# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_DPMK
_database_code_depnum_ccdc_archive 'CCDC 2214164'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H69 K N2'
_chemical_formula_sum            'C55 H69 K N2'
_chemical_formula_weight         797.22
_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 0.0148 0.0070 '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'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0581(15)
_cell_length_b                   19.545(2)
_cell_length_c                   18.7522(17)
_cell_angle_alpha                90
_cell_angle_beta                 104.975(5)
_cell_angle_gamma                90
_cell_volume                     4977.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      44.95
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42156
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.851
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4691
_reflns_number_total             9133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.007
_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)+(0.1260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2410
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31), C28(H28), C33(H33), C32(H32), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C24(H24), C8(H8), C26(H26), C19(H19), C21(H21), C2(H2), C3(H3),
 C12(H12), C14(H14), C51(H51), C49(H49), C48(H48), C46(H46), C50(H50)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C36(H36A,H36B,H36C), C53(H53A,H53B,
 H53C), C52(H52A,H52B,H52C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C43(H43A,
 H43B,H43C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C34(H34A,H34B,H34C),
 C55(H55A,H55B,H55C), C39(H39A,H39B,H39C), C54(H54A,H54B,H54C), C45(H45A,H45B,
 H45C), C44(H44A,H44B,H44C)
;
_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
K1 K 0.39470(6) 0.36640(5) 0.66137(4) 0.0654(3) Uani 1 1 d . . . . .
N1 N 0.43860(19) 0.41878(13) 0.79559(14) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.23481(19) 0.41891(14) 0.68965(14) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.2129(2) 0.44235(17) 0.75362(17) 0.0417(8) Uani 1 1 d . . . . .
C9 C 0.1503(2) 0.42176(16) 0.63749(18) 0.0440(8) Uani 1 1 d . . . . .
C5 C 0.2811(2) 0.45351(16) 0.82268(17) 0.0423(8) Uani 1 1 d . . . . .
C22 C 0.1471(2) 0.40784(17) 0.55870(17) 0.0423(8) Uani 1 1 d . . . . .
C11 C 0.2065(2) 0.43788(19) 0.92923(18) 0.0470(9) Uani 1 1 d . . . . .
C23 C 0.1740(2) 0.45986(17) 0.51650(18) 0.0437(8) Uani 1 1 d . . . . .
C7 C 0.1108(2) 0.45868(17) 0.73844(18) 0.0477(9) Uani 1 1 d . . . . .
H7 H 0.076837 0.475013 0.772744 0.057 Uiso 1 1 calc R . . . .
C24 C 0.1659(2) 0.44800(18) 0.44168(18) 0.0467(9) Uani 1 1 d . . . . .
H24 H 0.182886 0.483582 0.412747 0.056 Uiso 1 1 calc R . . . .
C10 C 0.2388(2) 0.48221(17) 0.88220(17) 0.0427(8) Uani 1 1 d . . . . .
C1 C 0.5320(2) 0.42048(17) 0.83528(18) 0.0438(8) Uani 1 1 d . . . . .
C4 C 0.3838(2) 0.44368(16) 0.84188(17) 0.0430(8) Uani 1 1 d . . . . .
C8 C 0.0712(2) 0.44633(18) 0.66510(18) 0.0482(9) Uani 1 1 d . . . . .
H8 H 0.004706 0.452779 0.638051 0.058 Uiso 1 1 calc R . . . .
C27 C 0.1141(2) 0.34417(17) 0.52563(18) 0.0451(8) Uani 1 1 d . . . . .
C17 C 0.6147(2) 0.39954(17) 0.80297(17) 0.0427(8) Uani 1 1 d . . . . .
C26 C 0.1090(3) 0.33431(18) 0.45125(18) 0.0483(9) Uani 1 1 d . . . . .
H26 H 0.088227 0.291200 0.429312 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6577(2) 0.44918(17) 0.76622(17) 0.0442(8) Uani 1 1 d . . . . .
C29 C 0.2084(2) 0.52917(17) 0.55015(19) 0.0483(9) Uani 1 1 d . . . . .
H29 H 0.213668 0.525644 0.604226 0.058 Uiso 1 1 calc R . . . .
C15 C 0.2323(2) 0.55326(18) 0.88978(19) 0.0491(9) Uani 1 1 d . . . . .
C16 C 0.6512(2) 0.33256(18) 0.81158(18) 0.0475(9) Uani 1 1 d . . . . .
C25 C 0.1336(3) 0.38578(17) 0.40832(18) 0.0463(9) Uani 1 1 d . . . . .
C19 C 0.7393(2) 0.42999(18) 0.74122(18) 0.0476(9) Uani 1 1 d . . . . .
H19 H 0.769052 0.463128 0.716837 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7783(3) 0.36495(18) 0.75052(19) 0.0477(9) Uani 1 1 d . . . . .
C21 C 0.7327(2) 0.31634(18) 0.78456(19) 0.0499(9) Uani 1 1 d . . . . .
H21 H 0.757448 0.270868 0.789696 0.060 Uiso 1 1 calc R . . . .
C2 C 0.5427(2) 0.44498(19) 0.90798(18) 0.0529(9) Uani 1 1 d . . . . .
H2 H 0.602043 0.450018 0.945732 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4483(2) 0.46001(18) 0.91233(18) 0.0504(9) Uani 1 1 d . . . . .
H3 H 0.429824 0.477739 0.953983 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6194(3) 0.52144(18) 0.7561(2) 0.0527(9) Uani 1 1 d . . . . .
H31 H 0.555727 0.522814 0.770495 0.063 Uiso 1 1 calc R . . . .
C28 C 0.0880(3) 0.28646(19) 0.57196(19) 0.0533(9) Uani 1 1 d . . . . .
H28 H 0.061902 0.307899 0.611472 0.064 Uiso 1 1 calc R . . . .
C35 C 0.2118(3) 0.36190(18) 0.9202(2) 0.0576(10) Uani 1 1 d . . . . .
H35A H 0.163693 0.347772 0.874877 0.086 Uiso 1 1 calc GR . . . .
H35B H 0.197128 0.339037 0.962680 0.086 Uiso 1 1 calc GR . . . .
H35C H 0.278143 0.349199 0.917313 0.086 Uiso 1 1 calc GR . . . .
C33 C 0.6058(3) 0.27911(19) 0.8513(2) 0.0583(10) Uani 1 1 d . . . . .
H33 H 0.542557 0.297956 0.857935 0.070 Uiso 1 1 calc R . . . .
C12 C 0.1676(2) 0.4659(2) 0.98446(19) 0.0560(10) Uani 1 1 d . . . . .
H12 H 0.145890 0.436092 1.017024 0.067 Uiso 1 1 calc R . . . .
C32 C 0.8701(3) 0.34797(19) 0.7251(2) 0.0553(10) Uani 1 1 d . . . . .
H32 H 0.887033 0.389355 0.699547 0.066 Uiso 1 1 calc R . . . .
C14 C 0.1921(3) 0.5784(2) 0.9456(2) 0.0605(11) Uani 1 1 d . . . . .
H14 H 0.186861 0.626444 0.951009 0.073 Uiso 1 1 calc R . . . .
C42 C 0.0080(3) 0.23748(19) 0.5278(2) 0.0634(11) Uani 1 1 d . . . . .
H42A H -0.048523 0.264151 0.500069 0.095 Uiso 1 1 calc GR . . . .
H42B H -0.013133 0.206616 0.561972 0.095 Uiso 1 1 calc GR . . . .
H42C H 0.034893 0.210602 0.493455 0.095 Uiso 1 1 calc GR . . . .
C30 C 0.1239(3) 0.37502(19) 0.32637(19) 0.0590(10) Uani 1 1 d . . . . .
H30 H 0.150508 0.416702 0.307301 0.071 Uiso 1 1 calc R . . . .
C47 C 0.4706(3) 0.2449(2) 0.5584(2) 0.0588(10) Uani 1 1 d . . . . .
C51 C 0.4105(3) 0.3499(2) 0.4940(2) 0.0609(10) Uani 1 1 d . . . . .
H51 H 0.359938 0.373774 0.459538 0.073 Uiso 1 1 calc R . . . .
C13 C 0.1599(3) 0.5357(2) 0.9928(2) 0.0593(11) Uani 1 1 d . . . . .
C49 C 0.5677(3) 0.3482(2) 0.5797(2) 0.0626(11) Uani 1 1 d . . . . .
H49 H 0.626572 0.371126 0.604423 0.075 Uiso 1 1 calc R . . . .
C48 C 0.5555(3) 0.2799(2) 0.5947(2) 0.0629(11) Uani 1 1 d . . . . .
H48 H 0.605598 0.256734 0.630131 0.075 Uiso 1 1 calc R . . . .
C46 C 0.3984(3) 0.2814(2) 0.5083(2) 0.0623(11) Uani 1 1 d . . . . .
H46 H 0.339315 0.258863 0.483370 0.075 Uiso 1 1 calc R . . . .
C50 C 0.4951(3) 0.3834(2) 0.5293(2) 0.0630(11) Uani 1 1 d . . . . .
H50 H 0.503922 0.430233 0.519149 0.076 Uiso 1 1 calc R . . . .
C36 C 0.2655(3) 0.6020(2) 0.8385(2) 0.0652(11) Uani 1 1 d . . . . .
H36A H 0.331056 0.588643 0.834424 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.268034 0.648589 0.858219 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.218868 0.600372 0.789621 0.098 Uiso 1 1 calc GR . . . .
C53 C 0.6906(3) 0.57083(19) 0.8062(2) 0.0662(11) Uani 1 1 d . . . . .
H53A H 0.697260 0.558502 0.857899 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.665204 0.617606 0.797381 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.755143 0.568067 0.795447 0.099 Uiso 1 1 calc GR . . . .
C52 C 0.5988(3) 0.5443(2) 0.6752(2) 0.0651(11) Uani 1 1 d . . . . .
H52A H 0.659677 0.541505 0.658999 0.098 Uiso 1 1 calc GR . . . .
H52B H 0.574879 0.591590 0.670619 0.098 Uiso 1 1 calc GR . . . .
H52C H 0.548883 0.514382 0.644294 0.098 Uiso 1 1 calc GR . . . .
C37 C 0.9569(3) 0.3335(2) 0.7911(2) 0.0652(11) Uani 1 1 d . . . . .
H37A H 0.970587 0.374067 0.822858 0.098 Uiso 1 1 calc GR . . . .
H37B H 1.015039 0.322241 0.773773 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.940877 0.294859 0.819272 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.1842(3) 0.3139(2) 0.3128(2) 0.0715(12) Uani 1 1 d . . . . .
H40A H 0.252741 0.319380 0.341316 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.181418 0.311064 0.260121 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.157099 0.271833 0.328218 0.107 Uiso 1 1 calc GR . . . .
C43 C 0.1796(3) 0.2456(2) 0.6100(2) 0.0699(12) Uani 1 1 d . . . . .
H43A H 0.212437 0.229336 0.572953 0.105 Uiso 1 1 calc GR . . . .
H43B H 0.160436 0.206263 0.635588 0.105 Uiso 1 1 calc GR . . . .
H43C H 0.224810 0.274810 0.645752 0.105 Uiso 1 1 calc GR . . . .
C38 C 0.8537(3) 0.2892(2) 0.6703(2) 0.0718(12) Uani 1 1 d . . . . .
H38A H 0.838969 0.247382 0.694195 0.108 Uiso 1 1 calc GR . . . .
H38B H 0.913249 0.282239 0.653182 0.108 Uiso 1 1 calc GR . . . .
H38C H 0.798308 0.300068 0.628004 0.108 Uiso 1 1 calc GR . . . .
C41 C 0.0156(3) 0.3676(2) 0.2838(2) 0.0765(13) Uani 1 1 d . . . . .
H41A H -0.011177 0.325370 0.299154 0.115 Uiso 1 1 calc GR . . . .
H41B H 0.010604 0.365669 0.230778 0.115 Uiso 1 1 calc GR . . . .
H41C H -0.021789 0.406878 0.294418 0.115 Uiso 1 1 calc GR . . . .
C34 C 0.1192(3) 0.5646(3) 1.0547(2) 0.0863(15) Uani 1 1 d . . . . .
H34A H 0.068646 0.533682 1.063657 0.129 Uiso 1 1 calc GR . . . .
H34B H 0.090169 0.609687 1.040172 0.129 Uiso 1 1 calc GR . . . .
H34C H 0.172700 0.568916 1.099804 0.129 Uiso 1 1 calc GR . . . .
C55 C 0.6717(3) 0.2632(2) 0.9269(2) 0.0849(14) Uani 1 1 d . . . . .
H55A H 0.735071 0.245916 0.921871 0.127 Uiso 1 1 calc GR . . . .
H55B H 0.640276 0.228522 0.950851 0.127 Uiso 1 1 calc GR . . . .
H55C H 0.682406 0.304963 0.956846 0.127 Uiso 1 1 calc GR . . . .
C39 C 0.4585(3) 0.1700(2) 0.5728(3) 0.0858(14) Uani 1 1 d . . . . .
H39A H 0.488503 0.159961 0.624962 0.129 Uiso 1 1 calc GR . . . .
H39B H 0.490747 0.142632 0.542004 0.129 Uiso 1 1 calc GR . . . .
H39C H 0.388209 0.158621 0.560752 0.129 Uiso 1 1 calc GR . . . .
C54 C 0.5827(4) 0.2125(3) 0.8073(3) 0.1037(17) Uani 1 1 d . . . . .
H54A H 0.541369 0.222470 0.757710 0.156 Uiso 1 1 calc GR . . . .
H54B H 0.547618 0.181230 0.832508 0.156 Uiso 1 1 calc GR . . . .
H54C H 0.644220 0.191106 0.803444 0.156 Uiso 1 1 calc GR . . . .
C45 C 0.3106(3) 0.5463(3) 0.5422(4) 0.120(2) Uani 1 1 d . . . . .
H45A H 0.355715 0.508614 0.562018 0.180 Uiso 1 1 calc GR . . . .
H45B H 0.334123 0.588334 0.569442 0.180 Uiso 1 1 calc GR . . . .
H45C H 0.307790 0.552826 0.489845 0.180 Uiso 1 1 calc GR . . . .
C44 C 0.1360(4) 0.5849(2) 0.5205(3) 0.115(2) Uani 1 1 d . . . . .
H44A H 0.132178 0.592156 0.468109 0.173 Uiso 1 1 calc GR . . . .
H44B H 0.157251 0.627259 0.547899 0.173 Uiso 1 1 calc GR . . . .
H44C H 0.070969 0.571714 0.525995 0.173 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.638(3) . ?
K1 N2 2.646(3) . ?
K1 C9 3.518(3) . ?
K1 C1 3.497(3) . ?
K1 C47 3.402(4) . ?
K1 C51 3.220(4) . ?
K1 C49 3.211(4) . ?
K1 C48 3.315(4) . ?
K1 C46 3.328(4) . ?
K1 C50 3.170(4) . ?
N1 C1 1.332(4) . ?
N1 C4 1.389(4) . ?
N2 C6 1.391(4) . ?
N2 C9 1.330(4) . ?
C6 C5 1.415(4) . ?
C6 C7 1.425(4) . ?
C9 C22 1.491(4) . ?
C9 C8 1.426(5) . ?
C5 C10 1.502(4) . ?
C5 C4 1.407(4) . ?
C22 C23 1.399(4) . ?
C22 C27 1.414(5) . ?
C11 C10 1.394(5) . ?
C11 C35 1.499(5) . ?
C11 C12 1.402(5) . ?
C23 C24 1.397(5) . ?
C23 C29 1.520(5) . ?
C7 C8 1.365(5) . ?
C24 C25 1.389(5) . ?
C10 C15 1.401(5) . ?
C1 C17 1.500(4) . ?
C1 C2 1.416(5) . ?
C4 C3 1.432(4) . ?
C27 C26 1.392(5) . ?
C27 C28 1.525(5) . ?
C17 C18 1.413(4) . ?
C17 C16 1.400(5) . ?
C26 C25 1.387(5) . ?
C18 C19 1.398(4) . ?
C18 C31 1.506(5) . ?
C29 C45 1.519(6) . ?
C29 C44 1.497(5) . ?
C15 C14 1.401(5) . ?
C15 C36 1.510(5) . ?
C16 C21 1.404(4) . ?
C16 C33 1.516(5) . ?
C25 C30 1.522(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.390(5) . ?
C20 C32 1.523(5) . ?
C2 C3 1.381(5) . ?
C31 C53 1.527(5) . ?
C31 C52 1.535(5) . ?
C28 C42 1.545(5) . ?
C28 C43 1.527(5) . ?
C33 C55 1.511(5) . ?
C33 C54 1.531(6) . ?
C12 C13 1.379(5) . ?
C32 C37 1.524(5) . ?
C32 C38 1.519(5) . ?
C14 C13 1.376(5) . ?
C30 C40 1.524(5) . ?
C30 C41 1.532(5) . ?
C47 C48 1.391(5) . ?
C47 C46 1.389(5) . ?
C47 C39 1.506(6) . ?
C51 C46 1.385(5) . ?
C51 C50 1.369(5) . ?
C13 C34 1.527(5) . ?
C49 C48 1.383(5) . ?
C49 C50 1.382(5) . ?

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
N1 K1 N2 70.11(8) . . ?
N1 K1 C9 88.98(8) . . ?
N1 K1 C1 19.31(8) . . ?
N1 K1 C47 141.44(9) . . ?
N1 K1 C51 155.61(10) . . ?
N1 K1 C49 118.59(10) . . ?
N1 K1 C48 122.92(9) . . ?
N1 K1 C46 164.66(9) . . ?
N1 K1 C50 131.55(10) . . ?
N2 K1 C9 18.95(8) . . ?
N2 K1 C1 89.36(8) . . ?
N2 K1 C47 142.35(9) . . ?
N2 K1 C51 120.69(9) . . ?
N2 K1 C49 157.79(10) . . ?
N2 K1 C48 166.05(10) . . ?
N2 K1 C46 124.73(9) . . ?
N2 K1 C50 133.55(10) . . ?
C1 K1 C9 108.15(8) . . ?
C47 K1 C9 125.57(9) . . ?
C47 K1 C1 124.18(9) . . ?
C51 K1 C9 102.58(9) . . ?
C51 K1 C1 141.16(9) . . ?
C51 K1 C47 42.79(10) . . ?
C51 K1 C48 49.88(10) . . ?
C51 K1 C46 24.36(9) . . ?
C49 K1 C9 143.94(9) . . ?
C49 K1 C1 100.05(9) . . ?
C49 K1 C47 42.66(10) . . ?
C49 K1 C51 43.32(10) . . ?
C49 K1 C48 24.40(9) . . ?
C49 K1 C46 49.53(10) . . ?
C48 K1 C9 147.91(9) . . ?
C48 K1 C1 103.89(9) . . ?
C48 K1 C47 23.86(9) . . ?
C48 K1 C46 41.93(10) . . ?
C46 K1 C9 106.03(9) . . ?
C46 K1 C1 145.82(9) . . ?
C46 K1 C47 23.79(9) . . ?
C50 K1 C9 119.07(10) . . ?
C50 K1 C1 116.57(10) . . ?
C50 K1 C47 50.29(10) . . ?
C50 K1 C51 24.72(9) . . ?
C50 K1 C49 25.01(9) . . ?
C50 K1 C48 43.41(10) . . ?
C50 K1 C46 43.02(10) . . ?
C1 N1 K1 119.8(2) . . ?
C1 N1 C4 105.6(3) . . ?
C4 N1 K1 134.5(2) . . ?
C6 N2 K1 133.6(2) . . ?
C9 N2 K1 120.8(2) . . ?
C9 N2 C6 105.4(3) . . ?
N2 C6 C5 126.2(3) . . ?
N2 C6 C7 109.7(3) . . ?
C5 C6 C7 123.9(3) . . ?
N2 C9 K1 40.25(15) . . ?
N2 C9 C22 120.9(3) . . ?
N2 C9 C8 112.3(3) . . ?
C22 C9 K1 81.32(18) . . ?
C8 C9 K1 152.2(2) . . ?
C8 C9 C22 126.4(3) . . ?
C6 C5 C10 115.6(3) . . ?
C4 C5 C6 128.4(3) . . ?
C4 C5 C10 115.9(3) . . ?
C23 C22 C9 119.0(3) . . ?
C23 C22 C27 119.8(3) . . ?
C27 C22 C9 121.2(3) . . ?
C10 C11 C35 120.7(3) . . ?
C10 C11 C12 118.5(3) . . ?
C12 C11 C35 120.7(3) . . ?
C22 C23 C29 121.1(3) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C29 120.0(3) . . ?
C8 C7 C6 106.8(3) . . ?
C25 C24 C23 122.0(3) . . ?
C11 C10 C5 119.6(3) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 C5 119.6(3) . . ?
N1 C1 K1 40.92(15) . . ?
N1 C1 C17 121.5(3) . . ?
N1 C1 C2 112.9(3) . . ?
C17 C1 K1 80.75(17) . . ?
C2 C1 K1 153.6(2) . . ?
C2 C1 C17 125.5(3) . . ?
N1 C4 C5 125.9(3) . . ?
N1 C4 C3 109.4(3) . . ?
C5 C4 C3 124.7(3) . . ?
C7 C8 C9 105.8(3) . . ?
C22 C27 C28 120.1(3) . . ?
C26 C27 C22 119.2(3) . . ?
C26 C27 C28 120.7(3) . . ?
C18 C17 C1 118.9(3) . . ?
C16 C17 C1 120.5(3) . . ?
C16 C17 C18 120.5(3) . . ?
C25 C26 C27 121.7(3) . . ?
C17 C18 C31 121.4(3) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C31 120.5(3) . . ?
C45 C29 C23 111.3(3) . . ?
C44 C29 C23 112.4(3) . . ?
C44 C29 C45 111.9(4) . . ?
C10 C15 C36 121.4(3) . . ?
C14 C15 C10 118.2(3) . . ?
C14 C15 C36 120.4(3) . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 C33 120.8(3) . . ?
C21 C16 C33 120.5(3) . . ?
C24 C25 C30 120.6(3) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C30 121.0(3) . . ?
C20 C19 C18 122.6(3) . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 C32 120.2(3) . . ?
C21 C20 C32 121.5(3) . . ?
C20 C21 C16 121.8(3) . . ?
C3 C2 C1 105.4(3) . . ?
C2 C3 C4 106.7(3) . . ?
C18 C31 C53 111.0(3) . . ?
C18 C31 C52 111.6(3) . . ?
C53 C31 C52 110.5(3) . . ?
C27 C28 C42 113.7(3) . . ?
C27 C28 C43 110.8(3) . . ?
C43 C28 C42 109.6(3) . . ?
C16 C33 C54 112.3(3) . . ?
C55 C33 C16 111.6(3) . . ?
C55 C33 C54 108.9(4) . . ?
C13 C12 C11 121.9(4) . . ?
C20 C32 C37 110.6(3) . . ?
C38 C32 C20 112.6(3) . . ?
C38 C32 C37 111.1(3) . . ?
C13 C14 C15 122.1(4) . . ?
C25 C30 C40 111.6(3) . . ?
C25 C30 C41 110.9(3) . . ?
C40 C30 C41 111.0(3) . . ?
C48 C47 K1 74.5(2) . . ?
C48 C47 C39 120.9(4) . . ?
C46 C47 K1 75.1(2) . . ?
C46 C47 C48 117.5(4) . . ?
C46 C47 C39 121.6(4) . . ?
C39 C47 K1 120.7(3) . . ?
C46 C51 K1 82.2(2) . . ?
C50 C51 K1 75.6(2) . . ?
C50 C51 C46 120.2(4) . . ?
C12 C13 C34 120.5(4) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C34 121.0(4) . . ?
C48 C49 K1 82.0(2) . . ?
C50 C49 K1 75.9(2) . . ?
C50 C49 C48 120.7(4) . . ?
C47 C48 K1 81.6(2) . . ?
C49 C48 K1 73.6(2) . . ?
C49 C48 C47 120.8(4) . . ?
C47 C46 K1 81.1(2) . . ?
C51 C46 K1 73.5(2) . . ?
C51 C46 C47 121.6(4) . . ?
C51 C50 K1 79.7(2) . . ?
C51 C50 C49 119.3(4) . . ?
C49 C50 K1 79.1(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_DPMBiCl2
_database_code_depnum_ccdc_archive 'CCDC 2214166'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-10-22 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H61 Bi Cl2 N2, 2(C7 H8)'
_chemical_formula_sum            'C62 H77 Bi Cl2 N2'
_chemical_formula_weight         1130.13
_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 0.0148 0.0070 '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'
Bi Bi -4.1724 7.4878 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8029(6)
_cell_length_b                   13.8511(7)
_cell_length_c                   20.2711(11)
_cell_angle_alpha                89.7190(10)
_cell_angle_beta                 77.7200(10)
_cell_angle_gamma                65.4490(10)
_cell_volume                     2932.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.04
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26039
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.939
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10283
_reflns_number_total             10388
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+4.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0696
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C46A-C37 \\sim C46-C37
 with sigma of 0.02
 C46-C47A \\sim C47A-C46A
 with sigma of 0.02
3. Others
 Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=1-FVAR(1)
 Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C40(H40), C26(H26), C41(H41), C27(H27), C46A(H46A), C46(H46)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C21(H21), C12(H12), C23(H23), C2(H2), C3(H3), C61(H61),
 C38(H38), C14(H14), C52(H52), C59(H59), C51(H51), C54(H54), C56(H56), C36(H36),
  C49(H49), C50(H50), C58(H58), C57(H57)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C48(H48D,H48E,H48F), C48(H48A,H48B,
 H48C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C32(H32A,
 H32B,H32C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C47A(H47A,H47B,H47C),
 C47(H47D,H47E,H47F)
;
_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
Bi1 Bi 0.49391(2) 0.67683(2) 0.72545(2) 0.01812(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52454(7) 0.48739(6) 0.68078(4) 0.03204(17) Uani 1 1 d . . . . .
Cl2 Cl 0.50946(7) 0.83114(6) 0.79168(4) 0.03127(16) Uani 1 1 d . . . . .
N2 N 0.4819(2) 0.60829(17) 0.82476(10) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.70455(19) 0.59678(17) 0.71388(11) 0.0150(4) Uani 1 1 d . . . . .
C19 C 0.7637(3) 0.6574(2) 0.59955(13) 0.0182(5) Uani 1 1 d . . . . .
C6 C 0.5839(3) 0.5367(2) 0.84948(13) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.7134(2) 0.5074(2) 0.82132(13) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.7927(2) 0.6028(2) 0.66125(13) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.5310(3) 0.5028(2) 0.90943(13) 0.0186(5) Uani 1 1 d . . . . .
H7 H 0.577671 0.454070 0.937461 0.022 Uiso 1 1 calc R . . . .
C9 C 0.3716(2) 0.6190(2) 0.86680(13) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.3999(3) 0.5530(2) 0.91986(13) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.339511 0.544860 0.956062 0.024 Uiso 1 1 calc R . . . .
C25 C 0.7837(3) 0.8173(2) 0.64981(15) 0.0237(6) Uani 1 1 d . . . . .
H25 H 0.769541 0.783100 0.692462 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7628(3) 0.7590(2) 0.59327(14) 0.0197(5) Uani 1 1 d . . . . .
C34 C 0.2429(3) 0.6924(2) 0.85806(14) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.8073(2) 0.4373(2) 0.86019(13) 0.0163(5) Uani 1 1 d . . . . .
C20 C 0.7543(3) 0.6016(2) 0.54457(13) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.7395(3) 0.6513(2) 0.48493(14) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.730913 0.615169 0.447925 0.028 Uiso 1 1 calc R . . . .
C39 C 0.1748(3) 0.6542(2) 0.82479(15) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.8789(3) 0.3290(2) 0.83846(13) 0.0191(5) Uani 1 1 d . . . . .
C40 C 0.2292(3) 0.5377(2) 0.79749(15) 0.0268(6) Uani 1 1 d . . . . .
H40 H 0.323343 0.505094 0.794950 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7371(3) 0.7521(2) 0.47788(14) 0.0239(6) Uani 1 1 d . . . . .
C12 C 0.9202(3) 0.4182(2) 0.94830(14) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.932812 0.448208 0.986643 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7686(3) 0.5366(2) 0.76101(13) 0.0162(5) Uani 1 1 d . . . . .
C13 C 0.9952(3) 0.3118(2) 0.92665(15) 0.0238(6) Uani 1 1 d . . . . .
C23 C 0.7487(3) 0.8045(2) 0.53239(14) 0.0233(6) Uani 1 1 d . . . . .
H23 H 0.746931 0.873438 0.528111 0.028 Uiso 1 1 calc R . . . .
C2 C 0.9154(3) 0.5470(2) 0.67368(14) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.994087 0.539060 0.644725 0.027 Uiso 1 1 calc R . . . .
C26 C 0.7708(3) 0.4866(2) 0.54768(14) 0.0237(6) Uani 1 1 d . . . . .
H26 H 0.744248 0.475735 0.596328 0.028 Uiso 1 1 calc R . . . .
C41 C 0.2536(3) 0.8351(2) 0.93264(17) 0.0307(7) Uani 1 1 d . . . . .
H41 H 0.347873 0.791507 0.916064 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9009(3) 0.5062(2) 0.73527(14) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.967652 0.465038 0.756629 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8266(3) 0.4832(2) 0.91578(13) 0.0192(5) Uani 1 1 d . . . . .
C35 C 0.1859(3) 0.7976(2) 0.88921(16) 0.0268(6) Uani 1 1 d . . . . .
C30 C 0.8214(4) 0.7374(3) 0.35173(17) 0.0468(9) Uani 1 1 d . . . . .
H30A H 0.906038 0.724671 0.358621 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.807966 0.774457 0.310831 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.816480 0.669060 0.346443 0.070 Uiso 1 1 calc GR . . . .
C61 C 0.5034(3) 0.2572(3) 0.8838(2) 0.0436(9) Uani 1 1 d . . . . .
H61 H 0.520573 0.295933 0.915862 0.052 Uiso 1 1 calc R . . . .
C16 C 0.7520(3) 0.5998(2) 0.93972(16) 0.0298(7) Uani 1 1 d . . . . .
H16A H 0.765300 0.642368 0.902630 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.781368 0.616574 0.978025 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.660684 0.616370 0.954111 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.7191(3) 0.8054(3) 0.41251(15) 0.0318(7) Uani 1 1 d . . . . .
H27 H 0.727801 0.873713 0.417171 0.038 Uiso 1 1 calc R . . . .
C48 C -0.1550(3) 1.0034(3) 0.8164(2) 0.0372(8) Uani 1 1 d . . . . .
H48D H -0.133608 1.032548 0.853511 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48E H -0.244019 1.047850 0.814840 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48F H -0.098047 1.002802 0.773319 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48A H -0.115598 1.046178 0.832027 0.056 Uiso 0.546(12) 1 calc GR . P A -1
H48B H -0.244447 1.049374 0.816512 0.056 Uiso 0.546(12) 1 calc GR . P A -1
H48C H -0.108364 0.970622 0.770305 0.056 Uiso 0.546(12) 1 calc GR . P A -1
C38 C 0.0501(3) 0.7243(3) 0.8218(2) 0.0400(9) Uani 1 1 d . . . . .
H38 H 0.003438 0.699775 0.798845 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9730(3) 0.2678(2) 0.87210(15) 0.0234(6) Uani 1 1 d . . . . .
H14 H 1.022916 0.194371 0.857274 0.028 Uiso 1 1 calc R . . . .
C52 C 0.3692(3) 0.8995(3) 0.63925(18) 0.0344(7) Uani 1 1 d . . . . .
H52 H 0.407094 0.947437 0.642088 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9125(3) 0.4097(2) 0.52166(18) 0.0360(8) Uani 1 1 d . . . . .
H28A H 0.940942 0.418478 0.473875 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.922888 0.336174 0.526129 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.963929 0.425392 0.548379 0.054 Uiso 1 1 calc GR . . . .
C45 C 0.2274(4) 0.9525(3) 0.92843(19) 0.0399(8) Uani 1 1 d . . . . .
H45A H 0.242771 0.966883 0.880745 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.284376 0.968448 0.950752 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.138092 0.997451 0.951093 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.1693(3) 0.4785(3) 0.84687(17) 0.0341(7) Uani 1 1 d . . . . .
H43A H 0.190505 0.481389 0.890787 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.202896 0.403991 0.828665 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.076064 0.512343 0.852757 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.9223(3) 0.8042(3) 0.63355(17) 0.0329(7) Uani 1 1 d . . . . .
H32A H 0.980431 0.728383 0.630617 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.934768 0.843236 0.669481 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.940578 0.832435 0.590134 0.049 Uiso 1 1 calc GR . . . .
C59 C 0.4487(3) 0.1191(3) 0.8558(2) 0.0484(10) Uani 1 1 d . . . . .
H59 H 0.428409 0.060697 0.867467 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4255(3) 0.8169(3) 0.58842(17) 0.0392(8) Uani 1 1 d . . . . .
H51 H 0.502067 0.807914 0.556862 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2053(3) 0.8416(3) 0.68119(18) 0.0330(7) Uani 1 1 d . . . . .
H54 H 0.130328 0.848589 0.713393 0.040 Uiso 1 1 calc R . . . .
C56 C 0.5090(4) 0.2860(3) 0.8199(2) 0.0456(9) Uani 1 1 d . . . . .
H56 H 0.530272 0.343823 0.807914 0.055 Uiso 1 1 calc R . . . .
C42 C 0.2101(4) 0.5235(4) 0.72651(18) 0.0443(9) Uani 1 1 d . . . . .
H42A H 0.118370 0.551179 0.728181 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.252105 0.447605 0.710231 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.247660 0.562621 0.695611 0.066 Uiso 1 1 calc GR . . . .
C17 C 1.0994(3) 0.2447(3) 0.96178(18) 0.0362(8) Uani 1 1 d . . . . .
H17A H 1.153409 0.281375 0.965448 0.054 Uiso 1 1 calc GR . . . .
H17B H 1.151848 0.175441 0.935372 0.054 Uiso 1 1 calc GR . . . .
H17C H 1.060195 0.233858 1.007239 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.0621(3) 0.8631(3) 0.8847(2) 0.0436(9) Uani 1 1 d . . . . .
H36 H 0.023487 0.934353 0.905087 0.052 Uiso 1 1 calc R . . . .
C60 C 0.4732(3) 0.1725(3) 0.9047(2) 0.0435(9) Uani 1 1 d . . . . .
C18 C 0.8561(3) 0.2772(2) 0.78016(15) 0.0276(6) Uani 1 1 d . . . . .
H18A H 0.764456 0.295910 0.787117 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.903514 0.199622 0.778003 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.885671 0.302567 0.737589 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.6914(3) 0.9354(2) 0.66272(16) 0.0305(7) Uani 1 1 d . . . . .
H33A H 0.708982 0.972156 0.623076 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.702966 0.966895 0.702563 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.603151 0.942984 0.670803 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.2617(3) 0.7593(3) 0.62926(19) 0.0373(8) Uani 1 1 d . . . . .
H49 H 0.223893 0.711483 0.625820 0.045 Uiso 1 1 calc R . . . .
C37 C -0.0073(3) 0.8286(3) 0.8515(3) 0.0515(11) Uani 1 1 d D . . . .
C44 C 0.2153(4) 0.8145(3) 1.00660(18) 0.0417(9) Uani 1 1 d . . . . .
H44A H 0.124139 0.859564 1.024926 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.265966 0.831369 1.033329 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.231469 0.739329 1.008837 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.5853(4) 0.8331(4) 0.4021(2) 0.0578(11) Uani 1 1 d . . . . .
H31A H 0.573030 0.767671 0.398705 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.575640 0.868113 0.360180 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.521316 0.881215 0.440565 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.6904(4) 0.4591(3) 0.50874(17) 0.0369(8) Uani 1 1 d . . . . .
H29A H 0.600743 0.510948 0.523424 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.697199 0.387481 0.517493 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.721144 0.461104 0.460105 0.055 Uiso 1 1 calc GR . . . .
C53 C 0.2576(3) 0.9139(2) 0.68647(17) 0.0314(7) Uani 1 1 d . . . . .
C50 C 0.3704(3) 0.7467(3) 0.58331(17) 0.0395(8) Uani 1 1 d . . . . .
H50 H 0.408448 0.690234 0.547982 0.047 Uiso 1 1 calc R . . . .
C58 C 0.4531(4) 0.1481(4) 0.7915(2) 0.0586(12) Uani 1 1 d . . . . .
H58 H 0.434630 0.110366 0.759408 0.070 Uiso 1 1 calc R . . . .
C57 C 0.4841(4) 0.2318(3) 0.7719(2) 0.0561(11) Uani 1 1 d . . . . .
H57 H 0.488071 0.251376 0.726776 0.067 Uiso 1 1 calc R . . . .
C55 C 0.1951(4) 1.0047(3) 0.7410(2) 0.0512(10) Uani 1 1 d . . . . .
H55A H 0.261115 1.016847 0.757153 0.077 Uiso 1 1 calc GR . . . .
H55B H 0.141652 0.987357 0.778778 0.077 Uiso 1 1 calc GR . . . .
H55C H 0.141712 1.069185 0.722776 0.077 Uiso 1 1 calc GR . . . .
C46A C -0.1383(6) 0.8898(6) 0.8282(6) 0.023(2) Uani 0.454(12) 1 d D . P A 1
H46A H -0.141790 0.851641 0.787428 0.028 Uiso 0.454(12) 1 calc R . P A 1
C62 C 0.4708(5) 0.1402(3) 0.9739(3) 0.0634(12) Uani 1 1 d . . . . .
H62A H 0.537924 0.068027 0.972494 0.095 Uiso 1 1 calc GR . . . .
H62B H 0.387112 0.141225 0.994035 0.095 Uiso 1 1 calc GR . . . .
H62C H 0.485897 0.189838 1.001309 0.095 Uiso 1 1 calc GR . . . .
C47A C -0.2365(7) 0.8930(7) 0.8900(5) 0.034(3) Uani 0.454(12) 1 d D . P A 1
H47A H -0.224858 0.925478 0.929367 0.051 Uiso 0.454(12) 1 calc GR . P A 1
H47B H -0.226292 0.820345 0.897931 0.051 Uiso 0.454(12) 1 calc GR . P A 1
H47C H -0.322476 0.935441 0.882921 0.051 Uiso 0.454(12) 1 calc GR . P A 1
C46 C -0.1495(5) 0.9131(5) 0.8655(5) 0.0244(17) Uani 0.546(12) 1 d D . P A -1
H46 H -0.181335 0.943388 0.914029 0.029 Uiso 0.546(12) 1 calc R . P A -1
C47 C -0.2310(5) 0.8616(5) 0.8467(4) 0.0292(19) Uani 0.546(12) 1 d . . P A -1
H47D H -0.319567 0.915358 0.852957 0.044 Uiso 0.546(12) 1 calc GR . P A -1
H47E H -0.228659 0.804506 0.875891 0.044 Uiso 0.546(12) 1 calc GR . P A -1
H47F H -0.197447 0.831844 0.799223 0.044 Uiso 0.546(12) 1 calc GR . 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
Bi1 Cl1 2.6327(7) . ?
Bi1 Cl2 2.6199(7) . ?
Bi1 N2 2.224(2) . ?
Bi1 N1 2.220(2) . ?
N2 C6 1.394(3) . ?
N2 C9 1.346(3) . ?
N1 C1 1.351(3) . ?
N1 C4 1.398(3) . ?
C19 C1 1.487(4) . ?
C19 C24 1.408(4) . ?
C19 C20 1.408(4) . ?
C6 C5 1.394(4) . ?
C6 C7 1.415(4) . ?
C5 C10 1.503(3) . ?
C5 C4 1.399(4) . ?
C1 C2 1.408(4) . ?
C7 C8 1.375(4) . ?
C9 C8 1.411(4) . ?
C9 C34 1.484(4) . ?
C25 C24 1.524(4) . ?
C25 C32 1.530(4) . ?
C25 C33 1.528(4) . ?
C24 C23 1.394(4) . ?
C34 C39 1.403(4) . ?
C34 C35 1.410(4) . ?
C10 C15 1.398(4) . ?
C10 C11 1.401(4) . ?
C20 C21 1.396(4) . ?
C20 C26 1.525(4) . ?
C21 C22 1.391(4) . ?
C39 C40 1.524(4) . ?
C39 C38 1.400(4) . ?
C15 C14 1.396(4) . ?
C15 C18 1.512(4) . ?
C40 C43 1.532(4) . ?
C40 C42 1.529(4) . ?
C22 C23 1.386(4) . ?
C22 C27 1.525(4) . ?
C12 C13 1.381(4) . ?
C12 C11 1.393(4) . ?
C4 C3 1.413(4) . ?
C13 C14 1.388(4) . ?
C13 C17 1.516(4) . ?
C2 C3 1.375(4) . ?
C26 C28 1.536(4) . ?
C26 C29 1.514(4) . ?
C41 C35 1.527(5) . ?
C41 C45 1.530(4) . ?
C41 C44 1.532(5) . ?
C11 C16 1.505(4) . ?
C35 C36 1.386(5) . ?
C30 C27 1.516(5) . ?
C61 C56 1.349(6) . ?
C61 C60 1.400(5) . ?
C27 C31 1.525(5) . ?
C48 C46A 1.527(7) . ?
C48 C46 1.584(7) . ?
C38 C37 1.390(6) . ?
C52 C51 1.379(5) . ?
C52 C53 1.392(5) . ?
C59 C60 1.386(6) . ?
C59 C58 1.358(7) . ?
C51 C50 1.391(5) . ?
C54 C49 1.391(5) . ?
C54 C53 1.392(5) . ?
C56 C57 1.382(6) . ?
C36 C37 1.383(6) . ?
C60 C62 1.468(6) . ?
C49 C50 1.361(5) . ?
C37 C46A 1.598(7) . ?
C37 C46 1.561(6) . ?
C53 C55 1.498(5) . ?
C58 C57 1.386(6) . ?
C46A C47A 1.501(14) . ?
C46A C46 0.787(8) . ?
C46A C47 1.291(9) . ?
C47A C46 1.182(9) . ?
C47A C47 0.958(10) . ?
C46 C47 1.519(11) . ?

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 Bi1 Cl1 162.99(3) . . ?
N2 Bi1 Cl1 82.25(6) . . ?
N2 Bi1 Cl2 85.06(6) . . ?
N1 Bi1 Cl1 83.57(6) . . ?
N1 Bi1 Cl2 84.22(6) . . ?
N1 Bi1 N2 85.66(8) . . ?
C6 N2 Bi1 126.65(17) . . ?
C9 N2 Bi1 124.13(17) . . ?
C9 N2 C6 108.7(2) . . ?
C1 N1 Bi1 125.46(17) . . ?
C1 N1 C4 108.2(2) . . ?
C4 N1 Bi1 126.21(17) . . ?
C24 C19 C1 119.3(2) . . ?
C20 C19 C1 119.6(2) . . ?
C20 C19 C24 120.5(2) . . ?
N2 C6 C7 107.2(2) . . ?
C5 C6 N2 126.0(2) . . ?
C5 C6 C7 126.8(2) . . ?
C6 C5 C10 117.2(2) . . ?
C6 C5 C4 128.0(2) . . ?
C4 C5 C10 114.8(2) . . ?
N1 C1 C19 125.0(2) . . ?
N1 C1 C2 109.1(2) . . ?
C2 C1 C19 125.9(2) . . ?
C8 C7 C6 107.8(2) . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 C34 123.8(2) . . ?
C8 C9 C34 127.1(2) . . ?
C7 C8 C9 107.3(2) . . ?
C24 C25 C32 109.8(2) . . ?
C24 C25 C33 113.1(2) . . ?
C33 C25 C32 110.2(3) . . ?
C19 C24 C25 121.7(2) . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 C25 119.5(2) . . ?
C39 C34 C9 120.0(3) . . ?
C39 C34 C35 120.8(3) . . ?
C35 C34 C9 118.9(3) . . ?
C15 C10 C5 119.9(2) . . ?
C15 C10 C11 120.8(2) . . ?
C11 C10 C5 119.1(2) . . ?
C19 C20 C26 121.1(2) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C26 120.5(2) . . ?
C22 C21 C20 122.2(3) . . ?
C34 C39 C40 121.5(3) . . ?
C38 C39 C34 118.2(3) . . ?
C38 C39 C40 120.1(3) . . ?
C10 C15 C18 121.6(2) . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C18 119.8(2) . . ?
C39 C40 C43 109.6(3) . . ?
C39 C40 C42 113.0(3) . . ?
C42 C40 C43 110.3(3) . . ?
C21 C22 C27 121.2(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 120.3(3) . . ?
C13 C12 C11 122.2(3) . . ?
N1 C4 C5 126.7(2) . . ?
N1 C4 C3 107.5(2) . . ?
C5 C4 C3 125.8(2) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C17 120.7(3) . . ?
C14 C13 C17 120.9(3) . . ?
C22 C23 C24 121.8(3) . . ?
C3 C2 C1 107.7(2) . . ?
C20 C26 C28 110.0(2) . . ?
C29 C26 C20 113.7(2) . . ?
C29 C26 C28 109.6(3) . . ?
C35 C41 C45 113.4(3) . . ?
C35 C41 C44 109.8(3) . . ?
C45 C41 C44 109.9(3) . . ?
C2 C3 C4 107.5(2) . . ?
C10 C11 C16 121.9(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C16 119.8(2) . . ?
C34 C35 C41 120.8(3) . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C41 120.6(3) . . ?
C56 C61 C60 122.7(4) . . ?
C30 C27 C22 111.6(3) . . ?
C30 C27 C31 111.3(3) . . ?
C31 C27 C22 111.0(3) . . ?
C46A C48 C46 29.2(3) . . ?
C37 C38 C39 121.9(3) . . ?
C13 C14 C15 121.6(3) . . ?
C51 C52 C53 121.1(3) . . ?
C58 C59 C60 121.6(4) . . ?
C52 C51 C50 120.1(3) . . ?
C49 C54 C53 120.7(3) . . ?
C61 C56 C57 120.3(4) . . ?
C37 C36 C35 122.4(3) . . ?
C61 C60 C62 122.1(4) . . ?
C59 C60 C61 116.1(4) . . ?
C59 C60 C62 121.8(4) . . ?
C50 C49 C54 120.7(3) . . ?
C38 C37 C46A 108.1(5) . . ?
C38 C37 C46 130.6(4) . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 C46A 132.8(4) . . ?
C36 C37 C46 110.2(4) . . ?
C46 C37 C46A 28.8(3) . . ?
C52 C53 C54 117.9(3) . . ?
C52 C53 C55 121.1(3) . . ?
C54 C53 C55 120.9(3) . . ?
C49 C50 C51 119.6(3) . . ?
C59 C58 C57 121.2(4) . . ?
C56 C57 C58 118.1(4) . . ?
C48 C46A C37 108.2(5) . . ?
C47A C46A C48 109.0(7) . . ?
C47A C46A C37 102.3(7) . . ?
C46 C46A C48 79.4(8) . . ?
C46 C46A C37 73.0(7) . . ?
C46 C46A C47A 51.4(9) . . ?
C46 C46A C47 90.6(11) . . ?
C47 C46A C48 124.9(6) . . ?
C47 C46A C37 120.2(6) . . ?
C47 C46A C47A 39.2(5) . . ?
C46 C47A C46A 31.3(4) . . ?
C47 C47A C46A 58.5(7) . . ?
C47 C47A C46 89.8(10) . . ?
C37 C46 C48 107.3(4) . . ?
C46A C46 C48 71.4(7) . . ?
C46A C46 C37 78.2(7) . . ?
C46A C46 C47A 97.3(12) . . ?
C46A C46 C47 58.2(8) . . ?
C47A C46 C48 125.4(6) . . ?
C47A C46 C37 122.7(6) . . ?
C47A C46 C47 39.1(6) . . ?
C47 C46 C48 107.4(6) . . ?
C47 C46 C37 109.1(5) . . ?
C46A C47 C46 31.2(4) . . ?
C47A C47 C46A 82.3(9) . . ?
C47A C47 C46 51.1(7) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 347 25 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMSb
_database_code_depnum_ccdc_archive 'CCDC 2214167'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-10-22 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H61 N2 Sb'
_chemical_formula_sum            'C48 H61 N2 Sb'
_chemical_formula_weight         787.73
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 '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                   15.4132(8)
_cell_length_b                   13.2255(7)
_cell_length_c                   21.3888(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.634(2)
_cell_angle_gamma                90
_cell_volume                     4351.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.74
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5116
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.6816.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.077
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6538
_reflns_number_total             7969
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.075
_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)+(0.0566P)²+0.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1008
_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.a Ternary CH refined with riding coordinates:
 C43(H43), C40(H40), C37(H37), C34(H34), C31(H31), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C26(H26), C7(H7), C14(H14), C12(H12), C3(H3), C2(H2),
 C20(H20), C18(H18)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C32(H32A,H32B,H32C), C30(H30A,
 H30B,H30C), C42(H42A,H42B,H42C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C),
 C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C28(H28A,H28B,
 H28C)
;
_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
Sb1 Sb 0.60433(2) 0.58283(2) 0.31223(2) 0.02301(9) Uani 1 1 d . . . . .
N2 N 0.63683(14) 0.68328(15) 0.38546(9) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.47520(13) 0.62479(17) 0.32343(10) 0.0207(5) Uani 1 1 d . . . . .
C24 C 0.88137(17) 0.6515(2) 0.28408(12) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.899845 0.681622 0.246862 0.027 Uiso 1 1 calc R . . . .
C6 C 0.58179(17) 0.73212(19) 0.42610(11) 0.0191(6) Uani 1 1 d . . . . .
C23 C 0.81792(17) 0.7000(2) 0.31631(12) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.72024(17) 0.70175(19) 0.40560(12) 0.0199(6) Uani 1 1 d . . . . .
C25 C 0.91873(18) 0.5611(2) 0.30394(13) 0.0229(6) Uani 1 1 d . . . . .
C5 C 0.49142(17) 0.73433(19) 0.41749(12) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.35567(18) 0.8885(2) 0.55898(13) 0.0243(6) Uani 1 1 d . . . . .
C8 C 0.72108(18) 0.7618(2) 0.45954(12) 0.0232(6) Uani 1 1 d . . . . .
H8 H 0.771360 0.785914 0.482873 0.028 Uiso 1 1 calc R . . . .
C43 C 0.78116(17) 0.8017(2) 0.29386(12) 0.0235(6) Uani 1 1 d . . . . .
H43 H 0.723618 0.810593 0.312289 0.028 Uiso 1 1 calc R . . . .
C26 C 0.89255(17) 0.5192(2) 0.35963(12) 0.0227(6) Uani 1 1 d . . . . .
H26 H 0.919037 0.458328 0.374741 0.027 Uiso 1 1 calc R . . . .
C4 C 0.44137(17) 0.68794(19) 0.36933(12) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.63638(18) 0.7797(2) 0.47279(12) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.617802 0.817431 0.507289 0.027 Uiso 1 1 calc R . . . .
C48 C 0.4452(2) 0.6263(2) 0.52842(14) 0.0371(8) Uani 1 1 d . . . . .
H48A H 0.418172 0.587356 0.493420 0.056 Uiso 1 1 calc GR . . . .
H48B H 0.424022 0.601636 0.567866 0.056 Uiso 1 1 calc GR . . . .
H48C H 0.508509 0.618395 0.529311 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.44347(17) 0.78986(19) 0.46633(12) 0.0209(6) Uani 1 1 d . . . . .
C11 C 0.42102(17) 0.8910(2) 0.45848(12) 0.0230(6) Uani 1 1 d . . . . .
C15 C 0.42208(17) 0.7367(2) 0.52018(12) 0.0243(6) Uani 1 1 d . . . . .
C22 C 0.79116(16) 0.65542(19) 0.37145(12) 0.0187(6) Uani 1 1 d . . . . .
C46 C 0.3071(2) 0.9428(2) 0.60836(14) 0.0366(8) Uani 1 1 d . . . . .
H46A H 0.245537 0.923932 0.604087 0.055 Uiso 1 1 calc GR . . . .
H46B H 0.312798 1.015990 0.602900 0.055 Uiso 1 1 calc GR . . . .
H46C H 0.331588 0.923497 0.650070 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.37831(17) 0.7879(2) 0.56557(12) 0.0258(6) Uani 1 1 d . . . . .
H14 H 0.363613 0.752566 0.602103 0.031 Uiso 1 1 calc R . . . .
C27 C 0.82888(17) 0.5639(2) 0.39360(13) 0.0210(6) Uani 1 1 d . . . . .
C40 C 0.98698(17) 0.5098(2) 0.26694(13) 0.0262(6) Uani 1 1 d . . . . .
H40 H 0.991203 0.548684 0.227135 0.031 Uiso 1 1 calc R . . . .
C1 C 0.40765(19) 0.59006(19) 0.28584(13) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.37736(19) 0.9386(2) 0.50554(13) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.362022 1.007829 0.500613 0.033 Uiso 1 1 calc R . . . .
C37 C 0.80073(18) 0.5163(2) 0.45393(12) 0.0260(6) Uani 1 1 d . . . . .
H37 H 0.741885 0.543925 0.461434 0.031 Uiso 1 1 calc R . . . .
C41 C 0.9613(2) 0.4015(2) 0.24918(15) 0.0361(8) Uani 1 1 d . . . . .
H41A H 0.952636 0.362540 0.287256 0.054 Uiso 1 1 calc GR . . . .
H41B H 1.007603 0.370293 0.226422 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.907249 0.402190 0.222480 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.41597(19) 0.3754(2) 0.13611(13) 0.0296(7) Uani 1 1 d . . . . .
C45 C 0.8406(2) 0.8875(2) 0.31887(14) 0.0305(7) Uani 1 1 d . . . . .
H45A H 0.846562 0.884372 0.364715 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.815289 0.952730 0.305791 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.897989 0.880321 0.302071 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.35065(18) 0.6914(2) 0.35664(13) 0.0280(7) Uani 1 1 d . . . . .
H3 H 0.310504 0.728341 0.379664 0.034 Uiso 1 1 calc R . . . .
C34 C 0.38798(19) 0.3748(2) 0.31251(13) 0.0292(7) Uani 1 1 d . . . . .
H34 H 0.411421 0.427277 0.342749 0.035 Uiso 1 1 calc R . . . .
C16 C 0.41960(16) 0.5153(2) 0.23526(12) 0.0221(6) Uani 1 1 d . . . . .
C2 C 0.33047(18) 0.6320(2) 0.30514(13) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.273938 0.621309 0.285944 0.034 Uiso 1 1 calc R . . . .
C17 C 0.43914(18) 0.5470(2) 0.17494(13) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.40163(17) 0.3450(2) 0.19673(12) 0.0279(7) Uani 1 1 d . . . . .
H20 H 0.389434 0.275821 0.204250 0.034 Uiso 1 1 calc R . . . .
C44 C 0.7660(2) 0.8094(2) 0.22302(13) 0.0326(7) Uani 1 1 d . . . . .
H44A H 0.822046 0.807996 0.203776 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.735889 0.872830 0.212165 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.730380 0.752209 0.207487 0.049 Uiso 1 1 calc GR . . . .
C47 C 0.4422(2) 0.9489(2) 0.40049(13) 0.0334(7) Uani 1 1 d . . . . .
H47A H 0.501714 0.933172 0.390046 0.050 Uiso 1 1 calc GR . . . .
H47B H 0.437165 1.021639 0.408330 0.050 Uiso 1 1 calc GR . . . .
H47C H 0.401504 0.929562 0.365484 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.40450(19) 0.4122(2) 0.24679(14) 0.0258(7) Uani 1 1 d . . . . .
C32 C 0.3441(2) 0.3438(2) 0.02981(14) 0.0413(8) Uani 1 1 d . . . . .
H32A H 0.287986 0.358441 0.046894 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.336048 0.293810 -0.003886 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.368266 0.406069 0.013177 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.43737(18) 0.4764(2) 0.12664(13) 0.0277(7) Uani 1 1 d . . . . .
H18 H 0.451145 0.497694 0.086021 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4066(2) 0.3017(2) 0.08161(13) 0.0333(7) Uani 1 1 d . . . . .
H31 H 0.380629 0.238063 0.097325 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5425(2) 0.6710(2) 0.12949(15) 0.0461(9) Uani 1 1 d . . . . .
H30A H 0.590002 0.641561 0.156194 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.553582 0.743232 0.123549 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.538983 0.636924 0.088720 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.4572(2) 0.6575(2) 0.16054(13) 0.0354(8) Uani 1 1 d . . . . .
H29 H 0.461541 0.695282 0.201110 0.042 Uiso 1 1 calc R . . . .
C42 C 1.0763(2) 0.5124(3) 0.30180(16) 0.0511(10) Uani 1 1 d . . . . .
H42A H 1.091376 0.582289 0.313074 0.077 Uiso 1 1 calc GR . . . .
H42B H 1.119732 0.485005 0.274824 0.077 Uiso 1 1 calc GR . . . .
H42C H 1.075301 0.471372 0.339922 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.4356(2) 0.2761(3) 0.32877(15) 0.0468(9) Uani 1 1 d . . . . .
H36A H 0.410319 0.221444 0.302615 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.429703 0.260043 0.373029 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.497272 0.283589 0.321116 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.2913(2) 0.3644(3) 0.32159(17) 0.0524(9) Uani 1 1 d . . . . .
H35A H 0.263301 0.430668 0.316528 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.283160 0.338463 0.363735 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.265256 0.317374 0.290375 0.079 Uiso 1 1 calc GR . . . .
C33 C 0.4935(2) 0.2751(3) 0.05731(15) 0.0497(10) Uani 1 1 d . . . . .
H33A H 0.521168 0.336461 0.042363 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.484973 0.226815 0.022708 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.530733 0.244689 0.091078 0.075 Uiso 1 1 calc GR . . . .
C38 C 0.7922(3) 0.4026(2) 0.45002(16) 0.0464(10) Uani 1 1 d . . . . .
H38A H 0.756012 0.384361 0.412373 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.765032 0.377426 0.487201 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.849939 0.372276 0.447959 0.070 Uiso 1 1 calc GR . . . .
C39 C 0.8612(3) 0.5468(3) 0.50957(15) 0.0535(10) Uani 1 1 d . . . . .
H39A H 0.919837 0.521384 0.503672 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.840024 0.517982 0.547975 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.862727 0.620678 0.512967 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.3823(3) 0.7022(3) 0.12007(17) 0.0575(10) Uani 1 1 d . . . . .
H28A H 0.376587 0.666293 0.079955 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.393717 0.773974 0.112567 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.328338 0.695331 0.141562 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 N2 2.090(2) . ?
Sb1 N1 2.095(2) . ?
N2 C6 1.409(3) . ?
N2 C9 1.352(3) . ?
N1 C4 1.414(3) . ?
N1 C1 1.355(3) . ?
C24 C23 1.389(4) . ?
C24 C25 1.382(4) . ?
C6 C5 1.394(4) . ?
C6 C7 1.412(4) . ?
C23 C43 1.525(4) . ?
C23 C22 1.404(4) . ?
C9 C8 1.400(4) . ?
C9 C22 1.485(4) . ?
C25 C26 1.396(4) . ?
C25 C40 1.516(4) . ?
C5 C4 1.390(4) . ?
C5 C10 1.508(3) . ?
C13 C46 1.513(4) . ?
C13 C14 1.381(4) . ?
C13 C12 1.380(4) . ?
C8 C7 1.374(4) . ?
C43 C45 1.534(4) . ?
C43 C44 1.522(4) . ?
C26 C27 1.390(4) . ?
C4 C3 1.408(4) . ?
C48 C15 1.510(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.396(4) . ?
C11 C47 1.511(4) . ?
C15 C14 1.392(4) . ?
C22 C27 1.411(4) . ?
C27 C37 1.523(4) . ?
C40 C41 1.528(4) . ?
C40 C42 1.524(4) . ?
C1 C16 1.486(4) . ?
C1 C2 1.398(4) . ?
C37 C38 1.512(4) . ?
C37 C39 1.519(4) . ?
C19 C20 1.389(4) . ?
C19 C18 1.394(4) . ?
C19 C31 1.519(4) . ?
C3 C2 1.372(4) . ?
C34 C21 1.526(4) . ?
C34 C36 1.527(4) . ?
C34 C35 1.521(4) . ?
C16 C17 1.407(4) . ?
C16 C21 1.408(4) . ?
C17 C18 1.392(4) . ?
C17 C29 1.522(4) . ?
C20 C21 1.390(4) . ?
C32 C31 1.526(4) . ?
C31 C33 1.508(4) . ?
C30 C29 1.522(4) . ?
C29 C28 1.518(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sb1 N1 86.00(8) . . ?
C6 N2 Sb1 128.93(17) . . ?
C9 N2 Sb1 122.11(17) . . ?
C9 N2 C6 108.5(2) . . ?
C4 N1 Sb1 129.12(17) . . ?
C1 N1 Sb1 122.85(17) . . ?
C1 N1 C4 108.0(2) . . ?
C25 C24 C23 122.7(2) . . ?
N2 C6 C7 106.6(2) . . ?
C5 C6 N2 124.3(2) . . ?
C5 C6 C7 129.0(2) . . ?
C24 C23 C43 120.7(2) . . ?
C24 C23 C22 118.5(2) . . ?
C22 C23 C43 120.8(2) . . ?
N2 C9 C8 108.9(2) . . ?
N2 C9 C22 118.9(2) . . ?
C8 C9 C22 132.1(2) . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 C40 121.0(2) . . ?
C26 C25 C40 121.1(2) . . ?
C6 C5 C10 116.6(2) . . ?
C4 C5 C6 126.3(2) . . ?
C4 C5 C10 117.1(2) . . ?
C14 C13 C46 121.2(3) . . ?
C12 C13 C46 120.5(3) . . ?
C12 C13 C14 118.3(3) . . ?
C7 C8 C9 108.0(2) . . ?
C23 C43 C45 109.9(2) . . ?
C44 C43 C23 113.7(2) . . ?
C44 C43 C45 110.4(2) . . ?
C27 C26 C25 121.9(2) . . ?
C5 C4 N1 124.3(2) . . ?
C5 C4 C3 128.8(2) . . ?
C3 C4 N1 106.9(2) . . ?
C8 C7 C6 108.0(2) . . ?
C11 C10 C5 121.0(2) . . ?
C11 C10 C15 120.7(2) . . ?
C15 C10 C5 118.3(2) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C47 121.5(2) . . ?
C12 C11 C47 120.2(3) . . ?
C10 C15 C48 120.9(2) . . ?
C14 C15 C48 120.7(2) . . ?
C14 C15 C10 118.5(2) . . ?
C23 C22 C9 120.3(2) . . ?
C23 C22 C27 120.4(2) . . ?
C27 C22 C9 119.3(2) . . ?
C13 C14 C15 121.9(3) . . ?
C26 C27 C22 118.6(2) . . ?
C26 C27 C37 121.0(2) . . ?
C22 C27 C37 120.3(2) . . ?
C25 C40 C41 111.8(2) . . ?
C25 C40 C42 111.7(2) . . ?
C42 C40 C41 110.7(3) . . ?
N1 C1 C16 122.1(2) . . ?
N1 C1 C2 109.0(2) . . ?
C2 C1 C16 128.8(3) . . ?
C13 C12 C11 122.3(3) . . ?
C38 C37 C27 113.1(2) . . ?
C38 C37 C39 110.7(3) . . ?
C39 C37 C27 111.1(2) . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C31 121.2(3) . . ?
C18 C19 C31 121.0(3) . . ?
C2 C3 C4 107.9(2) . . ?
C21 C34 C36 112.4(2) . . ?
C35 C34 C21 111.6(2) . . ?
C35 C34 C36 110.7(3) . . ?
C17 C16 C1 120.8(2) . . ?
C17 C16 C21 119.8(2) . . ?
C21 C16 C1 119.2(2) . . ?
C3 C2 C1 108.1(3) . . ?
C16 C17 C29 121.6(2) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C29 119.3(2) . . ?
C19 C20 C21 122.4(3) . . ?
C16 C21 C34 120.9(2) . . ?
C20 C21 C34 120.3(2) . . ?
C20 C21 C16 118.8(3) . . ?
C17 C18 C19 121.9(3) . . ?
C19 C31 C32 110.4(2) . . ?
C33 C31 C19 111.8(3) . . ?
C33 C31 C32 111.6(3) . . ?
C30 C29 C17 112.0(2) . . ?
C28 C29 C17 110.4(3) . . ?
C28 C29 C30 110.6(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_DPMSbCl2
_database_code_depnum_ccdc_archive 'CCDC 2214165'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H61 Cl2 N2 Sb, 2(C6 H6)'
_chemical_formula_sum            'C60 H73 Cl2 N2 Sb'
_chemical_formula_weight         1014.85
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7747(14)
_cell_length_b                   13.6594(16)
_cell_length_c                   20.446(2)
_cell_angle_alpha                90.015(4)
_cell_angle_beta                 103.015(4)
_cell_angle_gamma                114.680(3)
_cell_volume                     2894.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      54.11
_cell_measurement_theta_min      5.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48124
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.344
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      129.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.957
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10143
_reflns_number_total             10329
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.070
_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)+(0.0358P)²+46.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2166
_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.a Ternary CH refined with riding coordinates:
 C48(H48), C25(H25), C27(H27), C40(H40), C26(H26), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C2(H2), C8(H8), C7(H7), C21(H21), C12(H12), C14(H14),
 C53(H53), C36(H36), C38(H38), C54(H54), C52(H52), C49(H49), C50(H50), C57(H57),
  C51(H51), C55(H55), C60(H60), C58(H58), C59(H59), C56(H56)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C46(H46A,H46B,
 H46C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C47(H47A,H47B,H47C), C31(H31A,
 H31B,H31C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C30(H30A,H30B,
 H30C)
;
_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
Sb1 Sb 0.50297(4) 0.83066(4) 0.27020(2) 0.02354(16) Uani 1 1 d . . . . .
Cl2 Cl 0.5292(2) 0.69008(17) 0.20193(11) 0.0449(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5274(2) 1.0124(2) 0.31702(10) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.4841(5) 0.8989(5) 0.1785(3) 0.0198(11) Uani 1 1 d . . . . .
N1 N 0.7062(5) 0.9118(5) 0.2861(3) 0.0179(11) Uani 1 1 d . . . . .
C19 C 0.7613(6) 0.8455(6) 0.3985(3) 0.0203(14) Uani 1 1 d . . . . .
C3 C 0.9032(6) 1.0039(6) 0.2680(4) 0.0244(15) Uani 1 1 d . . . . .
H3 H 0.971160 1.045577 0.247881 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7488(6) 0.8988(6) 0.4543(3) 0.0226(14) Uani 1 1 d . . . . .
C10 C 0.8063(6) 1.0637(6) 0.1387(3) 0.0202(14) Uani 1 1 d . . . . .
C5 C 0.7156(6) 0.9989(6) 0.1794(3) 0.0202(13) Uani 1 1 d . . . . .
C6 C 0.5838(6) 0.9681(6) 0.1516(3) 0.0195(13) Uani 1 1 d . . . . .
C9 C 0.3702(6) 0.8863(5) 0.1366(3) 0.0195(13) Uani 1 1 d . . . . .
C24 C 0.7593(6) 0.7425(6) 0.4017(3) 0.0213(14) Uani 1 1 d . . . . .
C34 C 0.2395(6) 0.8115(6) 0.1460(3) 0.0211(14) Uani 1 1 d . . . . .
C48 C 0.2305(7) 0.9723(6) 0.2057(4) 0.0236(14) Uani 1 1 d . . . . .
H48 H 0.324669 1.004340 0.207349 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7710(6) 0.9729(6) 0.2402(3) 0.0200(13) Uani 1 1 d . . . . .
C23 C 0.7415(7) 0.6919(6) 0.4607(4) 0.0278(16) Uani 1 1 d . . . . .
H23 H 0.740082 0.621974 0.463160 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7661(7) 1.0154(6) 0.4540(4) 0.0277(16) Uani 1 1 d . . . . .
H25 H 0.744774 1.029592 0.405846 0.033 Uiso 1 1 calc R . . . .
C2 C 0.9172(7) 0.9637(6) 0.3292(4) 0.0264(15) Uani 1 1 d . . . . .
H2 H 0.996407 0.973096 0.359023 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3962(7) 0.9488(6) 0.0823(4) 0.0249(15) Uani 1 1 d . . . . .
H8 H 0.333923 0.954987 0.046012 0.030 Uiso 1 1 calc R . . . .
C7 C 0.5277(7) 0.9990(6) 0.0913(3) 0.0243(15) Uani 1 1 d . . . . .
H7 H 0.572784 1.045959 0.062350 0.029 Uiso 1 1 calc R . . . .
C1 C 0.7933(7) 0.9060(6) 0.3398(3) 0.0222(14) Uani 1 1 d . . . . .
C27 C 0.7802(7) 0.6852(6) 0.3446(4) 0.0279(16) Uani 1 1 d . . . . .
H27 H 0.769518 0.723185 0.303431 0.034 Uiso 1 1 calc R . . . .
C21 C 0.7295(7) 0.8427(6) 0.5108(4) 0.0270(15) Uani 1 1 d . . . . .
H21 H 0.718133 0.876323 0.547992 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7260(7) 0.7402(6) 0.5153(4) 0.0265(15) Uani 1 1 d . . . . .
C15 C 0.8834(7) 1.1746(6) 0.1571(3) 0.0240(14) Uani 1 1 d . . . . .
C12 C 0.9075(7) 1.0702(6) 0.0475(4) 0.0244(15) Uani 1 1 d . . . . .
H12 H 0.915016 1.034810 0.009782 0.029 Uiso 1 1 calc R . . . .
C40 C 0.2471(8) 0.6611(7) 0.0770(4) 0.0348(18) Uani 1 1 d . . . . .
H40 H 0.342109 0.706859 0.093062 0.042 Uiso 1 1 calc R . . . .
C39 C 0.1802(7) 0.7041(6) 0.1172(4) 0.0275(16) Uani 1 1 d . . . . .
C43 C 0.2226(9) 0.5435(7) 0.0876(5) 0.046(2) Uani 1 1 d . . . . .
H43A H 0.248550 0.537588 0.135876 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.272955 0.521716 0.063526 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.130599 0.496088 0.070067 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.6842(8) 0.5680(6) 0.3275(4) 0.0349(18) Uani 1 1 d . . . . .
H29A H 0.699054 0.526981 0.365186 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.694765 0.538079 0.286847 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.596526 0.562766 0.319240 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.8170(7) 1.0100(6) 0.0834(3) 0.0237(14) Uani 1 1 d . . . . .
C16 C 0.8716(8) 1.2351(6) 0.2148(4) 0.0327(17) Uani 1 1 d . . . . .
H16A H 0.784083 1.230663 0.205581 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.934100 1.311247 0.219811 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.888766 1.202863 0.256519 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.9853(7) 1.1786(6) 0.0651(4) 0.0279(16) Uani 1 1 d . . . . .
C14 C 0.9732(7) 1.2302(7) 0.1198(4) 0.0307(16) Uani 1 1 d . . . . .
H14 H 1.027153 1.305233 0.132402 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1729(6) 0.8547(6) 0.1780(4) 0.0233(14) Uani 1 1 d . . . . .
C46 C 0.1698(8) 1.0340(7) 0.1580(4) 0.0356(18) Uani 1 1 d . . . . .
H46A H 0.186280 1.029159 0.113497 0.053 Uiso 1 1 calc GR . . . .
H46B H 0.207924 1.110222 0.176401 0.053 Uiso 1 1 calc GR . . . .
H46C H 0.076558 1.001950 0.153715 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.7374(8) 0.8906(7) 0.0638(4) 0.0379(19) Uani 1 1 d . . . . .
H18A H 0.748312 0.851391 0.103066 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.765469 0.866625 0.027742 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.646249 0.875936 0.047726 0.057 Uiso 1 1 calc GR . . . .
C53 C 0.2001(8) 0.6712(8) 0.3167(5) 0.044(2) Uani 1 1 d . . . . .
H53 H 0.129751 0.684453 0.292774 0.052 Uiso 1 1 calc R . . . .
C28 C 0.9187(8) 0.6946(8) 0.3620(4) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.980037 0.771128 0.367631 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.930230 0.656044 0.325429 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.933964 0.662528 0.404088 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.2173(8) 0.9873(8) 0.2773(4) 0.0387(19) Uani 1 1 d . . . . .
H47A H 0.125666 0.958187 0.276995 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.259723 1.064560 0.293657 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.257937 0.948584 0.307144 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.8129(10) 0.7425(9) 0.6393(4) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.895979 0.754475 0.630552 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.799837 0.700142 0.677885 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.812699 0.812517 0.649528 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.7052(8) 0.6812(7) 0.5775(4) 0.0373(19) Uani 1 1 d . . . . .
H26 H 0.706497 0.609629 0.569173 0.045 Uiso 1 1 calc R . . . .
C36 C 0.0479(7) 0.7866(6) 0.1811(4) 0.0302(16) Uani 1 1 d . . . . .
H36 H 0.002319 0.815101 0.202061 0.036 Uiso 1 1 calc R . . . .
C17 C 1.0825(8) 1.2392(8) 0.0258(5) 0.042(2) Uani 1 1 d . . . . .
H17A H 1.167692 1.245494 0.049751 0.063 Uiso 1 1 calc GR . . . .
H17B H 1.086080 1.311747 0.020936 0.063 Uiso 1 1 calc GR . . . .
H17C H 1.057052 1.199792 -0.019060 0.063 Uiso 1 1 calc GR . . . .
C37 C -0.0124(7) 0.6790(6) 0.1548(5) 0.0355(19) Uani 1 1 d . . . . .
C38 C 0.0549(7) 0.6395(6) 0.1226(4) 0.0357(18) Uani 1 1 d . . . . .
H38 H 0.014075 0.565913 0.103748 0.043 Uiso 1 1 calc R . . . .
C33 C 0.9053(9) 1.0929(7) 0.4852(5) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.929134 1.080951 0.532616 0.072 Uiso 1 1 calc GR . . . .
H33B H 0.915614 1.167680 0.482557 0.072 Uiso 1 1 calc GR . . . .
H33C H 0.961240 1.080198 0.460662 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.6740(11) 1.0357(9) 0.4890(5) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.584973 0.983747 0.468280 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.682430 1.109586 0.484006 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.695872 1.026605 0.537095 0.080 Uiso 1 1 calc GR . . . .
C41 C -0.1641(9) 0.4995(7) 0.1840(5) 0.042(2) Uani 1 1 d . . . . .
H41A H -0.140628 0.461517 0.152523 0.062 Uiso 1 1 calc GR . . . .
H41B H -0.253844 0.456113 0.185531 0.062 Uiso 1 1 calc GR . . . .
H41C H -0.107294 0.510582 0.229159 0.062 Uiso 1 1 calc GR . . . .
C54 C 0.2245(9) 0.5908(8) 0.2916(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.172146 0.549989 0.249653 0.059 Uiso 1 1 calc R . . . .
C52 C 0.2777(10) 0.7325(8) 0.3766(5) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.262471 0.789495 0.393550 0.059 Uiso 1 1 calc R . . . .
C44 C -0.1495(8) 0.6089(8) 0.1603(6) 0.048(2) Uani 1 1 d . . . . .
H44 H -0.165428 0.647686 0.196310 0.057 Uiso 1 1 calc R . . . .
C42 C 0.2067(9) 0.6736(8) 0.0019(4) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.114158 0.628170 -0.015642 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.255239 0.651133 -0.023143 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.224908 0.749595 -0.003605 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.3238(10) 0.5687(9) 0.3265(6) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.339560 0.512295 0.309267 0.064 Uiso 1 1 calc R . . . .
C50 C 0.3994(9) 0.6288(10) 0.3863(6) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.468012 0.613607 0.410524 0.073 Uiso 1 1 calc R . . . .
C57 C 0.4351(11) 0.3783(9) 0.1460(9) 0.080(5) Uani 1 1 d . . . . .
H57 H 0.404211 0.431864 0.135154 0.096 Uiso 1 1 calc R . . . .
C51 C 0.3786(10) 0.7108(9) 0.4122(5) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.432314 0.752066 0.453825 0.066 Uiso 1 1 calc R . . . .
C55 C 0.5041(9) 0.2493(8) 0.1150(7) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.523182 0.211680 0.083078 0.068 Uiso 1 1 calc R . . . .
C60 C 0.5141(10) 0.2220(9) 0.1783(6) 0.058(3) Uani 1 1 d . . . . .
H60 H 0.542373 0.167196 0.190296 0.070 Uiso 1 1 calc R . . . .
C45 C -0.2461(10) 0.5990(10) 0.0984(7) 0.067(3) Uani 1 1 d . . . . .
H45A H -0.234433 0.671336 0.086182 0.101 Uiso 1 1 calc GR . . . .
H45B H -0.332651 0.559478 0.105599 0.101 Uiso 1 1 calc GR . . . .
H45C H -0.235890 0.559388 0.061793 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.5744(10) 0.6592(9) 0.5890(5) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.567349 0.727799 0.593396 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.564644 0.623878 0.630369 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.506491 0.611759 0.550556 0.086 Uiso 1 1 calc GR . . . .
C58 C 0.4463(12) 0.3513(12) 0.2096(9) 0.087(5) Uani 1 1 d . . . . .
H58 H 0.427881 0.387814 0.242438 0.104 Uiso 1 1 calc R . . . .
C59 C 0.4841(11) 0.2717(10) 0.2267(7) 0.074(4) Uani 1 1 d . . . . .
H59 H 0.490037 0.250357 0.271120 0.089 Uiso 1 1 calc R . . . .
C56 C 0.4657(12) 0.3329(10) 0.0937(8) 0.083(4) Uani 1 1 d . . . . .
H56 H 0.461191 0.355617 0.049625 0.099 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl2 2.534(2) . ?
Sb1 Cl1 2.538(2) . ?
Sb1 N2 2.102(5) . ?
Sb1 N1 2.120(5) . ?
N2 C6 1.393(8) . ?
N2 C9 1.361(8) . ?
N1 C4 1.398(8) . ?
N1 C1 1.351(8) . ?
C19 C20 1.420(10) . ?
C19 C24 1.398(10) . ?
C19 C1 1.487(9) . ?
C3 C4 1.406(9) . ?
C3 C2 1.369(10) . ?
C20 C25 1.520(10) . ?
C20 C21 1.395(10) . ?
C10 C5 1.494(9) . ?
C10 C15 1.399(10) . ?
C10 C11 1.405(10) . ?
C5 C6 1.402(9) . ?
C5 C4 1.387(9) . ?
C6 C7 1.413(9) . ?
C9 C34 1.506(9) . ?
C9 C8 1.411(10) . ?
C24 C23 1.404(10) . ?
C24 C27 1.527(10) . ?
C34 C39 1.396(10) . ?
C34 C35 1.417(10) . ?
C48 C35 1.509(10) . ?
C48 C46 1.536(10) . ?
C48 C47 1.529(11) . ?
C23 C22 1.380(11) . ?
C25 C33 1.515(11) . ?
C25 C32 1.537(11) . ?
C2 C1 1.407(10) . ?
C8 C7 1.374(10) . ?
C27 C29 1.508(11) . ?
C27 C28 1.537(10) . ?
C21 C22 1.388(11) . ?
C22 C26 1.518(10) . ?
C15 C16 1.505(10) . ?
C15 C14 1.402(10) . ?
C12 C11 1.404(10) . ?
C12 C13 1.371(11) . ?
C40 C39 1.523(11) . ?
C40 C43 1.533(12) . ?
C40 C42 1.534(12) . ?
C39 C38 1.398(11) . ?
C11 C18 1.501(11) . ?
C13 C14 1.386(11) . ?
C13 C17 1.506(10) . ?
C35 C36 1.391(10) . ?
C53 C54 1.370(14) . ?
C53 C52 1.375(14) . ?
C31 C26 1.516(12) . ?
C26 C30 1.514(12) . ?
C36 C37 1.382(11) . ?
C37 C38 1.394(12) . ?
C37 C44 1.526(11) . ?
C41 C44 1.523(12) . ?
C54 C49 1.373(14) . ?
C52 C51 1.391(15) . ?
C44 C45 1.462(14) . ?
C49 C50 1.363(16) . ?
C50 C51 1.371(17) . ?
C57 C58 1.35(2) . ?
C57 C56 1.42(2) . ?
C55 C60 1.341(16) . ?
C55 C56 1.429(16) . ?
C60 C59 1.386(16) . ?
C58 C59 1.35(2) . ?

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 160.99(8) . . ?
N2 Sb1 Cl2 84.38(16) . . ?
N2 Sb1 Cl1 82.01(16) . . ?
N2 Sb1 N1 88.9(2) . . ?
N1 Sb1 Cl2 82.93(16) . . ?
N1 Sb1 Cl1 83.59(16) . . ?
C6 N2 Sb1 126.8(4) . . ?
C9 N2 Sb1 125.0(4) . . ?
C9 N2 C6 108.2(5) . . ?
C4 N1 Sb1 125.2(4) . . ?
C1 N1 Sb1 125.5(5) . . ?
C1 N1 C4 109.1(5) . . ?
C20 C19 C1 119.0(6) . . ?
C24 C19 C20 120.8(6) . . ?
C24 C19 C1 119.8(6) . . ?
C2 C3 C4 108.3(6) . . ?
C19 C20 C25 120.9(6) . . ?
C21 C20 C19 117.4(7) . . ?
C21 C20 C25 121.5(6) . . ?
C15 C10 C5 120.7(6) . . ?
C15 C10 C11 120.7(6) . . ?
C11 C10 C5 118.5(6) . . ?
C6 C5 C10 117.0(6) . . ?
C4 C5 C10 116.1(6) . . ?
C4 C5 C6 126.9(6) . . ?
N2 C6 C5 125.3(6) . . ?
N2 C6 C7 107.7(6) . . ?
C5 C6 C7 126.9(6) . . ?
N2 C9 C34 124.3(6) . . ?
N2 C9 C8 108.7(6) . . ?
C8 C9 C34 126.9(6) . . ?
C19 C24 C23 118.5(6) . . ?
C19 C24 C27 122.5(6) . . ?
C23 C24 C27 119.0(6) . . ?
C39 C34 C9 119.8(6) . . ?
C39 C34 C35 120.8(6) . . ?
C35 C34 C9 119.0(6) . . ?
C35 C48 C46 110.1(6) . . ?
C35 C48 C47 112.8(6) . . ?
C47 C48 C46 110.6(6) . . ?
N1 C4 C3 106.6(6) . . ?
C5 C4 N1 126.6(6) . . ?
C5 C4 C3 126.9(6) . . ?
C22 C23 C24 122.3(7) . . ?
C20 C25 C32 112.1(7) . . ?
C33 C25 C20 110.5(6) . . ?
C33 C25 C32 111.3(8) . . ?
C3 C2 C1 107.7(6) . . ?
C7 C8 C9 107.7(6) . . ?
C8 C7 C6 107.6(6) . . ?
N1 C1 C19 125.0(6) . . ?
N1 C1 C2 108.3(6) . . ?
C2 C1 C19 126.7(6) . . ?
C24 C27 C28 110.3(6) . . ?
C29 C27 C24 113.0(6) . . ?
C29 C27 C28 110.3(7) . . ?
C22 C21 C20 123.0(7) . . ?
C23 C22 C21 117.9(7) . . ?
C23 C22 C26 120.2(7) . . ?
C21 C22 C26 121.9(7) . . ?
C10 C15 C16 121.9(6) . . ?
C10 C15 C14 118.4(7) . . ?
C14 C15 C16 119.6(7) . . ?
C13 C12 C11 122.0(7) . . ?
C39 C40 C43 112.7(7) . . ?
C39 C40 C42 110.0(6) . . ?
C43 C40 C42 111.1(7) . . ?
C34 C39 C40 120.6(7) . . ?
C34 C39 C38 118.1(7) . . ?
C38 C39 C40 121.2(7) . . ?
C10 C11 C18 121.5(6) . . ?
C12 C11 C10 118.3(7) . . ?
C12 C11 C18 120.2(6) . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 C17 120.0(7) . . ?
C14 C13 C17 121.2(7) . . ?
C13 C14 C15 121.8(7) . . ?
C34 C35 C48 122.4(6) . . ?
C36 C35 C34 118.2(7) . . ?
C36 C35 C48 119.3(6) . . ?
C54 C53 C52 119.9(9) . . ?
C31 C26 C22 111.5(7) . . ?
C30 C26 C22 111.0(7) . . ?
C30 C26 C31 111.5(8) . . ?
C37 C36 C35 122.5(7) . . ?
C36 C37 C38 117.9(7) . . ?
C36 C37 C44 119.6(8) . . ?
C38 C37 C44 122.5(8) . . ?
C37 C38 C39 122.4(7) . . ?
C53 C54 C49 120.7(10) . . ?
C53 C52 C51 119.7(10) . . ?
C41 C44 C37 111.9(7) . . ?
C45 C44 C37 112.2(8) . . ?
C45 C44 C41 112.7(9) . . ?
C50 C49 C54 119.1(10) . . ?
C49 C50 C51 121.5(9) . . ?
C58 C57 C56 125.1(12) . . ?
C50 C51 C52 119.0(10) . . ?
C60 C55 C56 122.4(12) . . ?
C55 C60 C59 121.6(12) . . ?
C57 C58 C59 119.7(13) . . ?
C58 C59 C60 118.9(15) . . ?
C57 C56 C55 112.2(13) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 282 63 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
