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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_LSbCl2
_database_code_depnum_ccdc_archive 'CCDC 2220791'
loop_
_audit_author_name
_audit_author_address
LSbCltwo
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H48 Cl2 N3 Sb, C7 H8'
_chemical_formula_sum            'C56 H56 Cl2 N3 Sb'
_chemical_formula_weight         963.68
_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'
Cl Cl 0.3639 0.7018 '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'
Sb Sb -0.0562 5.8946 '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                   12.9492(14)
_cell_length_b                   15.3029(19)
_cell_length_c                   15.575(2)
_cell_angle_alpha                98.084(9)
_cell_angle_beta                 114.097(6)
_cell_angle_gamma                114.290(6)
_cell_volume                     2384.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.076
_cell_measurement_theta_min      3.785
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.918
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55621
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.706
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8808
_reflns_number_total             9260
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.8667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C34 \\sim C57 \\sim C58 \\sim C33 \\sim C59 \\sim C32: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: C32(0.67) H32A(0.67) H32B(0.67) H32C(0.67) C33(0.67) H33A(0.67)
 H33B(0.67) H33C(0.67) C34(0.67) H34A(0.67) H34B(0.67) H34C(0.67) C57(0.33)
 H57A(0.33) H57B(0.33) H57C(0.33) C59(0.33) H59A(0.33) H59B(0.33) H59C(0.33)
 C58(0.33) H58A(0.33) H58B(0.33) H58C(0.33)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C13(H13), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb1 Sb 0.67946(2) 0.81217(2) 0.42071(2) 0.01215(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55157(4) 0.75384(3) 0.51558(3) 0.02073(9) Uani 1 1 d . . . . .
Cl2 Cl 0.82235(5) 0.84836(4) 0.34064(3) 0.02573(10) Uani 1 1 d . . . . .
N1 N 0.76289(14) 0.72783(11) 0.47672(10) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.85775(14) 0.92308(11) 0.58004(10) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.53440(14) 0.64129(11) 0.30361(10) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.71532(16) 0.62931(13) 0.41481(12) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.59448(16) 0.58167(13) 0.32376(12) 0.0135(3) Uani 1 1 d . . . . .
C3 C 0.54074(17) 0.48360(13) 0.25703(12) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.463101 0.455654 0.194942 0.018 Uiso 1 1 calc R U . . .
C4 C 0.60088(17) 0.42680(13) 0.28148(13) 0.0152(3) Uani 1 1 d . . . . .
C5 C 0.54042(18) 0.31647(13) 0.21118(13) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.3950(2) 0.27021(15) 0.13051(16) 0.0293(5) Uani 1 1 d . . . . .
H6A H 0.346754 0.273324 0.162849 0.044 Uiso 1 1 calc R U . . .
H6B H 0.358122 0.199581 0.091184 0.044 Uiso 1 1 calc R U . . .
H6C H 0.389071 0.308741 0.086922 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5449(2) 0.24661(15) 0.27244(15) 0.0263(4) Uani 1 1 d . . . . .
H7A H 0.635301 0.269267 0.319347 0.040 Uiso 1 1 calc R U . . .
H7B H 0.500619 0.176729 0.227311 0.040 Uiso 1 1 calc R U . . .
H7C H 0.501432 0.250079 0.309032 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6189(2) 0.31807(16) 0.15968(17) 0.0323(5) Uani 1 1 d . . . . .
H8A H 0.614730 0.361040 0.120553 0.048 Uiso 1 1 calc R U . . .
H8B H 0.581792 0.249158 0.115901 0.048 Uiso 1 1 calc R U . . .
H8C H 0.709423 0.345033 0.210172 0.048 Uiso 1 1 calc R U . . .
C9 C 0.72015(17) 0.47428(13) 0.37384(13) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.762237 0.437444 0.391601 0.019 Uiso 1 1 calc R U . . .
C10 C 0.77926(17) 0.57406(13) 0.44072(12) 0.0139(3) Uani 1 1 d . . . . .
C11 C 0.91219(17) 0.62191(13) 0.53830(12) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.95571(16) 0.73005(13) 0.60146(12) 0.0136(3) Uani 1 1 d . . . . .
C13 C 1.07370(17) 0.78562(14) 0.69430(13) 0.0155(3) Uani 1 1 d . . . . .
H13 H 1.121307 0.753868 0.718221 0.019 Uiso 1 1 calc R U . . .
C14 C 1.12426(17) 0.88692(14) 0.75345(13) 0.0156(3) Uani 1 1 d . . . . .
C15 C 1.05247(17) 0.93341(13) 0.71679(12) 0.0151(3) Uani 1 1 d . . . . .
H15 H 1.084959 1.001466 0.753580 0.018 Uiso 1 1 calc R U . . .
C16 C 0.93207(17) 0.87898(13) 0.62529(12) 0.0138(3) Uani 1 1 d . . . . .
C17 C 0.85359(17) 0.99723(13) 0.62786(13) 0.0154(3) Uani 1 1 d . . . . .
C18 C 0.78807(18) 1.04537(13) 0.56955(13) 0.0177(4) Uani 1 1 d . . . . .
C19 C 0.80152(19) 1.06346(14) 0.48802(14) 0.0220(4) Uani 1 1 d . . . . .
H19 H 0.853728 1.046631 0.470947 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7362(2) 1.10666(16) 0.43322(16) 0.0302(5) Uani 1 1 d . . . . .
H20 H 0.744555 1.118885 0.378919 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6583(2) 1.13195(17) 0.45828(17) 0.0337(5) Uani 1 1 d . . . . .
H21 H 0.614033 1.160147 0.420181 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6460(2) 1.11563(17) 0.53925(16) 0.0306(5) Uani 1 1 d . . . . .
H22 H 0.593980 1.133051 0.556000 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7117(2) 1.07303(15) 0.59573(14) 0.0236(4) Uani 1 1 d . . . . .
H23 H 0.704759 1.062903 0.651093 0.028 Uiso 1 1 calc R U . . .
C24 C 0.90264(17) 1.03279(14) 0.73804(13) 0.0164(3) Uani 1 1 d . . . . .
C25 C 0.84639(19) 0.96270(14) 0.77679(14) 0.0200(4) Uani 1 1 d . . . . .
H25 H 0.783470 0.893860 0.735080 0.024 Uiso 1 1 calc R U . . .
C26 C 0.8852(2) 0.99668(16) 0.87803(15) 0.0255(4) Uani 1 1 d . . . . .
H26 H 0.847256 0.950710 0.904327 0.031 Uiso 1 1 calc R U . . .
C27 C 0.9804(2) 1.09901(16) 0.94030(14) 0.0256(4) Uani 1 1 d . . . . .
H27 H 1.007288 1.121022 1.008541 0.031 Uiso 1 1 calc R U . . .
C28 C 1.03575(19) 1.16878(15) 0.90162(14) 0.0232(4) Uani 1 1 d . . . . .
H28 H 1.099917 1.237278 0.943835 0.028 Uiso 1 1 calc R U . . .
C29 C 0.99525(18) 1.13617(14) 0.79996(13) 0.0193(4) Uani 1 1 d . . . . .
H29 H 1.029787 1.183185 0.773122 0.023 Uiso 1 1 calc R U . . .
C30 C 0.88319(16) 0.77743(13) 0.56670(12) 0.0122(3) Uani 1 1 d . . . . .
C31 C 1.25498(18) 0.94500(15) 0.85523(13) 0.0204(4) Uani 1 1 d . . . . .
C32 C 1.2978(4) 1.0538(3) 0.9032(3) 0.0448(10) Uani 0.67 1 d . U P A 2
H32A H 1.306509 1.089282 0.858163 0.067 Uiso 0.67 1 calc R U P A 2
H32B H 1.381580 1.086555 0.965250 0.067 Uiso 0.67 1 calc R U P A 2
H32C H 1.233268 1.056060 0.917369 0.067 Uiso 0.67 1 calc R U P A 2
C33 C 1.3638(3) 0.9429(3) 0.8369(3) 0.0338(7) Uani 0.67 1 d . U P A 2
H33A H 1.336756 0.872690 0.805154 0.051 Uiso 0.67 1 calc R U P A 2
H33B H 1.445375 0.974760 0.900483 0.051 Uiso 0.67 1 calc R U P A 2
H33C H 1.376133 0.980009 0.793652 0.051 Uiso 0.67 1 calc R U P A 2
C34 C 1.2409(3) 0.8844(3) 0.9250(2) 0.0412(9) Uani 0.67 1 d . U P A 2
H34A H 1.174380 0.883419 0.938317 0.062 Uiso 0.67 1 calc R U P A 2
H34B H 1.323954 0.917252 0.987701 0.062 Uiso 0.67 1 calc R U P A 2
H34C H 1.215786 0.814975 0.892516 0.062 Uiso 0.67 1 calc R U P A 2
C35 C 0.90304(19) 0.55205(14) 0.60054(13) 0.0189(4) Uani 1 1 d . . . . .
H35A H 0.842140 0.549277 0.621731 0.028 Uiso 1 1 calc R U . . .
H35B H 0.988806 0.579629 0.659037 0.028 Uiso 1 1 calc R U . . .
H35C H 0.872486 0.483764 0.559604 0.028 Uiso 1 1 calc R U . . .
C36 C 1.01615(18) 0.63219(14) 0.50956(14) 0.0192(4) Uani 1 1 d . . . . .
H36A H 0.988157 0.565788 0.466418 0.029 Uiso 1 1 calc R U . . .
H36B H 1.099619 0.658067 0.569863 0.029 Uiso 1 1 calc R U . . .
H36C H 1.025421 0.679131 0.474492 0.029 Uiso 1 1 calc R U . . .
C37 C 0.40774(17) 0.60306(13) 0.26358(12) 0.0149(3) Uani 1 1 d . . . . .
C38 C 0.35639(17) 0.66953(13) 0.22871(13) 0.0170(3) Uani 1 1 d . . . . .
C39 C 0.41594(19) 0.73832(15) 0.19004(14) 0.0222(4) Uani 1 1 d . . . . .
H39 H 0.488491 0.743061 0.187465 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3666(2) 0.79956(16) 0.15548(16) 0.0305(5) Uani 1 1 d . . . . .
H40 H 0.406262 0.845414 0.129854 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2582(2) 0.79235(16) 0.15915(17) 0.0328(5) Uani 1 1 d . . . . .
H41 H 0.225401 0.833404 0.135890 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1989(2) 0.72457(16) 0.19715(17) 0.0299(5) Uani 1 1 d . . . . .
H42 H 0.126385 0.720191 0.199483 0.036 Uiso 1 1 calc R U . . .
C43 C 0.24700(18) 0.66315(15) 0.23176(14) 0.0222(4) Uani 1 1 d . . . . .
H43 H 0.206556 0.617454 0.257132 0.027 Uiso 1 1 calc R U . . .
C44 C 0.31521(17) 0.49819(13) 0.25205(13) 0.0161(3) Uani 1 1 d . . . . .
C45 C 0.35283(18) 0.46099(14) 0.32960(14) 0.0185(4) Uani 1 1 d . . . . .
H45 H 0.432795 0.504106 0.390325 0.022 Uiso 1 1 calc R U . . .
C46 C 0.27202(19) 0.36070(15) 0.31655(15) 0.0224(4) Uani 1 1 d . . . . .
H46 H 0.298488 0.336147 0.367901 0.027 Uiso 1 1 calc R U . . .
C47 C 0.15135(19) 0.29657(14) 0.22685(15) 0.0231(4) Uani 1 1 d . . . . .
H47 H 0.097740 0.228649 0.217534 0.028 Uiso 1 1 calc R U . . .
C48 C 0.11092(19) 0.33386(14) 0.15130(14) 0.0221(4) Uani 1 1 d . . . . .
H48 H 0.028871 0.291452 0.092081 0.027 Uiso 1 1 calc R U . . .
C49 C 0.19219(17) 0.43422(14) 0.16342(13) 0.0183(4) Uani 1 1 d . . . . .
H49 H 0.164501 0.458790 0.112339 0.022 Uiso 1 1 calc R U . . .
C50 C -0.3420(2) 0.6275(2) 0.10131(18) 0.0400(5) Uani 1 1 d . . . . .
H50A H -0.381157 0.615101 0.142352 0.060 Uiso 1 1 calc R U . . .
H50B H -0.410466 0.595298 0.031131 0.060 Uiso 1 1 calc R U . . .
H50C H -0.290278 0.700447 0.118501 0.060 Uiso 1 1 calc R U . . .
C51 C -0.2553(2) 0.58340(17) 0.11983(16) 0.0326(5) Uani 1 1 d . . . . .
C52 C -0.1599(2) 0.60716(16) 0.21795(15) 0.0293(5) Uani 1 1 d . . . . .
H52 H -0.149915 0.650683 0.272625 0.035 Uiso 1 1 calc R U . . .
C53 C -0.0798(2) 0.56575(17) 0.23400(17) 0.0329(5) Uani 1 1 d . . . . .
H53 H -0.015725 0.582791 0.300096 0.039 Uiso 1 1 calc R U . . .
C54 C -0.0914(2) 0.49979(18) 0.15522(17) 0.0345(5) Uani 1 1 d . . . . .
H54 H -0.037231 0.472091 0.167732 0.041 Uiso 1 1 calc R U . . .
C55 C -0.1848(2) 0.47683(19) 0.05871(18) 0.0366(5) Uani 1 1 d . . . . .
H55 H -0.193400 0.433317 0.004857 0.044 Uiso 1 1 calc R U . . .
C56 C -0.2665(2) 0.51623(17) 0.03892(15) 0.0312(5) Uani 1 1 d . . . . .
H56 H -0.329380 0.498955 -0.027658 0.037 Uiso 1 1 calc R U . . .
C57 C 1.2205(6) 0.9610(5) 0.9400(4) 0.0278(13) Uani 0.33 1 d . U P A 1
H57A H 1.177361 0.999978 0.929193 0.042 Uiso 0.33 1 calc R U P A 1
H57B H 1.300483 0.997855 1.005257 0.042 Uiso 0.33 1 calc R U P A 1
H57C H 1.162788 0.895038 0.937301 0.042 Uiso 0.33 1 calc R U P A 1
C59 C 1.3419(6) 1.0563(6) 0.8614(5) 0.0336(15) Uani 0.33 1 d . U P A 1
H59A H 1.360818 1.051328 0.807977 0.050 Uiso 0.33 1 calc R U P A 1
H59B H 1.423240 1.093624 0.925650 0.050 Uiso 0.33 1 calc R U P A 1
H59C H 1.294655 1.092045 0.854211 0.050 Uiso 0.33 1 calc R U P A 1
C58 C 1.3291(7) 0.8932(6) 0.8760(5) 0.0398(18) Uani 0.33 1 d . U P A 1
H58A H 1.278501 0.828744 0.879736 0.060 Uiso 0.33 1 calc R U P A 1
H58B H 1.411257 0.935984 0.939276 0.060 Uiso 0.33 1 calc R U P A 1
H58C H 1.346556 0.880607 0.822704 0.060 Uiso 0.33 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.6222(5) . ?
Sb1 Cl2 2.5536(5) . ?
Sb1 N1 2.0708(14) . ?
Sb1 N2 2.2984(14) . ?
Sb1 N3 2.3479(15) . ?
N1 C1 1.387(2) . ?
N1 C30 1.383(2) . ?
N2 C16 1.412(2) . ?
N2 C17 1.300(2) . ?
N3 C2 1.415(2) . ?
N3 C37 1.302(2) . ?
C1 C2 1.396(2) . ?
C1 C10 1.401(2) . ?
C2 C3 1.389(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(2) . ?
C4 C5 1.535(2) . ?
C4 C9 1.397(2) . ?
C5 C6 1.532(3) . ?
C5 C7 1.533(3) . ?
C5 C8 1.525(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.394(2) . ?
C10 C11 1.524(2) . ?
C11 C12 1.532(2) . ?
C11 C35 1.542(2) . ?
C11 C36 1.541(2) . ?
C12 C13 1.389(2) . ?
C12 C30 1.399(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(2) . ?
C14 C15 1.386(2) . ?
C14 C31 1.531(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(2) . ?
C16 C30 1.403(2) . ?
C17 C18 1.470(2) . ?
C17 C24 1.486(2) . ?
C18 C19 1.400(3) . ?
C18 C23 1.396(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(3) . ?
C24 C29 1.392(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9300 . ?
C31 C32 1.479(4) . ?
C31 C33 1.559(4) . ?
C31 C34 1.543(4) . ?
C31 C57 1.576(6) . ?
C31 C59 1.571(7) . ?
C31 C58 1.448(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.480(2) . ?
C37 C44 1.485(2) . ?
C38 C39 1.398(3) . ?
C38 C43 1.400(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.400(2) . ?
C44 C49 1.394(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.487(4) . ?
C51 C52 1.388(3) . ?
C51 C56 1.425(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.365(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(3) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
Cl2 Sb1 Cl1 169.126(15) . . ?
N1 Sb1 Cl1 84.88(4) . . ?
N1 Sb1 Cl2 84.25(4) . . ?
N1 Sb1 N2 74.58(5) . . ?
N1 Sb1 N3 73.48(5) . . ?
N2 Sb1 Cl1 84.51(4) . . ?
N2 Sb1 Cl2 92.89(4) . . ?
N2 Sb1 N3 147.20(5) . . ?
N3 Sb1 Cl1 85.41(4) . . ?
N3 Sb1 Cl2 91.20(4) . . ?
C1 N1 Sb1 120.01(11) . . ?
C30 N1 Sb1 119.36(11) . . ?
C30 N1 C1 119.04(14) . . ?
C16 N2 Sb1 112.13(10) . . ?
C17 N2 Sb1 117.69(11) . . ?
C17 N2 C16 125.89(14) . . ?
C2 N3 Sb1 110.91(10) . . ?
C37 N3 Sb1 118.38(11) . . ?
C37 N3 C2 123.35(15) . . ?
N1 C1 C2 117.79(15) . . ?
N1 C1 C10 123.52(15) . . ?
C2 C1 C10 118.64(15) . . ?
C1 C2 N3 115.49(15) . . ?
C3 C2 N3 123.10(15) . . ?
C3 C2 C1 121.38(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.03(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 122.10(15) . . ?
C3 C4 C9 117.01(15) . . ?
C9 C4 C5 120.89(15) . . ?
C6 C5 C4 111.42(15) . . ?
C6 C5 C7 107.16(16) . . ?
C7 C5 C4 109.98(14) . . ?
C8 C5 C4 109.11(15) . . ?
C8 C5 C6 109.45(16) . . ?
C8 C5 C7 109.70(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 118.3 . . ?
C10 C9 C4 123.32(16) . . ?
C10 C9 H9 118.3 . . ?
C1 C10 C11 121.35(15) . . ?
C9 C10 C1 118.50(15) . . ?
C9 C10 C11 120.13(15) . . ?
C10 C11 C12 111.07(14) . . ?
C10 C11 C35 109.91(14) . . ?
C10 C11 C36 108.02(14) . . ?
C12 C11 C35 109.98(14) . . ?
C12 C11 C36 108.00(14) . . ?
C36 C11 C35 109.81(14) . . ?
C13 C12 C11 119.67(15) . . ?
C13 C12 C30 118.22(15) . . ?
C30 C12 C11 122.04(15) . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123.15(16) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C31 121.16(16) . . ?
C15 C14 C13 117.83(15) . . ?
C15 C14 C31 121.01(16) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.50(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 N2 123.68(15) . . ?
C15 C16 C30 120.81(15) . . ?
C30 C16 N2 115.23(14) . . ?
N2 C17 C18 118.90(15) . . ?
N2 C17 C24 124.37(15) . . ?
C18 C17 C24 116.59(15) . . ?
C19 C18 C17 120.52(17) . . ?
C23 C18 C17 119.63(16) . . ?
C23 C18 C19 119.85(17) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.12(19) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.47(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.13(19) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C17 118.84(16) . . ?
C29 C24 C17 120.52(16) . . ?
C29 C24 C25 120.43(16) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.30(18) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.19(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.49(17) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.77(18) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.77(18) . . ?
C28 C29 H29 120.1 . . ?
N1 C30 C12 122.75(15) . . ?
N1 C30 C16 117.79(15) . . ?
C12 C30 C16 119.45(15) . . ?
C14 C31 C33 108.03(17) . . ?
C14 C31 C34 108.29(19) . . ?
C14 C31 C57 107.0(3) . . ?
C14 C31 C59 109.1(3) . . ?
C32 C31 C14 113.46(18) . . ?
C32 C31 C33 108.6(3) . . ?
C32 C31 C34 111.7(3) . . ?
C34 C31 C33 106.5(2) . . ?
C59 C31 C57 105.6(4) . . ?
C58 C31 C14 114.7(3) . . ?
C58 C31 C57 109.5(5) . . ?
C58 C31 C59 110.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 H35A 109.5 . . ?
C11 C35 H35B 109.5 . . ?
C11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C36 H36A 109.5 . . ?
C11 C36 H36B 109.5 . . ?
C11 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 116.92(15) . . ?
N3 C37 C44 123.42(16) . . ?
C38 C37 C44 119.66(15) . . ?
C39 C38 C37 119.68(17) . . ?
C39 C38 C43 119.30(17) . . ?
C43 C38 C37 121.01(17) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.92(19) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.34(19) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.20(19) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C37 119.97(16) . . ?
C49 C44 C37 120.97(16) . . ?
C49 C44 C45 119.02(17) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.49(17) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.04(17) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.90(17) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.38(18) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.08(17) . . ?
C48 C49 H49 120.0 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 C56 117.8(2) . . ?
C56 C51 C50 121.9(2) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(2) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.5(2) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.8(2) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.8(2) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C31 C57 H57A 109.5 . . ?
C31 C57 H57B 109.5 . . ?
C31 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C31 C59 H59A 109.5 . . ?
C31 C59 H59B 109.5 . . ?
C31 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C31 C58 H58A 109.5 . . ?
C31 C58 H58B 109.5 . . ?
C31 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C1 C2 -13.6(2) . . . . ?
Sb1 N1 C1 C10 169.04(13) . . . . ?
Sb1 N1 C30 C12 -169.76(12) . . . . ?
Sb1 N1 C30 C16 11.2(2) . . . . ?
Sb1 N2 C16 C15 172.84(13) . . . . ?
Sb1 N2 C16 C30 -1.03(18) . . . . ?
Sb1 N2 C17 C18 -34.7(2) . . . . ?
Sb1 N2 C17 C24 140.73(14) . . . . ?
Sb1 N3 C2 C1 9.36(17) . . . . ?
Sb1 N3 C2 C3 -168.63(13) . . . . ?
Sb1 N3 C37 C38 44.37(19) . . . . ?
Sb1 N3 C37 C44 -135.49(14) . . . . ?
N1 C1 C2 N3 1.3(2) . . . . ?
N1 C1 C2 C3 179.28(15) . . . . ?
N1 C1 C10 C9 178.08(16) . . . . ?
N1 C1 C10 C11 -3.4(3) . . . . ?
N2 C16 C30 N1 -6.0(2) . . . . ?
N2 C16 C30 C12 174.87(15) . . . . ?
N2 C17 C18 C19 -38.8(2) . . . . ?
N2 C17 C18 C23 141.10(18) . . . . ?
N2 C17 C24 C25 -60.0(2) . . . . ?
N2 C17 C24 C29 125.24(19) . . . . ?
N3 C2 C3 C4 -177.87(16) . . . . ?
N3 C37 C38 C39 33.0(2) . . . . ?
N3 C37 C38 C43 -148.35(17) . . . . ?
N3 C37 C44 C45 40.3(2) . . . . ?
N3 C37 C44 C49 -137.60(18) . . . . ?
C1 N1 C30 C12 -4.1(2) . . . . ?
C1 N1 C30 C16 176.81(15) . . . . ?
C1 C2 C3 C4 4.3(3) . . . . ?
C1 C10 C11 C12 3.5(2) . . . . ?
C1 C10 C11 C35 125.40(17) . . . . ?
C1 C10 C11 C36 -114.80(17) . . . . ?
C2 N3 C37 C38 -168.37(15) . . . . ?
C2 N3 C37 C44 11.8(2) . . . . ?
C2 C1 C10 C9 0.7(2) . . . . ?
C2 C1 C10 C11 179.21(15) . . . . ?
C2 C3 C4 C5 177.28(16) . . . . ?
C2 C3 C4 C9 -2.6(3) . . . . ?
C3 C4 C5 C6 -15.5(2) . . . . ?
C3 C4 C5 C7 -134.18(18) . . . . ?
C3 C4 C5 C8 105.5(2) . . . . ?
C3 C4 C9 C10 0.1(3) . . . . ?
C4 C9 C10 C1 0.8(3) . . . . ?
C4 C9 C10 C11 -177.71(16) . . . . ?
C5 C4 C9 C10 -179.77(16) . . . . ?
C9 C4 C5 C6 164.40(17) . . . . ?
C9 C4 C5 C7 45.7(2) . . . . ?
C9 C4 C5 C8 -74.6(2) . . . . ?
C9 C10 C11 C12 -178.07(15) . . . . ?
C9 C10 C11 C35 -56.1(2) . . . . ?
C9 C10 C11 C36 63.7(2) . . . . ?
C10 C1 C2 N3 178.76(15) . . . . ?
C10 C1 C2 C3 -3.2(2) . . . . ?
C10 C11 C12 C13 178.85(15) . . . . ?
C10 C11 C12 C30 -4.1(2) . . . . ?
C11 C12 C13 C14 175.94(16) . . . . ?
C11 C12 C30 N1 4.7(3) . . . . ?
C11 C12 C30 C16 -176.22(15) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C14 C31 -179.88(16) . . . . ?
C13 C12 C30 N1 -178.19(15) . . . . ?
C13 C12 C30 C16 0.9(2) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C13 C14 C31 C32 175.5(3) . . . . ?
C13 C14 C31 C33 55.0(3) . . . . ?
C13 C14 C31 C34 -59.9(3) . . . . ?
C13 C14 C31 C57 -112.4(3) . . . . ?
C13 C14 C31 C59 133.8(4) . . . . ?
C13 C14 C31 C58 9.2(5) . . . . ?
C14 C15 C16 N2 -175.76(16) . . . . ?
C14 C15 C16 C30 -2.2(3) . . . . ?
C15 C14 C31 C32 -4.2(3) . . . . ?
C15 C14 C31 C33 -124.7(2) . . . . ?
C15 C14 C31 C34 120.4(2) . . . . ?
C15 C14 C31 C57 67.9(3) . . . . ?
C15 C14 C31 C59 -45.9(4) . . . . ?
C15 C14 C31 C58 -170.5(5) . . . . ?
C15 C16 C30 N1 179.91(15) . . . . ?
C15 C16 C30 C12 0.8(2) . . . . ?
C16 N2 C17 C18 170.47(16) . . . . ?
C16 N2 C17 C24 -14.1(3) . . . . ?
C17 N2 C16 C15 -31.2(3) . . . . ?
C17 N2 C16 C30 154.96(17) . . . . ?
C17 C18 C19 C20 178.51(17) . . . . ?
C17 C18 C23 C22 -178.01(18) . . . . ?
C17 C24 C25 C26 -175.77(17) . . . . ?
C17 C24 C29 C28 177.30(17) . . . . ?
C18 C17 C24 C25 115.53(19) . . . . ?
C18 C17 C24 C29 -59.2(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C18 C23 C22 1.9(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
C23 C18 C19 C20 -1.4(3) . . . . ?
C24 C17 C18 C19 145.41(17) . . . . ?
C24 C17 C18 C23 -34.7(2) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C24 C29 C28 2.7(3) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C24 -2.3(3) . . . . ?
C29 C24 C25 C26 -1.0(3) . . . . ?
C30 N1 C1 C2 -179.13(15) . . . . ?
C30 N1 C1 C10 3.5(2) . . . . ?
C30 C12 C13 C14 -1.2(3) . . . . ?
C31 C14 C15 C16 -178.41(16) . . . . ?
C35 C11 C12 C13 57.0(2) . . . . ?
C35 C11 C12 C30 -126.01(17) . . . . ?
C36 C11 C12 C13 -62.9(2) . . . . ?
C36 C11 C12 C30 114.17(17) . . . . ?
C37 N3 C2 C1 -140.01(16) . . . . ?
C37 N3 C2 C3 42.0(2) . . . . ?
C37 C38 C39 C40 178.82(17) . . . . ?
C37 C38 C43 C42 -178.83(17) . . . . ?
C37 C44 C45 C46 -174.86(16) . . . . ?
C37 C44 C49 C48 175.52(17) . . . . ?
C38 C37 C44 C45 -139.53(17) . . . . ?
C38 C37 C44 C49 42.5(2) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C39 C38 C43 C42 -0.2(3) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C43 C38 C39 C40 0.2(3) . . . . ?
C44 C37 C38 C39 -147.09(17) . . . . ?
C44 C37 C38 C43 31.5(2) . . . . ?
C44 C45 C46 C47 -1.3(3) . . . . ?
C45 C44 C49 C48 -2.4(3) . . . . ?
C45 C46 C47 C48 -1.3(3) . . . . ?
C46 C47 C48 C49 2.0(3) . . . . ?
C47 C48 C49 C44 -0.1(3) . . . . ?
C49 C44 C45 C46 3.1(3) . . . . ?
C50 C51 C52 C53 -179.9(2) . . . . ?
C50 C51 C56 C55 -180.0(2) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
C52 C51 C56 C55 0.1(3) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C54 C55 C56 -0.7(3) . . . . ?
C54 C55 C56 C51 0.2(3) . . . . ?
C56 C51 C52 C53 0.1(3) . . . . ?

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

data_LLi
_database_code_depnum_ccdc_archive 'CCDC 2220794'
loop_
_audit_author_name
_audit_author_address
LLi
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H58 Li N3 O'
_chemical_formula_sum            'C53 H58 Li N3 O'
_chemical_formula_weight         759.96
_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'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 '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                   12.0383(5)
_cell_length_b                   13.7852(6)
_cell_length_c                   14.1852(6)
_cell_angle_alpha                87.949(2)
_cell_angle_beta                 69.745(2)
_cell_angle_gamma                81.798(2)
_cell_volume                     2185.64(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.7485.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29440
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.511
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                7587
_reflns_number_total             8351
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+2.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C17(H17), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.51215(12) 0.27984(10) 0.39347(10) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.42508(13) 0.37041(10) 0.72854(11) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.26229(11) 0.37258(9) 0.57902(9) 0.0224(3) Uani 1 1 d . . . . .
N4 N 0.57254(12) 0.26082(10) 0.56297(10) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.81471(17) 0.00107(14) 0.16237(15) 0.0278(4) Uani 1 1 d . . . . .
H1A H 0.791023 -0.047933 0.214654 0.042 Uiso 1 1 calc R U . . .
H1B H 0.863677 -0.032002 0.098448 0.042 Uiso 1 1 calc R U . . .
H1C H 0.743077 0.039309 0.155062 0.042 Uiso 1 1 calc R U . . .
C2 C 0.88729(16) 0.06976(13) 0.19205(13) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.80877(15) 0.12230(12) 0.29139(13) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.69849(15) 0.17614(12) 0.29937(13) 0.0186(3) Uani 1 1 d . . . . .
H4 H 0.675277 0.182412 0.241647 0.022 Uiso 1 1 calc R U . . .
C5 C 0.62160(14) 0.22084(11) 0.38878(12) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.32893(15) 0.37708(12) 0.80692(13) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.22738(15) 0.45408(12) 0.81151(12) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.24923(16) 0.54592(13) 0.77056(13) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.329232 0.558493 0.738693 0.027 Uiso 1 1 calc R U . . .
C9 C 0.15530(17) 0.61895(13) 0.77596(15) 0.0269(4) Uani 1 1 d . . . . .
H9 H 0.170903 0.680839 0.746639 0.032 Uiso 1 1 calc R U . . .
C10 C 0.03786(17) 0.60147(13) 0.82448(15) 0.0268(4) Uani 1 1 d . . . . .
H10 H -0.026619 0.651580 0.828440 0.032 Uiso 1 1 calc R U . . .
C11 C 0.92665(17) 0.14492(14) 0.10855(14) 0.0278(4) Uani 1 1 d . . . . .
H11A H 0.968622 0.110460 0.044057 0.042 Uiso 1 1 calc R U . . .
H11B H 0.980277 0.184275 0.123608 0.042 Uiso 1 1 calc R U . . .
H11C H 0.856149 0.187922 0.104764 0.042 Uiso 1 1 calc R U . . .
C12 C 1.00029(17) 0.00840(15) 0.19972(15) 0.0304(4) Uani 1 1 d . . . . .
H12A H 0.977762 -0.040712 0.252075 0.046 Uiso 1 1 calc R U . . .
H12B H 1.049017 0.051263 0.216880 0.046 Uiso 1 1 calc R U . . .
H12C H 1.046404 -0.024602 0.135126 0.046 Uiso 1 1 calc R U . . .
C13 C 0.84045(15) 0.11829(12) 0.37707(13) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.915291 0.082492 0.373704 0.024 Uiso 1 1 calc R U . . .
C14 C 0.76744(15) 0.16436(12) 0.46762(12) 0.0181(3) Uani 1 1 d . . . . .
C15 C 0.81255(15) 0.15723(12) 0.55635(13) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.72131(15) 0.21405(12) 0.64727(12) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.74862(15) 0.21816(12) 0.73458(13) 0.0206(4) Uani 1 1 d . . . . .
H17 H 0.821973 0.183050 0.735799 0.025 Uiso 1 1 calc R U . . .
C18 C 0.67377(15) 0.27118(12) 0.82025(13) 0.0205(3) Uani 1 1 d . . . . .
C19 C 0.70696(17) 0.27117(14) 0.91533(14) 0.0252(4) Uani 1 1 d . . . . .
C20 C 0.6275(2) 0.35020(18) 0.99110(17) 0.0440(6) Uani 1 1 d . . . . .
H20A H 0.544250 0.337771 1.012601 0.066 Uiso 1 1 calc R U . . .
H20B H 0.633994 0.414634 0.959731 0.066 Uiso 1 1 calc R U . . .
H20C H 0.653259 0.348926 1.049588 0.066 Uiso 1 1 calc R U . . .
C21 C 0.83808(19) 0.28772(16) 0.88850(15) 0.0340(5) Uani 1 1 d . . . . .
H21A H 0.856688 0.290845 0.950239 0.051 Uiso 1 1 calc R U . . .
H21B H 0.850312 0.349438 0.852381 0.051 Uiso 1 1 calc R U . . .
H21C H 0.890716 0.233405 0.845793 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6903(2) 0.17058(16) 0.96464(16) 0.0354(5) Uani 1 1 d . . . . .
H22A H 0.606928 0.159749 0.981353 0.053 Uiso 1 1 calc R U . . .
H22B H 0.710203 0.168807 1.026116 0.053 Uiso 1 1 calc R U . . .
H22C H 0.743002 0.119093 0.917884 0.053 Uiso 1 1 calc R U . . .
C23 C 0.56601(15) 0.31979(12) 0.81639(13) 0.0198(3) Uani 1 1 d . . . . .
H23 H 0.513531 0.357872 0.872915 0.024 Uiso 1 1 calc R U . . .
C24 C 0.53256(15) 0.31437(12) 0.73208(13) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.30886(15) 0.31458(13) 0.89879(13) 0.0204(3) Uani 1 1 d . . . . .
C26 C 0.28823(16) 0.35726(14) 0.99192(13) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.286501 0.425996 0.997252 0.029 Uiso 1 1 calc R U . . .
C27 C 0.27019(16) 0.29999(15) 1.07691(14) 0.0276(4) Uani 1 1 d . . . . .
H27 H 0.259249 0.329179 1.139720 0.033 Uiso 1 1 calc R U . . .
C28 C 0.26811(17) 0.20043(15) 1.07036(14) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.254343 0.161471 1.128847 0.036 Uiso 1 1 calc R U . . .
C29 C 0.28607(17) 0.15771(14) 0.97867(15) 0.0286(4) Uani 1 1 d . . . . .
H29 H 0.284082 0.089423 0.974178 0.034 Uiso 1 1 calc R U . . .
C30 C 0.30716(16) 0.21491(13) 0.89260(14) 0.0242(4) Uani 1 1 d . . . . .
H30 H 0.320390 0.185241 0.829511 0.029 Uiso 1 1 calc R U . . .
C31 C 0.10891(16) 0.43791(13) 0.86129(13) 0.0232(4) Uani 1 1 d . . . . .
H31 H 0.092832 0.376384 0.891358 0.028 Uiso 1 1 calc R U . . .
C32 C 0.01505(16) 0.51124(14) 0.86689(14) 0.0260(4) Uani 1 1 d . . . . .
H32 H -0.065084 0.499502 0.899906 0.031 Uiso 1 1 calc R U . . .
C33 C 0.21405(17) 0.46966(13) 0.56040(15) 0.0264(4) Uani 1 1 d . . . . .
H33A H 0.153709 0.499178 0.623188 0.032 Uiso 1 1 calc R U . . .
H33B H 0.174635 0.467205 0.509939 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3147(2) 0.53064(15) 0.52212(16) 0.0338(5) Uani 1 1 d . . . . .
H34A H 0.351042 0.535064 0.573617 0.051 Uiso 1 1 calc R U . . .
H34B H 0.283410 0.596568 0.506766 0.051 Uiso 1 1 calc R U . . .
H34C H 0.375177 0.499935 0.461086 0.051 Uiso 1 1 calc R U . . .
C35 C 0.17162(17) 0.31039(14) 0.61781(14) 0.0276(4) Uani 1 1 d . . . . .
H35A H 0.122170 0.313139 0.574430 0.033 Uiso 1 1 calc R U . . .
H35B H 0.118893 0.332515 0.686360 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2315(2) 0.20701(16) 0.62042(18) 0.0406(5) Uani 1 1 d . . . . .
H36A H 0.281330 0.184891 0.552026 0.061 Uiso 1 1 calc R U . . .
H36B H 0.170390 0.163746 0.648604 0.061 Uiso 1 1 calc R U . . .
H36C H 0.281534 0.205190 0.662337 0.061 Uiso 1 1 calc R U . . .
C37 C 0.65385(14) 0.21616(11) 0.47660(12) 0.0166(3) Uani 1 1 d . . . . .
C38 C 0.61027(14) 0.26208(11) 0.64408(12) 0.0166(3) Uani 1 1 d . . . . .
C39 C 0.44325(14) 0.24880(12) 0.35191(12) 0.0172(3) Uani 1 1 d . . . . .
C40 C 0.45396(14) 0.14692(12) 0.31378(13) 0.0188(3) Uani 1 1 d . . . . .
C41 C 0.44531(16) 0.13294(13) 0.21994(13) 0.0223(4) Uani 1 1 d . . . . .
H41 H 0.433753 0.188060 0.180529 0.027 Uiso 1 1 calc R U . . .
C42 C 0.45344(16) 0.03902(13) 0.18356(14) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.449177 0.030150 0.118851 0.031 Uiso 1 1 calc R U . . .
C43 C 0.46774(16) -0.04168(13) 0.24125(15) 0.0263(4) Uani 1 1 d . . . . .
H43 H 0.471032 -0.105818 0.217154 0.032 Uiso 1 1 calc R U . . .
C44 C 0.47730(16) -0.02830(13) 0.33497(15) 0.0259(4) Uani 1 1 d . . . . .
H44 H 0.488234 -0.083622 0.374335 0.031 Uiso 1 1 calc R U . . .
C45 C 0.47097(15) 0.06483(13) 0.37095(13) 0.0218(4) Uani 1 1 d . . . . .
H45 H 0.478175 0.073270 0.434658 0.026 Uiso 1 1 calc R U . . .
C46 C 0.34381(15) 0.31989(12) 0.33888(12) 0.0181(3) Uani 1 1 d . . . . .
C47 C 0.23066(15) 0.29236(12) 0.35757(12) 0.0200(3) Uani 1 1 d . . . . .
H47 H 0.216716 0.227571 0.378382 0.024 Uiso 1 1 calc R U . . .
C48 C 0.13866(15) 0.35925(13) 0.34586(13) 0.0221(4) Uani 1 1 d . . . . .
H48 H 0.061727 0.340371 0.359918 0.027 Uiso 1 1 calc R U . . .
C49 C 0.15865(16) 0.45360(13) 0.31370(14) 0.0243(4) Uani 1 1 d . . . . .
H49 H 0.095514 0.499265 0.305929 0.029 Uiso 1 1 calc R U . . .
C50 C 0.27129(16) 0.48094(13) 0.29293(14) 0.0244(4) Uani 1 1 d . . . . .
H50 H 0.285483 0.545210 0.270236 0.029 Uiso 1 1 calc R U . . .
C51 C 0.36336(16) 0.41436(12) 0.30530(13) 0.0215(4) Uani 1 1 d . . . . .
H51 H 0.440280 0.433433 0.290730 0.026 Uiso 1 1 calc R U . . .
C52 C 0.93108(16) 0.20107(14) 0.52623(14) 0.0251(4) Uani 1 1 d . . . . .
H52A H 0.988933 0.167183 0.465806 0.038 Uiso 1 1 calc R U . . .
H52B H 0.963098 0.192813 0.581259 0.038 Uiso 1 1 calc R U . . .
H52C H 0.916353 0.271006 0.512516 0.038 Uiso 1 1 calc R U . . .
C53 C 0.83633(16) 0.04842(13) 0.58321(13) 0.0231(4) Uani 1 1 d . . . . .
H53A H 0.761612 0.019910 0.603125 0.035 Uiso 1 1 calc R U . . .
H53B H 0.867198 0.043809 0.638947 0.035 Uiso 1 1 calc R U . . .
H53C H 0.895271 0.012558 0.524569 0.035 Uiso 1 1 calc R U . . .
Li1 Li 0.4307(3) 0.3453(2) 0.5628(3) 0.0271(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.428(2) . ?
N1 C39 1.295(2) . ?
N1 Li1 2.412(4) . ?
N2 C6 1.292(2) . ?
N2 C24 1.425(2) . ?
N2 Li1 2.365(4) . ?
O3 C33 1.434(2) . ?
O3 C35 1.431(2) . ?
O3 Li1 1.941(3) . ?
N4 C37 1.375(2) . ?
N4 C38 1.377(2) . ?
N4 Li1 1.926(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.535(3) . ?
C2 C3 1.536(2) . ?
C2 C11 1.538(2) . ?
C2 C12 1.531(2) . ?
C3 C4 1.395(2) . ?
C3 C13 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C37 1.424(2) . ?
C6 C7 1.485(2) . ?
C6 C25 1.503(2) . ?
C7 C8 1.395(2) . ?
C7 C31 1.402(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C32 1.383(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.394(2) . ?
C14 C15 1.529(2) . ?
C14 C37 1.415(2) . ?
C15 C16 1.526(2) . ?
C15 C52 1.546(2) . ?
C15 C53 1.546(2) . ?
C16 C17 1.392(2) . ?
C16 C38 1.419(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.533(2) . ?
C18 C23 1.390(2) . ?
C19 C20 1.527(3) . ?
C19 C21 1.539(3) . ?
C19 C22 1.538(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C38 1.420(2) . ?
C25 C26 1.393(3) . ?
C25 C30 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.508(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 C40 1.495(2) . ?
C39 C46 1.494(2) . ?
C40 C41 1.393(2) . ?
C40 C45 1.401(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(2) . ?
C46 C51 1.394(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(2) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C5 N1 Li1 104.39(12) . . ?
C39 N1 C5 119.90(14) . . ?
C39 N1 Li1 120.40(13) . . ?
C6 N2 C24 120.00(14) . . ?
C6 N2 Li1 124.22(14) . . ?
C24 N2 Li1 104.13(12) . . ?
C33 O3 Li1 118.97(14) . . ?
C35 O3 C33 112.12(14) . . ?
C35 O3 Li1 128.60(14) . . ?
C37 N4 C38 116.41(14) . . ?
C37 N4 Li1 121.95(15) . . ?
C38 N4 Li1 119.86(15) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 108.88(15) . . ?
C1 C2 C11 109.19(15) . . ?
C3 C2 C11 110.23(14) . . ?
C12 C2 C1 108.20(15) . . ?
C12 C2 C3 112.55(14) . . ?
C12 C2 C11 107.72(15) . . ?
C4 C3 C2 119.96(15) . . ?
C13 C3 C2 123.39(15) . . ?
C13 C3 C4 116.64(15) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.21(15) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 N1 120.99(14) . . ?
C4 C5 C37 121.04(15) . . ?
C37 C5 N1 117.76(14) . . ?
N2 C6 C7 119.31(15) . . ?
N2 C6 C25 126.05(15) . . ?
C7 C6 C25 114.62(14) . . ?
C8 C7 C6 120.01(15) . . ?
C8 C7 C31 118.93(15) . . ?
C31 C7 C6 120.97(15) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.58(17) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.89(17) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C32 C10 C9 120.09(16) . . ?
C32 C10 H10 120.0 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13 118.5 . . ?
C3 C13 C14 123.03(15) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.63(14) . . ?
C13 C14 C37 120.27(15) . . ?
C37 C14 C15 121.10(15) . . ?
C14 C15 C52 109.13(13) . . ?
C14 C15 C53 109.52(14) . . ?
C16 C15 C14 110.59(13) . . ?
C16 C15 C52 108.92(14) . . ?
C16 C15 C53 110.00(13) . . ?
C53 C15 C52 108.66(14) . . ?
C17 C16 C15 118.75(14) . . ?
C17 C16 C38 119.96(16) . . ?
C38 C16 C15 121.29(15) . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C18 123.29(15) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 121.10(15) . . ?
C23 C18 C17 116.67(15) . . ?
C23 C18 C19 122.16(16) . . ?
C18 C19 C21 110.48(15) . . ?
C18 C19 C22 107.78(15) . . ?
C20 C19 C18 112.18(15) . . ?
C20 C19 C21 108.58(17) . . ?
C20 C19 C22 108.39(18) . . ?
C22 C19 C21 109.38(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23 119.0 . . ?
C18 C23 C24 122.05(16) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 N2 120.29(15) . . ?
C23 C24 C38 121.07(15) . . ?
C38 C24 N2 118.28(14) . . ?
C26 C25 C6 120.07(16) . . ?
C30 C25 C6 120.67(16) . . ?
C30 C25 C26 119.23(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.38(17) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.11(18) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.93(17) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.00(18) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.31(17) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C7 C31 H31 119.8 . . ?
C32 C31 C7 120.35(16) . . ?
C32 C31 H31 119.8 . . ?
C10 C32 C31 120.14(17) . . ?
C10 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O3 C33 H33A 110.0 . . ?
O3 C33 H33B 110.0 . . ?
O3 C33 C34 108.63(15) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 110.0 . . ?
O3 C35 H35B 110.0 . . ?
O3 C35 C36 108.49(16) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C5 117.91(14) . . ?
N4 C37 C14 125.34(15) . . ?
C14 C37 C5 116.75(15) . . ?
N4 C38 C16 124.98(15) . . ?
N4 C38 C24 118.15(14) . . ?
C16 C38 C24 116.87(15) . . ?
N1 C39 C40 125.99(14) . . ?
N1 C39 C46 118.37(15) . . ?
C46 C39 C40 115.63(14) . . ?
C41 C40 C39 119.49(14) . . ?
C41 C40 C45 119.02(16) . . ?
C45 C40 C39 121.49(16) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.49(16) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.21(17) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.61(17) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.44(16) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.21(17) . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C39 120.86(14) . . ?
C51 C46 C39 120.27(15) . . ?
C51 C46 C47 118.85(15) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.36(15) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.30(16) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.74(15) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.10(16) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.62(16) . . ?
C50 C51 H51 119.7 . . ?
C15 C52 H52A 109.5 . . ?
C15 C52 H52B 109.5 . . ?
C15 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C53 H53A 109.5 . . ?
C15 C53 H53B 109.5 . . ?
C15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 Li1 N1 156.22(15) . . ?
O3 Li1 N1 100.38(14) . . ?
O3 Li1 N2 101.52(15) . . ?
N4 Li1 N1 77.34(12) . . ?
N4 Li1 N2 78.92(12) . . ?
N4 Li1 O3 153.55(18) . . ?

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 C5 C37 N4 6.1(2) . . . . ?
N1 C5 C37 C14 -174.61(14) . . . . ?
N1 C39 C40 C41 -134.42(18) . . . . ?
N1 C39 C40 C45 46.5(2) . . . . ?
N1 C39 C46 C47 -138.66(17) . . . . ?
N1 C39 C46 C51 43.0(2) . . . . ?
N2 C6 C7 C8 -36.2(2) . . . . ?
N2 C6 C7 C31 147.22(17) . . . . ?
N2 C6 C25 C26 117.5(2) . . . . ?
N2 C6 C25 C30 -64.4(2) . . . . ?
N2 C24 C38 N4 -6.0(2) . . . . ?
N2 C24 C38 C16 174.63(14) . . . . ?
C1 C2 C3 C4 -55.8(2) . . . . ?
C1 C2 C3 C13 123.06(18) . . . . ?
C2 C3 C4 C5 176.69(15) . . . . ?
C2 C3 C13 C14 -178.50(16) . . . . ?
C3 C4 C5 N1 176.63(15) . . . . ?
C3 C4 C5 C37 2.0(2) . . . . ?
C3 C13 C14 C15 -178.51(15) . . . . ?
C3 C13 C14 C37 1.7(3) . . . . ?
C4 C3 C13 C14 0.4(2) . . . . ?
C4 C5 C37 N4 -179.02(14) . . . . ?
C4 C5 C37 C14 0.2(2) . . . . ?
C5 N1 C39 C40 12.2(2) . . . . ?
C5 N1 C39 C46 -167.17(14) . . . . ?
C6 N2 C24 C23 -42.1(2) . . . . ?
C6 N2 C24 C38 144.79(16) . . . . ?
C6 C7 C8 C9 -178.83(16) . . . . ?
C6 C7 C31 C32 178.58(16) . . . . ?
C6 C25 C26 C27 -179.70(16) . . . . ?
C6 C25 C30 C29 -178.72(16) . . . . ?
C7 C6 C25 C26 -60.9(2) . . . . ?
C7 C6 C25 C30 117.27(18) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C7 C31 C32 C10 -0.9(3) . . . . ?
C8 C7 C31 C32 2.0(3) . . . . ?
C8 C9 C10 C32 -0.2(3) . . . . ?
C9 C10 C32 C31 0.0(3) . . . . ?
C11 C2 C3 C4 63.9(2) . . . . ?
C11 C2 C3 C13 -117.19(18) . . . . ?
C12 C2 C3 C4 -175.77(16) . . . . ?
C12 C2 C3 C13 3.1(2) . . . . ?
C13 C3 C4 C5 -2.2(2) . . . . ?
C13 C14 C15 C16 178.75(14) . . . . ?
C13 C14 C15 C52 59.0(2) . . . . ?
C13 C14 C15 C53 -59.87(19) . . . . ?
C13 C14 C37 N4 177.18(15) . . . . ?
C13 C14 C37 C5 -2.0(2) . . . . ?
C14 C15 C16 C17 -178.19(14) . . . . ?
C14 C15 C16 C38 1.9(2) . . . . ?
C15 C14 C37 N4 -2.6(2) . . . . ?
C15 C14 C37 C5 178.25(14) . . . . ?
C15 C16 C17 C18 177.37(15) . . . . ?
C15 C16 C38 N4 1.7(2) . . . . ?
C15 C16 C38 C24 -178.93(14) . . . . ?
C16 C17 C18 C19 178.53(16) . . . . ?
C16 C17 C18 C23 1.4(3) . . . . ?
C17 C16 C38 N4 -178.22(15) . . . . ?
C17 C16 C38 C24 1.1(2) . . . . ?
C17 C18 C19 C20 167.64(18) . . . . ?
C17 C18 C19 C21 46.3(2) . . . . ?
C17 C18 C19 C22 -73.1(2) . . . . ?
C17 C18 C23 C24 1.4(2) . . . . ?
C18 C23 C24 N2 -175.85(15) . . . . ?
C18 C23 C24 C38 -2.9(2) . . . . ?
C19 C18 C23 C24 -175.69(16) . . . . ?
C23 C18 C19 C20 -15.4(3) . . . . ?
C23 C18 C19 C21 -136.71(18) . . . . ?
C23 C18 C19 C22 103.84(19) . . . . ?
C23 C24 C38 N4 -179.04(14) . . . . ?
C23 C24 C38 C16 1.5(2) . . . . ?
C24 N2 C6 C7 164.79(15) . . . . ?
C24 N2 C6 C25 -13.5(3) . . . . ?
C25 C6 C7 C8 142.30(17) . . . . ?
C25 C6 C7 C31 -34.3(2) . . . . ?
C25 C26 C27 C28 -2.4(3) . . . . ?
C26 C25 C30 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 1.1(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C25 -0.7(3) . . . . ?
C30 C25 C26 C27 2.2(3) . . . . ?
C31 C7 C8 C9 -2.2(3) . . . . ?
C33 O3 C35 C36 171.62(16) . . . . ?
C35 O3 C33 C34 178.72(15) . . . . ?
C37 N4 C38 C16 -5.6(2) . . . . ?
C37 N4 C38 C24 174.99(14) . . . . ?
C37 C14 C15 C16 -1.5(2) . . . . ?
C37 C14 C15 C52 -121.30(16) . . . . ?
C37 C14 C15 C53 119.88(16) . . . . ?
C38 N4 C37 C5 -174.72(14) . . . . ?
C38 N4 C37 C14 6.1(2) . . . . ?
C38 C16 C17 C18 -2.7(3) . . . . ?
C39 N1 C5 C4 45.9(2) . . . . ?
C39 N1 C5 C37 -139.23(15) . . . . ?
C39 C40 C41 C42 -179.16(16) . . . . ?
C39 C40 C45 C44 178.23(16) . . . . ?
C39 C46 C47 C48 179.57(15) . . . . ?
C39 C46 C51 C50 179.97(16) . . . . ?
C40 C39 C46 C47 41.9(2) . . . . ?
C40 C39 C46 C51 -136.43(16) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C41 C40 C45 C44 -0.9(3) . . . . ?
C41 C42 C43 C44 -1.8(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C40 0.5(3) . . . . ?
C45 C40 C41 C42 0.0(3) . . . . ?
C46 C39 C40 C41 44.9(2) . . . . ?
C46 C39 C40 C45 -134.19(16) . . . . ?
C46 C47 C48 C49 1.2(3) . . . . ?
C47 C46 C51 C50 1.6(3) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C51 -0.7(3) . . . . ?
C49 C50 C51 C46 -0.2(3) . . . . ?
C51 C46 C47 C48 -2.0(2) . . . . ?
C52 C15 C16 C17 -58.27(19) . . . . ?
C52 C15 C16 C38 121.81(16) . . . . ?
C53 C15 C16 C17 60.7(2) . . . . ?
C53 C15 C16 C38 -119.21(16) . . . . ?
Li1 N1 C5 C4 -175.46(15) . . . . ?
Li1 N1 C5 C37 -0.62(17) . . . . ?
Li1 N1 C39 C40 -119.88(17) . . . . ?
Li1 N1 C39 C46 60.78(19) . . . . ?
Li1 N2 C6 C7 -58.0(2) . . . . ?
Li1 N2 C6 C25 123.66(18) . . . . ?
Li1 N2 C24 C23 173.35(15) . . . . ?
Li1 N2 C24 C38 0.21(18) . . . . ?
Li1 O3 C33 C34 4.6(2) . . . . ?
Li1 O3 C35 C36 -14.9(3) . . . . ?
Li1 N4 C37 C5 -10.0(2) . . . . ?
Li1 N4 C37 C14 170.84(16) . . . . ?
Li1 N4 C38 C16 -170.72(16) . . . . ?
Li1 N4 C38 C24 9.9(2) . . . . ?

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

data_LH
_database_code_depnum_ccdc_archive 'CCDC 2220792'
loop_
_audit_author_name
_audit_author_address
LH
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H49 N3'
_chemical_formula_sum            'C49 H49 N3'
_chemical_formula_weight         679.91
_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 0.0181 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6632(6)
_cell_length_b                   18.3235(8)
_cell_length_c                   15.7420(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.596(2)
_cell_angle_gamma                90
_cell_volume                     3813.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39746
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.376
_diffrn_reflns_theta_min         3.773
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                6017
_reflns_number_total             6734
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.8108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C01G \\sim C1 \\sim C01F \\sim C2 \\sim C01E \\sim C016: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: C01E(0.75) H01l(0.75) H01m(0.75) H01n(0.75) C01F(0.75) H01o(0.75)
 H01p(0.75) H01q(0.75) C01G(0.75) H01r(0.75) H01s(0.75) H01t(0.75) C1(0.25)
 H1a(0.25) H1b(0.25) H1c(0.25) C2(0.25) H2a(0.25) H2b(0.25) H2c(0.25) C4(0.25)
 H4a(0.25) H4b(0.25) H4c(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 N001(H001), C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00M(H00M),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C017(H017), C018(H018), C01A(H01d),
 C01B(H01e)
4.b Idealised Me refined as rotating group:
 C00O(H00b,H00d,H00f), C00Q(H00g,H00i,H00j), C019(H01a,H01b,H01c), C01C(H01f,
 H01g,H01h), C01D(H01i,H01j,H01k), C01E(H01l,H01m,H01n), C01F(H01o,H01p,H01q),
 C01G(H01r,H01s,H01t), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_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
N001 N 0.58166(8) 0.73631(6) 0.36634(7) 0.0156(2) Uani 1 1 d . . . . .
H001 H 0.632861 0.706001 0.383103 0.019 Uiso 1 1 calc R U . . .
N002 N 0.62431(8) 0.64880(6) 0.23826(7) 0.0157(2) Uani 1 1 d . . . . .
N003 N 0.57248(8) 0.64864(6) 0.49955(7) 0.0175(2) Uani 1 1 d . . . . .
C004 C 0.55123(9) 0.75936(7) 0.27968(8) 0.0145(3) Uani 1 1 d . . . . .
C005 C 0.53043(9) 0.76159(7) 0.42633(8) 0.0152(3) Uani 1 1 d . . . . .
C006 C 0.56925(9) 0.71457(7) 0.21324(9) 0.0154(3) Uani 1 1 d . . . . .
C007 C 0.50042(9) 0.82587(7) 0.25856(8) 0.0145(3) Uani 1 1 d . . . . .
C008 C 0.52963(9) 0.71857(7) 0.49981(9) 0.0163(3) Uani 1 1 d . . . . .
C009 C 0.61941(9) 0.61306(7) 0.56789(9) 0.0156(3) Uani 1 1 d . . . . .
C00A C 0.46791(9) 0.84542(7) 0.17022(9) 0.0161(3) Uani 1 1 d . . . . .
H00A H 0.431510 0.889721 0.155333 0.019 Uiso 1 1 calc R U . . .
C00B C 0.65023(9) 0.53692(7) 0.55317(9) 0.0161(3) Uani 1 1 d . . . . .
C00C C 0.47770(10) 0.74345(7) 0.55985(9) 0.0172(3) Uani 1 1 d . . . . .
H00C H 0.477685 0.714693 0.610057 0.021 Uiso 1 1 calc R U . . .
C00D C 0.64793(9) 0.64354(7) 0.65926(9) 0.0164(3) Uani 1 1 d . . . . .
C00E C 0.53882(10) 0.73690(7) 0.12632(9) 0.0169(3) Uani 1 1 d . . . . .
H00E H 0.553709 0.706978 0.081912 0.020 Uiso 1 1 calc R U . . .
C00F C 0.49157(9) 0.87537(7) 0.33504(8) 0.0151(3) Uani 1 1 d . . . . .
C00G C 0.47973(9) 0.82842(7) 0.41233(8) 0.0152(3) Uani 1 1 d . . . . .
C00H C 0.61444(10) 0.61129(7) 0.72699(9) 0.0195(3) Uani 1 1 d . . . . .
H00H H 0.573924 0.568512 0.715880 0.023 Uiso 1 1 calc R U . . .
C00I C 0.64318(10) 0.51956(7) 0.23604(9) 0.0165(3) Uani 1 1 d . . . . .
C00J C 0.47233(10) 0.58030(7) 0.16625(9) 0.0172(3) Uani 1 1 d . . . . .
C00K C 0.42579(9) 0.80963(7) 0.54776(9) 0.0167(3) Uani 1 1 d . . . . .
C00L C 0.58213(10) 0.58726(7) 0.21354(8) 0.0153(3) Uani 1 1 d . . . . .
C00M C 0.42802(10) 0.85102(7) 0.47349(9) 0.0171(3) Uani 1 1 d . . . . .
H00M H 0.392925 0.896245 0.464470 0.020 Uiso 1 1 calc R U . . .
C00N C 0.48684(9) 0.80231(7) 0.10270(8) 0.0169(3) Uani 1 1 d . . . . .
C00O C 0.40604(10) 0.93103(7) 0.30727(9) 0.0187(3) Uani 1 1 d . . . . .
H00B H 0.417471 0.960810 0.258954 0.028 Uiso 1 1 calc R U . . .
H00D H 0.404524 0.962598 0.357177 0.028 Uiso 1 1 calc R U . . .
H00F H 0.341320 0.905358 0.287878 0.028 Uiso 1 1 calc R U . . .
C00P C 0.44100(11) 0.56670(8) 0.07649(9) 0.0223(3) Uani 1 1 d . . . . .
H00P H 0.489864 0.559475 0.043739 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.59208(10) 0.91738(7) 0.36668(9) 0.0187(3) Uani 1 1 d . . . . .
H00G H 0.647891 0.882564 0.384913 0.028 Uiso 1 1 calc R U . . .
H00I H 0.588878 0.948548 0.416491 0.028 Uiso 1 1 calc R U . . .
H00J H 0.603305 0.947689 0.318716 0.028 Uiso 1 1 calc R U . . .
C00R C 0.73904(10) 0.52262(7) 0.29473(9) 0.0202(3) Uani 1 1 d . . . . .
H00R H 0.764659 0.567969 0.320152 0.024 Uiso 1 1 calc R U . . .
C00S C 0.60756(10) 0.45222(7) 0.19957(9) 0.0193(3) Uani 1 1 d . . . . .
H00S H 0.542399 0.449037 0.160162 0.023 Uiso 1 1 calc R U . . .
C00T C 0.66645(11) 0.38984(7) 0.22035(10) 0.0224(3) Uani 1 1 d . . . . .
H00T H 0.641836 0.344474 0.194333 0.027 Uiso 1 1 calc R U . . .
C00U C 0.40020(10) 0.58961(7) 0.21389(9) 0.0205(3) Uani 1 1 d . . . . .
H00U H 0.420841 0.598487 0.275276 0.025 Uiso 1 1 calc R U . . .
C00V C 0.37399(10) 0.83778(7) 0.61730(9) 0.0196(3) Uani 1 1 d . . . . .
C00W C 0.70868(10) 0.70582(7) 0.67723(9) 0.0204(3) Uani 1 1 d . . . . .
H00W H 0.731900 0.728394 0.631600 0.025 Uiso 1 1 calc R U . . .
C00X C 0.71903(10) 0.49817(7) 0.61790(9) 0.0209(3) Uani 1 1 d . . . . .
H00X H 0.745829 0.519874 0.673726 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.79654(11) 0.46012(8) 0.31587(10) 0.0229(3) Uani 1 1 d . . . . .
H00Y H 0.861172 0.462786 0.356193 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.76086(11) 0.39346(8) 0.27881(10) 0.0229(3) Uani 1 1 d . . . . .
H00Z H 0.800872 0.350688 0.293422 0.027 Uiso 1 1 calc R U . . .
C010 C 0.61163(10) 0.50334(7) 0.47172(9) 0.0189(3) Uani 1 1 d . . . . .
H010 H 0.564655 0.528864 0.426771 0.023 Uiso 1 1 calc R U . . .
C011 C 0.70029(11) 0.70317(8) 0.82774(10) 0.0251(3) Uani 1 1 d . . . . .
H011 H 0.717584 0.723743 0.884983 0.030 Uiso 1 1 calc R U . . .
C012 C 0.64096(10) 0.43369(8) 0.45594(9) 0.0215(3) Uani 1 1 d . . . . .
H012 H 0.613970 0.411608 0.400366 0.026 Uiso 1 1 calc R U . . .
C013 C 0.73524(11) 0.73484(8) 0.76117(10) 0.0238(3) Uani 1 1 d . . . . .
H013 H 0.777613 0.776645 0.773080 0.029 Uiso 1 1 calc R U . . .
C014 C 0.64001(11) 0.64140(8) 0.81073(9) 0.0242(3) Uani 1 1 d . . . . .
H014 H 0.616104 0.619570 0.856418 0.029 Uiso 1 1 calc R U . . .
C015 C 0.70976(11) 0.39564(8) 0.52087(10) 0.0241(3) Uani 1 1 d . . . . .
H015 H 0.729822 0.347638 0.509874 0.029 Uiso 1 1 calc R U . . .
C016 C 0.44824(10) 0.82366(7) 0.00558(9) 0.0197(3) Uani 1 1 d . U . . .
C017 C 0.29799(11) 0.58593(8) 0.17164(10) 0.0262(3) Uani 1 1 d . . . . .
H017 H 0.248914 0.591971 0.204421 0.031 Uiso 1 1 calc R U . . .
C018 C 0.74885(11) 0.42810(8) 0.60163(10) 0.0256(3) Uani 1 1 d . . . . .
H018 H 0.796240 0.402433 0.646129 0.031 Uiso 1 1 calc R U . . .
C019 C 0.28687(12) 0.88995(9) 0.57801(10) 0.0280(3) Uani 1 1 d . . . . .
H01A H 0.313324 0.933108 0.554506 0.042 Uiso 1 1 calc R U . . .
H01B H 0.253832 0.904912 0.623717 0.042 Uiso 1 1 calc R U . . .
H01C H 0.237669 0.865225 0.530647 0.042 Uiso 1 1 calc R U . . .
C01A C 0.33880(12) 0.56365(9) 0.03461(10) 0.0287(3) Uani 1 1 d . . . . .
H01D H 0.317818 0.554780 -0.026761 0.034 Uiso 1 1 calc R U . . .
C01B C 0.26718(11) 0.57356(9) 0.08235(10) 0.0301(3) Uani 1 1 d . . . . .
H01E H 0.197160 0.571829 0.053676 0.036 Uiso 1 1 calc R U . . .
C01C C 0.45346(12) 0.87843(9) 0.68769(10) 0.0331(4) Uani 1 1 d . . . . .
H01F H 0.508421 0.844904 0.714590 0.050 Uiso 1 1 calc R U . . .
H01G H 0.422028 0.897079 0.732854 0.050 Uiso 1 1 calc R U . . .
H01H H 0.480679 0.919278 0.660592 0.050 Uiso 1 1 calc R U . . .
C01D C 0.33150(15) 0.77528(9) 0.66119(13) 0.0390(4) Uani 1 1 d . . . . .
H01I H 0.282699 0.747502 0.616611 0.059 Uiso 1 1 calc R U . . .
H01J H 0.297719 0.795124 0.704175 0.059 Uiso 1 1 calc R U . . .
H01K H 0.386792 0.743076 0.690992 0.059 Uiso 1 1 calc R U . . .
C01E C 0.33408(18) 0.81001(17) -0.02275(17) 0.0319(6) Uani 0.75 1 d . U P A 1
H01L H 0.299852 0.842681 0.009797 0.048 Uiso 0.75 1 calc R U P A 1
H01M H 0.320047 0.759197 -0.010367 0.048 Uiso 0.75 1 calc R U P A 1
H01N H 0.309267 0.819406 -0.085808 0.048 Uiso 0.75 1 calc R U P A 1
C01F C 0.4715(2) 0.90235(12) -0.01062(14) 0.0295(5) Uani 0.75 1 d . U P A 1
H01O H 0.444982 0.913818 -0.073001 0.044 Uiso 0.75 1 calc R U P A 1
H01P H 0.544829 0.909907 0.006116 0.044 Uiso 0.75 1 calc R U P A 1
H01Q H 0.439618 0.934337 0.024538 0.044 Uiso 0.75 1 calc R U P A 1
C01G C 0.49696(19) 0.77625(14) -0.05510(14) 0.0341(5) Uani 0.75 1 d . U P A 1
H01R H 0.477397 0.725099 -0.051555 0.051 Uiso 0.75 1 calc R U P A 1
H01S H 0.570760 0.780518 -0.036056 0.051 Uiso 0.75 1 calc R U P A 1
H01T H 0.473345 0.793319 -0.115827 0.051 Uiso 0.75 1 calc R U P A 1
C1 C 0.5344(6) 0.8198(5) -0.0360(5) 0.0377(14) Uani 0.25 1 d . U P A 2
H1A H 0.559845 0.769620 -0.032907 0.057 Uiso 0.25 1 calc R U P A 2
H1B H 0.588520 0.852399 -0.004942 0.057 Uiso 0.25 1 calc R U P A 2
H1C H 0.511642 0.834856 -0.097575 0.057 Uiso 0.25 1 calc R U P A 2
C2 C 0.4125(6) 0.9081(3) -0.0018(4) 0.0273(13) Uani 0.25 1 d . U P A 2
H2A H 0.398985 0.923979 -0.063138 0.041 Uiso 0.25 1 calc R U P A 2
H2B H 0.466055 0.938460 0.034459 0.041 Uiso 0.25 1 calc R U P A 2
H2C H 0.350815 0.913030 0.018713 0.041 Uiso 0.25 1 calc R U P A 2
C4 C 0.3594(7) 0.7784(5) -0.0364(5) 0.0367(17) Uani 0.25 1 d . U P A 2
H4A H 0.306789 0.784416 -0.004678 0.055 Uiso 0.25 1 calc R U P A 2
H4B H 0.379612 0.726987 -0.034847 0.055 Uiso 0.25 1 calc R U P A 2
H4C H 0.333121 0.793817 -0.097539 0.055 Uiso 0.25 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
N001 H001 0.8800 . ?
N001 C004 1.3880(17) . ?
N001 C005 1.3890(16) . ?
N002 C006 1.4227(16) . ?
N002 C00L 1.2814(17) . ?
N003 C008 1.4093(16) . ?
N003 C009 1.2829(17) . ?
C004 C006 1.3994(18) . ?
C004 C007 1.4005(18) . ?
C005 C008 1.4022(18) . ?
C005 C00G 1.3968(18) . ?
C006 C00E 1.3877(19) . ?
C007 C00A 1.3958(18) . ?
C007 C00F 1.5363(18) . ?
C008 C00C 1.3937(19) . ?
C009 C00B 1.4923(18) . ?
C009 C00D 1.5000(18) . ?
C00A H00A 0.9500 . ?
C00A C00N 1.3998(19) . ?
C00B C00X 1.3940(18) . ?
C00B C010 1.3999(19) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.3934(18) . ?
C00D C00H 1.3932(19) . ?
C00D C00W 1.3976(19) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.3948(19) . ?
C00F C00G 1.5316(18) . ?
C00F C00O 1.5296(17) . ?
C00F C00Q 1.5433(17) . ?
C00G C00M 1.3929(19) . ?
C00H H00H 0.9500 . ?
C00H C014 1.390(2) . ?
C00I C00L 1.4870(18) . ?
C00I C00R 1.4009(19) . ?
C00I C00S 1.3956(19) . ?
C00J C00L 1.5028(18) . ?
C00J C00P 1.392(2) . ?
C00J C00U 1.3910(19) . ?
C00K C00M 1.4004(19) . ?
C00K C00V 1.5348(18) . ?
C00M H00M 0.9500 . ?
C00N C016 1.5370(18) . ?
C00O H00B 0.9800 . ?
C00O H00D 0.9800 . ?
C00O H00F 0.9800 . ?
C00P H00P 0.9500 . ?
C00P C01A 1.387(2) . ?
C00Q H00G 0.9800 . ?
C00Q H00I 0.9800 . ?
C00Q H00J 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.3812(19) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.3886(19) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.385(2) . ?
C00U H00U 0.9500 . ?
C00U C017 1.3889(19) . ?
C00V C019 1.5303(19) . ?
C00V C01C 1.535(2) . ?
C00V C01D 1.526(2) . ?
C00W H00W 0.9500 . ?
C00W C013 1.385(2) . ?
C00X H00X 0.9500 . ?
C00X C018 1.390(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.388(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C012 1.3788(19) . ?
C011 H011 0.9500 . ?
C011 C013 1.384(2) . ?
C011 C014 1.386(2) . ?
C012 H012 0.9500 . ?
C012 C015 1.389(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C018 1.383(2) . ?
C016 C01E 1.531(3) . ?
C016 C01F 1.512(2) . ?
C016 C01G 1.559(3) . ?
C016 C1 1.486(7) . ?
C016 C2 1.618(6) . ?
C016 C4 1.481(9) . ?
C017 H017 0.9500 . ?
C017 C01B 1.381(2) . ?
C018 H018 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C01A H01D 0.9500 . ?
C01A C01B 1.388(2) . ?
C01B H01E 0.9500 . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01G H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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 . ?

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
C004 N001 H001 120.4 . . ?
C004 N001 C005 119.29(10) . . ?
C005 N001 H001 120.4 . . ?
C00L N002 C006 119.70(11) . . ?
C009 N003 C008 125.44(12) . . ?
N001 C004 C006 119.38(11) . . ?
N001 C004 C007 120.40(11) . . ?
C006 C004 C007 120.20(12) . . ?
N001 C005 C008 118.91(11) . . ?
N001 C005 C00G 120.00(12) . . ?
C00G C005 C008 121.09(12) . . ?
C004 C006 N002 118.05(11) . . ?
C00E C006 N002 121.94(12) . . ?
C00E C006 C004 119.90(12) . . ?
C004 C007 C00F 117.38(11) . . ?
C00A C007 C004 118.30(12) . . ?
C00A C007 C00F 124.14(11) . . ?
C005 C008 N003 114.78(11) . . ?
C00C C008 N003 125.61(12) . . ?
C00C C008 C005 119.12(12) . . ?
N003 C009 C00B 116.48(12) . . ?
N003 C009 C00D 124.69(12) . . ?
C00B C009 C00D 118.80(11) . . ?
C007 C00A H00A 118.7 . . ?
C007 C00A C00N 122.58(12) . . ?
C00N C00A H00A 118.7 . . ?
C00X C00B C009 121.83(12) . . ?
C00X C00B C010 118.34(12) . . ?
C010 C00B C009 119.81(11) . . ?
C008 C00C H00C 119.3 . . ?
C00K C00C C008 121.38(12) . . ?
C00K C00C H00C 119.3 . . ?
C00H C00D C009 121.32(12) . . ?
C00H C00D C00W 118.97(12) . . ?
C00W C00D C009 119.71(12) . . ?
C006 C00E H00E 119.3 . . ?
C006 C00E C00N 121.48(12) . . ?
C00N C00E H00E 119.3 . . ?
C007 C00F C00Q 107.94(10) . . ?
C00G C00F C007 109.63(10) . . ?
C00G C00F C00Q 106.70(10) . . ?
C00O C00F C007 112.02(10) . . ?
C00O C00F C00G 112.06(10) . . ?
C00O C00F C00Q 108.26(10) . . ?
C005 C00G C00F 118.05(11) . . ?
C00M C00G C005 117.99(12) . . ?
C00M C00G C00F 123.75(11) . . ?
C00D C00H H00H 119.8 . . ?
C014 C00H C00D 120.32(13) . . ?
C014 C00H H00H 119.8 . . ?
C00R C00I C00L 119.92(12) . . ?
C00S C00I C00L 121.53(12) . . ?
C00S C00I C00R 118.55(12) . . ?
C00P C00J C00L 122.09(12) . . ?
C00U C00J C00L 118.49(12) . . ?
C00U C00J C00P 119.40(12) . . ?
C00C C00K C00M 117.90(12) . . ?
C00C C00K C00V 120.36(12) . . ?
C00M C00K C00V 121.63(11) . . ?
N002 C00L C00I 118.65(11) . . ?
N002 C00L C00J 122.78(11) . . ?
C00I C00L C00J 118.51(11) . . ?
C00G C00M C00K 122.52(12) . . ?
C00G C00M H00M 118.7 . . ?
C00K C00M H00M 118.7 . . ?
C00A C00N C016 121.93(12) . . ?
C00E C00N C00A 117.48(12) . . ?
C00E C00N C016 120.53(12) . . ?
C00F C00O H00B 109.5 . . ?
C00F C00O H00D 109.5 . . ?
C00F C00O H00F 109.5 . . ?
H00B C00O H00D 109.5 . . ?
H00B C00O H00F 109.5 . . ?
H00D C00O H00F 109.5 . . ?
C00J C00P H00P 119.8 . . ?
C01A C00P C00J 120.33(14) . . ?
C01A C00P H00P 119.8 . . ?
C00F C00Q H00G 109.5 . . ?
C00F C00Q H00I 109.5 . . ?
C00F C00Q H00J 109.5 . . ?
H00G C00Q H00I 109.5 . . ?
H00G C00Q H00J 109.5 . . ?
H00I C00Q H00J 109.5 . . ?
C00I C00R H00R 119.8 . . ?
C00Y C00R C00I 120.41(13) . . ?
C00Y C00R H00R 119.8 . . ?
C00I C00S H00S 119.7 . . ?
C00T C00S C00I 120.63(13) . . ?
C00T C00S H00S 119.7 . . ?
C00S C00T H00T 119.8 . . ?
C00Z C00T C00S 120.31(13) . . ?
C00Z C00T H00T 119.8 . . ?
C00J C00U H00U 120.0 . . ?
C017 C00U C00J 119.96(13) . . ?
C017 C00U H00U 120.0 . . ?
C019 C00V C00K 111.91(11) . . ?
C019 C00V C01C 108.99(12) . . ?
C01C C00V C00K 107.97(11) . . ?
C01D C00V C00K 111.54(11) . . ?
C01D C00V C019 107.81(13) . . ?
C01D C00V C01C 108.54(13) . . ?
C00D C00W H00W 119.8 . . ?
C013 C00W C00D 120.39(13) . . ?
C013 C00W H00W 119.8 . . ?
C00B C00X H00X 119.6 . . ?
C018 C00X C00B 120.71(13) . . ?
C018 C00X H00X 119.6 . . ?
C00R C00Y H00Y 119.7 . . ?
C00R C00Y C00Z 120.67(13) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00T C00Z C00Y 119.42(13) . . ?
C00T C00Z H00Z 120.3 . . ?
C00Y C00Z H00Z 120.3 . . ?
C00B C010 H010 119.6 . . ?
C012 C010 C00B 120.81(12) . . ?
C012 C010 H010 119.6 . . ?
C013 C011 H011 120.1 . . ?
C013 C011 C014 119.85(13) . . ?
C014 C011 H011 120.1 . . ?
C010 C012 H012 119.8 . . ?
C010 C012 C015 120.36(13) . . ?
C015 C012 H012 119.8 . . ?
C00W C013 H013 119.9 . . ?
C011 C013 C00W 120.27(13) . . ?
C011 C013 H013 119.9 . . ?
C00H C014 H014 119.9 . . ?
C011 C014 C00H 120.18(13) . . ?
C011 C014 H014 119.9 . . ?
C012 C015 H015 120.2 . . ?
C018 C015 C012 119.56(13) . . ?
C018 C015 H015 120.2 . . ?
C00N C016 C01G 112.03(12) . . ?
C00N C016 C2 109.7(2) . . ?
C01E C016 C00N 108.49(13) . . ?
C01E C016 C01G 106.95(17) . . ?
C01F C016 C00N 112.12(13) . . ?
C01F C016 C01E 110.39(17) . . ?
C01F C016 C01G 106.74(17) . . ?
C1 C016 C00N 108.3(3) . . ?
C1 C016 C2 105.8(4) . . ?
C4 C016 C00N 109.8(3) . . ?
C4 C016 C1 115.3(5) . . ?
C4 C016 C2 107.8(5) . . ?
C00U C017 H017 119.8 . . ?
C01B C017 C00U 120.48(14) . . ?
C01B C017 H017 119.8 . . ?
C00X C018 H018 119.9 . . ?
C015 C018 C00X 120.22(13) . . ?
C015 C018 H018 119.9 . . ?
C00V C019 H01A 109.5 . . ?
C00V C019 H01B 109.5 . . ?
C00V C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C00P C01A H01D 120.0 . . ?
C00P C01A C01B 120.01(14) . . ?
C01B C01A H01D 120.0 . . ?
C017 C01B C01A 119.81(14) . . ?
C017 C01B H01E 120.1 . . ?
C01A C01B H01E 120.1 . . ?
C00V C01C H01F 109.5 . . ?
C00V C01C H01G 109.5 . . ?
C00V C01C H01H 109.5 . . ?
H01F C01C H01G 109.5 . . ?
H01F C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C00V C01D H01I 109.5 . . ?
C00V C01D H01J 109.5 . . ?
C00V C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C016 C01E H01L 109.5 . . ?
C016 C01E H01M 109.5 . . ?
C016 C01E H01N 109.5 . . ?
H01L C01E H01M 109.5 . . ?
H01L C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
C016 C01F H01O 109.5 . . ?
C016 C01F H01P 109.5 . . ?
C016 C01F H01Q 109.5 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C016 C01G H01R 109.5 . . ?
C016 C01G H01S 109.5 . . ?
C016 C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C016 C1 H1A 109.5 . . ?
C016 C1 H1B 109.5 . . ?
C016 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C016 C2 H2A 109.5 . . ?
C016 C2 H2B 109.5 . . ?
C016 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C016 C4 H4A 109.5 . . ?
C016 C4 H4B 109.5 . . ?
C016 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C004 C006 N002 -3.97(17) . . . . ?
N001 C004 C006 C00E 179.74(11) . . . . ?
N001 C004 C007 C00A -177.59(11) . . . . ?
N001 C004 C007 C00F 7.12(17) . . . . ?
N001 C005 C008 N003 -7.06(17) . . . . ?
N001 C005 C008 C00C -179.53(11) . . . . ?
N001 C005 C00G C00F -6.04(17) . . . . ?
N001 C005 C00G C00M 178.98(11) . . . . ?
N002 C006 C00E C00N -178.54(11) . . . . ?
N003 C008 C00C C00K -170.84(12) . . . . ?
N003 C009 C00B C00X 166.38(12) . . . . ?
N003 C009 C00B C010 -11.98(18) . . . . ?
N003 C009 C00D C00H 121.81(14) . . . . ?
N003 C009 C00D C00W -57.72(18) . . . . ?
C004 N001 C005 C008 153.42(12) . . . . ?
C004 N001 C005 C00G -25.75(17) . . . . ?
C004 C006 C00E C00N -2.40(19) . . . . ?
C004 C007 C00A C00N -1.98(18) . . . . ?
C004 C007 C00F C00G -34.84(14) . . . . ?
C004 C007 C00F C00O -159.89(11) . . . . ?
C004 C007 C00F C00Q 81.02(13) . . . . ?
C005 N001 C004 C006 -153.06(12) . . . . ?
C005 N001 C004 C007 25.15(17) . . . . ?
C005 C008 C00C C00K 0.74(19) . . . . ?
C005 C00G C00M C00K 0.37(19) . . . . ?
C006 N002 C00L C00I 176.40(11) . . . . ?
C006 N002 C00L C00J -6.39(19) . . . . ?
C006 C004 C007 C00A 0.61(18) . . . . ?
C006 C004 C007 C00F -174.68(11) . . . . ?
C006 C00E C00N C00A 1.07(18) . . . . ?
C006 C00E C00N C016 -176.26(12) . . . . ?
C007 C004 C006 N002 177.81(11) . . . . ?
C007 C004 C006 C00E 1.52(18) . . . . ?
C007 C00A C00N C00E 1.15(18) . . . . ?
C007 C00A C00N C016 178.45(11) . . . . ?
C007 C00F C00G C005 34.42(15) . . . . ?
C007 C00F C00G C00M -150.91(12) . . . . ?
C008 N003 C009 C00B 174.39(11) . . . . ?
C008 N003 C009 C00D -7.9(2) . . . . ?
C008 C005 C00G C00F 174.81(11) . . . . ?
C008 C005 C00G C00M -0.17(18) . . . . ?
C008 C00C C00K C00M -0.55(19) . . . . ?
C008 C00C C00K C00V -176.69(12) . . . . ?
C009 N003 C008 C005 148.14(13) . . . . ?
C009 N003 C008 C00C -40.0(2) . . . . ?
C009 C00B C00X C018 -178.03(13) . . . . ?
C009 C00B C010 C012 178.40(12) . . . . ?
C009 C00D C00H C014 -178.60(12) . . . . ?
C009 C00D C00W C013 179.67(12) . . . . ?
C00A C007 C00F C00G 150.17(12) . . . . ?
C00A C007 C00F C00O 25.12(17) . . . . ?
C00A C007 C00F C00Q -93.97(14) . . . . ?
C00A C00N C016 C01E -73.84(19) . . . . ?
C00A C00N C016 C01F 48.3(2) . . . . ?
C00A C00N C016 C01G 168.33(15) . . . . ?
C00A C00N C016 C1 129.6(4) . . . . ?
C00A C00N C016 C2 14.6(3) . . . . ?
C00A C00N C016 C4 -103.7(4) . . . . ?
C00B C009 C00D C00H -60.54(16) . . . . ?
C00B C009 C00D C00W 119.93(13) . . . . ?
C00B C00X C018 C015 -0.5(2) . . . . ?
C00B C010 C012 C015 -0.1(2) . . . . ?
C00C C00K C00M C00G -0.01(19) . . . . ?
C00C C00K C00V C019 -155.32(13) . . . . ?
C00C C00K C00V C01C 84.73(15) . . . . ?
C00C C00K C00V C01D -34.44(18) . . . . ?
C00D C009 C00B C00X -11.46(18) . . . . ?
C00D C009 C00B C010 170.18(12) . . . . ?
C00D C00H C014 C011 -0.9(2) . . . . ?
C00D C00W C013 C011 -1.2(2) . . . . ?
C00E C00N C016 C01E 103.38(18) . . . . ?
C00E C00N C016 C01F -134.45(16) . . . . ?
C00E C00N C016 C01G -14.5(2) . . . . ?
C00E C00N C016 C1 -53.2(4) . . . . ?
C00E C00N C016 C2 -168.2(3) . . . . ?
C00E C00N C016 C4 73.6(4) . . . . ?
C00F C007 C00A C00N 172.97(11) . . . . ?
C00F C00G C00M C00K -174.31(12) . . . . ?
C00G C005 C008 N003 172.10(11) . . . . ?
C00G C005 C008 C00C -0.36(19) . . . . ?
C00H C00D C00W C013 0.13(19) . . . . ?
C00I C00R C00Y C00Z 0.6(2) . . . . ?
C00I C00S C00T C00Z 1.1(2) . . . . ?
C00J C00P C01A C01B -0.6(2) . . . . ?
C00J C00U C017 C01B -0.4(2) . . . . ?
C00L N002 C006 C004 117.99(13) . . . . ?
C00L N002 C006 C00E -65.81(17) . . . . ?
C00L C00I C00R C00Y -179.79(12) . . . . ?
C00L C00I C00S C00T 178.95(12) . . . . ?
C00L C00J C00P C01A -177.32(13) . . . . ?
C00L C00J C00U C017 177.88(12) . . . . ?
C00M C00K C00V C019 28.68(17) . . . . ?
C00M C00K C00V C01C -91.27(15) . . . . ?
C00M C00K C00V C01D 149.56(14) . . . . ?
C00O C00F C00G C005 159.45(11) . . . . ?
C00O C00F C00G C00M -25.88(17) . . . . ?
C00P C00J C00L N002 104.46(16) . . . . ?
C00P C00J C00L C00I -78.33(16) . . . . ?
C00P C00J C00U C017 -0.6(2) . . . . ?
C00P C01A C01B C017 -0.5(2) . . . . ?
C00Q C00F C00G C005 -82.22(13) . . . . ?
C00Q C00F C00G C00M 92.45(14) . . . . ?
C00R C00I C00L N002 10.09(18) . . . . ?
C00R C00I C00L C00J -167.24(12) . . . . ?
C00R C00I C00S C00T -0.7(2) . . . . ?
C00R C00Y C00Z C00T -0.3(2) . . . . ?
C00S C00I C00L N002 -169.57(12) . . . . ?
C00S C00I C00L C00J 13.10(18) . . . . ?
C00S C00I C00R C00Y -0.1(2) . . . . ?
C00S C00T C00Z C00Y -0.6(2) . . . . ?
C00U C00J C00L N002 -73.93(17) . . . . ?
C00U C00J C00L C00I 103.28(14) . . . . ?
C00U C00J C00P C01A 1.1(2) . . . . ?
C00U C017 C01B C01A 1.0(2) . . . . ?
C00V C00K C00M C00G 176.08(12) . . . . ?
C00W C00D C00H C014 0.93(19) . . . . ?
C00X C00B C010 C012 0.0(2) . . . . ?
C010 C00B C00X C018 0.3(2) . . . . ?
C010 C012 C015 C018 -0.1(2) . . . . ?
C012 C015 C018 C00X 0.4(2) . . . . ?
C013 C011 C014 C00H -0.1(2) . . . . ?
C014 C011 C013 C00W 1.2(2) . . . . ?

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

data_LSbCl-BArF4
_database_code_depnum_ccdc_archive 'CCDC 2220796'
loop_
_audit_author_name
_audit_author_address
LSbCl-BArF
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H48 Cl N3 Sb, C32 H12 B F24, C5 H12'
_chemical_formula_sum            'C86 H72 B Cl F24 N3 Sb'
_chemical_formula_weight         1771.47
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 '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                   12.0357(8)
_cell_length_b                   15.0197(11)
_cell_length_c                   24.7036(17)
_cell_angle_alpha                91.171(5)
_cell_angle_beta                 101.962(4)
_cell_angle_gamma                112.763(4)
_cell_volume                     4003.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      49.48
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.8503.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37201
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.211
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_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'
_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                10175
_reflns_number_total             14260
_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 (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1107
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+59.5631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2729
_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
Uanis(F01J) = Uanis(F00J)
3.a Secondary CH2 refined with riding coordinates:
 C02X(H02P,H02Q), C033(H03J,H03K), C037(H03L,H03M)
3.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019),
 C01A(H01I), C01B(H01D), C01D(H01J), C01E(H01L), C01G(H01H), C01K(H01K),
 C01M(H01M), C01P(H01P), C01S(H01S), C01V(H01V), C01W(H01W), C01Z(H01Z),
 C020(H020), C024(H024), C026(H026), C027(H027), C02A(H02M), C02B(H02B),
 C02I(H02I), C02J(H02J), C02N(H02N), C02O(H02O), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02W(H02W), C030(H030), C034(H034), C035(H035)
3.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01C(H01E,H01F,H01G), C02Q(H02A,H02C,H02D), C02V(H02E,
 H02F,H02G), C02Y(H02H,H02K,H02L), C02Z(H02V,H02X,H02Y), C031(H03A,H03B,H03C),
 C032(H03D,H03E,H03F), C036(H03G,H03H,H03I), C038(H03N,H03O,H03P)
;
_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
Sb01 Sb 0.87833(6) 0.19358(5) 0.76202(3) 0.02153(18) Uani 1 1 d . . . . .
Cl02 Cl 1.0655(2) 0.33329(18) 0.77667(11) 0.0311(6) Uani 1 1 d . . . . .
F003 F 0.4951(7) 0.8888(5) 0.6990(4) 0.056(2) Uani 1 1 d . . . . .
F004 F 0.5185(7) 0.8788(5) 1.0172(3) 0.0517(19) Uani 1 1 d . . . . .
F005 F 0.6487(7) 0.8891(5) 0.9680(3) 0.055(2) Uani 1 1 d . . . . .
F006 F 0.2195(7) 0.3079(5) 0.5990(3) 0.053(2) Uani 1 1 d . . . . .
F007 F 0.3907(8) 0.2179(5) 0.8908(4) 0.066(2) Uani 1 1 d . . . . .
F008 F 0.7577(7) 0.5471(6) 1.0311(3) 0.060(2) Uani 1 1 d . . . . .
N009 N 0.9193(8) 0.1195(6) 0.7036(3) 0.0222(18) Uani 1 1 d . . . . .
F00A F 0.6667(8) 0.9779(5) 0.7548(3) 0.057(2) Uani 1 1 d . . . . .
F00B F 0.2574(8) 0.2543(5) 0.6776(3) 0.059(2) Uani 1 1 d . . . . .
F00C F 0.2371(7) 0.2597(6) 0.8819(4) 0.066(2) Uani 1 1 d . . . . .
F00D F 0.0478(7) 0.5229(6) 0.8891(4) 0.075(3) Uani 1 1 d . . . . .
F00E F 0.3465(8) 0.2648(6) 0.9622(3) 0.062(2) Uani 1 1 d . . . . .
F00F F 0.6608(7) 0.9284(5) 0.6711(3) 0.053(2) Uani 1 1 d . . . . .
N00G N 0.8039(8) 0.2376(6) 0.6779(4) 0.0265(19) Uani 1 1 d . . . . .
F00H F 0.0387(7) 0.6597(7) 0.8805(5) 0.078(3) Uani 1 1 d . . . . .
F00I F 0.4061(7) 0.3628(6) 0.6500(4) 0.067(2) Uani 1 1 d . . . . .
F00J F 0.0874(9) 0.6370(8) 0.6585(4) 0.086(2) Uani 1 1 d . . . . .
F00K F 0.8220(8) 0.6526(6) 0.9760(4) 0.079(3) Uani 1 1 d . . . . .
F00L F 0.8816(8) 0.7217(7) 0.6954(4) 0.073(3) Uani 1 1 d . . . . .
N00M N 0.9778(8) 0.1093(6) 0.8110(3) 0.0255(19) Uani 1 1 d . . . . .
F00N F 0.7739(9) 0.5793(7) 0.7097(4) 0.079(3) Uani 1 1 d . . . . .
F00O F 0.5188(9) 0.9529(5) 0.9446(4) 0.075(3) Uani 1 1 d . . . . .
F00P F 0.9061(8) 0.6737(9) 0.7755(4) 0.090(4) Uani 1 1 d . . . . .
F00Q F -0.0136(9) 0.5005(7) 0.6141(4) 0.092(4) Uani 1 1 d . . . . .
F00R F 0.8327(8) 0.5161(8) 0.9668(4) 0.084(3) Uani 1 1 d . . . . .
C00S C 0.9989(10) 0.0717(7) 0.7207(4) 0.026(2) Uani 1 1 d . . . . .
C00T C 0.6962(10) 0.2422(8) 0.6714(4) 0.030(2) Uani 1 1 d . . . . .
F00U F 0.0945(7) 0.6216(9) 0.9605(3) 0.090(4) Uani 1 1 d . . . . .
C00V C 0.3360(9) 0.5368(7) 0.7605(4) 0.022(2) Uani 1 1 d . . . . .
C00W C 0.1564(9) 0.5135(8) 0.6861(4) 0.026(2) Uani 1 1 d . . . . .
C00X C 1.0453(10) 0.0330(8) 0.6837(4) 0.028(2) Uani 1 1 d . . . . .
C00Y C 0.1681(9) 0.4376(7) 0.6588(4) 0.027(2) Uani 1 1 d . . . . .
H00Y H 0.109616 0.402689 0.625490 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.9060(10) 0.1442(7) 0.6484(4) 0.024(2) Uani 1 1 d . . . . .
C010 C 0.2390(10) 0.6590(8) 0.9036(4) 0.029(2) Uani 1 1 d . . . . .
C011 C 0.9733(9) 0.0042(8) 0.8873(4) 0.025(2) Uani 1 1 d . . . . .
C012 C 0.2659(10) 0.4140(8) 0.6808(5) 0.031(2) Uani 1 1 d . . . . .
C013 C 0.3197(10) 0.7440(8) 0.9366(4) 0.030(2) Uani 1 1 d . . . . .
H013 H 0.294180 0.774630 0.962695 0.036 Uiso 1 1 calc R U . . .
C014 C 1.1032(11) 0.0434(8) 0.5900(4) 0.033(3) Uani 1 1 d . . . . .
H01A H 1.173192 0.106204 0.602705 0.049 Uiso 1 1 calc R U . . .
H01B H 1.070004 0.039419 0.549901 0.049 Uiso 1 1 calc R U . . .
H01C H 1.131385 -0.009149 0.597666 0.049 Uiso 1 1 calc R U . . .
C015 C 0.5462(9) 0.7566(7) 0.7673(4) 0.025(2) Uani 1 1 d . . . . .
H015 H 0.484519 0.776825 0.774578 0.030 Uiso 1 1 calc R U . . .
C016 C 0.2744(10) 0.6167(8) 0.8643(5) 0.031(2) Uani 1 1 d . . . . .
H016 H 0.215280 0.558828 0.842069 0.037 Uiso 1 1 calc R U . . .
C017 C 1.0317(9) 0.0663(7) 0.7779(4) 0.024(2) Uani 1 1 d . . . . .
C018 C 0.3476(10) 0.4615(7) 0.7311(4) 0.026(2) Uani 1 1 d . . . . .
H018 H 0.413126 0.442140 0.745968 0.031 Uiso 1 1 calc R U . . .
C019 C 0.5537(10) 0.4244(8) 0.9440(4) 0.030(2) Uani 1 1 d . . . . .
H019 H 0.575004 0.389049 0.972918 0.036 Uiso 1 1 calc R U . . .
C01A C 0.7171(10) 0.7870(8) 0.7241(5) 0.032(3) Uani 1 1 d . . . . .
H01I H 0.771750 0.825281 0.702786 0.039 Uiso 1 1 calc R U . . .
C01B C 1.1271(11) -0.0093(8) 0.7055(5) 0.034(3) Uani 1 1 d . . . . .
H01D H 1.158463 -0.036620 0.680375 0.040 Uiso 1 1 calc R U . . .
C01C C 0.8936(10) -0.0694(8) 0.5986(5) 0.034(3) Uani 1 1 d . . . . .
H01E H 0.921762 -0.120498 0.610426 0.052 Uiso 1 1 calc R U . . .
H01F H 0.869661 -0.075687 0.557795 0.052 Uiso 1 1 calc R U . . .
H01G H 0.822147 -0.075633 0.613687 0.052 Uiso 1 1 calc R U . . .
C01D C 0.2402(10) 0.5616(8) 0.7356(4) 0.030(2) Uani 1 1 d . . . . .
H01J H 0.231111 0.614391 0.753144 0.036 Uiso 1 1 calc R U . . .
C01E C 0.4772(10) 0.7425(7) 0.8903(4) 0.025(2) Uani 1 1 d . . . . .
H01L H 0.559939 0.773498 0.886241 0.030 Uiso 1 1 calc R U . . .
C01F C 0.8993(10) 0.1424(8) 0.8866(4) 0.028(2) Uani 1 1 d . . . . .
C01G C 0.7827(11) 0.0948(9) 0.8964(5) 0.036(3) Uani 1 1 d . . . . .
H01H H 0.744272 0.025788 0.891369 0.043 Uiso 1 1 calc R U . . .
C01H C 0.8884(10) 0.2145(8) 0.5433(4) 0.030(2) Uani 1 1 d . . . . .
C01I C 1.0024(11) 0.0338(8) 0.6208(4) 0.029(2) Uani 1 1 d . . . . .
F01J F -0.0253(9) 0.5269(8) 0.6976(4) 0.086(2) Uani 1 1 d . . . . .
C01K C 0.9587(11) 0.2436(8) 0.8966(4) 0.031(2) Uani 1 1 d . . . . .
H01K H 1.038720 0.276568 0.889795 0.037 Uiso 1 1 calc R U . . .
C01L C 0.3534(11) 0.2827(9) 0.9097(5) 0.040(3) Uani 1 1 d . . . . .
C01M C 0.7478(12) 0.4035(9) 0.8008(5) 0.042(3) Uani 1 1 d . . . . .
H01M H 0.812964 0.456288 0.824804 0.050 Uiso 1 1 calc R U . . .
C01N C 1.2586(12) -0.0580(9) 0.7846(5) 0.038(3) Uani 1 1 d . . . . .
C01O C 0.6276(11) 0.8124(9) 0.7359(5) 0.035(3) Uani 1 1 d . . . . .
C01P C 0.6470(9) 0.6486(8) 0.7756(4) 0.028(2) Uani 1 1 d . . . . .
H01P H 0.656999 0.592696 0.788924 0.033 Uiso 1 1 calc R U . . .
C01Q C 0.4401(11) 0.3846(8) 0.9058(5) 0.036(3) Uani 1 1 d . . . . .
C01R C 0.6359(10) 0.5181(8) 0.9388(4) 0.028(2) Uani 1 1 d . . . . .
C01S C 0.7690(12) 0.3641(8) 0.7551(5) 0.036(3) Uani 1 1 d . . . . .
H01S H 0.849976 0.388646 0.748524 0.043 Uiso 1 1 calc R U . . .
C01T C 0.6120(11) 0.9013(8) 0.7149(5) 0.039(3) Uani 1 1 d . . . . .
C01U C 0.3953(10) 0.6561(8) 0.8557(4) 0.029(2) Uani 1 1 d . . . . .
C01V C 1.1171(10) 0.0260(7) 0.7981(5) 0.029(2) Uani 1 1 d . . . . .
H01V H 1.142827 0.025713 0.837135 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9407(11) 0.1458(8) 0.5573(4) 0.035(3) Uani 1 1 d . . . . .
H01W H 0.970894 0.122865 0.529714 0.042 Uiso 1 1 calc R U . . .
C01X C 0.5523(9) 0.6722(8) 0.7885(4) 0.029(2) Uani 1 1 d . . . . .
C01Y C 0.5967(11) 0.2010(9) 0.6193(5) 0.038(3) Uani 1 1 d . . . . .
C01Z C 0.8423(10) 0.2455(8) 0.5833(4) 0.029(2) Uani 1 1 d . . . . .
H01Z H 0.808497 0.292919 0.576507 0.035 Uiso 1 1 calc R U . . .
C020 C 0.6028(10) 0.5688(8) 0.8974(4) 0.030(2) Uani 1 1 d . . . . .
H020 H 0.659827 0.632566 0.895009 0.037 Uiso 1 1 calc R U . . .
C021 C 0.5301(11) 0.8762(8) 0.9647(5) 0.036(3) Uani 1 1 d . . . . .
C022 C 0.8462(11) 0.2052(7) 0.6347(4) 0.028(2) Uani 1 1 d . . . . .
C023 C 0.4884(10) 0.5305(7) 0.8583(4) 0.027(2) Uani 1 1 d . . . . .
C024 C 0.9239(11) -0.1662(8) 0.8924(5) 0.038(3) Uani 1 1 d . . . . .
H024 H 0.875709 -0.232012 0.877385 0.046 Uiso 1 1 calc R U . . .
C025 C 0.0523(11) 0.5421(9) 0.6650(5) 0.035(3) Uani 1 1 d . . . . .
C026 C 1.0628(11) 0.0252(9) 0.9377(5) 0.036(3) Uani 1 1 d . . . . .
H026 H 1.108621 0.090735 0.953709 0.043 Uiso 1 1 calc R U . . .
C027 C 0.8984(13) 0.2954(10) 0.9170(5) 0.045(3) Uani 1 1 d . . . . .
H027 H 0.939734 0.363833 0.926188 0.055 Uiso 1 1 calc R U . . .
C028 C 0.1062(11) 0.6166(8) 0.9086(4) 0.031(2) Uani 1 1 d . . . . .
C029 C 0.4391(11) 0.7819(7) 0.9296(4) 0.031(2) Uani 1 1 d . . . . .
C02A C 0.4082(10) 0.4351(8) 0.8635(4) 0.028(2) Uani 1 1 d . . . . .
H02M H 0.330707 0.405049 0.837392 0.034 Uiso 1 1 calc R U . . .
C02B C 0.7218(12) 0.1483(8) 0.9137(5) 0.040(3) Uani 1 1 d . . . . .
H02B H 0.639903 0.116230 0.918595 0.048 Uiso 1 1 calc R U . . .
C02C C 0.9551(10) 0.0850(8) 0.8593(4) 0.031(2) Uani 1 1 d . . . . .
C02D C 0.9508(10) 0.1095(8) 0.6088(4) 0.026(2) Uani 1 1 d . . . . .
C02E C 1.1650(10) -0.0135(8) 0.7621(5) 0.030(2) Uani 1 1 d . . . . .
C02F C 0.6724(10) 0.2877(8) 0.7180(5) 0.032(2) Uani 1 1 d . . . . .
C02G C 0.7273(10) 0.7046(9) 0.7436(5) 0.034(3) Uani 1 1 d . . . . .
C02H C 0.8236(13) 0.6720(10) 0.7309(6) 0.045(3) Uani 1 1 d . . . . .
C02I C 1.0848(11) -0.0482(8) 0.9643(5) 0.036(3) Uani 1 1 d . . . . .
H02I H 1.147439 -0.033818 0.997571 0.043 Uiso 1 1 calc R U . . .
C02J C 0.9035(12) -0.0923(8) 0.8646(5) 0.041(3) Uani 1 1 d . . . . .
H02J H 0.842776 -0.107338 0.830543 0.049 Uiso 1 1 calc R U . . .
C02K C 0.8868(12) 0.2548(10) 0.4872(5) 0.040(3) Uani 1 1 d . . . . .
C02L C 0.7573(12) 0.5585(10) 0.9780(5) 0.044(3) Uani 1 1 d . . . . .
C02M C 0.2869(11) 0.3357(10) 0.6522(5) 0.039(3) Uani 1 1 d . . . . .
C02N C 0.7810(12) 0.2485(9) 0.9236(5) 0.043(3) Uani 1 1 d . . . . .
H02N H 0.739168 0.284938 0.935228 0.052 Uiso 1 1 calc R U . . .
C02O C 0.5542(12) 0.2535(9) 0.7282(5) 0.040(3) Uani 1 1 d . . . . .
H02O H 0.487520 0.203659 0.702854 0.048 Uiso 1 1 calc R U . . .
B02P B 0.4444(11) 0.5983(9) 0.8158(5) 0.028(3) Uani 1 1 d . . . . .
C02Q C 1.2266(13) -0.1521(10) 0.7456(8) 0.067(5) Uani 1 1 d . . . . .
H02A H 1.142512 -0.198552 0.745221 0.101 Uiso 1 1 calc R U . . .
H02C H 1.285734 -0.181261 0.759432 0.101 Uiso 1 1 calc R U . . .
H02D H 1.231560 -0.135596 0.707774 0.101 Uiso 1 1 calc R U . . .
C02R C 0.5323(12) 0.2915(10) 0.7751(5) 0.045(3) Uani 1 1 d . . . . .
H02R H 0.451768 0.267165 0.782196 0.053 Uiso 1 1 calc R U . . .
C02S C 1.0116(11) -0.1458(9) 0.9407(5) 0.042(3) Uani 1 1 d . . . . .
H02S H 1.024218 -0.197342 0.958889 0.051 Uiso 1 1 calc R U . . .
C02T C 0.6306(12) 0.3655(10) 0.8112(6) 0.046(3) Uani 1 1 d . . . . .
H02T H 0.616971 0.390409 0.843748 0.055 Uiso 1 1 calc R U . . .
C02U C 0.5316(13) 0.2530(13) 0.5959(6) 0.058(4) Uani 1 1 d . . . . .
H02U H 0.551859 0.317684 0.610738 0.069 Uiso 1 1 calc R U . . .
C02V C 1.260(2) -0.0798(18) 0.8445(8) 0.117(10) Uani 1 1 d . . . . .
H02E H 1.287895 -0.018985 0.868619 0.175 Uiso 1 1 calc R U . . .
H02F H 1.316462 -0.112006 0.856270 0.175 Uiso 1 1 calc R U . . .
H02G H 1.176165 -0.122537 0.847124 0.175 Uiso 1 1 calc R U . . .
C02W C 0.5652(12) 0.1038(11) 0.5991(6) 0.054(4) Uani 1 1 d . . . . .
H02W H 0.610096 0.067893 0.616296 0.064 Uiso 1 1 calc R U . . .
C02X C 0.5653(17) 0.5755(13) 0.5843(9) 0.083(5) Uani 1 1 d . . . . .
H02P H 0.593635 0.563560 0.622954 0.100 Uiso 1 1 calc R U . . .
H02Q H 0.492843 0.516277 0.565724 0.100 Uiso 1 1 calc R U . . .
C02Y C 1.3885(13) 0.0138(11) 0.7846(8) 0.068(5) Uani 1 1 d . . . . .
H02H H 1.397909 0.018836 0.746137 0.102 Uiso 1 1 calc R U . . .
H02K H 1.449118 -0.008826 0.805644 0.102 Uiso 1 1 calc R U . . .
H02L H 1.402278 0.077601 0.801858 0.102 Uiso 1 1 calc R U . . .
C02Z C 0.4249(17) 0.6454(16) 0.6166(7) 0.096(7) Uani 1 1 d . . . . .
H02V H 0.347479 0.594323 0.595336 0.144 Uiso 1 1 calc R U . . .
H02X H 0.412763 0.705571 0.621707 0.144 Uiso 1 1 calc R U . . .
H02Y H 0.449232 0.625150 0.653114 0.144 Uiso 1 1 calc R U . . .
C030 C 0.4299(17) 0.206(2) 0.5475(7) 0.094(7) Uani 1 1 d . . . . .
H030 H 0.382979 0.239848 0.529771 0.113 Uiso 1 1 calc R U . . .
C031 C 0.864(2) 0.3486(13) 0.4868(7) 0.093(7) Uani 1 1 d . . . . .
H03A H 0.876387 0.376759 0.452001 0.139 Uiso 1 1 calc R U . . .
H03B H 0.921812 0.395141 0.518432 0.139 Uiso 1 1 calc R U . . .
H03C H 0.778614 0.333690 0.489711 0.139 Uiso 1 1 calc R U . . .
C032 C 0.7834(19) 0.1818(13) 0.4433(6) 0.086(6) Uani 1 1 d . . . . .
H03D H 0.703760 0.170600 0.452304 0.128 Uiso 1 1 calc R U . . .
H03E H 0.794421 0.120577 0.442026 0.128 Uiso 1 1 calc R U . . .
H03F H 0.784552 0.206761 0.406989 0.128 Uiso 1 1 calc R U . . .
C033 C 0.5240(18) 0.6621(14) 0.5859(8) 0.085(6) Uani 1 1 d . . . . .
H03J H 0.596776 0.721681 0.603733 0.102 Uiso 1 1 calc R U . . .
H03K H 0.493739 0.673083 0.547259 0.102 Uiso 1 1 calc R U . . .
C034 C 0.4655(14) 0.0621(16) 0.5529(7) 0.085(6) Uani 1 1 d . . . . .
H034 H 0.441780 -0.003600 0.538911 0.102 Uiso 1 1 calc R U . . .
C035 C 0.4023(18) 0.113(2) 0.5276(8) 0.104(8) Uani 1 1 d . . . . .
H035 H 0.337347 0.082804 0.495345 0.125 Uiso 1 1 calc R U . . .
C036 C 1.0064(19) 0.276(2) 0.4698(8) 0.123(10) Uani 1 1 d . . . . .
H03G H 0.999906 0.296659 0.432471 0.185 Uiso 1 1 calc R U . . .
H03H H 1.022706 0.216471 0.469538 0.185 Uiso 1 1 calc R U . . .
H03I H 1.074481 0.326952 0.496214 0.185 Uiso 1 1 calc R U . . .
C037 C 0.664(2) 0.5920(19) 0.5555(11) 0.121(9) Uani 1 1 d . . . . .
H03L H 0.737143 0.649590 0.575199 0.145 Uiso 1 1 calc R U . . .
H03M H 0.636589 0.607244 0.517509 0.145 Uiso 1 1 calc R U . . .
C038 C 0.700(2) 0.5095(17) 0.5513(12) 0.132(10) Uani 1 1 d . . . . .
H03N H 0.636920 0.458654 0.522914 0.198 Uiso 1 1 calc R U . . .
H03O H 0.707280 0.483505 0.587328 0.198 Uiso 1 1 calc R U . . .
H03P H 0.779839 0.531565 0.540890 0.198 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
Sb01 Cl02 2.363(3) . ?
Sb01 N009 2.054(8) . ?
Sb01 N00G 2.303(9) . ?
Sb01 N00M 2.265(8) . ?
F003 C01T 1.316(14) . ?
F004 C021 1.335(13) . ?
F005 C021 1.349(14) . ?
F006 C02M 1.353(13) . ?
F007 C01L 1.333(14) . ?
F008 C02L 1.325(14) . ?
N009 C00S 1.411(13) . ?
N009 C00Z 1.414(12) . ?
F00A C01T 1.352(14) . ?
F00B C02M 1.344(14) . ?
F00C C01L 1.330(13) . ?
F00D C028 1.332(13) . ?
F00E C01L 1.341(14) . ?
F00F C01T 1.333(13) . ?
N00G C00T 1.302(13) . ?
N00G C022 1.426(12) . ?
F00H C028 1.323(13) . ?
F00I C02M 1.345(14) . ?
F00J C025 1.344(14) . ?
F00K C02L 1.332(15) . ?
F00L C02H 1.301(14) . ?
N00M C017 1.425(12) . ?
N00M C02C 1.308(13) . ?
F00N C02H 1.329(15) . ?
F00O C021 1.308(14) . ?
F00P C02H 1.314(15) . ?
F00Q C025 1.332(14) . ?
F00R C02L 1.360(15) . ?
C00S C00X 1.389(14) . ?
C00S C017 1.398(14) . ?
C00T C01Y 1.491(16) . ?
C00T C02F 1.460(15) . ?
F00U C028 1.323(13) . ?
C00V C018 1.400(13) . ?
C00V C01D 1.376(14) . ?
C00V B02P 1.642(15) . ?
C00W C00Y 1.381(14) . ?
C00W C01D 1.385(14) . ?
C00W C025 1.477(15) . ?
C00X C01B 1.393(15) . ?
C00X C01I 1.533(14) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.369(15) . ?
C00Z C022 1.375(14) . ?
C00Z C02D 1.390(13) . ?
C010 C013 1.382(15) . ?
C010 C016 1.373(15) . ?
C010 C028 1.507(15) . ?
C011 C026 1.406(15) . ?
C011 C02C 1.476(14) . ?
C011 C02J 1.397(16) . ?
C012 C018 1.391(14) . ?
C012 C02M 1.489(16) . ?
C013 H013 0.9500 . ?
C013 C029 1.375(16) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C014 C01I 1.524(14) . ?
C015 H015 0.9500 . ?
C015 C01O 1.405(15) . ?
C015 C01X 1.403(14) . ?
C016 H016 0.9500 . ?
C016 C01U 1.406(14) . ?
C017 C01V 1.396(14) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01Q 1.388(16) . ?
C019 C01R 1.400(15) . ?
C01A H01I 0.9500 . ?
C01A C01O 1.354(16) . ?
C01A C02G 1.378(16) . ?
C01B H01D 0.9500 . ?
C01B C02E 1.390(15) . ?
C01C H01E 0.9800 . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C C01I 1.585(15) . ?
C01D H01J 0.9500 . ?
C01E H01L 0.9500 . ?
C01E C01U 1.414(15) . ?
C01E C029 1.370(14) . ?
C01F C01G 1.383(15) . ?
C01F C01K 1.398(15) . ?
C01F C02C 1.502(15) . ?
C01G H01H 0.9500 . ?
C01G C02B 1.392(16) . ?
C01H C01W 1.418(15) . ?
C01H C01Z 1.382(14) . ?
C01H C02K 1.523(15) . ?
C01I C02D 1.500(14) . ?
F01J C025 1.314(14) . ?
C01K H01K 0.9500 . ?
C01K C027 1.400(16) . ?
C01L C01Q 1.501(16) . ?
C01M H01M 0.9500 . ?
C01M C01S 1.376(16) . ?
C01M C02T 1.385(18) . ?
C01N C02E 1.537(15) . ?
C01N C02Q 1.563(19) . ?
C01N C02V 1.520(19) . ?
C01N C02Y 1.517(19) . ?
C01O C01T 1.506(16) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.409(14) . ?
C01P C02G 1.406(15) . ?
C01Q C02A 1.381(15) . ?
C01R C020 1.372(15) . ?
C01R C02L 1.464(16) . ?
C01S H01S 0.9500 . ?
C01S C02F 1.411(16) . ?
C01U B02P 1.638(15) . ?
C01V H01V 0.9500 . ?
C01V C02E 1.390(15) . ?
C01W H01W 0.9500 . ?
C01W C02D 1.396(14) . ?
C01X B02P 1.628(15) . ?
C01Y C02U 1.365(17) . ?
C01Y C02W 1.410(18) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.416(14) . ?
C020 H020 0.9500 . ?
C020 C023 1.405(15) . ?
C021 C029 1.520(15) . ?
C023 C02A 1.411(14) . ?
C023 B02P 1.628(16) . ?
C024 H024 0.9500 . ?
C024 C02J 1.392(16) . ?
C024 C02S 1.357(17) . ?
C026 H026 0.9500 . ?
C026 C02I 1.377(16) . ?
C027 H027 0.9500 . ?
C027 C02N 1.361(18) . ?
C02A H02M 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02N 1.384(17) . ?
C02F C02O 1.392(16) . ?
C02G C02H 1.505(15) . ?
C02I H02I 0.9500 . ?
C02I C02S 1.420(17) . ?
C02J H02J 0.9500 . ?
C02K C031 1.536(19) . ?
C02K C032 1.50(2) . ?
C02K C036 1.507(19) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02R 1.398(16) . ?
C02Q H02A 0.9800 . ?
C02Q H02C 0.9800 . ?
C02Q H02D 0.9800 . ?
C02R H02R 0.9500 . ?
C02R C02T 1.391(19) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C030 1.46(2) . ?
C02V H02E 0.9800 . ?
C02V H02F 0.9800 . ?
C02V H02G 0.9800 . ?
C02W H02W 0.9500 . ?
C02W C034 1.400(19) . ?
C02X H02P 0.9900 . ?
C02X H02Q 0.9900 . ?
C02X C033 1.56(3) . ?
C02X C037 1.45(3) . ?
C02Y H02H 0.9800 . ?
C02Y H02K 0.9800 . ?
C02Y H02L 0.9800 . ?
C02Z H02V 0.9800 . ?
C02Z H02X 0.9800 . ?
C02Z H02Y 0.9800 . ?
C02Z C033 1.49(2) . ?
C030 H030 0.9500 . ?
C030 C035 1.36(3) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03J 0.9900 . ?
C033 H03K 0.9900 . ?
C034 H034 0.9500 . ?
C034 C035 1.35(3) . ?
C035 H035 0.9500 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C036 H03I 0.9800 . ?
C037 H03L 0.9900 . ?
C037 H03M 0.9900 . ?
C037 C038 1.47(3) . ?
C038 H03N 0.9800 . ?
C038 H03O 0.9800 . ?
C038 H03P 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
N009 Sb01 Cl02 95.5(2) . . ?
N009 Sb01 N00G 74.9(3) . . ?
N009 Sb01 N00M 74.6(3) . . ?
N00G Sb01 Cl02 91.1(2) . . ?
N00M Sb01 Cl02 90.9(2) . . ?
N00M Sb01 N00G 149.6(3) . . ?
C00S N009 Sb01 119.8(6) . . ?
C00S N009 C00Z 117.4(8) . . ?
C00Z N009 Sb01 119.0(6) . . ?
C00T N00G Sb01 116.0(7) . . ?
C00T N00G C022 124.4(9) . . ?
C022 N00G Sb01 110.6(6) . . ?
C017 N00M Sb01 113.0(6) . . ?
C02C N00M Sb01 118.8(7) . . ?
C02C N00M C017 125.9(9) . . ?
C00X C00S N009 122.7(9) . . ?
C00X C00S C017 120.7(10) . . ?
C017 C00S N009 116.6(8) . . ?
N00G C00T C01Y 122.8(10) . . ?
N00G C00T C02F 117.7(10) . . ?
C02F C00T C01Y 119.5(10) . . ?
C018 C00V B02P 119.4(9) . . ?
C01D C00V C018 115.3(9) . . ?
C01D C00V B02P 124.6(9) . . ?
C00Y C00W C01D 120.0(10) . . ?
C00Y C00W C025 121.1(10) . . ?
C01D C00W C025 118.8(10) . . ?
C00S C00X C01B 117.8(10) . . ?
C00S C00X C01I 120.2(9) . . ?
C01B C00X C01I 121.9(9) . . ?
C00W C00Y H00Y 120.8 . . ?
C012 C00Y C00W 118.3(10) . . ?
C012 C00Y H00Y 120.8 . . ?
C022 C00Z N009 117.3(8) . . ?
C022 C00Z C02D 120.3(9) . . ?
C02D C00Z N009 122.5(9) . . ?
C013 C010 C028 118.2(10) . . ?
C016 C010 C013 121.8(10) . . ?
C016 C010 C028 119.8(10) . . ?
C026 C011 C02C 119.1(10) . . ?
C02J C011 C026 119.7(10) . . ?
C02J C011 C02C 121.2(10) . . ?
C00Y C012 C018 120.9(10) . . ?
C00Y C012 C02M 121.1(10) . . ?
C018 C012 C02M 118.0(10) . . ?
C010 C013 H013 121.8 . . ?
C029 C013 C010 116.5(10) . . ?
C029 C013 H013 121.8 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C01I C014 H01A 109.5 . . ?
C01I C014 H01B 109.5 . . ?
C01I C014 H01C 109.5 . . ?
C01O C015 H015 118.7 . . ?
C01X C015 H015 118.7 . . ?
C01X C015 C01O 122.6(10) . . ?
C010 C016 H016 118.9 . . ?
C010 C016 C01U 122.2(10) . . ?
C01U C016 H016 118.9 . . ?
C00S C017 N00M 114.7(9) . . ?
C01V C017 N00M 125.7(9) . . ?
C01V C017 C00S 119.5(9) . . ?
C00V C018 H018 119.0 . . ?
C012 C018 C00V 121.9(10) . . ?
C012 C018 H018 119.0 . . ?
C01Q C019 H019 120.9 . . ?
C01Q C019 C01R 118.1(10) . . ?
C01R C019 H019 120.9 . . ?
C01O C01A H01I 120.7 . . ?
C01O C01A C02G 118.6(10) . . ?
C02G C01A H01I 120.7 . . ?
C00X C01B H01D 118.4 . . ?
C02E C01B C00X 123.3(10) . . ?
C02E C01B H01D 118.4 . . ?
H01E C01C H01F 109.5 . . ?
H01E C01C H01G 109.5 . . ?
H01F C01C H01G 109.5 . . ?
C01I C01C H01E 109.5 . . ?
C01I C01C H01F 109.5 . . ?
C01I C01C H01G 109.5 . . ?
C00V C01D C00W 123.4(10) . . ?
C00V C01D H01J 118.3 . . ?
C00W C01D H01J 118.3 . . ?
C01U C01E H01L 119.5 . . ?
C029 C01E H01L 119.5 . . ?
C029 C01E C01U 120.9(10) . . ?
C01G C01F C01K 120.3(10) . . ?
C01G C01F C02C 119.0(10) . . ?
C01K C01F C02C 120.4(10) . . ?
C01F C01G H01H 120.1 . . ?
C01F C01G C02B 119.7(11) . . ?
C02B C01G H01H 120.1 . . ?
C01W C01H C02K 121.3(10) . . ?
C01Z C01H C01W 117.2(10) . . ?
C01Z C01H C02K 121.5(10) . . ?
C00X C01I C01C 106.2(9) . . ?
C014 C01I C00X 112.5(9) . . ?
C014 C01I C01C 106.5(8) . . ?
C02D C01I C00X 111.1(8) . . ?
C02D C01I C014 112.3(9) . . ?
C02D C01I C01C 107.9(9) . . ?
C01F C01K H01K 120.6 . . ?
C01F C01K C027 118.9(11) . . ?
C027 C01K H01K 120.6 . . ?
F007 C01L F00E 105.3(10) . . ?
F007 C01L C01Q 111.3(10) . . ?
F00C C01L F007 107.3(11) . . ?
F00C C01L F00E 105.2(10) . . ?
F00C C01L C01Q 114.0(10) . . ?
F00E C01L C01Q 113.1(11) . . ?
C01S C01M H01M 120.4 . . ?
C01S C01M C02T 119.3(12) . . ?
C02T C01M H01M 120.4 . . ?
C02E C01N C02Q 108.6(10) . . ?
C02V C01N C02E 112.2(10) . . ?
C02V C01N C02Q 110.9(13) . . ?
C02Y C01N C02E 109.6(10) . . ?
C02Y C01N C02Q 109.1(11) . . ?
C02Y C01N C02V 106.4(15) . . ?
C015 C01O C01T 118.1(10) . . ?
C01A C01O C015 121.4(11) . . ?
C01A C01O C01T 120.5(10) . . ?
C01X C01P H01P 118.7 . . ?
C02G C01P H01P 118.7 . . ?
C02G C01P C01X 122.6(10) . . ?
C019 C01Q C01L 118.5(10) . . ?
C02A C01Q C019 121.5(10) . . ?
C02A C01Q C01L 120.0(11) . . ?
C019 C01R C02L 118.0(10) . . ?
C020 C01R C019 120.2(10) . . ?
C020 C01R C02L 121.9(10) . . ?
C01M C01S H01S 119.5 . . ?
C01M C01S C02F 121.1(12) . . ?
C02F C01S H01S 119.5 . . ?
F003 C01T F00A 106.3(10) . . ?
F003 C01T F00F 106.0(11) . . ?
F003 C01T C01O 112.9(10) . . ?
F00A C01T C01O 111.4(11) . . ?
F00F C01T F00A 107.1(9) . . ?
F00F C01T C01O 112.7(10) . . ?
C016 C01U C01E 115.2(10) . . ?
C016 C01U B02P 122.5(10) . . ?
C01E C01U B02P 121.6(9) . . ?
C017 C01V H01V 119.5 . . ?
C02E C01V C017 121.1(10) . . ?
C02E C01V H01V 119.5 . . ?
C01H C01W H01W 117.9 . . ?
C02D C01W C01H 124.3(10) . . ?
C02D C01W H01W 117.9 . . ?
C015 C01X C01P 114.2(9) . . ?
C015 C01X B02P 122.2(9) . . ?
C01P C01X B02P 122.7(10) . . ?
C02U C01Y C00T 120.5(12) . . ?
C02U C01Y C02W 121.9(13) . . ?
C02W C01Y C00T 117.2(11) . . ?
C01H C01Z H01Z 120.6 . . ?
C01H C01Z C022 118.9(10) . . ?
C022 C01Z H01Z 120.6 . . ?
C01R C020 H020 118.5 . . ?
C01R C020 C023 122.9(10) . . ?
C023 C020 H020 118.5 . . ?
F004 C021 F005 105.6(9) . . ?
F004 C021 C029 112.6(9) . . ?
F005 C021 C029 111.9(10) . . ?
F00O C021 F004 107.4(10) . . ?
F00O C021 F005 106.1(10) . . ?
F00O C021 C029 112.8(10) . . ?
C00Z C022 N00G 116.5(9) . . ?
C00Z C022 C01Z 122.2(9) . . ?
C01Z C022 N00G 120.7(9) . . ?
C020 C023 C02A 115.9(10) . . ?
C020 C023 B02P 121.2(9) . . ?
C02A C023 B02P 122.3(10) . . ?
C02J C024 H024 119.5 . . ?
C02S C024 H024 119.5 . . ?
C02S C024 C02J 121.0(12) . . ?
F00J C025 C00W 114.0(10) . . ?
F00Q C025 F00J 101.7(10) . . ?
F00Q C025 C00W 114.1(10) . . ?
F01J C025 F00J 103.9(10) . . ?
F01J C025 F00Q 107.7(11) . . ?
F01J C025 C00W 114.2(9) . . ?
C011 C026 H026 119.6 . . ?
C02I C026 C011 120.7(12) . . ?
C02I C026 H026 119.6 . . ?
C01K C027 H027 119.8 . . ?
C02N C027 C01K 120.4(12) . . ?
C02N C027 H027 119.8 . . ?
F00D C028 C010 112.7(9) . . ?
F00H C028 F00D 105.4(10) . . ?
F00H C028 C010 113.0(9) . . ?
F00U C028 F00D 105.5(10) . . ?
F00U C028 F00H 106.2(10) . . ?
F00U C028 C010 113.5(10) . . ?
C013 C029 C021 117.9(10) . . ?
C01E C029 C013 123.2(10) . . ?
C01E C029 C021 118.7(10) . . ?
C01Q C02A C023 121.3(10) . . ?
C01Q C02A H02M 119.3 . . ?
C023 C02A H02M 119.3 . . ?
C01G C02B H02B 120.2 . . ?
C02N C02B C01G 119.7(11) . . ?
C02N C02B H02B 120.2 . . ?
N00M C02C C011 125.8(10) . . ?
N00M C02C C01F 115.9(9) . . ?
C011 C02C C01F 118.2(9) . . ?
C00Z C02D C01I 121.0(9) . . ?
C00Z C02D C01W 116.7(10) . . ?
C01W C02D C01I 122.2(9) . . ?
C01B C02E C01N 121.6(10) . . ?
C01B C02E C01V 117.5(10) . . ?
C01V C02E C01N 120.9(10) . . ?
C01S C02F C00T 121.1(10) . . ?
C02O C02F C00T 120.3(11) . . ?
C02O C02F C01S 118.5(10) . . ?
C01A C02G C01P 120.6(10) . . ?
C01A C02G C02H 120.9(10) . . ?
C01P C02G C02H 118.6(11) . . ?
F00L C02H F00N 106.8(11) . . ?
F00L C02H F00P 108.5(12) . . ?
F00L C02H C02G 113.1(11) . . ?
F00N C02H C02G 111.6(11) . . ?
F00P C02H F00N 102.9(12) . . ?
F00P C02H C02G 113.2(11) . . ?
C026 C02I H02I 120.7 . . ?
C026 C02I C02S 118.5(11) . . ?
C02S C02I H02I 120.7 . . ?
C011 C02J H02J 120.4 . . ?
C024 C02J C011 119.2(12) . . ?
C024 C02J H02J 120.4 . . ?
C01H C02K C031 112.9(10) . . ?
C032 C02K C01H 109.6(11) . . ?
C032 C02K C031 106.6(13) . . ?
C032 C02K C036 107.9(15) . . ?
C036 C02K C01H 111.6(11) . . ?
C036 C02K C031 108.0(15) . . ?
F008 C02L F00K 106.5(11) . . ?
F008 C02L F00R 103.4(11) . . ?
F008 C02L C01R 116.2(10) . . ?
F00K C02L F00R 103.6(11) . . ?
F00K C02L C01R 114.1(11) . . ?
F00R C02L C01R 111.8(11) . . ?
F006 C02M C012 113.3(10) . . ?
F00B C02M F006 105.5(10) . . ?
F00B C02M F00I 106.1(10) . . ?
F00B C02M C012 112.8(10) . . ?
F00I C02M F006 106.4(10) . . ?
F00I C02M C012 112.1(10) . . ?
C027 C02N C02B 120.8(12) . . ?
C027 C02N H02N 119.6 . . ?
C02B C02N H02N 119.6 . . ?
C02F C02O H02O 119.6 . . ?
C02F C02O C02R 120.8(12) . . ?
C02R C02O H02O 119.6 . . ?
C01U B02P C00V 112.0(9) . . ?
C01X B02P C00V 102.4(8) . . ?
C01X B02P C01U 112.2(9) . . ?
C023 B02P C00V 113.9(9) . . ?
C023 B02P C01U 101.9(9) . . ?
C023 B02P C01X 114.8(9) . . ?
C01N C02Q H02A 109.5 . . ?
C01N C02Q H02C 109.5 . . ?
C01N C02Q H02D 109.5 . . ?
H02A C02Q H02C 109.5 . . ?
H02A C02Q H02D 109.5 . . ?
H02C C02Q H02D 109.5 . . ?
C02O C02R H02R 120.6 . . ?
C02T C02R C02O 118.8(12) . . ?
C02T C02R H02R 120.6 . . ?
C024 C02S C02I 120.8(12) . . ?
C024 C02S H02S 119.6 . . ?
C02I C02S H02S 119.6 . . ?
C01M C02T C02R 121.4(12) . . ?
C01M C02T H02T 119.3 . . ?
C02R C02T H02T 119.3 . . ?
C01Y C02U H02U 121.2 . . ?
C01Y C02U C030 117.6(16) . . ?
C030 C02U H02U 121.2 . . ?
C01N C02V H02E 109.5 . . ?
C01N C02V H02F 109.5 . . ?
C01N C02V H02G 109.5 . . ?
H02E C02V H02F 109.5 . . ?
H02E C02V H02G 109.5 . . ?
H02F C02V H02G 109.5 . . ?
C01Y C02W H02W 121.2 . . ?
C034 C02W C01Y 117.6(16) . . ?
C034 C02W H02W 121.2 . . ?
H02P C02X H02Q 107.7 . . ?
C033 C02X H02P 108.8 . . ?
C033 C02X H02Q 108.8 . . ?
C037 C02X H02P 108.8 . . ?
C037 C02X H02Q 108.8 . . ?
C037 C02X C033 113.6(18) . . ?
C01N C02Y H02H 109.5 . . ?
C01N C02Y H02K 109.5 . . ?
C01N C02Y H02L 109.5 . . ?
H02H C02Y H02K 109.5 . . ?
H02H C02Y H02L 109.5 . . ?
H02K C02Y H02L 109.5 . . ?
H02V C02Z H02X 109.5 . . ?
H02V C02Z H02Y 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
C033 C02Z H02V 109.5 . . ?
C033 C02Z H02X 109.5 . . ?
C033 C02Z H02Y 109.5 . . ?
C02U C030 H030 120.1 . . ?
C035 C030 C02U 119.8(17) . . ?
C035 C030 H030 120.1 . . ?
C02K C031 H03A 109.5 . . ?
C02K C031 H03B 109.5 . . ?
C02K C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02K C032 H03D 109.5 . . ?
C02K C032 H03E 109.5 . . ?
C02K C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02X C033 H03J 108.9 . . ?
C02X C033 H03K 108.9 . . ?
C02Z C033 C02X 113.2(17) . . ?
C02Z C033 H03J 108.9 . . ?
C02Z C033 H03K 108.9 . . ?
H03J C033 H03K 107.7 . . ?
C02W C034 H034 119.1 . . ?
C035 C034 C02W 122(2) . . ?
C035 C034 H034 119.1 . . ?
C030 C035 H035 119.5 . . ?
C034 C035 C030 121.1(18) . . ?
C034 C035 H035 119.5 . . ?
C02K C036 H03G 109.5 . . ?
C02K C036 H03H 109.5 . . ?
C02K C036 H03I 109.5 . . ?
H03G C036 H03H 109.5 . . ?
H03G C036 H03I 109.5 . . ?
H03H C036 H03I 109.5 . . ?
C02X C037 H03L 108.6 . . ?
C02X C037 H03M 108.6 . . ?
C02X C037 C038 114(2) . . ?
H03L C037 H03M 107.6 . . ?
C038 C037 H03L 108.6 . . ?
C038 C037 H03M 108.6 . . ?
C037 C038 H03N 109.5 . . ?
C037 C038 H03O 109.5 . . ?
C037 C038 H03P 109.5 . . ?
H03N C038 H03O 109.5 . . ?
H03N C038 H03P 109.5 . . ?
H03O C038 H03P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb01 N009 C00S C00X -170.0(8) . . . . ?
Sb01 N009 C00S C017 8.8(12) . . . . ?
Sb01 N009 C00Z C022 -10.8(13) . . . . ?
Sb01 N009 C00Z C02D 169.1(8) . . . . ?
Sb01 N00G C00T C01Y -135.4(9) . . . . ?
Sb01 N00G C00T C02F 43.0(12) . . . . ?
Sb01 N00G C022 C00Z 8.7(12) . . . . ?
Sb01 N00G C022 C01Z -162.4(9) . . . . ?
Sb01 N00M C017 C00S -8.8(11) . . . . ?
Sb01 N00M C017 C01V 167.3(8) . . . . ?
Sb01 N00M C02C C011 156.9(9) . . . . ?
Sb01 N00M C02C C01F -19.8(13) . . . . ?
F004 C021 C029 C013 41.1(15) . . . . ?
F004 C021 C029 C01E -143.1(10) . . . . ?
F005 C021 C029 C013 159.8(10) . . . . ?
F005 C021 C029 C01E -24.4(15) . . . . ?
F007 C01L C01Q C019 -75.0(15) . . . . ?
F007 C01L C01Q C02A 102.4(13) . . . . ?
N009 C00S C00X C01B 177.5(10) . . . . ?
N009 C00S C00X C01I -5.1(16) . . . . ?
N009 C00S C017 N00M 0.9(14) . . . . ?
N009 C00S C017 C01V -175.5(9) . . . . ?
N009 C00Z C022 N00G 0.2(15) . . . . ?
N009 C00Z C022 C01Z 171.2(10) . . . . ?
N009 C00Z C02D C01I 7.6(16) . . . . ?
N009 C00Z C02D C01W -174.8(10) . . . . ?
F00C C01L C01Q C019 163.4(11) . . . . ?
F00C C01L C01Q C02A -19.2(17) . . . . ?
F00E C01L C01Q C019 43.2(16) . . . . ?
F00E C01L C01Q C02A -139.4(11) . . . . ?
N00G C00T C01Y C02U -135.0(12) . . . . ?
N00G C00T C01Y C02W 51.4(16) . . . . ?
N00G C00T C02F C01S 31.7(16) . . . . ?
N00G C00T C02F C02O -145.5(11) . . . . ?
N00M C017 C01V C02E -179.4(10) . . . . ?
F00O C021 C029 C013 -80.7(13) . . . . ?
F00O C021 C029 C01E 95.1(13) . . . . ?
C00S N009 C00Z C022 -169.0(10) . . . . ?
C00S N009 C00Z C02D 10.9(15) . . . . ?
C00S C00X C01B C02E -0.8(17) . . . . ?
C00S C00X C01I C014 148.2(10) . . . . ?
C00S C00X C01I C01C -95.7(11) . . . . ?
C00S C00X C01I C02D 21.3(14) . . . . ?
C00S C017 C01V C02E -3.5(16) . . . . ?
C00T N00G C022 C00Z -136.9(11) . . . . ?
C00T N00G C022 C01Z 52.0(16) . . . . ?
C00T C01Y C02U C030 -175.7(12) . . . . ?
C00T C01Y C02W C034 175.1(12) . . . . ?
C00T C02F C02O C02R 175.0(11) . . . . ?
C00W C00Y C012 C018 3.7(16) . . . . ?
C00W C00Y C012 C02M -177.5(10) . . . . ?
C00X C00S C017 N00M 179.7(10) . . . . ?
C00X C00S C017 C01V 3.3(16) . . . . ?
C00X C01B C02E C01N -178.0(11) . . . . ?
C00X C01B C02E C01V 0.6(17) . . . . ?
C00X C01I C02D C00Z -22.5(15) . . . . ?
C00X C01I C02D C01W 160.0(11) . . . . ?
C00Y C00W C01D C00V -1.3(16) . . . . ?
C00Y C00W C025 F00J -127.1(12) . . . . ?
C00Y C00W C025 F00Q -10.9(15) . . . . ?
C00Y C00W C025 F01J 113.7(13) . . . . ?
C00Y C012 C018 C00V -2.0(17) . . . . ?
C00Y C012 C02M F006 13.8(16) . . . . ?
C00Y C012 C02M F00B -106.1(12) . . . . ?
C00Y C012 C02M F00I 134.2(11) . . . . ?
C00Z N009 C00S C00X -11.9(15) . . . . ?
C00Z N009 C00S C017 166.8(9) . . . . ?
C010 C013 C029 C01E 3.6(16) . . . . ?
C010 C013 C029 C021 179.2(10) . . . . ?
C010 C016 C01U C01E -0.2(16) . . . . ?
C010 C016 C01U B02P 170.7(10) . . . . ?
C011 C026 C02I C02S -2.5(17) . . . . ?
C013 C010 C016 C01U 1.1(17) . . . . ?
C013 C010 C028 F00D -160.5(10) . . . . ?
C013 C010 C028 F00H 80.2(13) . . . . ?
C013 C010 C028 F00U -40.7(15) . . . . ?
C014 C01I C02D C00Z -149.5(10) . . . . ?
C014 C01I C02D C01W 33.0(15) . . . . ?
C015 C01O C01T F003 -37.9(16) . . . . ?
C015 C01O C01T F00A 81.7(13) . . . . ?
C015 C01O C01T F00F -157.9(11) . . . . ?
C015 C01X B02P C00V 78.5(12) . . . . ?
C015 C01X B02P C01U -41.8(14) . . . . ?
C015 C01X B02P C023 -157.5(10) . . . . ?
C016 C010 C013 C029 -2.6(16) . . . . ?
C016 C010 C028 F00D 23.9(15) . . . . ?
C016 C010 C028 F00H -95.4(13) . . . . ?
C016 C010 C028 F00U 143.7(11) . . . . ?
C016 C01U B02P C00V 37.2(15) . . . . ?
C016 C01U B02P C01X 151.8(10) . . . . ?
C016 C01U B02P C023 -84.9(12) . . . . ?
C017 N00M C02C C011 -4.2(18) . . . . ?
C017 N00M C02C C01F 179.1(9) . . . . ?
C017 C00S C00X C01B -1.2(16) . . . . ?
C017 C00S C00X C01I 176.2(10) . . . . ?
C017 C01V C02E C01B 1.6(16) . . . . ?
C017 C01V C02E C01N -179.8(10) . . . . ?
C018 C00V C01D C00W 2.9(15) . . . . ?
C018 C00V B02P C01U -160.8(9) . . . . ?
C018 C00V B02P C01X 78.7(11) . . . . ?
C018 C00V B02P C023 -45.8(13) . . . . ?
C018 C012 C02M F006 -167.4(10) . . . . ?
C018 C012 C02M F00B 72.8(13) . . . . ?
C018 C012 C02M F00I -47.0(15) . . . . ?
C019 C01Q C02A C023 -1.8(18) . . . . ?
C019 C01R C020 C023 -0.8(16) . . . . ?
C019 C01R C02L F008 -45.4(16) . . . . ?
C019 C01R C02L F00K -170.0(11) . . . . ?
C019 C01R C02L F00R 73.0(14) . . . . ?
C01A C01O C01T F003 141.6(12) . . . . ?
C01A C01O C01T F00A -98.9(13) . . . . ?
C01A C01O C01T F00F 21.6(17) . . . . ?
C01A C02G C02H F00L -7.8(18) . . . . ?
C01A C02G C02H F00N -128.2(13) . . . . ?
C01A C02G C02H F00P 116.2(13) . . . . ?
C01B C00X C01I C014 -34.5(15) . . . . ?
C01B C00X C01I C01C 81.6(13) . . . . ?
C01B C00X C01I C02D -161.3(10) . . . . ?
C01C C01I C02D C00Z 93.5(12) . . . . ?
C01C C01I C02D C01W -84.0(13) . . . . ?
C01D C00V C018 C012 -1.3(15) . . . . ?
C01D C00V B02P C01U 28.4(14) . . . . ?
C01D C00V B02P C01X -92.0(11) . . . . ?
C01D C00V B02P C023 143.4(10) . . . . ?
C01D C00W C00Y C012 -2.1(15) . . . . ?
C01D C00W C025 F00J 55.7(14) . . . . ?
C01D C00W C025 F00Q 171.9(11) . . . . ?
C01D C00W C025 F01J -63.5(15) . . . . ?
C01E C01U B02P C00V -152.4(10) . . . . ?
C01E C01U B02P C01X -37.9(14) . . . . ?
C01E C01U B02P C023 85.4(12) . . . . ?
C01F C01G C02B C02N -3.3(18) . . . . ?
C01F C01K C027 C02N -3.9(18) . . . . ?
C01G C01F C01K C027 0.3(16) . . . . ?
C01G C01F C02C N00M 117.5(11) . . . . ?
C01G C01F C02C C011 -59.4(14) . . . . ?
C01G C02B C02N C027 -0.3(19) . . . . ?
C01H C01W C02D C00Z 0.0(18) . . . . ?
C01H C01W C02D C01I 177.5(11) . . . . ?
C01H C01Z C022 N00G 177.6(10) . . . . ?
C01H C01Z C022 C00Z 7.0(17) . . . . ?
C01I C00X C01B C02E -178.1(10) . . . . ?
C01K C01F C01G C02B 3.3(17) . . . . ?
C01K C01F C02C N00M -56.0(14) . . . . ?
C01K C01F C02C C011 127.1(11) . . . . ?
C01K C027 C02N C02B 4(2) . . . . ?
C01L C01Q C02A C023 -179.2(11) . . . . ?
C01M C01S C02F C00T -176.6(11) . . . . ?
C01M C01S C02F C02O 0.7(17) . . . . ?
C01O C015 C01X C01P 0.1(15) . . . . ?
C01O C015 C01X B02P -169.5(11) . . . . ?
C01O C01A C02G C01P -0.6(17) . . . . ?
C01O C01A C02G C02H 178.9(12) . . . . ?
C01P C01X B02P C00V -90.2(12) . . . . ?
C01P C01X B02P C01U 149.5(10) . . . . ?
C01P C01X B02P C023 33.8(14) . . . . ?
C01P C02G C02H F00L 171.7(11) . . . . ?
C01P C02G C02H F00N 51.2(16) . . . . ?
C01P C02G C02H F00P -64.3(16) . . . . ?
C01Q C019 C01R C020 1.0(16) . . . . ?
C01Q C019 C01R C02L -177.9(11) . . . . ?
C01R C019 C01Q C01L 177.7(11) . . . . ?
C01R C019 C01Q C02A 0.3(17) . . . . ?
C01R C020 C023 C02A -0.7(15) . . . . ?
C01R C020 C023 B02P 170.8(10) . . . . ?
C01S C01M C02T C02R -3.2(19) . . . . ?
C01S C02F C02O C02R -2.2(18) . . . . ?
C01U C01E C029 C013 -2.9(17) . . . . ?
C01U C01E C029 C021 -178.4(10) . . . . ?
C01W C01H C01Z C022 -1.9(16) . . . . ?
C01W C01H C02K C031 -162.5(14) . . . . ?
C01W C01H C02K C032 78.9(16) . . . . ?
C01W C01H C02K C036 -40.6(19) . . . . ?
C01X C015 C01O C01A 0.2(18) . . . . ?
C01X C015 C01O C01T 179.6(11) . . . . ?
C01X C01P C02G C01A 0.9(17) . . . . ?
C01X C01P C02G C02H -178.6(11) . . . . ?
C01Y C00T C02F C01S -149.8(11) . . . . ?
C01Y C00T C02F C02O 33.0(16) . . . . ?
C01Y C02U C030 C035 1(2) . . . . ?
C01Y C02W C034 C035 1(2) . . . . ?
C01Z C01H C01W C02D -1.5(18) . . . . ?
C01Z C01H C02K C031 15.6(18) . . . . ?
C01Z C01H C02K C032 -103.0(15) . . . . ?
C01Z C01H C02K C036 137.5(16) . . . . ?
C020 C01R C02L F008 135.8(12) . . . . ?
C020 C01R C02L F00K 11.1(17) . . . . ?
C020 C01R C02L F00R -105.9(13) . . . . ?
C020 C023 C02A C01Q 2.0(15) . . . . ?
C020 C023 B02P C00V 160.0(9) . . . . ?
C020 C023 B02P C01U -79.2(11) . . . . ?
C020 C023 B02P C01X 42.3(14) . . . . ?
C022 N00G C00T C01Y 8.6(17) . . . . ?
C022 N00G C00T C02F -172.9(10) . . . . ?
C022 C00Z C02D C01I -172.6(10) . . . . ?
C022 C00Z C02D C01W 5.0(16) . . . . ?
C025 C00W C00Y C012 -179.3(10) . . . . ?
C025 C00W C01D C00V 176.0(10) . . . . ?
C026 C011 C02C N00M 114.8(13) . . . . ?
C026 C011 C02C C01F -68.6(13) . . . . ?
C026 C011 C02J C024 0.0(17) . . . . ?
C026 C02I C02S C024 1.5(18) . . . . ?
C028 C010 C013 C029 -178.2(9) . . . . ?
C028 C010 C016 C01U 176.5(10) . . . . ?
C029 C01E C01U C016 1.1(15) . . . . ?
C029 C01E C01U B02P -169.9(10) . . . . ?
C02A C023 B02P C00V -29.1(14) . . . . ?
C02A C023 B02P C01U 91.7(11) . . . . ?
C02A C023 B02P C01X -146.7(10) . . . . ?
C02C N00M C017 C00S 153.3(11) . . . . ?
C02C N00M C017 C01V -30.6(17) . . . . ?
C02C C011 C026 C02I -178.2(10) . . . . ?
C02C C011 C02J C024 180.0(11) . . . . ?
C02C C01F C01G C02B -170.2(10) . . . . ?
C02C C01F C01K C027 173.7(10) . . . . ?
C02D C00Z C022 N00G -179.7(10) . . . . ?
C02D C00Z C022 C01Z -8.7(17) . . . . ?
C02F C00T C01Y C02U 46.6(16) . . . . ?
C02F C00T C01Y C02W -127.0(12) . . . . ?
C02F C02O C02R C02T 1.0(19) . . . . ?
C02G C01A C01O C015 0.1(18) . . . . ?
C02G C01A C01O C01T -179.4(11) . . . . ?
C02G C01P C01X C015 -0.6(15) . . . . ?
C02G C01P C01X B02P 168.9(10) . . . . ?
C02J C011 C026 C02I 1.8(16) . . . . ?
C02J C011 C02C N00M -65.2(16) . . . . ?
C02J C011 C02C C01F 111.4(12) . . . . ?
C02J C024 C02S C02I 0.2(19) . . . . ?
C02K C01H C01W C02D 176.7(11) . . . . ?
C02K C01H C01Z C022 179.9(11) . . . . ?
C02L C01R C020 C023 178.1(10) . . . . ?
C02M C012 C018 C00V 179.1(10) . . . . ?
C02O C02R C02T C01M 2(2) . . . . ?
B02P C00V C018 C012 -172.9(10) . . . . ?
B02P C00V C01D C00W 174.0(10) . . . . ?
B02P C023 C02A C01Q -169.4(10) . . . . ?
C02Q C01N C02E C01B -41.5(15) . . . . ?
C02Q C01N C02E C01V 139.9(12) . . . . ?
C02S C024 C02J C011 -1.0(19) . . . . ?
C02T C01M C01S C02F 2.0(18) . . . . ?
C02U C01Y C02W C034 1(2) . . . . ?
C02U C030 C035 C034 2(3) . . . . ?
C02V C01N C02E C01B -164.5(15) . . . . ?
C02V C01N C02E C01V 17.0(19) . . . . ?
C02W C01Y C02U C030 -2(2) . . . . ?
C02W C034 C035 C030 -3(3) . . . . ?
C02Y C01N C02E C01B 77.6(15) . . . . ?
C02Y C01N C02E C01V -101.0(13) . . . . ?
C033 C02X C037 C038 -177(2) . . . . ?
C037 C02X C033 C02Z -178.7(18) . . . . ?

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

data_LSbClB(ArF4)DMAP
_database_code_depnum_ccdc_archive 'CCDC 2220795'
loop_
_audit_author_name
_audit_author_address
LSbCl-BArF-DMAP
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H58 Cl N5 Sb, C32 H12 B F24'
_chemical_formula_sum            'C88 H70 B Cl F24 N5 Sb'
_chemical_formula_weight         1821.50
_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'
F F 0.0583 0.0400 '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'
Sb Sb 0.1003 4.6759 '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                   16.8928(7)
_cell_length_b                   17.0063(8)
_cell_length_c                   19.8764(9)
_cell_angle_alpha                84.139(2)
_cell_angle_beta                 74.036(2)
_cell_angle_gamma                66.218(2)
_cell_volume                     5023.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      53.66
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1028 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.9058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            107781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.155
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13739
_reflns_number_total             18455
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         18455
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+19.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C032 \\sim C03D \\sim C03E \\sim C03F \\sim C030 \\sim C02D \\sim C02R \\sim
C034 \\sim C037 \\sim C02W \\sim C02L \\sim C028: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
3. Others
 Fixed Sof: F4(0.5) F5(0.5) F18(0.5) F7(0.5) F3(0.5) F1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Y(H00Y), C012(H012), C013(H013), C015(H015), C017(H017),
 C018(H018), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01L(H01L),
 C01M(H01M), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C021(H021), C022(H022), C023(H023), C024(H024), C027(H027),
 C02B(H02B), C02E(H02E), C02L(H02L), C02M(H02), C02N(H02N), C02Q(H02Q),
 C02R(H02R), C02W(H02Y), C02X(H1), C030(H030), C032(H032), C034(H034),
 C037(H037), C03D(H03J), C03E(H03K), C03F(H03L)
4.b Idealised Me refined as rotating group:
 C02F(H02A,H02C,H02D), C02I(H02F,H02G,H02H), C02P(H02I,H02J,H02K), C02S(H02M,
 H02O,H02P), C02T(H02S,H02T,H02U), C02U(H02V,H02W,H02X), C02Y(H02Z,H,HA),
 C035(H03A,H03B,H03C), C036(H03D,H03E,H03F), C03B(H03G,H03H,H03I)
;
_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
Sb01 Sb 0.53195(2) 0.86945(3) 0.13622(2) 0.03435(15) Uani 1 1 d . . . . .
Cl02 Cl 0.53656(12) 1.01059(11) 0.09717(9) 0.0498(4) Uani 1 1 d . . . . .
F003 F 0.5446(2) 0.3486(3) 0.5467(2) 0.0502(8) Uani 1 1 d . U . . .
F004 F 0.4478(2) 0.3823(3) 0.6451(2) 0.0463(8) Uani 1 1 d . U . . .
F005 F 0.4941(2) 0.4761(3) 0.5889(2) 0.0476(8) Uani 1 1 d . U . . .
F006 F 0.3144(3) 0.4402(3) 0.3408(2) 0.0494(8) Uani 1 1 d . U . . .
F007 F 0.4131(3) 0.3239(3) 0.3674(2) 0.0516(8) Uani 1 1 d . U . . .
F008 F 0.2736(2) 0.3499(3) 0.4101(2) 0.0473(8) Uani 1 1 d . U . . .
F009 F 0.3699(3) 0.7936(3) 0.5495(2) 0.0545(8) Uani 1 1 d . U . . .
F00A F 0.1408(3) 0.4435(3) 0.8265(2) 0.0622(10) Uani 1 1 d . U . . .
F00B F -0.0010(3) 0.4855(3) 0.8663(2) 0.0579(9) Uani 1 1 d . U . . .
F00C F 0.0603(3) 0.5758(3) 0.8501(2) 0.0631(9) Uani 1 1 d . U . . .
N00D N 0.6656(3) 0.8094(3) 0.0824(3) 0.0339(6) Uani 1 1 d . U . . .
N00E N 0.5328(3) 0.8297(4) 0.0273(3) 0.0404(6) Uani 1 1 d . U . . .
F00F F -0.1715(3) 0.8611(3) 0.5683(2) 0.0680(10) Uani 1 1 d . U . . .
F00G F -0.1714(3) 0.7523(3) 0.5272(3) 0.0657(10) Uani 1 1 d . U . . .
F00H F -0.1015(3) 0.4296(3) 0.6760(3) 0.0640(9) Uani 1 1 d . U . . .
N00I N 0.6130(3) 0.8620(3) 0.2143(3) 0.0342(6) Uani 1 1 d . U . . .
F00J F 0.2248(3) 0.7877(3) 0.3443(2) 0.0682(9) Uani 1 1 d . U . . .
F00K F -0.0914(3) 0.5038(3) 0.5860(3) 0.0657(9) Uani 1 1 d . U . . .
F00L F -0.1740(3) 0.8590(4) 0.4603(3) 0.0781(11) Uani 1 1 d . U . . .
F00M F 0.3250(3) 0.8672(3) 0.6438(2) 0.0640(9) Uani 1 1 d . U . . .
C00O C 0.2468(4) 0.5464(5) 0.5432(3) 0.0389(6) Uani 1 1 d . U . . .
N00P N 0.5576(4) 0.7158(4) 0.1667(3) 0.0461(8) Uani 1 1 d . U . . .
C00Q C 0.6885(4) 0.7898(4) 0.0121(3) 0.0351(6) Uani 1 1 d . U . . .
F00R F 0.3985(3) 0.7295(4) 0.6417(3) 0.0720(10) Uani 1 1 d . U . . .
C00S C 0.0952(4) 0.5778(5) 0.6343(4) 0.0410(6) Uani 1 1 d . U . . .
C00T C 0.0476(4) 0.5395(5) 0.6116(4) 0.0426(7) Uani 1 1 d . U . . .
H00T H 0.045280 0.545325 0.564052 0.051 Uiso 1 1 calc R U . . .
C00U C 0.0034(5) 0.4930(5) 0.6564(4) 0.0467(6) Uani 1 1 d . U . . .
C00V C 0.6191(4) 0.7977(4) -0.0183(3) 0.0369(6) Uani 1 1 d . U . . .
C00W C 0.7220(4) 0.7539(4) -0.1311(3) 0.0368(6) Uani 1 1 d . U . . .
C00X C 0.7750(4) 0.7628(4) -0.0299(3) 0.0357(6) Uani 1 1 d . U . . .
C00Y C 0.2561(4) 0.5032(4) 0.4829(3) 0.0387(6) Uani 1 1 d . U . . .
H00Y H 0.209100 0.524383 0.459971 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.4846(4) 0.8844(4) 0.3100(3) 0.0366(6) Uani 1 1 d . U . . .
C010 C 0.7421(4) 0.7316(5) -0.2086(3) 0.0395(7) Uani 1 1 d . U . . .
F011 F 0.0114(3) 0.3830(3) 0.5910(3) 0.0736(10) Uani 1 1 d . U . . .
C012 C 0.4028(4) 0.4001(5) 0.4862(3) 0.0396(7) Uani 1 1 d . U . . .
H012 H 0.455171 0.351285 0.467139 0.048 Uiso 1 1 calc R U . . .
C013 C 0.6361(4) 0.7813(4) -0.0886(3) 0.0362(7) Uani 1 1 d . U . . .
H013 H 0.587942 0.788985 -0.107885 0.043 Uiso 1 1 calc R U . . .
C014 C 0.5820(4) 0.8486(4) 0.2808(3) 0.0344(6) Uani 1 1 d . U . . .
C015 C 0.3191(4) 0.5124(4) 0.5727(4) 0.0388(6) Uani 1 1 d . U . . .
H015 H 0.315620 0.539058 0.613748 0.047 Uiso 1 1 calc R U . . .
C016 C 0.7303(4) 0.8150(4) 0.1107(3) 0.0346(6) Uani 1 1 d . U . . .
C017 C 0.4437(4) 0.8390(4) 0.3590(3) 0.0378(7) Uani 1 1 d . U . . .
H017 H 0.479456 0.786124 0.376213 0.045 Uiso 1 1 calc R U . . .
C018 C 0.0969(4) 0.5657(5) 0.7041(4) 0.0420(7) Uani 1 1 d . U . . .
H018 H 0.129011 0.590039 0.721707 0.050 Uiso 1 1 calc R U . . .
C019 C 0.3315(4) 0.4311(5) 0.4558(4) 0.0401(6) Uani 1 1 d . U . . .
C01A C 0.6399(4) 0.7946(4) 0.3256(3) 0.0337(6) Uani 1 1 d . U . . .
C01B C 0.0531(5) 0.5193(5) 0.7493(4) 0.0459(6) Uani 1 1 d . U . . .
C01C C 0.7904(4) 0.7440(4) -0.0998(3) 0.0362(7) Uani 1 1 d . U . . .
H01C H 0.850363 0.723494 -0.127932 0.043 Uiso 1 1 calc R U . . .
C01D C 0.7057(4) 0.7140(4) 0.3027(3) 0.0336(7) Uani 1 1 d . U . . .
H01D H 0.714404 0.693517 0.257440 0.040 Uiso 1 1 calc R U . . .
C01E C 0.0051(5) 0.4836(5) 0.7255(4) 0.0458(7) Uani 1 1 d . U . . .
H01E H -0.026187 0.453192 0.756442 0.055 Uiso 1 1 calc R U . . .
C01F C 0.7632(4) 0.8550(4) 0.2114(3) 0.0360(7) Uani 1 1 d . U . . .
H01F H 0.742852 0.877160 0.257778 0.043 Uiso 1 1 calc R U . . .
F01G F 0.1801(4) 0.7178(4) 0.2947(3) 0.0807(11) Uani 1 1 d . U . . .
C01H C 0.9195(4) 0.8430(5) 0.2077(3) 0.0412(7) Uani 1 1 d . U . . .
C01I C 0.8538(4) 0.7495(4) 0.0010(3) 0.0365(6) Uani 1 1 d . U . . .
C01J C 0.1002(4) 0.6836(5) 0.5213(4) 0.0447(6) Uani 1 1 d . U . . .
C01K C 0.7041(4) 0.8429(4) 0.1801(3) 0.0348(6) Uani 1 1 d . U . . .
C01L C 0.3512(4) 0.8700(4) 0.3831(3) 0.0398(8) Uani 1 1 d . U . . .
H01L H 0.323730 0.837740 0.415722 0.048 Uiso 1 1 calc R U . . .
C01M C 0.1462(5) 0.7030(5) 0.4570(4) 0.0474(7) Uani 1 1 d . U . . .
H01M H 0.209736 0.677680 0.444398 0.057 Uiso 1 1 calc R U . . .
C01N C 0.4650(4) 0.8119(5) 0.0249(4) 0.0467(6) Uani 1 1 d . U . . .
C01O C 0.8196(4) 0.7915(4) 0.0729(3) 0.0357(6) Uani 1 1 d . U . . .
C01P C 0.1667(4) 0.6967(5) 0.6193(4) 0.0448(6) Uani 1 1 d . U . . .
C01Q C 0.8516(4) 0.8342(4) 0.1742(3) 0.0379(6) Uani 1 1 d . U . . .
C01R C 0.2434(5) 0.7149(5) 0.6039(4) 0.0462(7) Uani 1 1 d . U . . .
H01R H 0.294364 0.680475 0.569567 0.055 Uiso 1 1 calc R U . . .
C01S C 0.4704(4) 0.4123(5) 0.5803(4) 0.0427(7) Uani 1 1 d . U . . .
C01T C 0.0077(5) 0.7216(5) 0.5356(4) 0.0476(7) Uani 1 1 d . U . . .
H01T H -0.026275 0.709133 0.578801 0.057 Uiso 1 1 calc R U . . .
C01U C 0.3960(4) 0.4420(5) 0.5454(4) 0.0397(6) Uani 1 1 d . U . . .
C01V C 0.7471(4) 0.6926(4) 0.4118(3) 0.0353(7) Uani 1 1 d . U . . .
H01V H 0.784387 0.658134 0.440697 0.042 Uiso 1 1 calc R U . . .
C01W C 0.6373(5) 0.6483(5) 0.1536(4) 0.0462(8) Uani 1 1 d . U . . .
H01W H 0.689406 0.658757 0.130632 0.055 Uiso 1 1 calc R U . . .
C01X C 0.8783(4) 0.8008(4) 0.1063(3) 0.0370(7) Uani 1 1 d . U . . .
H01X H 0.939484 0.783540 0.081576 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.6266(4) 0.8215(4) 0.3928(3) 0.0344(7) Uani 1 1 d . U . . .
H01Y H 0.579554 0.874784 0.410063 0.041 Uiso 1 1 calc R U . . .
C01Z C -0.0439(5) 0.4525(5) 0.6285(4) 0.0548(7) Uani 1 1 d . U . . .
N020 N 0.5791(4) 0.4651(4) 0.2232(3) 0.0531(8) Uani 1 1 d . U . . .
C021 C 0.6810(4) 0.7720(4) 0.4354(3) 0.0353(7) Uani 1 1 d . U . . .
H021 H 0.672868 0.792501 0.480502 0.042 Uiso 1 1 calc R U . . .
C022 C 0.7584(4) 0.6637(4) 0.3458(3) 0.0349(7) Uani 1 1 d . U . . .
H022 H 0.802960 0.608677 0.329962 0.042 Uiso 1 1 calc R U . . .
C023 C 0.4311(4) 0.9642(4) 0.2874(3) 0.0396(7) Uani 1 1 d . U . . .
H023 H 0.457945 0.996410 0.254279 0.048 Uiso 1 1 calc R U . . .
C024 C 0.0099(5) 0.7940(5) 0.4260(4) 0.0511(7) Uani 1 1 d . U . . .
H024 H -0.020562 0.829762 0.393482 0.061 Uiso 1 1 calc R U . . .
C025 C 0.1021(5) 0.7584(5) 0.4102(4) 0.0524(7) Uani 1 1 d . U . . .
C026 C 0.2491(5) 0.7799(5) 0.6357(4) 0.0497(7) Uani 1 1 d . U . . .
C027 C 0.4888(5) 0.6169(5) 0.2170(4) 0.0484(8) Uani 1 1 d . U . . .
H027 H 0.435123 0.608562 0.238337 0.058 Uiso 1 1 calc R U . . .
C028 C 0.4722(5) 0.7387(5) -0.0129(4) 0.0483(7) Uani 1 1 d . U . . .
C029 C -0.0374(5) 0.7766(5) 0.4904(4) 0.0523(7) Uani 1 1 d . U . . .
C02A C 0.3337(4) 0.3867(5) 0.3941(4) 0.0438(7) Uani 1 1 d . U . . .
C02B C 0.2995(4) 0.9475(4) 0.3597(3) 0.0416(8) Uani 1 1 d . U . . .
H02B H 0.236128 0.968063 0.375398 0.050 Uiso 1 1 calc R U . . .
C02C C 0.0621(5) 0.5061(5) 0.8227(4) 0.0519(7) Uani 1 1 d . U . . .
C02D C 0.3765(5) 0.8660(6) 0.0689(4) 0.0530(7) Uani 1 1 d . U . . .
C02E C 0.4858(5) 0.6977(5) 0.1983(4) 0.0474(8) Uani 1 1 d . U . . .
H02E H 0.428877 0.744186 0.208343 0.057 Uiso 1 1 calc R U . . .
C02F C 0.6619(4) 0.7817(5) -0.2383(3) 0.0439(12) Uani 1 1 d . U . . .
H02A H 0.642485 0.843315 -0.230039 0.066 Uiso 1 1 calc R U . . .
H02C H 0.612774 0.763624 -0.215318 0.066 Uiso 1 1 calc R U . . .
H02D H 0.678722 0.770498 -0.288755 0.066 Uiso 1 1 calc R U . . .
F02G F 0.1063(4) 0.8442(4) 0.3101(3) 0.0848(12) Uani 1 1 d . U . . .
C02H C 0.5720(5) 0.5462(5) 0.2045(4) 0.0494(7) Uani 1 1 d . U . . .
C02I C 0.9030(4) 0.6526(4) 0.0103(3) 0.0412(11) Uani 1 1 d . U . . .
H02F H 0.861486 0.629879 0.041907 0.062 Uiso 1 1 calc R U . . .
H02G H 0.953187 0.642531 0.030274 0.062 Uiso 1 1 calc R U . . .
H02H H 0.925585 0.623432 -0.035239 0.062 Uiso 1 1 calc R U . . .
B02J B 0.1538(5) 0.6253(6) 0.5790(4) 0.0419(5) Uani 1 1 d . U . . .
C02K C 0.1558(6) 0.7757(6) 0.3423(4) 0.0614(8) Uani 1 1 d . U . . .
C02L C 0.5381(5) 0.6569(5) -0.0076(4) 0.0495(8) Uani 1 1 d . U . . .
H02L H 0.580910 0.649789 0.017515 0.059 Uiso 1 1 calc R U . . .
C02M C 0.0945(5) 0.7517(5) 0.6691(4) 0.0486(7) Uani 1 1 d . U . . .
H02 H 0.040108 0.743218 0.681877 0.058 Uiso 1 1 calc R U . . .
C02N C 0.6473(5) 0.5656(5) 0.1716(4) 0.0477(8) Uani 1 1 d . U . . .
H02N H 0.705421 0.520871 0.161926 0.057 Uiso 1 1 calc R U . . .
C02O C -0.1362(5) 0.8126(6) 0.5096(4) 0.0599(8) Uani 1 1 d . U . . .
C02P C 0.9189(4) 0.7844(5) -0.0486(3) 0.0411(11) Uani 1 1 d . U . . .
H02I H 0.938865 0.757269 -0.094834 0.062 Uiso 1 1 calc R U . . .
H02J H 0.970791 0.771568 -0.030029 0.062 Uiso 1 1 calc R U . . .
H02K H 0.888713 0.846764 -0.052851 0.062 Uiso 1 1 calc R U . . .
C02Q C 0.3388(4) 0.9958(5) 0.3136(3) 0.0419(8) Uani 1 1 d . U . . .
H02Q H 0.302618 1.050712 0.299743 0.050 Uiso 1 1 calc R U . . .
C02R C 0.4105(5) 0.7468(6) -0.0498(4) 0.0504(8) Uani 1 1 d . U . . .
H02R H 0.365340 0.801662 -0.053787 0.060 Uiso 1 1 calc R U . . .
C02S C 0.8225(4) 0.7498(5) -0.2532(3) 0.0438(12) Uani 1 1 d . U . . .
H02M H 0.832871 0.735560 -0.302228 0.066 Uiso 1 1 calc R U . . .
H02O H 0.875726 0.714774 -0.236745 0.066 Uiso 1 1 calc R U . . .
H02P H 0.810245 0.810815 -0.249042 0.066 Uiso 1 1 calc R U . . .
C02T C 0.8743(5) 0.9023(5) 0.2710(4) 0.0449(11) Uani 1 1 d . U . . .
H02S H 0.832964 0.957782 0.258051 0.067 Uiso 1 1 calc R U . . .
H02T H 0.919620 0.911043 0.287663 0.067 Uiso 1 1 calc R U . . .
H02U H 0.840856 0.876599 0.308200 0.067 Uiso 1 1 calc R U . . .
C02U C 0.7652(5) 0.6357(5) -0.2156(4) 0.0465(12) Uani 1 1 d . U . . .
H02V H 0.713359 0.622582 -0.190344 0.070 Uiso 1 1 calc R U . . .
H02W H 0.816024 0.602426 -0.195851 0.070 Uiso 1 1 calc R U . . .
H02X H 0.780940 0.620443 -0.265188 0.070 Uiso 1 1 calc R U . . .
C02W C 0.5405(5) 0.5871(6) -0.0387(4) 0.0517(8) Uani 1 1 d . U . . .
H02Y H 0.585189 0.531731 -0.035405 0.062 Uiso 1 1 calc R U . . .
C02X C 0.1778(5) 0.8315(5) 0.6854(4) 0.0511(7) Uani 1 1 d . U . . .
H1 H 0.181837 0.875138 0.708865 0.061 Uiso 1 1 calc R U . . .
C02Y C 0.9750(5) 0.7525(5) 0.2293(4) 0.0488(12) Uani 1 1 d . U . . .
H02Z H 0.934739 0.726376 0.257741 0.073 Uiso 1 1 calc R U . . .
H H 1.013640 0.756207 0.256619 0.073 Uiso 1 1 calc R U . . .
HA H 1.011967 0.717190 0.187329 0.073 Uiso 1 1 calc R U . . .
C02Z C 0.0989(5) 0.8177(5) 0.7005(4) 0.0534(7) Uani 1 1 d . U . . .
C030 C 0.3542(5) 0.9531(6) 0.0778(4) 0.0571(9) Uani 1 1 d . U . . .
H030 H 0.394092 0.978765 0.052670 0.068 Uiso 1 1 calc R U . . .
C031 C 0.3331(5) 0.7938(5) 0.6174(4) 0.0545(7) Uani 1 1 d . U . . .
C032 C 0.3170(5) 0.8274(6) 0.1047(4) 0.0568(9) Uani 1 1 d . U . . .
H032 H 0.330899 0.768416 0.097710 0.068 Uiso 1 1 calc R U . . .
C034 C 0.4140(5) 0.6755(5) -0.0808(4) 0.0522(8) Uani 1 1 d . U . . .
H034 H 0.371489 0.681987 -0.105977 0.063 Uiso 1 1 calc R U . . .
C035 C 0.6672(5) 0.3963(6) 0.2189(4) 0.0594(13) Uani 1 1 d . U . . .
H03A H 0.702369 0.387581 0.169983 0.089 Uiso 1 1 calc R U . . .
H03B H 0.660025 0.343040 0.236867 0.089 Uiso 1 1 calc R U . . .
H03C H 0.698138 0.412089 0.246882 0.089 Uiso 1 1 calc R U . . .
C036 C 0.9820(5) 0.8786(5) 0.1552(4) 0.0459(11) Uani 1 1 d . U . . .
H03D H 1.017294 0.837869 0.116129 0.069 Uiso 1 1 calc R U . . .
H03E H 1.022274 0.886959 0.178402 0.069 Uiso 1 1 calc R U . . .
H03F H 0.946297 0.933745 0.137464 0.069 Uiso 1 1 calc R U . . .
C037 C 0.4769(5) 0.5978(6) -0.0754(4) 0.0527(8) Uani 1 1 d . U . . .
H037 H 0.478514 0.549378 -0.096664 0.063 Uiso 1 1 calc R U . . .
C03B C 0.5001(5) 0.4483(6) 0.2611(4) 0.0569(13) Uani 1 1 d . U . . .
H03G H 0.479485 0.471453 0.308811 0.085 Uiso 1 1 calc R U . . .
H03H H 0.515508 0.386188 0.262835 0.085 Uiso 1 1 calc R U . . .
H03I H 0.452416 0.476008 0.236987 0.085 Uiso 1 1 calc R U . . .
C03D C 0.2372(5) 0.8785(6) 0.1505(4) 0.0608(9) Uani 1 1 d . U . . .
H03J H 0.197028 0.853374 0.176226 0.073 Uiso 1 1 calc R U . . .
C03E C 0.2167(5) 0.9595(6) 0.1587(4) 0.0626(9) Uani 1 1 d . U . . .
H03K H 0.161095 0.991984 0.189798 0.075 Uiso 1 1 calc R U . . .
C03F C 0.2738(5) 1.0027(6) 0.1233(4) 0.0612(9) Uani 1 1 d . U . . .
H03L H 0.257388 1.062196 0.130511 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0157(5) 0.8792(6) 0.7468(5) 0.0614(8) Uani 1 1 d . U . . .
F4 F -0.0007(6) 0.9604(6) 0.7351(5) 0.0658(11) Uani 0.5 1 d . U P A 1
F5 F 0.0331(6) 0.8760(7) 0.8158(5) 0.0681(11) Uani 0.5 1 d . U P A 1
F18 F 0.0231(6) 0.9352(7) 0.7808(6) 0.0655(11) Uani 0.5 1 d . U P A 2
F7 F -0.0600(6) 0.9141(6) 0.7061(5) 0.0685(11) Uani 0.5 1 d . U P A 2
F3 F -0.0293(7) 0.8429(7) 0.7935(6) 0.0660(12) Uani 0.5 1 d . U P A 2
F1 F -0.0512(7) 0.8539(7) 0.7696(5) 0.0640(11) Uani 0.5 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl02 2.4712(19) . ?
Sb01 N00D 2.078(5) . ?
Sb01 N00E 2.328(5) . ?
Sb01 N00I 2.299(5) . ?
Sb01 N00P 2.508(6) . ?
F003 C01S 1.335(8) . ?
F004 C01S 1.347(8) . ?
F005 C01S 1.339(8) . ?
F006 C02A 1.345(8) . ?
F007 C02A 1.338(8) . ?
F008 C02A 1.348(8) . ?
F009 C031 1.322(9) . ?
F00A C02C 1.343(9) . ?
F00B C02C 1.321(9) . ?
F00C C02C 1.342(9) . ?
N00D C00Q 1.381(8) . ?
N00D C016 1.399(7) . ?
N00E C00V 1.406(8) . ?
N00E C01N 1.310(9) . ?
F00F C02O 1.346(10) . ?
F00G C02O 1.354(10) . ?
F00H C01Z 1.310(9) . ?
N00I C014 1.314(8) . ?
N00I C01K 1.415(8) . ?
F00J C02K 1.274(9) . ?
F00K C01Z 1.333(9) . ?
F00L C02O 1.330(9) . ?
F00M C031 1.345(9) . ?
C00O C00Y 1.409(9) . ?
C00O C015 1.387(9) . ?
C00O B02J 1.630(10) . ?
N00P C01W 1.350(9) . ?
N00P C02E 1.342(9) . ?
C00Q C00V 1.414(8) . ?
C00Q C00X 1.382(8) . ?
F00R C031 1.363(10) . ?
C00S C00T 1.399(8) . ?
C00S C018 1.389(9) . ?
C00S B02J 1.645(10) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.394(10) . ?
C00U C01E 1.372(10) . ?
C00U C01Z 1.477(10) . ?
C00V C013 1.381(9) . ?
C00W C010 1.537(8) . ?
C00W C013 1.378(8) . ?
C00W C01C 1.402(8) . ?
C00X C01C 1.387(9) . ?
C00X C01I 1.543(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.384(9) . ?
C00Z C014 1.468(8) . ?
C00Z C017 1.390(9) . ?
C00Z C023 1.403(9) . ?
C010 C02F 1.523(9) . ?
C010 C02S 1.531(9) . ?
C010 C02U 1.529(10) . ?
F011 C01Z 1.317(9) . ?
C012 H012 0.9500 . ?
C012 C019 1.384(9) . ?
C012 C01U 1.390(9) . ?
C013 H013 0.9500 . ?
C014 C01A 1.477(8) . ?
C015 H015 0.9500 . ?
C015 C01U 1.381(9) . ?
C016 C01K 1.396(8) . ?
C016 C01O 1.396(8) . ?
C017 H017 0.9500 . ?
C017 C01L 1.387(9) . ?
C018 H018 0.9500 . ?
C018 C01B 1.392(10) . ?
C019 C02A 1.489(9) . ?
C01A C01D 1.395(9) . ?
C01A C01Y 1.386(8) . ?
C01B C01E 1.384(9) . ?
C01B C02C 1.492(10) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C022 1.384(9) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01K 1.400(8) . ?
C01F C01Q 1.387(9) . ?
F01G C02K 1.297(10) . ?
C01H C01Q 1.536(9) . ?
C01H C02T 1.514(9) . ?
C01H C02Y 1.534(10) . ?
C01H C036 1.533(10) . ?
C01I C01O 1.519(9) . ?
C01I C02I 1.536(9) . ?
C01I C02P 1.531(9) . ?
C01J C01M 1.386(10) . ?
C01J C01T 1.384(10) . ?
C01J B02J 1.654(11) . ?
C01L H01L 0.9500 . ?
C01L C02B 1.373(9) . ?
C01M H01M 0.9500 . ?
C01M C025 1.394(11) . ?
C01N C028 1.467(11) . ?
C01N C02D 1.476(10) . ?
C01O C01X 1.400(8) . ?
C01P C01R 1.397(9) . ?
C01P B02J 1.634(10) . ?
C01P C02M 1.395(10) . ?
C01Q C01X 1.402(9) . ?
C01R H01R 0.9500 . ?
C01R C026 1.377(10) . ?
C01S C01U 1.488(9) . ?
C01T H01T 0.9500 . ?
C01T C029 1.375(10) . ?
C01V H01V 0.9500 . ?
C01V C021 1.384(9) . ?
C01V C022 1.384(9) . ?
C01W H01W 0.9500 . ?
C01W C02N 1.369(11) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.388(8) . ?
N020 C02H 1.358(10) . ?
N020 C035 1.462(10) . ?
N020 C03B 1.463(9) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C02Q 1.387(9) . ?
C024 H024 0.9500 . ?
C024 C025 1.380(10) . ?
C024 C029 1.383(11) . ?
C025 C02K 1.480(11) . ?
C026 C02X 1.367(10) . ?
C026 C031 1.472(9) . ?
C027 H027 0.9500 . ?
C027 C02E 1.371(11) . ?
C027 C02H 1.410(11) . ?
C028 C02L 1.403(11) . ?
C028 C02R 1.388(10) . ?
C029 C02O 1.476(11) . ?
C02B H02B 0.9500 . ?
C02B C02Q 1.381(10) . ?
C02D C030 1.391(12) . ?
C02D C032 1.410(11) . ?
C02E H02E 0.9500 . ?
C02F H02A 0.9800 . ?
C02F H02C 0.9800 . ?
C02F H02D 0.9800 . ?
F02G C02K 1.350(10) . ?
C02H C02N 1.411(10) . ?
C02I H02F 0.9800 . ?
C02I H02G 0.9800 . ?
C02I H02H 0.9800 . ?
C02L H02L 0.9500 . ?
C02L C02W 1.375(11) . ?
C02M H02 0.9500 . ?
C02M C02Z 1.374(10) . ?
C02N H02N 0.9500 . ?
C02P H02I 0.9800 . ?
C02P H02J 0.9800 . ?
C02P H02K 0.9800 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C034 1.388(11) . ?
C02S H02M 0.9800 . ?
C02S H02O 0.9800 . ?
C02S H02P 0.9800 . ?
C02T H02S 0.9800 . ?
C02T H02T 0.9800 . ?
C02T H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02U H02X 0.9800 . ?
C02W H02Y 0.9500 . ?
C02W C037 1.402(10) . ?
C02X H1 0.9500 . ?
C02X C02Z 1.392(10) . ?
C02Y H02Z 0.9800 . ?
C02Y H 0.9800 . ?
C02Y HA 0.9800 . ?
C02Z C3 1.488(10) . ?
C030 H030 0.9500 . ?
C030 C03F 1.390(10) . ?
C032 H032 0.9500 . ?
C032 C03D 1.395(10) . ?
C034 H034 0.9500 . ?
C034 C037 1.337(11) . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C037 H037 0.9500 . ?
C03B H03G 0.9800 . ?
C03B H03H 0.9800 . ?
C03B H03I 0.9800 . ?
C03D H03J 0.9500 . ?
C03D C03E 1.293(12) . ?
C03E H03K 0.9500 . ?
C03E C03F 1.434(13) . ?
C03F H03L 0.9500 . ?
C3 F4 1.303(13) . ?
C3 F5 1.472(14) . ?
C3 F18 1.286(12) . ?
C3 F7 1.581(14) . ?
C3 F3 1.301(14) . ?
C3 F1 1.319(13) . ?

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
Cl02 Sb01 N00P 169.56(14) . . ?
N00D Sb01 Cl02 89.73(16) . . ?
N00D Sb01 N00E 73.57(18) . . ?
N00D Sb01 N00I 74.32(18) . . ?
N00D Sb01 N00P 80.0(2) . . ?
N00E Sb01 Cl02 94.75(15) . . ?
N00E Sb01 N00P 84.03(19) . . ?
N00I Sb01 Cl02 89.50(14) . . ?
N00I Sb01 N00E 147.58(18) . . ?
N00I Sb01 N00P 86.10(18) . . ?
C00Q N00D Sb01 120.3(4) . . ?
C00Q N00D C016 118.5(5) . . ?
C016 N00D Sb01 118.0(4) . . ?
C00V N00E Sb01 112.6(4) . . ?
C01N N00E Sb01 116.3(4) . . ?
C01N N00E C00V 126.4(6) . . ?
C014 N00I Sb01 119.5(4) . . ?
C014 N00I C01K 125.3(5) . . ?
C01K N00I Sb01 111.5(4) . . ?
C00Y C00O B02J 121.7(6) . . ?
C015 C00O C00Y 115.3(6) . . ?
C015 C00O B02J 122.8(6) . . ?
C01W N00P Sb01 126.1(5) . . ?
C02E N00P Sb01 117.8(5) . . ?
C02E N00P C01W 116.1(7) . . ?
N00D C00Q C00V 117.8(5) . . ?
N00D C00Q C00X 123.7(5) . . ?
C00X C00Q C00V 118.5(5) . . ?
C00T C00S B02J 121.3(6) . . ?
C018 C00S C00T 115.9(6) . . ?
C018 C00S B02J 122.5(5) . . ?
C00S C00T H00T 118.9 . . ?
C00U C00T C00S 122.2(7) . . ?
C00U C00T H00T 118.9 . . ?
C00T C00U C01Z 119.3(7) . . ?
C01E C00U C00T 120.3(6) . . ?
C01E C00U C01Z 120.4(7) . . ?
N00E C00V C00Q 114.7(5) . . ?
C013 C00V N00E 123.8(5) . . ?
C013 C00V C00Q 121.4(6) . . ?
C013 C00W C010 121.2(5) . . ?
C013 C00W C01C 117.1(6) . . ?
C01C C00W C010 121.6(5) . . ?
C00Q C00X C01C 118.9(5) . . ?
C00Q C00X C01I 120.7(5) . . ?
C01C C00X C01I 120.4(5) . . ?
C00O C00Y H00Y 118.9 . . ?
C019 C00Y C00O 122.2(6) . . ?
C019 C00Y H00Y 118.9 . . ?
C017 C00Z C014 120.6(6) . . ?
C017 C00Z C023 118.9(6) . . ?
C023 C00Z C014 120.4(6) . . ?
C02F C010 C00W 111.6(5) . . ?
C02F C010 C02S 108.5(6) . . ?
C02F C010 C02U 108.4(6) . . ?
C02S C010 C00W 111.7(5) . . ?
C02U C010 C00W 109.0(6) . . ?
C02U C010 C02S 107.4(5) . . ?
C019 C012 H012 120.8 . . ?
C019 C012 C01U 118.5(6) . . ?
C01U C012 H012 120.8 . . ?
C00V C013 H013 119.6 . . ?
C00W C013 C00V 120.8(6) . . ?
C00W C013 H013 119.6 . . ?
N00I C014 C00Z 117.8(5) . . ?
N00I C014 C01A 123.2(5) . . ?
C00Z C014 C01A 118.9(5) . . ?
C00O C015 H015 118.3 . . ?
C01U C015 C00O 123.4(6) . . ?
C01U C015 H015 118.3 . . ?
C01K C016 N00D 117.9(5) . . ?
C01K C016 C01O 119.7(5) . . ?
C01O C016 N00D 122.3(5) . . ?
C00Z C017 H017 119.6 . . ?
C01L C017 C00Z 120.7(6) . . ?
C01L C017 H017 119.6 . . ?
C00S C018 H018 118.8 . . ?
C00S C018 C01B 122.3(6) . . ?
C01B C018 H018 118.8 . . ?
C00Y C019 C012 120.6(6) . . ?
C00Y C019 C02A 118.6(6) . . ?
C012 C019 C02A 120.8(6) . . ?
C01D C01A C014 120.8(5) . . ?
C01Y C01A C014 120.4(5) . . ?
C01Y C01A C01D 118.7(6) . . ?
C018 C01B C02C 118.6(6) . . ?
C01E C01B C018 120.3(7) . . ?
C01E C01B C02C 121.1(7) . . ?
C00W C01C H01C 118.4 . . ?
C00X C01C C00W 123.3(6) . . ?
C00X C01C H01C 118.4 . . ?
C01A C01D H01D 120.0 . . ?
C022 C01D C01A 120.1(6) . . ?
C022 C01D H01D 120.0 . . ?
C00U C01E C01B 118.9(7) . . ?
C00U C01E H01E 120.5 . . ?
C01B C01E H01E 120.5 . . ?
C01K C01F H01F 120.2 . . ?
C01Q C01F H01F 120.2 . . ?
C01Q C01F C01K 119.5(6) . . ?
C02T C01H C01Q 112.1(5) . . ?
C02T C01H C02Y 110.0(6) . . ?
C02T C01H C036 107.9(6) . . ?
C02Y C01H C01Q 106.9(6) . . ?
C036 C01H C01Q 110.8(5) . . ?
C036 C01H C02Y 109.2(6) . . ?
C01O C01I C00X 110.5(5) . . ?
C01O C01I C02I 107.4(5) . . ?
C01O C01I C02P 111.2(5) . . ?
C02I C01I C00X 108.0(5) . . ?
C02P C01I C00X 110.5(5) . . ?
C02P C01I C02I 109.2(5) . . ?
C01M C01J B02J 121.1(6) . . ?
C01T C01J C01M 115.7(7) . . ?
C01T C01J B02J 123.0(6) . . ?
C016 C01K N00I 115.0(5) . . ?
C016 C01K C01F 121.7(6) . . ?
C01F C01K N00I 123.2(5) . . ?
C017 C01L H01L 120.1 . . ?
C02B C01L C017 119.7(7) . . ?
C02B C01L H01L 120.1 . . ?
C01J C01M H01M 119.0 . . ?
C01J C01M C025 122.1(7) . . ?
C025 C01M H01M 119.0 . . ?
N00E C01N C028 124.8(6) . . ?
N00E C01N C02D 116.5(7) . . ?
C028 C01N C02D 118.5(6) . . ?
C016 C01O C01I 121.4(5) . . ?
C016 C01O C01X 117.4(6) . . ?
C01X C01O C01I 120.9(5) . . ?
C01R C01P B02J 125.5(6) . . ?
C02M C01P C01R 114.2(6) . . ?
C02M C01P B02J 120.0(6) . . ?
C01F C01Q C01H 121.2(6) . . ?
C01F C01Q C01X 117.9(6) . . ?
C01X C01Q C01H 120.9(6) . . ?
C01P C01R H01R 118.2 . . ?
C026 C01R C01P 123.7(7) . . ?
C026 C01R H01R 118.2 . . ?
F003 C01S F004 105.2(6) . . ?
F003 C01S F005 106.9(5) . . ?
F003 C01S C01U 114.4(6) . . ?
F004 C01S C01U 112.2(5) . . ?
F005 C01S F004 105.4(5) . . ?
F005 C01S C01U 112.0(6) . . ?
C01J C01T H01T 118.3 . . ?
C029 C01T C01J 123.3(7) . . ?
C029 C01T H01T 118.3 . . ?
C012 C01U C01S 121.2(6) . . ?
C015 C01U C012 120.0(6) . . ?
C015 C01U C01S 118.8(6) . . ?
C021 C01V H01V 120.2 . . ?
C022 C01V H01V 120.2 . . ?
C022 C01V C021 119.5(6) . . ?
N00P C01W H01W 118.2 . . ?
N00P C01W C02N 123.6(6) . . ?
C02N C01W H01W 118.2 . . ?
C01O C01X C01Q 123.6(6) . . ?
C01O C01X H01X 118.2 . . ?
C01Q C01X H01X 118.2 . . ?
C01A C01Y H01Y 119.4 . . ?
C01A C01Y C021 121.1(6) . . ?
C021 C01Y H01Y 119.4 . . ?
F00H C01Z F00K 104.4(6) . . ?
F00H C01Z C00U 114.9(7) . . ?
F00H C01Z F011 106.0(7) . . ?
F00K C01Z C00U 113.0(7) . . ?
F011 C01Z F00K 105.1(7) . . ?
F011 C01Z C00U 112.5(6) . . ?
C02H N020 C035 120.0(6) . . ?
C02H N020 C03B 120.7(7) . . ?
C035 N020 C03B 118.0(7) . . ?
C01V C021 C01Y 119.7(6) . . ?
C01V C021 H021 120.1 . . ?
C01Y C021 H021 120.1 . . ?
C01D C022 H022 119.6 . . ?
C01V C022 C01D 120.8(6) . . ?
C01V C022 H022 119.6 . . ?
C00Z C023 H023 120.1 . . ?
C02Q C023 C00Z 119.8(7) . . ?
C02Q C023 H023 120.1 . . ?
C025 C024 H024 120.8 . . ?
C025 C024 C029 118.5(7) . . ?
C029 C024 H024 120.8 . . ?
C01M C025 C02K 119.0(7) . . ?
C024 C025 C01M 120.3(7) . . ?
C024 C025 C02K 120.6(7) . . ?
C01R C026 C031 120.3(6) . . ?
C02X C026 C01R 120.6(6) . . ?
C02X C026 C031 119.1(6) . . ?
C02E C027 H027 120.2 . . ?
C02E C027 C02H 119.7(7) . . ?
C02H C027 H027 120.2 . . ?
C02L C028 C01N 120.0(6) . . ?
C02R C028 C01N 121.2(7) . . ?
C02R C028 C02L 118.6(7) . . ?
C01T C029 C024 120.0(7) . . ?
C01T C029 C02O 119.4(7) . . ?
C024 C029 C02O 120.5(7) . . ?
F006 C02A F008 106.0(5) . . ?
F006 C02A C019 112.9(6) . . ?
F007 C02A F006 105.9(5) . . ?
F007 C02A F008 106.0(5) . . ?
F007 C02A C019 113.7(5) . . ?
F008 C02A C019 111.8(6) . . ?
C01L C02B H02B 119.7 . . ?
C01L C02B C02Q 120.6(6) . . ?
C02Q C02B H02B 119.7 . . ?
F00A C02C C01B 111.8(6) . . ?
F00B C02C F00A 106.8(6) . . ?
F00B C02C F00C 106.3(6) . . ?
F00B C02C C01B 113.7(6) . . ?
F00C C02C F00A 104.9(6) . . ?
F00C C02C C01B 112.8(7) . . ?
C030 C02D C01N 120.2(7) . . ?
C030 C02D C032 120.4(7) . . ?
C032 C02D C01N 119.3(8) . . ?
N00P C02E C027 124.6(7) . . ?
N00P C02E H02E 117.7 . . ?
C027 C02E H02E 117.7 . . ?
C010 C02F H02A 109.5 . . ?
C010 C02F H02C 109.5 . . ?
C010 C02F H02D 109.5 . . ?
H02A C02F H02C 109.5 . . ?
H02A C02F H02D 109.5 . . ?
H02C C02F H02D 109.5 . . ?
N020 C02H C027 122.2(6) . . ?
N020 C02H C02N 122.3(7) . . ?
C027 C02H C02N 115.5(7) . . ?
C01I C02I H02F 109.5 . . ?
C01I C02I H02G 109.5 . . ?
C01I C02I H02H 109.5 . . ?
H02F C02I H02G 109.5 . . ?
H02F C02I H02H 109.5 . . ?
H02G C02I H02H 109.5 . . ?
C00O B02J C00S 104.0(6) . . ?
C00O B02J C01J 113.0(6) . . ?
C00O B02J C01P 114.5(5) . . ?
C00S B02J C01J 112.0(5) . . ?
C01P B02J C00S 110.8(6) . . ?
C01P B02J C01J 102.8(6) . . ?
F00J C02K F01G 108.1(7) . . ?
F00J C02K C025 116.0(7) . . ?
F00J C02K F02G 107.1(7) . . ?
F01G C02K C025 113.6(7) . . ?
F01G C02K F02G 98.7(7) . . ?
F02G C02K C025 111.9(7) . . ?
C028 C02L H02L 120.1 . . ?
C02W C02L C028 119.9(7) . . ?
C02W C02L H02L 120.1 . . ?
C01P C02M H02 118.6 . . ?
C02Z C02M C01P 122.8(6) . . ?
C02Z C02M H02 118.6 . . ?
C01W C02N C02H 120.5(7) . . ?
C01W C02N H02N 119.7 . . ?
C02H C02N H02N 119.7 . . ?
F00F C02O F00G 101.8(6) . . ?
F00F C02O C029 112.2(7) . . ?
F00G C02O C029 113.6(7) . . ?
F00L C02O F00F 107.7(7) . . ?
F00L C02O F00G 105.0(6) . . ?
F00L C02O C029 115.4(7) . . ?
C01I C02P H02I 109.5 . . ?
C01I C02P H02J 109.5 . . ?
C01I C02P H02K 109.5 . . ?
H02I C02P H02J 109.5 . . ?
H02I C02P H02K 109.5 . . ?
H02J C02P H02K 109.5 . . ?
C023 C02Q H02Q 119.9 . . ?
C02B C02Q C023 120.1(6) . . ?
C02B C02Q H02Q 119.9 . . ?
C028 C02R H02R 119.7 . . ?
C034 C02R C028 120.6(8) . . ?
C034 C02R H02R 119.7 . . ?
C010 C02S H02M 109.5 . . ?
C010 C02S H02O 109.5 . . ?
C010 C02S H02P 109.5 . . ?
H02M C02S H02O 109.5 . . ?
H02M C02S H02P 109.5 . . ?
H02O C02S H02P 109.5 . . ?
C01H C02T H02S 109.5 . . ?
C01H C02T H02T 109.5 . . ?
C01H C02T H02U 109.5 . . ?
H02S C02T H02T 109.5 . . ?
H02S C02T H02U 109.5 . . ?
H02T C02T H02U 109.5 . . ?
C010 C02U H02V 109.5 . . ?
C010 C02U H02W 109.5 . . ?
C010 C02U H02X 109.5 . . ?
H02V C02U H02W 109.5 . . ?
H02V C02U H02X 109.5 . . ?
H02W C02U H02X 109.5 . . ?
C02L C02W H02Y 120.0 . . ?
C02L C02W C037 119.9(8) . . ?
C037 C02W H02Y 120.0 . . ?
C026 C02X H1 121.2 . . ?
C026 C02X C02Z 117.6(7) . . ?
C02Z C02X H1 121.2 . . ?
C01H C02Y H02Z 109.5 . . ?
C01H C02Y H 109.5 . . ?
C01H C02Y HA 109.5 . . ?
H02Z C02Y H 109.5 . . ?
H02Z C02Y HA 109.5 . . ?
H C02Y HA 109.5 . . ?
C02M C02Z C02X 121.0(7) . . ?
C02M C02Z C3 118.9(7) . . ?
C02X C02Z C3 119.8(7) . . ?
C02D C030 H030 119.8 . . ?
C03F C030 C02D 120.3(8) . . ?
C03F C030 H030 119.8 . . ?
F009 C031 F00M 106.9(6) . . ?
F009 C031 F00R 103.3(6) . . ?
F009 C031 C026 114.5(6) . . ?
F00M C031 F00R 105.9(6) . . ?
F00M C031 C026 113.7(6) . . ?
F00R C031 C026 111.8(7) . . ?
C02D C032 H032 121.0 . . ?
C03D C032 C02D 118.1(9) . . ?
C03D C032 H032 121.0 . . ?
C02R C034 H034 119.8 . . ?
C037 C034 C02R 120.5(7) . . ?
C037 C034 H034 119.8 . . ?
N020 C035 H03A 109.5 . . ?
N020 C035 H03B 109.5 . . ?
N020 C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
C01H C036 H03D 109.5 . . ?
C01H C036 H03E 109.5 . . ?
C01H C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C02W C037 H037 119.7 . . ?
C034 C037 C02W 120.5(8) . . ?
C034 C037 H037 119.7 . . ?
N020 C03B H03G 109.5 . . ?
N020 C03B H03H 109.5 . . ?
N020 C03B H03I 109.5 . . ?
H03G C03B H03H 109.5 . . ?
H03G C03B H03I 109.5 . . ?
H03H C03B H03I 109.5 . . ?
C032 C03D H03J 119.4 . . ?
C03E C03D C032 121.2(9) . . ?
C03E C03D H03J 119.4 . . ?
C03D C03E H03K 118.3 . . ?
C03D C03E C03F 123.4(8) . . ?
C03F C03E H03K 118.3 . . ?
C030 C03F C03E 116.5(9) . . ?
C030 C03F H03L 121.7 . . ?
C03E C03F H03L 121.7 . . ?
C02Z C3 F7 108.8(7) . . ?
F4 C3 C02Z 115.8(8) . . ?
F4 C3 F5 97.0(8) . . ?
F4 C3 F1 119.9(9) . . ?
F5 C3 C02Z 106.8(7) . . ?
F18 C3 C02Z 117.6(8) . . ?
F18 C3 F7 116.5(9) . . ?
F18 C3 F3 105.2(9) . . ?
F3 C3 C02Z 114.3(8) . . ?
F3 C3 F7 91.7(8) . . ?
F1 C3 C02Z 116.3(8) . . ?
F1 C3 F5 94.9(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
Sb01 N00D C00Q C00V -10.9(8) . . . . ?
Sb01 N00D C00Q C00X 169.2(5) . . . . ?
Sb01 N00D C016 C01K 14.3(8) . . . . ?
Sb01 N00D C016 C01O -167.6(5) . . . . ?
Sb01 N00E C00V C00Q 4.6(7) . . . . ?
Sb01 N00E C00V C013 -170.5(6) . . . . ?
Sb01 N00E C01N C028 -136.4(6) . . . . ?
Sb01 N00E C01N C02D 38.0(8) . . . . ?
Sb01 N00I C014 C00Z -33.2(8) . . . . ?
Sb01 N00I C014 C01A 142.5(5) . . . . ?
Sb01 N00I C01K C016 -12.8(7) . . . . ?
Sb01 N00I C01K C01F 164.0(5) . . . . ?
Sb01 N00P C01W C02N 179.9(5) . . . . ?
Sb01 N00P C02E C027 178.8(5) . . . . ?
F003 C01S C01U C012 5.6(10) . . . . ?
F003 C01S C01U C015 -174.4(6) . . . . ?
F004 C01S C01U C012 -114.2(7) . . . . ?
F004 C01S C01U C015 65.8(8) . . . . ?
F005 C01S C01U C012 127.4(7) . . . . ?
F005 C01S C01U C015 -52.6(8) . . . . ?
N00D C00Q C00V N00E 3.2(9) . . . . ?
N00D C00Q C00V C013 178.4(6) . . . . ?
N00D C00Q C00X C01C 179.5(6) . . . . ?
N00D C00Q C00X C01I 2.3(10) . . . . ?
N00D C016 C01K N00I 0.4(9) . . . . ?
N00D C016 C01K C01F -176.4(6) . . . . ?
N00D C016 C01O C01I -6.5(10) . . . . ?
N00D C016 C01O C01X 179.2(6) . . . . ?
N00E C00V C013 C00W 176.8(7) . . . . ?
N00E C01N C028 C02L 45.3(11) . . . . ?
N00E C01N C028 C02R -140.0(7) . . . . ?
N00E C01N C02D C030 36.5(10) . . . . ?
N00E C01N C02D C032 -140.2(7) . . . . ?
N00I C014 C01A C01D -46.7(9) . . . . ?
N00I C014 C01A C01Y 136.5(7) . . . . ?
C00O C00Y C019 C012 -2.3(10) . . . . ?
C00O C00Y C019 C02A 176.7(6) . . . . ?
C00O C015 C01U C012 -1.5(11) . . . . ?
C00O C015 C01U C01S 178.5(6) . . . . ?
N00P C01W C02N C02H 1.4(11) . . . . ?
C00Q N00D C016 C01K 174.0(6) . . . . ?
C00Q N00D C016 C01O -7.9(9) . . . . ?
C00Q C00V C013 C00W 2.1(11) . . . . ?
C00Q C00X C01C C00W 2.3(11) . . . . ?
C00Q C00X C01I C01O -14.9(9) . . . . ?
C00Q C00X C01I C02I 102.4(7) . . . . ?
C00Q C00X C01I C02P -138.3(7) . . . . ?
C00S C00T C00U C01E 0.3(11) . . . . ?
C00S C00T C00U C01Z -178.6(7) . . . . ?
C00S C018 C01B C01E -0.5(11) . . . . ?
C00S C018 C01B C02C 177.1(7) . . . . ?
C00T C00S C018 C01B -0.7(11) . . . . ?
C00T C00S B02J C00O -80.4(8) . . . . ?
C00T C00S B02J C01J 41.9(9) . . . . ?
C00T C00S B02J C01P 156.1(7) . . . . ?
C00T C00U C01E C01B -1.6(11) . . . . ?
C00T C00U C01Z F00H -163.3(7) . . . . ?
C00T C00U C01Z F00K -43.6(10) . . . . ?
C00T C00U C01Z F011 75.2(10) . . . . ?
C00V N00E C01N C028 17.4(11) . . . . ?
C00V N00E C01N C02D -168.2(6) . . . . ?
C00V C00Q C00X C01C -0.4(10) . . . . ?
C00V C00Q C00X C01I -177.6(6) . . . . ?
C00X C00Q C00V N00E -176.9(6) . . . . ?
C00X C00Q C00V C013 -1.7(10) . . . . ?
C00X C01I C01O C016 16.8(9) . . . . ?
C00X C01I C01O C01X -169.1(6) . . . . ?
C00Y C00O C015 C01U 0.7(10) . . . . ?
C00Y C00O B02J C00S 88.6(7) . . . . ?
C00Y C00O B02J C01J -33.1(9) . . . . ?
C00Y C00O B02J C01P -150.4(7) . . . . ?
C00Y C019 C02A F006 52.3(8) . . . . ?
C00Y C019 C02A F007 172.9(6) . . . . ?
C00Y C019 C02A F008 -67.2(9) . . . . ?
C00Z C014 C01A C01D 129.0(7) . . . . ?
C00Z C014 C01A C01Y -47.8(9) . . . . ?
C00Z C017 C01L C02B -1.7(10) . . . . ?
C00Z C023 C02Q C02B -2.4(10) . . . . ?
C010 C00W C013 C00V 177.2(6) . . . . ?
C010 C00W C01C C00X -179.5(7) . . . . ?
C012 C019 C02A F006 -128.7(7) . . . . ?
C012 C019 C02A F007 -8.2(10) . . . . ?
C012 C019 C02A F008 111.8(7) . . . . ?
C013 C00W C010 C02F 27.7(9) . . . . ?
C013 C00W C010 C02S 149.4(7) . . . . ?
C013 C00W C010 C02U -92.0(7) . . . . ?
C013 C00W C01C C00X -1.9(11) . . . . ?
C014 N00I C01K C016 145.0(6) . . . . ?
C014 N00I C01K C01F -38.3(10) . . . . ?
C014 C00Z C017 C01L -175.5(6) . . . . ?
C014 C00Z C023 C02Q 177.6(6) . . . . ?
C014 C01A C01D C022 -179.0(6) . . . . ?
C014 C01A C01Y C021 -179.3(6) . . . . ?
C015 C00O C00Y C019 1.2(10) . . . . ?
C015 C00O B02J C00S -86.0(7) . . . . ?
C015 C00O B02J C01J 152.3(6) . . . . ?
C015 C00O B02J C01P 35.0(10) . . . . ?
C016 N00D C00Q C00V -170.1(6) . . . . ?
C016 N00D C00Q C00X 10.0(10) . . . . ?
C016 C01O C01X C01Q -1.7(10) . . . . ?
C017 C00Z C014 N00I 142.3(6) . . . . ?
C017 C00Z C014 C01A -33.6(9) . . . . ?
C017 C00Z C023 C02Q -0.6(10) . . . . ?
C017 C01L C02B C02Q -1.5(10) . . . . ?
C018 C00S C00T C00U 0.8(11) . . . . ?
C018 C00S B02J C00O 93.1(8) . . . . ?
C018 C00S B02J C01J -144.5(7) . . . . ?
C018 C00S B02J C01P -30.4(10) . . . . ?
C018 C01B C01E C00U 1.7(11) . . . . ?
C018 C01B C02C F00A -78.5(9) . . . . ?
C018 C01B C02C F00B 160.5(7) . . . . ?
C018 C01B C02C F00C 39.4(9) . . . . ?
C019 C012 C01U C015 0.4(10) . . . . ?
C019 C012 C01U C01S -179.6(6) . . . . ?
C01A C01D C022 C01V -0.3(10) . . . . ?
C01A C01Y C021 C01V -2.9(10) . . . . ?
C01C C00W C010 C02F -154.9(7) . . . . ?
C01C C00W C010 C02S -33.2(9) . . . . ?
C01C C00W C010 C02U 85.4(8) . . . . ?
C01C C00W C013 C00V -0.3(10) . . . . ?
C01C C00X C01I C01O 168.0(6) . . . . ?
C01C C00X C01I C02I -74.7(8) . . . . ?
C01C C00X C01I C02P 44.6(9) . . . . ?
C01D C01A C01Y C021 3.8(10) . . . . ?
C01E C00U C01Z F00H 17.8(11) . . . . ?
C01E C00U C01Z F00K 137.5(8) . . . . ?
C01E C00U C01Z F011 -103.7(9) . . . . ?
C01E C01B C02C F00A 99.1(8) . . . . ?
C01E C01B C02C F00B -21.9(11) . . . . ?
C01E C01B C02C F00C -143.0(7) . . . . ?
C01F C01Q C01X C01O 3.4(10) . . . . ?
C01H C01Q C01X C01O -179.8(6) . . . . ?
C01I C00X C01C C00W 179.4(6) . . . . ?
C01I C01O C01X C01Q -176.0(6) . . . . ?
C01J C01M C025 C024 -2.1(12) . . . . ?
C01J C01M C025 C02K -179.7(7) . . . . ?
C01J C01T C029 C024 2.1(12) . . . . ?
C01J C01T C029 C02O 178.8(7) . . . . ?
C01K N00I C014 C00Z 170.6(6) . . . . ?
C01K N00I C014 C01A -13.7(10) . . . . ?
C01K C016 C01O C01I 171.6(6) . . . . ?
C01K C016 C01O C01X -2.7(10) . . . . ?
C01K C01F C01Q C01H -177.5(6) . . . . ?
C01K C01F C01Q C01X -0.7(10) . . . . ?
C01L C02B C02Q C023 3.5(10) . . . . ?
C01M C01J C01T C029 -1.2(11) . . . . ?
C01M C01J B02J C00O -39.2(9) . . . . ?
C01M C01J B02J C00S -156.3(6) . . . . ?
C01M C01J B02J C01P 84.7(8) . . . . ?
C01M C025 C02K F00J -42.5(12) . . . . ?
C01M C025 C02K F01G 83.6(9) . . . . ?
C01M C025 C02K F02G -165.8(7) . . . . ?
C01N N00E C00V C00Q -150.1(7) . . . . ?
C01N N00E C00V C013 34.9(11) . . . . ?
C01N C028 C02L C02W 175.1(7) . . . . ?
C01N C028 C02R C034 -174.9(7) . . . . ?
C01N C02D C030 C03F -175.2(7) . . . . ?
C01N C02D C032 C03D 174.6(7) . . . . ?
C01O C016 C01K N00I -177.7(6) . . . . ?
C01O C016 C01K C01F 5.5(10) . . . . ?
C01P C01R C026 C02X 0.0(13) . . . . ?
C01P C01R C026 C031 178.8(8) . . . . ?
C01P C02M C02Z C02X -2.0(13) . . . . ?
C01P C02M C02Z C3 173.0(8) . . . . ?
C01Q C01F C01K N00I 179.7(6) . . . . ?
C01Q C01F C01K C016 -3.7(10) . . . . ?
C01R C01P B02J C00O 26.2(11) . . . . ?
C01R C01P B02J C00S 143.5(8) . . . . ?
C01R C01P B02J C01J -96.7(8) . . . . ?
C01R C01P C02M C02Z -0.4(12) . . . . ?
C01R C026 C02X C02Z -2.3(13) . . . . ?
C01R C026 C031 F009 46.8(11) . . . . ?
C01R C026 C031 F00M 169.9(7) . . . . ?
C01R C026 C031 F00R -70.2(10) . . . . ?
C01T C01J C01M C025 1.1(11) . . . . ?
C01T C01J B02J C00O 146.1(7) . . . . ?
C01T C01J B02J C00S 29.0(9) . . . . ?
C01T C01J B02J C01P -90.0(8) . . . . ?
C01T C029 C02O F00F 61.8(10) . . . . ?
C01T C029 C02O F00G -53.0(10) . . . . ?
C01T C029 C02O F00L -174.3(7) . . . . ?
C01U C012 C019 C00Y 1.4(10) . . . . ?
C01U C012 C019 C02A -177.6(6) . . . . ?
C01W N00P C02E C027 -0.4(10) . . . . ?
C01Y C01A C01D C022 -2.2(9) . . . . ?
C01Z C00U C01E C01B 177.3(7) . . . . ?
N020 C02H C02N C01W -180.0(7) . . . . ?
C021 C01V C022 C01D 1.3(10) . . . . ?
C022 C01V C021 C01Y 0.3(10) . . . . ?
C023 C00Z C014 N00I -35.9(9) . . . . ?
C023 C00Z C014 C01A 148.2(6) . . . . ?
C023 C00Z C017 C01L 2.7(10) . . . . ?
C024 C025 C02K F00J 139.9(8) . . . . ?
C024 C025 C02K F01G -94.1(10) . . . . ?
C024 C025 C02K F02G 16.6(11) . . . . ?
C024 C029 C02O F00F -121.6(8) . . . . ?
C024 C029 C02O F00G 123.6(8) . . . . ?
C024 C029 C02O F00L 2.3(12) . . . . ?
C025 C024 C029 C01T -2.9(12) . . . . ?
C025 C024 C029 C02O -179.5(8) . . . . ?
C026 C02X C02Z C02M 3.4(13) . . . . ?
C026 C02X C02Z C3 -171.6(8) . . . . ?
C027 C02H C02N C01W -0.4(10) . . . . ?
C028 C01N C02D C030 -148.8(7) . . . . ?
C028 C01N C02D C032 34.5(10) . . . . ?
C028 C02L C02W C037 -0.3(11) . . . . ?
C028 C02R C034 C037 0.2(11) . . . . ?
C029 C024 C025 C01M 2.9(12) . . . . ?
C029 C024 C025 C02K -179.5(8) . . . . ?
C02C C01B C01E C00U -175.9(7) . . . . ?
C02D C01N C028 C02L -129.0(7) . . . . ?
C02D C01N C028 C02R 45.7(10) . . . . ?
C02D C030 C03F C03E -0.6(11) . . . . ?
C02D C032 C03D C03E 2.0(12) . . . . ?
C02E N00P C01W C02N -1.0(10) . . . . ?
C02E C027 C02H N020 178.7(7) . . . . ?
C02E C027 C02H C02N -0.9(10) . . . . ?
C02H C027 C02E N00P 1.3(11) . . . . ?
C02I C01I C01O C016 -100.7(7) . . . . ?
C02I C01I C01O C01X 73.4(8) . . . . ?
B02J C00O C00Y C019 -173.8(6) . . . . ?
B02J C00O C015 C01U 175.6(7) . . . . ?
B02J C00S C00T C00U 174.8(7) . . . . ?
B02J C00S C018 C01B -174.6(7) . . . . ?
B02J C01J C01M C025 -174.0(7) . . . . ?
B02J C01J C01T C029 173.8(7) . . . . ?
B02J C01P C01R C026 175.0(8) . . . . ?
B02J C01P C02M C02Z -174.4(8) . . . . ?
C02L C028 C02R C034 -0.2(11) . . . . ?
C02L C02W C037 C034 0.4(11) . . . . ?
C02M C01P C01R C026 1.4(12) . . . . ?
C02M C01P B02J C00O -160.5(7) . . . . ?
C02M C01P B02J C00S -43.2(10) . . . . ?
C02M C01P B02J C01J 76.6(8) . . . . ?
C02M C02Z C3 F4 -131.3(10) . . . . ?
C02M C02Z C3 F5 121.9(9) . . . . ?
C02M C02Z C3 F18 173.4(10) . . . . ?
C02M C02Z C3 F7 -51.5(11) . . . . ?
C02M C02Z C3 F3 49.4(13) . . . . ?
C02M C02Z C3 F1 17.6(13) . . . . ?
C02P C01I C01O C016 139.9(6) . . . . ?
C02P C01I C01O C01X -46.0(8) . . . . ?
C02R C028 C02L C02W 0.2(11) . . . . ?
C02R C034 C037 C02W -0.3(11) . . . . ?
C02T C01H C01Q C01F -19.6(9) . . . . ?
C02T C01H C01Q C01X 163.7(6) . . . . ?
C02X C026 C031 F009 -134.4(8) . . . . ?
C02X C026 C031 F00M -11.2(12) . . . . ?
C02X C026 C031 F00R 108.6(9) . . . . ?
C02X C02Z C3 F4 43.7(13) . . . . ?
C02X C02Z C3 F5 -63.0(11) . . . . ?
C02X C02Z C3 F18 -11.5(14) . . . . ?
C02X C02Z C3 F7 123.6(9) . . . . ?
C02X C02Z C3 F3 -135.6(10) . . . . ?
C02X C02Z C3 F1 -167.3(9) . . . . ?
C02Y C01H C01Q C01F 101.0(7) . . . . ?
C02Y C01H C01Q C01X -75.7(8) . . . . ?
C030 C02D C032 C03D -2.1(11) . . . . ?
C031 C026 C02X C02Z 178.8(8) . . . . ?
C032 C02D C030 C03F 1.5(11) . . . . ?
C032 C03D C03E C03F -1.2(13) . . . . ?
C035 N020 C02H C027 -170.7(7) . . . . ?
C035 N020 C02H C02N 8.9(10) . . . . ?
C036 C01H C01Q C01F -140.2(7) . . . . ?
C036 C01H C01Q C01X 43.1(9) . . . . ?
C03B N020 C02H C027 -3.5(10) . . . . ?
C03B N020 C02H C02N 176.1(7) . . . . ?
C03D C03E C03F C030 0.5(12) . . . . ?

_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 -0.704 0.000 -0.688 1295.8 291.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
