . . . . ?
C28 C27 C22 C21 -2.9(4) . . . . ?
C28 C19 C20 C21 -5.2(5) . . . . ?
C39 C40 C41 C42 174.1(3) . . . . ?
C39 C40 C41 C46 -3.3(4) . . . . ?
C29 C28 C27 C22 -179.0(3) . . . . ?
C29 C28 C19 N1 2.1(3) . . . . ?
C29 C28 C19 C20 -176.6(3) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C35 176.6(2) . . . . ?
C33 C32 C31 C30 2.6(4) . . . . ?
C33 C32 C31 C35 -175.6(2) . . . . ?
C54 C49 C50 N2 178.3(2) . . . . ?
C54 C49 C50 C51 3.8(4) . . . . ?
C54 C49 C47 C48 -176.0(3) . . . . ?
C54 C49 C47 C46 3.6(5) . . . . ?
C54 C53 C52 C51 1.1(4) . . . . ?
C54 C53 C55 C57 -0.4(4) . . . . ?
C54 C53 C55 C56 -120.2(3) . . . . ?
C54 C53 C55 C58 120.2(3) . . . . ?
C49 C54 C53 C52 -0.3(4) . . . . ?
C49 C54 C53 C55 179.5(2) . . . . ?
C49 C50 C51 C52 -3.0(4) . . . . ?
C49 C47 C48 N2 -2.4(3) . . . . ?
C49 C47 C48 C39 175.0(3) . . . . ?
C49 C47 C46 C41 179.4(3) . . . . ?
C27 C28 C29 C34 177.1(3) . . . . ?
C27 C28 C29 C30 -3.8(5) . . . . ?
C27 C28 C19 N1 -177.2(2) . . . . ?
C27 C28 C19 C20 4.1(4) . . . . ?
C27 C22 C23 C25 -56.2(3) . . . . ?
C27 C22 C23 C26 62.8(3) . . . . ?
C27 C22 C23 C24 -176.5(3) . . . . ?
C27 C22 C21 C20 1.7(5) . . . . ?
C53 C54 C49 C50 -2.1(4) . . . . ?
C53 C54 C49 C47 174.3(3) . . . . ?
C53 C52 C51 C50 0.6(4) . . . . ?
C34 N1 C15 C16 0.8(4) . . . . ?
C34 N1 C15 C14 179.3(2) . . . . ?
C34 N1 C19 C28 -1.3(3) . . . . ?
C34 N1 C19 C20 177.1(3) . . . . ?
C34 C29 C30 C31 -0.7(4) . . . . ?
C34 C33 C32 C31 -1.0(4) . . . . ?
C34 C33 B1 C39 178.5(3) . . . . ?
C34 C33 B1 C16 -1.7(4) . . . . ?
C16 C17 C18 C13 -8.1(4) . . . . ?
C16 C15 C14 C13 -5.2(4) . . . . ?
C52 C53 C55 C57 179.4(3) . . . . ?
C52 C53 C55 C56 59.6(3) . . . . ?
C52 C53 C55 C58 -60.1(3) . . . . ?
C40 C39 C48 N2 -177.1(3) . . . . ?
C40 C39 C48 C47 5.8(4) . . . . ?
C40 C39 B1 C33 -5.5(5) . . . . ?
C40 C39 B1 C16 174.7(3) . . . . ?
C17 N2 C50 C49 177.3(3) . . . . ?
C17 N2 C50 C51 -9.2(5) . . . . ?
C17 N2 C48 C39 5.9(4) . . . . ?
C17 N2 C48 C47 -176.8(2) . . . . ?
C17 C16 C15 N1 179.5(2) . . . . ?
C17 C16 C15 C14 1.0(4) . . . . ?
C17 C16 B1 C39 0.6(4) . . . . ?
C17 C16 B1 C33 -179.3(2) . . . . ?
C13 C10 C9 C8 -179.7(2) . . . . ?
C13 C10 C11 C12 -179.1(3) . . . . ?
C50 N2 C17 C16 168.1(2) . . . . ?
C50 N2 C17 C18 -12.0(4) . . . . ?
C50 N2 C48 C39 -174.3(3) . . . . ?
C50 N2 C48 C47 3.1(3) . . . . ?
C50 C49 C47 C48 0.8(3) . . . . ?
C50 C49 C47 C46 -179.7(3) . . . . ?
C10 C13 C14 C15 -179.4(2) . . . . ?
C10 C13 C18 C17 -174.0(2) . . . . ?
C10 C9 C8 C7 -1.9(4) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C47 C49 C50 N2 1.1(3) . . . . ?
C47 C49 C50 C51 -173.4(2) . . . . ?
C47 C46 C41 C40 4.7(4) . . . . ?
C47 C46 C41 C42 -172.6(2) . . . . ?
C48 N2 C17 C16 -12.1(4) . . . . ?
C48 N2 C17 C18 167.8(2) . . . . ?
C48 N2 C50 C49 -2.5(3) . . . . ?
C48 N2 C50 C51 171.0(3) . . . . ?
C48 C39 C40 C41 -1.8(4) . . . . ?
C48 C39 B1 C33 173.1(3) . . . . ?
C48 C39 B1 C16 -6.7(4) . . . . ?
C48 C47 C46 C41 -1.0(4) . . . . ?
C32 C33 C34 N1 178.9(2) . . . . ?
C32 C33 C34 C29 -1.6(4) . . . . ?
C32 C33 B1 C39 -1.3(5) . . . . ?
C32 C33 B1 C16 178.5(3) . . . . ?
C32 C31 C35 C36 -126.3(3) . . . . ?
C32 C31 C35 C37 113.7(3) . . . . ?
C32 C31 C35 C38 -5.7(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C8 C7 C12 2.7(4) . . . . ?
C9 C8 C7 C4 -177.3(3) . . . . ?
C30 C29 C34 N1 -178.0(2) . . . . ?
C30 C29 C34 C33 2.4(4) . . . . ?
C30 C31 C35 C36 55.5(3) . . . . ?
C30 C31 C35 C37 -64.5(3) . . . . ?
C30 C31 C35 C38 176.1(2) . . . . ?
C15 N1 C34 C29 -178.0(2) . . . . ?
C15 N1 C34 C33 1.5(4) . . . . ?
C15 N1 C19 C28 176.5(3) . . . . ?
C15 N1 C19 C20 -5.1(5) . . . . ?
C15 C16 C17 N2 -174.5(2) . . . . ?
C15 C16 C17 C18 5.6(4) . . . . ?
C15 C16 B1 C39 -176.1(2) . . . . ?
C15 C16 B1 C33 4.1(4) . . . . ?
C19 N1 C34 C29 0.0(3) . . . . ?
C19 N1 C34 C33 179.5(2) . . . . ?
C19 N1 C15 C16 -176.6(2) . . . . ?
C19 N1 C15 C14 1.8(4) . . . . ?
C19 C28 C29 C34 -2.0(3) . . . . ?
C19 C28 C29 C30 177.0(3) . . . . ?
C19 C28 C27 C22 0.0(4) . . . . ?
C19 C20 C21 C22 2.3(5) . . . . ?
C14 C13 C10 C9 25.3(4) . . . . ?
C14 C13 C10 C11 -154.1(3) . . . . ?
C14 C13 C18 C17 3.7(4) . . . . ?
C18 C13 C10 C9 -157.0(3) . . . . ?
C18 C13 C10 C11 23.5(4) . . . . ?
C18 C13 C14 C15 2.9(4) . . . . ?
C46 C47 C48 N2 178.0(2) . . . . ?
C46 C47 C48 C39 -4.6(4) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C55 C53 C52 C51 -178.7(3) . . . . ?
C8 C7 C12 C11 -1.6(5) . . . . ?
C8 C7 C4 C5 139.1(4) . . . . ?
C8 C7 C4 C3 -40.9(5) . . . . ?
C23 C22 C21 C20 -178.9(3) . . . . ?
C45 C42 C41 C40 46.0(3) . . . . ?
C45 C42 C41 C46 -136.8(3) . . . . ?
C44 C42 C41 C40 168.0(3) . . . . ?
C44 C42 C41 C46 -14.7(4) . . . . ?
C43 C42 C41 C40 -73.5(3) . . . . ?
C43 C42 C41 C46 103.8(3) . . . . ?
C7 C4 C5 C6 -179.8(4) . . . . ?
C7 C4 C3 C2 -178.9(5) . . . . ?
C12 C7 C4 C5 -40.9(5) . . . . ?
C12 C7 C4 C3 139.0(4) . . . . ?
C21 C22 C23 C25 124.5(3) . . . . ?
C21 C22 C23 C26 -116.6(3) . . . . ?
C21 C22 C23 C24 4.1(4) . . . . ?
B1 C39 C40 C41 176.8(3) . . . . ?
B1 C39 C48 N2 4.0(4) . . . . ?
B1 C39 C48 C47 -173.0(3) . . . . ?
B1 C33 C34 N1 -0.9(4) . . . . ?
B1 C33 C34 C29 178.6(2) . . . . ?
B1 C33 C32 C31 178.8(3) . . . . ?
B1 C16 C17 N2 8.7(4) . . . . ?
B1 C16 C17 C18 -171.3(3) . . . . ?
B1 C16 C15 N1 -3.7(4) . . . . ?
B1 C16 C15 C14 177.9(2) . . . . ?
C4 C7 C12 C11 178.5(3) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C3 C2 C1 -2.7(11) . . . . ?
C5 C4 C3 C2 1.0(8) . . . . ?
C5 C6 C1 C2 -1.8(9) . . . . ?
C6 C1 C2 C3 3.0(11) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
# start Validation Reply Form
_vrf_PLAT097_cu_230511_wqangz_061145_0m 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.74 eA-3
RESPONSE: There is no chemically sensible species corresponding to this 
negligible residual density peak. 
;
