# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mo_pipcdcl_latest_0m
_database_code_depnum_ccdc_archive 'CCDC 2209713'
loop_
_audit_author_name
_audit_author_address
'Venkatesha R Hathwar'
;School of Physical and Applied Sciences, Goa University
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Cd Cl6), 2(Cl), 3(C6 H18 N3), 2(H2 O), H3 O'
_chemical_formula_sum            'C18 H61 Cd2 Cl14 N9 O3'
_chemical_formula_weight         1172.85
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3496(5)
_cell_length_b                   12.0381(5)
_cell_length_c                   15.9352(6)
_cell_angle_alpha                94.223(2)
_cell_angle_beta                 95.077(2)
_cell_angle_gamma                90.437(2)
_cell_volume                     2162.54(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9132.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104739
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7654
_reflns_number_total             8447
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.036
_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)+(0.0279P)²+5.8729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2C,H2D), O1(H1F,H1G), O3(H3E,H3F)
2.b Ternary CH refined with riding coordinates:
 N5(H5), N2(H2), N8(H8)
2.c Secondary CH2 refined with riding coordinates:
 N9(H9C,H9D), N6(H6A,H6B), N3(H3A,H3B), C12(H12A,H12B), C9(H9A,H9B), C2(H2A,
 H2B), C10(H10A,H10B), C8(H8A,H8B), C3(H3C,H3D), C5(H5A,H5B), C4(H4D,H4E),
 C11(H11A,H11B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B),
 C1(H1A,H1B), C13(H13A,H13B), C17(H17A,H17B), C6(H6C,H6D), C18(H18A,H18B)
2.d Idealised Me refined as rotating group:
 N7(H7C,H7D,H7E), N4(H4A,H4B,H4C), N1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.46145(2) 0.33395(2) 0.22058(2) 0.01773(6) Uani 1 1 d . . . . .
Cd2 Cd -0.01817(2) 0.85060(2) 0.20785(2) 0.01819(6) Uani 1 1 d . . . . .
Cl4 Cl 0.23124(6) 0.29986(6) 0.21481(4) 0.01992(15) Uani 1 1 d . . . . .
Cl12 Cl 0.22288(6) 0.87293(6) 0.22105(4) 0.01962(15) Uani 1 1 d . . . . .
Cl6 Cl 0.43913(7) 0.55030(6) 0.25248(5) 0.02163(15) Uani 1 1 d . . . . .
Cl1 Cl 0.46998(7) 0.30380(6) 0.37887(5) 0.02250(15) Uani 1 1 d . . . . .
Cl9 Cl 0.00832(7) 0.85958(7) 0.04843(5) 0.02375(16) Uani 1 1 d . . . . .
Cl8 Cl -0.00117(7) 0.81491(6) 0.36523(5) 0.02426(16) Uani 1 1 d . . . . .
Cl2 Cl 0.42270(7) 0.36866(7) 0.05975(5) 0.02670(17) Uani 1 1 d . . . . .
Cl13 Cl 0.08587(7) 0.68551(6) 0.57860(5) 0.02606(17) Uani 1 1 d . . . . .
Cl10 Cl -0.00853(8) 1.06910(7) 0.23570(5) 0.02963(18) Uani 1 1 d . . . . .
Cl14 Cl 0.43159(7) 0.18524(7) 0.59345(5) 0.02914(18) Uani 1 1 d . . . . .
Cl5 Cl 0.68879(7) 0.38068(7) 0.22200(5) 0.03099(18) Uani 1 1 d . . . . .
Cl3 Cl 0.50184(8) 0.12093(7) 0.18716(5) 0.03169(19) Uani 1 1 d . . . . .
Cl11 Cl -0.00384(11) 0.62968(7) 0.18381(6) 0.0481(3) Uani 1 1 d . . . . .
Cl7 Cl -0.24366(8) 0.84445(13) 0.18855(8) 0.0653(4) Uani 1 1 d . . . . .
N5 N 0.2502(2) 0.52388(19) 0.49592(15) 0.0144(5) Uani 1 1 d . . . . .
H5 H 0.1920 0.5747 0.5219 0.017 Uiso 1 1 calc R U . . .
N2 N 0.2434(2) 0.0262(2) 0.50357(15) 0.0162(5) Uani 1 1 d . . . . .
H2 H 0.2990 0.0837 0.5339 0.019 Uiso 1 1 calc R U . . .
N8 N 0.2968(2) 0.8526(2) 0.03251(15) 0.0185(5) Uani 1 1 d . . . . .
H8 H 0.2505 0.8613 0.0831 0.022 Uiso 1 1 calc R U . . .
N7 N 0.1883(2) 1.0805(2) 0.08775(16) 0.0222(5) Uani 1 1 d . . . . .
H7C H 0.1153 1.0830 0.0593 0.033 Uiso 1 1 calc R U . . .
H7D H 0.2044 1.1464 0.1186 0.033 Uiso 1 1 calc R U . . .
H7E H 0.1899 1.0242 0.1229 0.033 Uiso 1 1 calc R U . . .
N9 N 0.4069(3) 0.6469(2) 0.07710(18) 0.0265(6) Uani 1 1 d . . . . .
H9C H 0.4518 0.6269 0.0340 0.032 Uiso 1 1 calc R U . . .
H9D H 0.4152 0.5939 0.1150 0.032 Uiso 1 1 calc R U . . .
N6 N 0.1975(2) 0.5914(2) 0.32613(16) 0.0216(5) Uani 1 1 d . . . . .
H6A H 0.2471 0.5498 0.2952 0.026 Uiso 1 1 calc R U . . .
H6B H 0.1546 0.6348 0.2906 0.026 Uiso 1 1 calc R U . . .
N3 N 0.2693(2) 0.0997(2) 0.33800(15) 0.0186(5) Uani 1 1 d . . . . .
H3A H 0.3030 0.1481 0.3056 0.022 Uiso 1 1 calc R U . . .
H3B H 0.2210 0.0523 0.3032 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1155(3) 0.5159(3) 0.36476(19) 0.0214(6) Uani 1 1 d . . . . .
H12A H 0.0739 0.4649 0.3200 0.026 Uiso 1 1 calc R U . . .
H12B H 0.0554 0.5607 0.3928 0.026 Uiso 1 1 calc R U . . .
N4 N 0.2830(2) 0.3633(2) 0.69143(16) 0.0235(6) Uani 1 1 d . . . . .
H4A H 0.3388 0.3151 0.6740 0.035 Uiso 1 1 calc R U . . .
H4B H 0.2299 0.3264 0.7191 0.035 Uiso 1 1 calc R U . . .
H4C H 0.3184 0.4190 0.7268 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3350(3) 0.5940(2) 0.45488(18) 0.0172(6) Uani 1 1 d . . . . .
H9A H 0.3909 0.5454 0.4256 0.021 Uiso 1 1 calc R U . . .
H9B H 0.3813 0.6432 0.4985 0.021 Uiso 1 1 calc R U . . .
C2 C 0.1965(3) -0.0424(3) 0.5680(2) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.1557 -0.1097 0.5394 0.028 Uiso 1 1 calc R U . . .
H2B H 0.1383 0.0012 0.5989 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1839(3) 0.4488(2) 0.42858(18) 0.0177(6) Uani 1 1 d . . . . .
H10A H 0.1286 0.4006 0.4546 0.021 Uiso 1 1 calc R U . . .
H10B H 0.2403 0.4003 0.3997 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3113(2) 0.4615(2) 0.56459(18) 0.0173(6) Uani 1 1 d . . . . .
H8A H 0.3655 0.5126 0.6015 0.021 Uiso 1 1 calc R U . . .
H8B H 0.3589 0.4013 0.5395 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1456(3) 0.0855(2) 0.45645(18) 0.0180(6) Uani 1 1 d . . . . .
H3C H 0.0992 0.1289 0.4969 0.022 Uiso 1 1 calc R U . . .
H3D H 0.0918 0.0306 0.4229 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1979(3) 0.1627(2) 0.39849(18) 0.0183(6) Uani 1 1 d . . . . .
H5A H 0.1334 0.2015 0.3669 0.022 Uiso 1 1 calc R U . . .
H5B H 0.2485 0.2198 0.4325 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3098(3) -0.0409(2) 0.44072(18) 0.0177(6) Uani 1 1 d . . . . .
H4D H 0.2553 -0.0953 0.4073 0.021 Uiso 1 1 calc R U . . .
H4E H 0.3730 -0.0828 0.4708 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2682(3) 0.6637(2) 0.39208(19) 0.0200(6) Uani 1 1 d . . . . .
H11A H 0.2150 0.7147 0.4219 0.024 Uiso 1 1 calc R U . . .
H11B H 0.3249 0.7095 0.3651 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2208(3) 0.4117(3) 0.61689(19) 0.0204(6) Uani 1 1 d . . . . .
H7A H 0.1663 0.4702 0.6358 0.024 Uiso 1 1 calc R U . . .
H7B H 0.1736 0.3530 0.5820 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2665(3) 0.9473(3) -0.02155(18) 0.0217(6) Uani 1 1 d . . . . .
H14A H 0.1839 0.9371 -0.0469 0.026 Uiso 1 1 calc R U . . .
H14B H 0.3186 0.9448 -0.0682 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2619(3) 0.7430(3) -0.0149(2) 0.0268(7) Uani 1 1 d . . . . .
H16A H 0.3101 0.7301 -0.0634 0.032 Uiso 1 1 calc R U . . .
H16B H 0.1776 0.7445 -0.0370 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4259(3) 0.8500(3) 0.0630(2) 0.0222(6) Uani 1 1 d . . . . .
H15A H 0.4495 0.9216 0.0948 0.027 Uiso 1 1 calc R U . . .
H15B H 0.4734 0.8408 0.0138 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2975(3) -0.0769(3) 0.6302(2) 0.0324(8) Uani 1 1 d . . . . .
H1A H 0.3523 -0.1252 0.5996 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3423 -0.0096 0.6550 0.039 Uiso 1 1 calc R U . . .
N1 N 0.2539(3) -0.1357(3) 0.69684(19) 0.0345(7) Uani 1 1 d . . . . .
H1C H 0.2168 -0.1998 0.6745 0.052 Uiso 1 1 calc R U . . .
H1D H 0.2019 -0.0921 0.7241 0.052 Uiso 1 1 calc R U . . .
H1E H 0.3155 -0.1523 0.7341 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2789(3) 1.0606(3) 0.02613(19) 0.0213(6) Uani 1 1 d . . . . .
H13A H 0.3587 1.0678 0.0568 0.026 Uiso 1 1 calc R U . . .
H13B H 0.2721 1.1187 -0.0148 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4513(3) 0.7558(3) 0.1191(2) 0.0250(7) Uani 1 1 d . . . . .
H17A H 0.5377 0.7517 0.1337 0.030 Uiso 1 1 calc R U . . .
H17B H 0.4132 0.7709 0.1722 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3638(3) 0.0346(2) 0.38232(19) 0.0193(6) Uani 1 1 d . . . . .
H6C H 0.4218 0.0862 0.4153 0.023 Uiso 1 1 calc R U . . .
H6D H 0.4059 -0.0106 0.3403 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2808(3) 0.6504(3) 0.0432(2) 0.0309(8) Uani 1 1 d . . . . .
H18A H 0.2303 0.6621 0.0906 0.037 Uiso 1 1 calc R U . . .
H18B H 0.2575 0.5783 0.0120 0.037 Uiso 1 1 calc R U . . .
O2 O 0.1626(2) 0.3734(3) -0.00622(18) 0.0465(7) Uani 1 1 d G . . . .
H2C H 0.2295 0.3518 0.0177 0.070 Uiso 1 1 d G U . . .
H2D H 0.1510 0.3305 -0.0526 0.070 Uiso 1 1 d G U . . .
O1 O -0.0068(2) 0.4157(2) 0.07655(17) 0.0346(6) Uani 1 1 d G . . . .
H1F H -0.0111 0.3770 0.1202 0.052 Uiso 1 1 d G U . . .
H1G H 0.0593 0.3956 0.0565 0.052 Uiso 1 1 d G U . . .
O3 O -0.0538(3) 0.3196(3) 0.1995(3) 0.0590(10) Uani 1 1 d G . . . .
H3E H -0.1247 0.3302 0.2149 0.089 Uiso 1 1 d G U . . .
H3F H -0.0356 0.2534 0.2145 0.089 Uiso 1 1 d G U . . .
H1H H -0.004(4) 0.483(4) 0.099(3) 0.040(12) Uiso 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
Cd1 Cl4 2.6341(7) . ?
Cd1 Cl6 2.6351(7) . ?
Cd1 Cl1 2.5681(8) . ?
Cd1 Cl2 2.6264(8) . ?
Cd1 Cl5 2.6345(8) . ?
Cd1 Cl3 2.6325(8) . ?
Cd2 Cl12 2.7349(7) . ?
Cd2 Cl9 2.5944(8) . ?
Cd2 Cl8 2.5662(8) . ?
Cd2 Cl10 2.6349(8) . ?
Cd2 Cl11 2.6671(9) . ?
Cd2 Cl7 2.5504(9) . ?
N5 H5 1.0000 . ?
N5 C9 1.499(3) . ?
N5 C10 1.496(4) . ?
N5 C8 1.496(3) . ?
N2 H2 1.0000 . ?
N2 C2 1.494(4) . ?
N2 C3 1.500(4) . ?
N2 C4 1.499(4) . ?
N8 H8 1.0000 . ?
N8 C14 1.503(4) . ?
N8 C16 1.503(4) . ?
N8 C15 1.504(4) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
N7 H7E 0.9100 . ?
N7 C13 1.492(4) . ?
N9 H9C 0.9100 . ?
N9 H9D 0.9100 . ?
N9 C17 1.491(4) . ?
N9 C18 1.486(5) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C12 1.497(4) . ?
N6 C11 1.487(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C5 1.484(4) . ?
N3 C6 1.491(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.510(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C7 1.486(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11 1.510(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.525(4) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C5 1.512(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?
C4 C6 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C18 1.506(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C17 1.508(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.440(5) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O2 H2C 0.8696 . ?
O2 H2D 0.8699 . ?
O1 H1F 0.8699 . ?
O1 H1G 0.8702 . ?
O1 H1H 0.86(4) . ?
O3 H3E 0.8701 . ?
O3 H3F 0.8698 . ?

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
Cl4 Cd1 Cl6 92.10(2) . . ?
Cl4 Cd1 Cl5 176.21(3) . . ?
Cl1 Cd1 Cl4 87.34(2) . . ?
Cl1 Cd1 Cl6 90.92(2) . . ?
Cl1 Cd1 Cl2 172.45(3) . . ?
Cl1 Cd1 Cl5 94.84(3) . . ?
Cl1 Cd1 Cl3 90.01(3) . . ?
Cl2 Cd1 Cl4 85.45(2) . . ?
Cl2 Cd1 Cl6 87.14(3) . . ?
Cl2 Cd1 Cl5 92.26(3) . . ?
Cl2 Cd1 Cl3 92.51(3) . . ?
Cl5 Cd1 Cl6 84.78(3) . . ?
Cl3 Cd1 Cl4 92.47(3) . . ?
Cl3 Cd1 Cl6 175.37(3) . . ?
Cl3 Cd1 Cl5 90.63(3) . . ?
Cl9 Cd2 Cl12 82.12(2) . . ?
Cl9 Cd2 Cl10 92.64(3) . . ?
Cl9 Cd2 Cl11 87.58(3) . . ?
Cl8 Cd2 Cl12 87.59(2) . . ?
Cl8 Cd2 Cl9 166.82(3) . . ?
Cl8 Cd2 Cl10 94.27(3) . . ?
Cl8 Cd2 Cl11 84.41(3) . . ?
Cl10 Cd2 Cl12 82.94(3) . . ?
Cl10 Cd2 Cl11 174.08(3) . . ?
Cl11 Cd2 Cl12 91.23(3) . . ?
Cl7 Cd2 Cl12 175.16(3) . . ?
Cl7 Cd2 Cl9 94.96(3) . . ?
Cl7 Cd2 Cl8 95.83(3) . . ?
Cl7 Cd2 Cl10 93.36(4) . . ?
Cl7 Cd2 Cl11 92.51(4) . . ?
C9 N5 H5 107.9 . . ?
C10 N5 H5 107.9 . . ?
C10 N5 C9 108.3(2) . . ?
C8 N5 H5 107.9 . . ?
C8 N5 C9 112.0(2) . . ?
C8 N5 C10 112.7(2) . . ?
C2 N2 H2 108.0 . . ?
C2 N2 C3 111.1(2) . . ?
C2 N2 C4 113.0(2) . . ?
C3 N2 H2 108.0 . . ?
C4 N2 H2 108.0 . . ?
C4 N2 C3 108.5(2) . . ?
C14 N8 H8 108.1 . . ?
C14 N8 C16 110.5(2) . . ?
C14 N8 C15 113.1(2) . . ?
C16 N8 H8 108.1 . . ?
C16 N8 C15 108.9(2) . . ?
C15 N8 H8 108.1 . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C13 N7 H7C 109.5 . . ?
C13 N7 H7D 109.5 . . ?
C13 N7 H7E 109.5 . . ?
H9C N9 H9D 107.8 . . ?
C17 N9 H9C 109.1 . . ?
C17 N9 H9D 109.1 . . ?
C18 N9 H9C 109.1 . . ?
C18 N9 H9D 109.1 . . ?
C18 N9 C17 112.7(3) . . ?
H6A N6 H6B 108.0 . . ?
C12 N6 H6A 109.4 . . ?
C12 N6 H6B 109.4 . . ?
C11 N6 H6A 109.4 . . ?
C11 N6 H6B 109.4 . . ?
C11 N6 C12 111.2(2) . . ?
H3A N3 H3B 107.9 . . ?
C5 N3 H3A 109.3 . . ?
C5 N3 H3B 109.3 . . ?
C5 N3 C6 111.7(2) . . ?
C6 N3 H3A 109.3 . . ?
C6 N3 H3B 109.3 . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
N6 C12 C10 110.3(2) . . ?
H12A C12 H12B 108.1 . . ?
C10 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C7 N4 H4A 109.5 . . ?
C7 N4 H4B 109.5 . . ?
C7 N4 H4C 109.5 . . ?
N5 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
N5 C9 C11 110.0(2) . . ?
H9A C9 H9B 108.2 . . ?
C11 C9 H9A 109.7 . . ?
C11 C9 H9B 109.7 . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
N2 C2 C1 110.2(3) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N5 C10 C12 110.7(2) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N5 C8 H8A 109.6 . . ?
N5 C8 H8B 109.6 . . ?
N5 C8 C7 110.3(2) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
N2 C3 H3C 109.8 . . ?
N2 C3 H3D 109.8 . . ?
N2 C3 C5 109.3(2) . . ?
H3C C3 H3D 108.3 . . ?
C5 C3 H3C 109.8 . . ?
C5 C3 H3D 109.8 . . ?
N3 C5 C3 110.8(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C4 H4D 109.6 . . ?
N2 C4 H4E 109.6 . . ?
N2 C4 C6 110.3(2) . . ?
H4D C4 H4E 108.1 . . ?
C6 C4 H4D 109.6 . . ?
C6 C4 H4E 109.6 . . ?
N6 C11 C9 110.6(2) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C7 C8 109.5(2) . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N8 C14 H14A 108.8 . . ?
N8 C14 H14B 108.8 . . ?
N8 C14 C13 113.7(2) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
N8 C16 H16A 109.8 . . ?
N8 C16 H16B 109.8 . . ?
N8 C16 C18 109.6(3) . . ?
H16A C16 H16B 108.2 . . ?
C18 C16 H16A 109.8 . . ?
C18 C16 H16B 109.8 . . ?
N8 C15 H15A 109.4 . . ?
N8 C15 H15B 109.4 . . ?
N8 C15 C17 111.2(2) . . ?
H15A C15 H15B 108.0 . . ?
C17 C15 H15A 109.4 . . ?
C17 C15 H15B 109.4 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
N7 C13 C14 113.0(2) . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N9 C17 C15 111.6(3) . . ?
N9 C17 H17A 109.3 . . ?
N9 C17 H17B 109.3 . . ?
C15 C17 H17A 109.3 . . ?
C15 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N3 C6 C4 109.9(2) . . ?
N3 C6 H6C 109.7 . . ?
N3 C6 H6D 109.7 . . ?
C4 C6 H6C 109.7 . . ?
C4 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
N9 C18 C16 110.6(3) . . ?
N9 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
H2C O2 H2D 104.5 . . ?
H1F O1 H1G 104.5 . . ?
H1F O1 H1H 102.6 . . ?
H1G O1 H1H 112.4 . . ?
H3E O3 H3F 104.5 . . ?

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
N5 C9 C11 N6 -59.0(3) . . . . ?
N5 C8 C7 N4 -172.4(2) . . . . ?
N2 C2 C1 N1 175.5(3) . . . . ?
N2 C3 C5 N3 58.6(3) . . . . ?
N2 C4 C6 N3 -58.1(3) . . . . ?
N8 C14 C13 N7 -69.0(3) . . . . ?
N8 C16 C18 N9 -59.4(3) . . . . ?
N8 C15 C17 N9 53.6(3) . . . . ?
N6 C12 C10 N5 57.8(3) . . . . ?
C12 N6 C11 C9 55.9(3) . . . . ?
C9 N5 C10 C12 -60.4(3) . . . . ?
C9 N5 C8 C7 167.9(2) . . . . ?
C2 N2 C3 C5 174.3(2) . . . . ?
C2 N2 C4 C6 -175.1(2) . . . . ?
C10 N5 C9 C11 60.6(3) . . . . ?
C10 N5 C8 C7 -69.8(3) . . . . ?
C8 N5 C9 C11 -174.5(2) . . . . ?
C8 N5 C10 C12 175.2(2) . . . . ?
C3 N2 C2 C1 -165.1(3) . . . . ?
C3 N2 C4 C6 61.3(3) . . . . ?
C5 N3 C6 C4 55.3(3) . . . . ?
C4 N2 C2 C1 72.7(3) . . . . ?
C4 N2 C3 C5 -60.9(3) . . . . ?
C11 N6 C12 C10 -55.1(3) . . . . ?
C14 N8 C16 C18 -173.9(3) . . . . ?
C14 N8 C15 C17 178.2(2) . . . . ?
C16 N8 C14 C13 169.9(3) . . . . ?
C16 N8 C15 C17 -58.5(3) . . . . ?
C15 N8 C14 C13 -67.8(3) . . . . ?
C15 N8 C16 C18 61.3(3) . . . . ?
C17 N9 C18 C16 54.6(3) . . . . ?
C6 N3 C5 C3 -56.0(3) . . . . ?
C18 N9 C17 C15 -51.6(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_pipinbicl
_database_code_depnum_ccdc_archive 'CCDC 2209724'
loop_
_audit_author_name
_audit_author_address
'Venkatesha R Hathwar'
;School of Physical and Applied Sciences, Goa University
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Bi0.034 Cl3 In0.466), C6 H18 N3, H2 O'
_chemical_formula_sum            'C6 H20 Bi0.07 Cl6 In0.93 N3 O'
_chemical_formula_weight         484.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3694(3)
_cell_length_b                   12.8163(5)
_cell_length_c                   27.5560(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3309.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8102.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.693
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3139
_reflns_number_total             3393
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+2.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
3. Shared sites
{In2, Bi2}
{In1, Bi1}
4. Uiso/Uaniso restraints and constraints
Uanis(In2) = Uanis(Bi2)
Uanis(In1) = Uanis(Bi1)
5. Others
 Sof(Bi2)=Sof(Bi1)=0.5*(1-FVAR(2))
 Sof(In1)=Sof(In2)=0.5*FVAR(2)
 Sof(Cl7A)=0.5*(1-FVAR(3))
 Sof(Cl7)=0.5*FVAR(3)
6.a Free rotating group:
 O1(H1C,H1D)
6.b Ternary CH refined with riding coordinates:
 N1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 N2(H2C,H2D)
6.d Idealised Me refined as rotating group:
 N3(H3C,H3D,H3E)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.44483(5) 0.0000 0.5000 0.03487(16) Uani 0.931(5) 2 d S T P A 1
In2 In 0.5000 0.58681(4) 0.7500 0.04164(18) Uani 0.931(5) 2 d S T P A 1
C1 C 0.5442(7) 0.3319(5) 0.5752(2) 0.0412(13) Uani 1 1 d . . . . .
H1A H 0.6244 0.3776 0.5686 0.049 Uiso 1 1 calc R U . . .
H1B H 0.5632 0.2651 0.5600 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4013(8) 0.2514(6) 0.6391(3) 0.0573(18) Uani 1 1 d . . . . .
H2A H 0.3881 0.2460 0.6739 0.069 Uiso 1 1 calc R U . . .
H2B H 0.4166 0.1816 0.6264 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7969(8) 0.3288(7) 0.6461(2) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.8768 0.2835 0.6536 0.073 Uiso 1 1 calc R U . . .
H3B H 0.8084 0.3527 0.6130 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4120(8) 0.3779(5) 0.5540(3) 0.0560(18) Uani 1 1 d . . . . .
H4A H 0.3959 0.4465 0.5679 0.067 Uiso 1 1 calc R U . . .
H4B H 0.4240 0.3860 0.5193 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6595(8) 0.2661(6) 0.6498(2) 0.0538(18) Uani 1 1 d . . . . .
H5A H 0.6738 0.1998 0.6336 0.065 Uiso 1 1 calc R U . . .
H5B H 0.6412 0.2515 0.6838 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2676(9) 0.2972(6) 0.6163(4) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.1874 0.2509 0.6219 0.091 Uiso 1 1 calc R U . . .
H6B H 0.2461 0.3639 0.6313 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4534(2) 0.18291(11) 0.46727(5) 0.0490(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5012(2) 0.56824(11) 0.65751(5) 0.0542(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5000 0.38857(16) 0.7500 0.0580(7) Uani 1 2 d S T P . .
Cl4 Cl 0.6447(2) 0.05491(14) 0.55665(8) 0.0668(6) Uani 1 1 d . . . . .
Cl5 Cl 0.2619(2) -0.05709(14) 0.44112(9) 0.0699(6) Uani 1 1 d . . . . .
Cl6 Cl 0.2338(2) 0.5977(2) 0.74962(9) 0.0869(7) Uani 1 1 d . . . . .
Cl7 Cl 0.5000 0.7817(8) 0.7500 0.075(11) Uani 0.57(9) 2 d S T P A 1
Cl7A Cl 0.428(6) 0.774(3) 0.7586(12) 0.088(9) Uani 0.22(4) 1 d . . P A 2
N1 N 0.5301(5) 0.3169(4) 0.62881(16) 0.0408(11) Uani 1 1 d . . . . .
H1 H 0.5173 0.3853 0.6441 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2886(6) 0.3115(5) 0.5637(3) 0.0623(17) Uani 1 1 d . . . . .
H2C H 0.3015 0.2496 0.5497 0.075 Uiso 1 1 calc R U . . .
H2D H 0.2109 0.3404 0.5509 0.075 Uiso 1 1 calc R U . . .
N3 N 0.8007(7) 0.4173(6) 0.6780(3) 0.077(2) Uani 1 1 d . . . . .
H3C H 0.7302 0.4609 0.6703 0.116 Uiso 1 1 calc R U . . .
H3D H 0.8840 0.4498 0.6749 0.116 Uiso 1 1 calc R U . . .
H3E H 0.7901 0.3960 0.7085 0.116 Uiso 1 1 calc R U . . .
Bi2 Bi 0.5000 0.58681(4) 0.7500 0.04164(18) Uani 0.069(5) 2 d S T P A 2
Bi1 Bi 0.44483(5) 0.0000 0.5000 0.03487(16) Uani 0.069(5) 2 d S T P A 2
O1 O 1.0662(9) 0.4931(7) 0.6627(3) 0.114(2) Uani 1 1 d G . . . .
H1C H 1.0408 0.5563 0.6661 0.171 Uiso 1 1 d G U . . .
H1D H 1.0927 0.4743 0.6909 0.171 Uiso 1 1 d G 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
In1 Cl1 2.5131(14) 4_556 ?
In1 Cl1 2.5131(14) . ?
In1 Cl4 2.5377(17) 4_556 ?
In1 Cl4 2.5377(17) . ?
In1 Cl5 2.4710(17) 4_556 ?
In1 Cl5 2.4709(17) . ?
In2 Cl2 2.5598(13) . ?
In2 Cl2 2.5599(13) 3_656 ?
In2 Cl3 2.541(2) . ?
In2 Cl6 2.498(2) . ?
In2 Cl6 2.498(2) 3_656 ?
In2 Cl7 2.498(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.491(9) . ?
C1 N1 1.494(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.519(12) . ?
C2 N1 1.497(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.520(11) . ?
C3 N3 1.434(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.460(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N1 1.492(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N2 1.476(12) . ?
Cl7A Cl7A 1.43(12) 3_656 ?
N1 H1 0.9800 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
O1 H1C 0.8501 . ?
O1 H1D 0.8497 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 In1 Cl1 176.34(9) 4_556 . ?
Cl1 In1 Cl4 86.48(6) . . ?
Cl1 In1 Cl4 86.48(6) 4_556 4_556 ?
Cl1 In1 Cl4 90.82(6) . 4_556 ?
Cl1 In1 Cl4 90.82(6) 4_556 . ?
Cl4 In1 Cl4 84.88(10) . 4_556 ?
Cl5 In1 Cl1 88.94(6) . 4_556 ?
Cl5 In1 Cl1 88.95(6) 4_556 . ?
Cl5 In1 Cl1 93.59(6) 4_556 4_556 ?
Cl5 In1 Cl1 93.59(6) . . ?
Cl5 In1 Cl4 176.36(9) . . ?
Cl5 In1 Cl4 176.36(9) 4_556 4_556 ?
Cl5 In1 Cl4 91.48(7) 4_556 . ?
Cl5 In1 Cl4 91.48(7) . 4_556 ?
Cl5 In1 Cl5 92.17(12) . 4_556 ?
Cl2 In2 Cl2 169.33(7) . 3_656 ?
Cl3 In2 Cl2 84.67(3) . 3_656 ?
Cl3 In2 Cl2 84.67(3) . . ?
Cl6 In2 Cl2 90.30(7) 3_656 3_656 ?
Cl6 In2 Cl2 90.30(7) . . ?
Cl6 In2 Cl2 90.29(7) . 3_656 ?
Cl6 In2 Cl2 90.29(7) 3_656 . ?
Cl6 In2 Cl3 93.21(7) . . ?
Cl6 In2 Cl3 93.21(7) 3_656 . ?
Cl6 In2 Cl6 173.59(13) . 3_656 ?
Cl7 In2 Cl2 95.33(3) . . ?
Cl7 In2 Cl2 95.33(3) . 3_656 ?
Cl7 In2 Cl3 180.0 . . ?
Cl7 In2 Cl6 86.79(7) . 3_656 ?
Cl7 In2 Cl6 86.79(7) . . ?
H1A C1 H1B 108.0 . . ?
C4 C1 H1A 109.4 . . ?
C4 C1 H1B 109.4 . . ?
C4 C1 N1 111.4(6) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H2A C2 H2B 107.9 . . ?
C6 C2 H2A 109.3 . . ?
C6 C2 H2B 109.3 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C6 111.7(6) . . ?
H3A C3 H3B 107.7 . . ?
C5 C3 H3A 108.9 . . ?
C5 C3 H3B 108.9 . . ?
N3 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
N3 C3 C5 113.4(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C4 C1 110.8(6) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C5 H5A 108.4 . . ?
C3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
N1 C5 C3 115.6(6) . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
C2 C6 H6A 109.6 . . ?
C2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N2 C6 C2 110.1(6) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C1 N1 C2 109.3(5) . . ?
C1 N1 H1 108.8 . . ?
C2 N1 H1 108.8 . . ?
C5 N1 C1 111.5(5) . . ?
C5 N1 C2 109.7(5) . . ?
C5 N1 H1 108.8 . . ?
C4 N2 C6 110.9(6) . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
C6 N2 H2C 109.5 . . ?
C6 N2 H2D 109.5 . . ?
H2C N2 H2D 108.0 . . ?
C3 N3 H3C 109.5 . . ?
C3 N3 H3D 109.5 . . ?
C3 N3 H3E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
H1C O1 H1D 104.5 . . ?

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
C1 C4 N2 C6 58.9(8) . . . . ?
C2 C6 N2 C4 -57.2(8) . . . . ?
C3 C5 N1 C1 64.1(7) . . . . ?
C3 C5 N1 C2 -174.7(5) . . . . ?
C4 C1 N1 C2 55.8(7) . . . . ?
C4 C1 N1 C5 177.3(5) . . . . ?
C6 C2 N1 C1 -54.7(7) . . . . ?
C6 C2 N1 C5 -177.3(6) . . . . ?
N1 C1 C4 N2 -58.5(7) . . . . ?
N1 C2 C6 N2 55.8(8) . . . . ?
N3 C3 C5 N1 71.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)

# start Validation Reply Form

_vrf_PLAT417_pipinbicl           
;
PROBLEM: Short Inter D-H..H-D     H1C  ..H3D    .       2.02 Ang.

RESPONSE:  This is due to a geometrical position of H atoms using the HFIX command in SHELX on protonated amine group and water molecule in the structurte.
;
_vrf_PLAT417_ALERT_2_B_pipinbicl 
;
PROBLEM: Short Inter D-H..H-D     H1D  ..H3D    .       2.02 Ang.

RESPONSE:  This is due to a geometrical position of H atoms using the HFIX command in SHELX on protonated amine group and water molecule in the structurte.
;
_vrf_PLAT420_pipinbicl           
;
PROBLEM: D-H Bond Without Acceptor  O1   --H1C    .  Please Check 

RESPONSE:  There is unconventional O-H...Cl interaction with O-H.
;
_vrf_PLAT420_ALERT_2_pipinbicl   
;
PROBLEM: D-H Bond Without Acceptor  O1   --H1D    .  Please Check 

RESPONSE:  There is unconventional O-H...Cl interaction with O-H.
;

# END Validation Reply Form
####################################################################### 
# 
# 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_pipincl
_database_code_depnum_ccdc_archive 'CCDC 2209717'
loop_
_audit_author_name
_audit_author_address
'Raghavaiah Pallepogu'
;Department of Chemistry, Central University of Karnataka, Kalaburagi, Karnataka
India
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Cl4.2 In0.7), 1.4(H2 O1), 1.4(C6 H18 N3)'
_chemical_formula_sum            'C8.40 H28 Cl8.40 In1.40 N4.20 O1.40'
_chemical_formula_weight         668.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2673(3)
_cell_length_b                   12.7436(4)
_cell_length_c                   27.5564(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3254.38(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8376.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1321
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3990
_reflns_number_total             4058
_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. These statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0244P)²+25.7301P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(6)
 0.46(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid bond restraints
 Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, H3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl8) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Cl9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl7) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Others
 Fixed Sof: In1(0.35) Cl1(0.7) Cl2(0.7) Cl3(0.7) In2(0.35) Cl5(0.7) Cl6(0.11)
 Cl7(0.3) Cl8(0.25) Cl9(0.13) O1(0.7) H1C(0.7) H1D(0.7) N1(0.7) H1(0.7) N2(0.7)
 H2A(0.7) H2B(0.7) N3(0.7) H3A(0.7) H3B(0.7) H3C(0.7) C1(0.7) H1A(0.7) H1B(0.7)
 C2(0.7) H2C(0.7) H2D(0.7) C3(0.7) H3D(0.7) H3E(0.7) C4(0.7) H4A(0.7) H4B(0.7)
 C5(0.7) H5A(0.7) H5B(0.7) C6(0.7) H6A(0.7) H6B(0.7)
6.a Free rotating group:
 O1(H1C,H1D)
6.b Ternary CH refined with riding coordinates:
 N1(H1)
6.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1A,H1B), C2(H2C,H2D), C3(H3D,H3E), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B)
6.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
In1 In 0.44260(8) 1.0000 0.5000 0.01650(17) Uani 0.7 2 d S T P . .
Cl1 Cl 0.2588(4) 0.9442(2) 0.55925(14) 0.0519(9) Uani 0.7 1 d . . P . .
Cl2 Cl 0.4513(3) 0.81550(16) 0.46776(7) 0.0269(4) Uani 0.7 1 d . . P . .
Cl3 Cl 0.6444(3) 1.05390(18) 0.44315(10) 0.0359(6) Uani 0.7 1 d . . P . .
In2 In 0.5000 0.41600(7) 0.7500 0.0225(2) Uani 0.7 2 d S T P . .
Cl4 Cl 0.2330(3) 0.4004(3) 0.75029(13) 0.0466(11) Uani 0.609(8) 1 d . U . A 1
Cl5 Cl 0.4964(3) 0.43263(15) 0.65786(6) 0.0253(4) Uani 0.7 1 d . . P A .
Cl6 Cl 0.584(2) 0.6120(14) 0.7579(8) 0.039(4) Uani 0.11 1 d . . P A 1
Cl7 Cl 0.5000 0.6118(3) 0.7500 0.0302(8) Uani 0.6 2 d S TU P A 1
Cl8 Cl 0.5000 0.2185(4) 0.7500 0.0403(11) Uani 0.5 2 d S TU P A 1
Cl9 Cl 0.392(2) 0.2424(13) 0.7565(5) 0.048(4) Uani 0.13 1 d . U P A 1
O1 O 0.5682(9) 1.0084(8) 0.6639(3) 0.053(2) Uani 0.7 1 d G . P . .
H1C H 0.5999 0.9778 0.6901 0.080 Uiso 0.7 1 d G U P . .
H1D H 0.6076 0.9792 0.6386 0.080 Uiso 0.7 1 d G U P . .
N1 N 0.5280(9) 0.6851(6) 0.6297(3) 0.0274(18) Uani 0.7 1 d . . P . .
H1 H 0.5131 0.6152 0.6454 0.033 Uiso 0.7 1 calc R U P . .
N2 N 0.2852(10) 0.6912(7) 0.5639(4) 0.034(2) Uani 0.7 1 d . . P . .
H2A H 0.1975 0.6598 0.5494 0.041 Uiso 0.7 1 calc R U P . .
H2B H 0.3011 0.7602 0.5483 0.041 Uiso 0.7 1 calc R U P . .
N3 N 0.7989(10) 0.5793(9) 0.6784(3) 0.039(2) Uani 0.7 1 d . . P . .
H3A H 0.7289 0.5337 0.6688 0.047 Uiso 0.7 1 calc R U P . .
H3B H 0.7825 0.5989 0.7097 0.047 Uiso 0.7 1 calc R U P . .
H3C H 0.8866 0.5475 0.6762 0.047 Uiso 0.7 1 calc R U P . .
C1 C 0.5440(11) 0.6695(7) 0.5755(3) 0.0255(18) Uani 0.7 1 d . . P . .
H1A H 0.5643 0.7379 0.5599 0.031 Uiso 0.7 1 calc R U P . .
H1B H 0.6268 0.6224 0.5691 0.031 Uiso 0.7 1 calc R U P . .
C2 C 0.4094(11) 0.6229(8) 0.5538(4) 0.032(2) Uani 0.7 1 d . . P . .
H2C H 0.4218 0.6150 0.5183 0.039 Uiso 0.7 1 calc R U P . .
H2D H 0.3921 0.5524 0.5678 0.039 Uiso 0.7 1 calc R U P . .
C3 C 0.2614(14) 0.7070(9) 0.6165(5) 0.045(3) Uani 0.7 1 d . . P . .
H3D H 0.2370 0.6393 0.6320 0.055 Uiso 0.7 1 calc R U P . .
H3E H 0.1799 0.7560 0.6216 0.055 Uiso 0.7 1 calc R U P . .
C4 C 0.3992(12) 0.7523(9) 0.6393(4) 0.035(2) Uani 0.7 1 d . . P . .
H4A H 0.4166 0.8234 0.6261 0.042 Uiso 0.7 1 calc R U P . .
H4B H 0.3852 0.7589 0.6748 0.042 Uiso 0.7 1 calc R U P . .
C5 C 0.6598(13) 0.7354(9) 0.6510(4) 0.035(2) Uani 0.7 1 d . . P . .
H5A H 0.6410 0.7502 0.6857 0.042 Uiso 0.7 1 calc R U P . .
H5B H 0.6754 0.8036 0.6346 0.042 Uiso 0.7 1 calc R U P . .
C6 C 0.7968(13) 0.6718(11) 0.6472(4) 0.042(3) Uani 0.7 1 d . . P . .
H6A H 0.8094 0.6492 0.6131 0.051 Uiso 0.7 1 calc R U P . .
H6B H 0.8796 0.7172 0.6557 0.051 Uiso 0.7 1 calc R U P . .


_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
In1 Cl1 2.464(2) . ?
In1 Cl1 2.464(2) 4_576 ?
In1 Cl2 2.515(2) 4_576 ?
In1 Cl2 2.515(2) . ?
In1 Cl3 2.535(2) . ?
In1 Cl3 2.535(2) 4_576 ?
In2 Cl4 2.482(3) 3_656 ?
In2 Cl4 2.482(3) . ?
In2 Cl5 2.5482(17) . ?
In2 Cl5 2.5482(17) 3_656 ?
In2 Cl6 2.626(18) . ?
In2 Cl6 2.626(18) 3_656 ?
In2 Cl7 2.496(4) . ?
In2 Cl8 2.517(5) . ?
In2 Cl9 2.435(13) . ?
In2 Cl9 2.435(13) 3_656 ?
Cl6 Cl6 1.62(4) 3_656 ?
Cl6 Cl7 0.81(2) . ?
Cl7 Cl6 0.81(2) 3_656 ?
Cl8 Cl9 1.06(2) . ?
Cl8 Cl9 1.06(2) 3_656 ?
Cl9 Cl9 2.04(4) 3_656 ?
O1 H1C 0.8716 . ?
O1 H1D 0.8701 . ?
N1 H1 1.0000 . ?
N1 C1 1.513(11) . ?
N1 C4 1.492(13) . ?
N1 C5 1.499(13) . ?
N2 H2A 0.9900 . ?
N2 H2B 0.9900 . ?
N2 C2 1.470(14) . ?
N2 C3 1.479(16) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C6 1.460(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(14) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 C4 1.536(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 In1 Cl1 92.54(19) . 4_576 ?
Cl1 In1 Cl2 93.31(9) . 4_576 ?
Cl1 In1 Cl2 89.23(9) . . ?
Cl1 In1 Cl2 89.23(9) 4_576 4_576 ?
Cl1 In1 Cl2 93.31(9) 4_576 . ?
Cl1 In1 Cl3 176.17(13) 4_576 4_576 ?
Cl1 In1 Cl3 176.17(13) . . ?
Cl1 In1 Cl3 91.29(11) . 4_576 ?
Cl1 In1 Cl3 91.29(11) 4_576 . ?
Cl2 In1 Cl2 176.33(13) . 4_576 ?
Cl2 In1 Cl3 86.63(8) . 4_576 ?
Cl2 In1 Cl3 86.64(8) 4_576 . ?
Cl2 In1 Cl3 90.65(8) . . ?
Cl2 In1 Cl3 90.65(8) 4_576 4_576 ?
Cl3 In1 Cl3 84.88(14) 4_576 . ?
Cl4 In2 Cl4 170.79(18) 3_656 . ?
Cl4 In2 Cl5 90.96(10) . 3_656 ?
Cl4 In2 Cl5 89.81(10) 3_656 3_656 ?
Cl4 In2 Cl5 89.81(10) . . ?
Cl4 In2 Cl5 90.96(10) 3_656 . ?
Cl4 In2 Cl6 77.3(4) 3_656 . ?
Cl4 In2 Cl6 77.3(4) . 3_656 ?
Cl4 In2 Cl6 111.9(4) 3_656 3_656 ?
Cl4 In2 Cl6 111.9(4) . . ?
Cl4 In2 Cl7 94.60(9) . . ?
Cl4 In2 Cl7 94.60(9) 3_656 . ?
Cl4 In2 Cl8 85.40(9) 3_656 . ?
Cl4 In2 Cl8 85.40(9) . . ?
Cl5 In2 Cl5 170.45(10) . 3_656 ?
Cl5 In2 Cl6 80.5(5) . 3_656 ?
Cl5 In2 Cl6 90.4(5) 3_656 3_656 ?
Cl5 In2 Cl6 90.4(5) . . ?
Cl5 In2 Cl6 80.4(5) 3_656 . ?
Cl6 In2 Cl6 36.0(9) 3_656 . ?
Cl7 In2 Cl5 85.23(5) . 3_656 ?
Cl7 In2 Cl5 85.23(5) . . ?
Cl7 In2 Cl6 18.0(4) . . ?
Cl7 In2 Cl6 18.0(4) . 3_656 ?
Cl7 In2 Cl8 180.0 . . ?
Cl8 In2 Cl5 94.77(5) . . ?
Cl8 In2 Cl5 94.77(5) . 3_656 ?
Cl8 In2 Cl6 162.0(4) . . ?
Cl8 In2 Cl6 162.0(4) . 3_656 ?
Cl9 In2 Cl4 109.7(5) 3_656 . ?
Cl9 In2 Cl4 61.1(5) . . ?
Cl9 In2 Cl4 109.7(5) . 3_656 ?
Cl9 In2 Cl4 61.1(5) 3_656 3_656 ?
Cl9 In2 Cl5 98.2(3) 3_656 3_656 ?
Cl9 In2 Cl5 90.5(3) . 3_656 ?
Cl9 In2 Cl5 98.2(3) . . ?
Cl9 In2 Cl5 90.5(3) 3_656 . ?
Cl9 In2 Cl6 138.4(7) . 3_656 ?
Cl9 In2 Cl6 168.6(6) 3_656 3_656 ?
Cl9 In2 Cl6 138.4(7) 3_656 . ?
Cl9 In2 Cl6 168.6(5) . . ?
Cl9 In2 Cl7 155.3(5) 3_656 . ?
Cl9 In2 Cl7 155.3(5) . . ?
Cl9 In2 Cl8 24.7(5) 3_656 . ?
Cl9 In2 Cl8 24.7(5) . . ?
Cl9 In2 Cl9 49.4(10) . 3_656 ?
Cl6 Cl6 In2 72.0(4) 3_656 . ?
Cl7 Cl6 In2 71.9(13) . . ?
Cl7 Cl6 Cl6 0.1(14) . 3_656 ?
Cl6 Cl7 In2 90.1(14) . . ?
Cl6 Cl7 In2 90.1(14) 3_656 . ?
Cl6 Cl7 Cl6 180(3) . 3_656 ?
Cl9 Cl8 In2 73.3(8) 3_656 . ?
Cl9 Cl8 In2 73.3(8) . . ?
Cl9 Cl8 Cl9 146.7(16) . 3_656 ?
Cl8 Cl9 In2 81.9(7) . . ?
Cl8 Cl9 Cl9 16.7(8) . 3_656 ?
Cl9 Cl9 In2 65.3(5) 3_656 . ?
H1C O1 H1D 109.3 . . ?
C1 N1 H1 108.9 . . ?
C4 N1 H1 108.9 . . ?
C4 N1 C1 109.2(7) . . ?
C4 N1 C5 109.7(8) . . ?
C5 N1 H1 108.9 . . ?
C5 N1 C1 111.3(7) . . ?
H2A N2 H2B 107.8 . . ?
C2 N2 H2A 109.1 . . ?
C2 N2 H2B 109.1 . . ?
C2 N2 C3 112.5(9) . . ?
C3 N2 H2A 109.1 . . ?
C3 N2 H2B 109.1 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C6 N3 H3A 109.5 . . ?
C6 N3 H3B 109.5 . . ?
C6 N3 H3C 109.5 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 N1 111.3(8) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 109.9(8) . . ?
N2 C2 H2C 109.7 . . ?
N2 C2 H2D 109.7 . . ?
C1 C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
N2 C3 H3D 109.8 . . ?
N2 C3 H3E 109.8 . . ?
N2 C3 C4 109.2(9) . . ?
H3D C3 H3E 108.3 . . ?
C4 C3 H3D 109.8 . . ?
C4 C3 H3E 109.8 . . ?
N1 C4 C3 112.2(9) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
N1 C5 C6 115.4(9) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N3 C6 C5 113.8(9) . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?

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
In2 Cl8 Cl9 Cl9 0.000(5) . . . 3_656 ?
Cl6 Cl6 Cl7 In2 -179(100) 3_656 . . . ?
Cl9 Cl8 Cl9 In2 0.000(4) 3_656 . . . ?
N1 C1 C2 N2 58.0(10) . . . . ?
N1 C5 C6 N3 -70.4(11) . . . . ?
N2 C3 C4 N1 -55.5(11) . . . . ?
C1 N1 C4 C3 55.4(10) . . . . ?
C1 N1 C5 C6 -63.4(10) . . . . ?
C2 N2 C3 C4 56.9(11) . . . . ?
C3 N2 C2 C1 -58.8(11) . . . . ?
C4 N1 C1 C2 -56.5(10) . . . . ?
C4 N1 C5 C6 175.6(8) . . . . ?
C5 N1 C1 C2 -177.8(8) . . . . ?
C5 N1 C4 C3 177.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(6)
2 0.46(6)

####################################################################### 
# 
# 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_mo_pipinsbcl_new_0m_a_sx(1)
_database_code_depnum_ccdc_archive 'CCDC 2209720'
loop_
_audit_author_name
_audit_author_address
'Venkatesha R Hathwar'
;School of Physical and Applied Sciences, Goa University
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H18 N3, 2(Cl3 In0.35 Sb0.15), H2 O'
_chemical_formula_sum            'C6 H20 Cl6 In0.70 N3 O Sb0.30'
_chemical_formula_weight         479.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2822(3)
_cell_length_b                   12.7801(5)
_cell_length_c                   27.5406(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3267.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1893
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3520
_reflns_number_total             3568
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.067
_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)+(0.0366P)²+14.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.72(4)
 0.28(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{In2, Sb2}
{In1, Sb1}
4. Uiso/Uaniso restraints and constraints
Uanis(In2) = Uanis(Sb2)
Uanis(In1) = Uanis(Sb1)
5. Others
 Fixed Sof: In1(0.35) In2(0.35) Sb1(0.15) Sb2(0.15)
6.a Free rotating group:
 O1(H1F,H1G)
6.b Ternary CH refined with riding coordinates:
 N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 N3(H3C,H3D)
6.d Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.7948(8) 0.6692(6) 0.6472(2) 0.0390(16) Uani 1 1 d . . . . .
H1A H 0.809426 0.647294 0.613030 0.047 Uiso 1 1 calc R U . . .
H1B H 0.877418 0.713945 0.656441 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6605(8) 0.7325(5) 0.6501(2) 0.0330(14) Uani 1 1 d . . . . .
H2A H 0.677470 0.800224 0.633620 0.040 Uiso 1 1 calc R U . . .
H2B H 0.640505 0.747729 0.684726 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3984(8) 0.7490(5) 0.6379(2) 0.0358(14) Uani 1 1 d . . . . .
H3A H 0.415102 0.820095 0.624810 0.043 Uiso 1 1 calc R U . . .
H3B H 0.384088 0.755174 0.673413 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5456(7) 0.6684(4) 0.57416(19) 0.0239(11) Uani 1 1 d . . . . .
H4A H 0.565139 0.737108 0.558907 0.029 Uiso 1 1 calc R U . . .
H4B H 0.629008 0.622205 0.567674 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2635(8) 0.7035(5) 0.6151(3) 0.0417(17) Uani 1 1 d . . . . .
H5A H 0.240798 0.635337 0.630285 0.050 Uiso 1 1 calc R U . . .
H5B H 0.181146 0.751267 0.620661 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4125(7) 0.6215(5) 0.5520(2) 0.0320(14) Uani 1 1 d . . . . .
H6A H 0.425514 0.614622 0.516474 0.038 Uiso 1 1 calc R U . . .
H6B H 0.396067 0.550852 0.565629 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25947(19) 0.94303(12) 0.55940(7) 0.0402(4) Uani 1 1 d . . . . .
Cl2 Cl 0.45107(17) 0.81625(9) 0.46701(4) 0.0244(2) Uani 1 1 d . . . . .
Cl3 Cl 0.64545(17) 1.05511(11) 0.44308(6) 0.0308(3) Uani 1 1 d . . . . .
Cl4 Cl 0.500000 0.2123(2) 0.750000 0.0756(12) Uani 1 2 d S T P . .
Cl5 Cl 0.7725(2) 0.39569(17) 0.74955(7) 0.0515(5) Uani 1 1 d . . . . .
Cl6 Cl 0.500000 0.61163(16) 0.750000 0.0375(5) Uani 1 2 d S T P . .
Cl7 Cl 0.50273(18) 0.43022(10) 0.84395(4) 0.0286(3) Uani 1 1 d . . . . .
In1 In 0.44367(5) 1.000000 0.500000 0.01626(11) Uani 0.7 2 d S T P . .
In2 In 0.500000 0.40901(4) 0.750000 0.02551(14) Uani 0.7 2 d S T P . .
N1 N 0.7949(6) 0.5760(5) 0.6780(2) 0.0390(13) Uani 1 1 d . . . . .
H1C H 0.721532 0.532960 0.668939 0.047 Uiso 1 1 calc R U . . .
H1D H 0.783013 0.595257 0.709514 0.047 Uiso 1 1 calc R U . . .
H1E H 0.880287 0.541720 0.674594 0.047 Uiso 1 1 calc R U . . .
N2 N 0.5285(5) 0.6825(4) 0.62823(16) 0.0261(10) Uani 1 1 d . . . . .
H2 H 0.513731 0.612386 0.643514 0.031 Uiso 1 1 calc R U . . .
N3 N 0.2857(6) 0.6892(4) 0.5623(2) 0.0335(12) Uani 1 1 d . . . . .
H3C H 0.299050 0.752824 0.548113 0.040 Uiso 1 1 calc R U . . .
H3D H 0.205561 0.659818 0.549065 0.040 Uiso 1 1 calc R U . . .
O1 O 1.0666(6) 0.5061(5) 0.66391(19) 0.0514(12) Uani 1 1 d G . . . .
H1F H 1.097402 0.477269 0.637319 0.077 Uiso 1 1 d G U . . .
H1G H 1.106948 0.469900 0.687029 0.077 Uiso 1 1 d G U . . .
Sb1 Sb 0.44367(5) 1.000000 0.500000 0.01626(11) Uani 0.3 2 d S T P . .
Sb2 Sb 0.500000 0.40901(4) 0.750000 0.02551(14) Uani 0.3 2 d S T P . .


_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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.489(10) . ?
C1 N1 1.462(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.508(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.517(11) . ?
C3 N2 1.500(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C6 1.502(8) . ?
C4 N2 1.508(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N3 1.479(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N3 1.488(8) . ?
Cl1 In1 2.4758(15) . ?
Cl2 In1 2.5190(12) . ?
Cl3 In1 2.5420(14) . ?
Cl4 In2 2.515(3) . ?
Cl5 In2 2.5353(18) . ?
Cl6 In2 2.589(2) . ?
Cl7 In2 2.6017(12) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N2 H2 1.0000 . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
O1 H1F 0.8682 . ?
O1 H1G 0.8716 . ?

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
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.3(6) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 N2 115.4(6) . . ?
H2A C2 H2B 107.5 . . ?
N2 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
H3A C3 H3B 107.9 . . ?
C5 C3 H3A 109.2 . . ?
C5 C3 H3B 109.2 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C5 112.0(5) . . ?
H4A C4 H4B 108.0 . . ?
C6 C4 H4A 109.4 . . ?
C6 C4 H4B 109.4 . . ?
C6 C4 N2 111.2(5) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C5 H5A 109.7 . . ?
C3 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C5 C3 109.8(5) . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C4 C6 H6A 109.7 . . ?
C4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C6 C4 109.9(5) . . ?
N3 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
Cl1 In1 Cl1 92.64(10) . 4_576 ?
Cl1 In1 Cl2 89.03(5) 4_576 4_576 ?
Cl1 In1 Cl2 93.13(5) 4_576 . ?
Cl1 In1 Cl2 89.02(5) . . ?
Cl1 In1 Cl2 93.13(5) . 4_576 ?
Cl1 In1 Cl3 91.14(6) 4_576 . ?
Cl1 In1 Cl3 176.22(7) 4_576 4_576 ?
Cl1 In1 Cl3 91.14(6) . 4_576 ?
Cl1 In1 Cl3 176.21(7) . . ?
Cl2 In1 Cl2 176.88(7) 4_576 . ?
Cl2 In1 Cl3 86.79(5) 4_576 . ?
Cl2 In1 Cl3 90.90(5) . . ?
Cl2 In1 Cl3 90.90(5) 4_576 4_576 ?
Cl2 In1 Cl3 86.80(5) . 4_576 ?
Cl3 In1 Cl3 85.08(8) . 4_576 ?
Cl4 In2 Cl5 86.15(5) . 3_656 ?
Cl4 In2 Cl5 86.15(5) . . ?
Cl4 In2 Cl6 180.0 . . ?
Cl4 In2 Cl7 95.98(3) . 3_656 ?
Cl4 In2 Cl7 95.98(3) . . ?
Cl5 In2 Cl5 172.30(11) 3_656 . ?
Cl5 In2 Cl6 93.85(5) . . ?
Cl5 In2 Cl6 93.85(5) 3_656 . ?
Cl5 In2 Cl7 90.12(6) 3_656 3_656 ?
Cl5 In2 Cl7 90.12(6) . . ?
Cl5 In2 Cl7 90.68(6) . 3_656 ?
Cl5 In2 Cl7 90.68(6) 3_656 . ?
Cl6 In2 Cl7 84.02(3) . 3_656 ?
Cl6 In2 Cl7 84.02(3) . . ?
Cl7 In2 Cl7 168.04(6) 3_656 . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 C4 111.1(4) . . ?
C2 N2 H2 108.8 . . ?
C3 N2 C2 110.1(5) . . ?
C3 N2 C4 109.2(4) . . ?
C3 N2 H2 108.8 . . ?
C4 N2 H2 108.8 . . ?
C5 N3 C6 111.7(5) . . ?
C5 N3 H3C 109.3 . . ?
C5 N3 H3D 109.3 . . ?
C6 N3 H3C 109.3 . . ?
C6 N3 H3D 109.3 . . ?
H3C N3 H3D 107.9 . . ?
H1F O1 H1G 104.5 . . ?

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
C1 C2 N2 C3 174.4(5) . . . . ?
C1 C2 N2 C4 -64.6(6) . . . . ?
C3 C5 N3 C6 56.9(7) . . . . ?
C4 C6 N3 C5 -58.3(7) . . . . ?
C5 C3 N2 C2 178.1(5) . . . . ?
C5 C3 N2 C4 55.9(6) . . . . ?
C6 C4 N2 C2 -178.3(5) . . . . ?
C6 C4 N2 C3 -56.8(6) . . . . ?
N1 C1 C2 N2 -69.5(7) . . . . ?
N2 C3 C5 N3 -56.3(7) . . . . ?
N2 C4 C6 N3 58.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.72(4)
2 0.28(4)
# start Validation Reply Form
_vrf_PLAT420_mo_pipinsbcl_new_0m_a_sx1 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1F      .     Please Check 
RESPONSE: There is unconventional O-H...Cl interaction with O-H.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_pipcdsbcl_0m(3)
_database_code_depnum_ccdc_archive 'CCDC 2209716'
loop_
_audit_author_name
_audit_author_address
'Venkatesha R Hathwar'
;School of Physical and Applied Sciences, Goa University
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cd0.94 Cl6 Sb0.06), 2(Cl), 3(C6 H18 N3), 2(H2 O), H3 O'
_chemical_formula_sum            'C18 H61 Cd1.88 Cl14 N9 O3 Sb0.12'
_chemical_formula_weight         1173.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   11.2977(4)
_cell_length_b                   11.9852(4)
_cell_length_c                   15.9247(6)
_cell_angle_alpha                93.9280(10)
_cell_angle_beta                 95.1080(10)
_cell_angle_gamma                90.6180(10)
_cell_volume                     2142.37(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      34.94
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8399.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1181
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            92965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8949
_reflns_number_total             9344
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9344
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.082
_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)+(0.0157P)²+3.4303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Cd1, Sb1}
{Cd2, Sb2}
3. Restrained distances
 O2-H2E
 1 with sigma of 0.02
 O1-H1G
 1 with sigma of 0.02
 O1-H1F
 0.87 with sigma of 0.02
 H2D-H2E
 1.6 with sigma of 0.04
 H2C-H2E
 1.6 with sigma of 0.04
 H1F-H1G
 1.6 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Cd1) = Uanis(Sb1)
Uanis(Cd2) = Uanis(Sb2)
5. Others
 Sof(Cl9B)=1-FVAR(1)
 Sof(Cl9A)=FVAR(1)
 Fixed Sof: Cd1(0.94) Sb1(0.06) Cd2(0.94) Sb2(0.06)
6.a Free rotating group:
 O2(H2C,H2D), O3(H3E,H3F)
6.b Ternary CH refined with riding coordinates:
 N5(H5), N8(H8), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N9(H9C,H9D), N6(H6C,H6D), C4(H4A,H4B), C13(H13A,H13B), C5(H5A,
 H5B), C17(H17A,H17B), C14(H14A,H14B), C2(H2A,H2B), C18(H18A,H18B), C16(H16A,
 H16B), C1(H1D,H1E), C6(H6A,H6B), C3(H3C,H3D), C8(H8A,H8B), C9(H9A,H9B),
 C15(H15A,H15B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C7(H7A,H7B)
6.d Idealised Me refined as rotating group:
 N7(H7C,H7D,H7E), N4(H4C,H4D,H4E), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.46147(2) 1.33736(2) 0.21834(2) 0.01371(4) Uani 0.94 1 d . . P A 2
Sb1 Sb 0.46147(2) 1.33736(2) 0.21834(2) 0.01371(4) Uani 0.06 1 d . . P A 1
Cl4 Cl 0.23063(4) 1.30303(4) 0.21557(3) 0.01676(10) Uani 1 1 d . . . . .
Cd2 Cd 0.97962(2) 0.85298(2) 0.20879(2) 0.01486(4) Uani 0.94 1 d . . P B 2
Sb2 Sb 0.97962(2) 0.85298(2) 0.20879(2) 0.01486(4) Uani 0.06 1 d . . P B 1
Cl7 Cl 1.22371(4) 0.87315(4) 0.22025(3) 0.01583(9) Uani 1 1 d . . . . .
Cl5 Cl 0.43754(4) 1.55351(4) 0.25008(3) 0.01661(9) Uani 1 1 d . . . . .
Cl3 Cl 0.47215(4) 1.30567(4) 0.37699(3) 0.01700(10) Uani 1 1 d . . . . .
Cl14 Cl 0.91248(4) 1.31443(4) 0.42093(3) 0.01803(10) Uani 1 1 d . . . . .
Cl13 Cl 0.56651(4) 0.81204(4) 0.40828(3) 0.01856(10) Uani 1 1 d . . . . .
Cl10 Cl 1.00133(4) 0.81710(4) 0.36690(3) 0.01897(10) Uani 1 1 d . . . . .
Cl12 Cl 0.99375(5) 1.07317(4) 0.23380(4) 0.02245(11) Uani 1 1 d . . . . .
Cl2 Cl 0.68905(4) 1.38535(4) 0.21942(3) 0.02050(10) Uani 1 1 d . . . . .
Cl8 Cl 1.00778(5) 0.85996(5) 0.04886(3) 0.02086(10) Uani 1 1 d . . . . .
Cl6 Cl 0.50249(5) 1.12323(4) 0.18636(3) 0.02216(11) Uani 1 1 d . . . . .
N3 N 0.73018(15) 0.89966(14) 0.66313(11) 0.0149(3) Uani 1 1 d . . . . .
H3A H 0.779307 0.947144 0.697513 0.018 Uiso 1 1 calc R U . . .
H3B H 0.696293 0.851304 0.695956 0.018 Uiso 1 1 calc R U . . .
N5 N 0.70539(15) 1.14422(14) 0.96994(11) 0.0148(3) Uani 1 1 d . . . . .
H5 H 0.751759 1.136649 0.919277 0.018 Uiso 1 1 calc R U . . .
N8 N 0.74889(14) 0.47580(14) 0.50522(10) 0.0122(3) Uani 1 1 d . . . . .
H8 H 0.806530 0.424310 0.479080 0.015 Uiso 1 1 calc R U . . .
N7 N 0.71628(16) 0.63656(15) 0.30837(11) 0.0175(3) Uani 1 1 d . . . . .
H7C H 0.677746 0.580695 0.274716 0.021 Uiso 1 1 calc R U . . .
H7D H 0.770203 0.670534 0.278947 0.021 Uiso 1 1 calc R U . . .
H7E H 0.662699 0.687572 0.325383 0.021 Uiso 1 1 calc R U . . .
N9 N 0.80430(15) 0.40657(15) 0.67475(11) 0.0170(3) Uani 1 1 d . . . . .
H9C H 0.847411 0.362507 0.709970 0.020 Uiso 1 1 calc R U . . .
H9D H 0.755304 0.448451 0.706073 0.020 Uiso 1 1 calc R U . . .
N2 N 0.75516(14) 0.97253(14) 0.49643(10) 0.0125(3) Uani 1 1 d . . . . .
H2 H 0.698670 0.914798 0.466871 0.015 Uiso 1 1 calc R U . . .
N4 N 0.81054(16) 0.91625(15) 0.91154(11) 0.0185(4) Uani 1 1 d . . . . .
H4C H 0.806656 0.972657 0.875984 0.022 Uiso 1 1 calc R U . . .
H4D H 0.794655 0.849798 0.881249 0.022 Uiso 1 1 calc R U . . .
H4E H 0.884684 0.915084 0.938920 0.022 Uiso 1 1 calc R U . . .
N1 N 0.74599(16) 1.13841(16) 0.30284(12) 0.0209(4) Uani 1 1 d . . . . .
H1A H 0.684914 1.155673 0.265009 0.025 Uiso 1 1 calc R U . . .
H1B H 0.799128 1.095745 0.275920 0.025 Uiso 1 1 calc R U . . .
H1C H 0.782651 1.202517 0.326355 0.025 Uiso 1 1 calc R U . . .
N6 N 0.59628(17) 1.35185(16) 0.92631(12) 0.0215(4) Uani 1 1 d . . . . .
H6C H 0.551081 1.371956 0.969226 0.026 Uiso 1 1 calc R U . . .
H6D H 0.588741 1.405419 0.888443 0.026 Uiso 1 1 calc R U . . .
C4 C 0.63531(18) 0.96510(17) 0.61832(13) 0.0156(4) Uani 1 1 d . . . . .
H4A H 0.593342 1.010815 0.660129 0.019 Uiso 1 1 calc R U . . .
H4B H 0.576640 0.913259 0.585751 0.019 Uiso 1 1 calc R U . . .
C13 C 0.77875(18) 0.58894(18) 0.38373(13) 0.0164(4) Uani 1 1 d . . . . .
H13A H 0.826001 0.648348 0.418247 0.020 Uiso 1 1 calc R U . . .
H13B H 0.833693 0.530127 0.365470 0.020 Uiso 1 1 calc R U . . .
C5 C 0.80065(18) 0.83592(17) 0.60212(13) 0.0149(4) Uani 1 1 d . . . . .
H5A H 0.748792 0.779103 0.568432 0.018 Uiso 1 1 calc R U . . .
H5B H 0.865207 0.796417 0.633454 0.018 Uiso 1 1 calc R U . . .
C17 C 0.81698(17) 0.55075(17) 0.57223(13) 0.0152(4) Uani 1 1 d . . . . .
H17A H 0.761160 0.599383 0.601656 0.018 Uiso 1 1 calc R U . . .
H17B H 0.872350 0.599299 0.545768 0.018 Uiso 1 1 calc R U . . .
C14 C 0.68723(17) 0.53910(17) 0.43634(12) 0.0139(4) Uani 1 1 d . . . . .
H14A H 0.640015 0.599757 0.461510 0.017 Uiso 1 1 calc R U . . .
H14B H 0.632229 0.488149 0.399567 0.017 Uiso 1 1 calc R U . . .
C2 C 0.80169(18) 1.04083(18) 0.43090(13) 0.0164(4) Uani 1 1 d . . . . .
H2A H 0.858990 0.996483 0.399514 0.020 Uiso 1 1 calc R U . . .
H2B H 0.843877 1.108204 0.458680 0.020 Uiso 1 1 calc R U . . .
C18 C 0.88655(17) 0.48215(18) 0.63563(13) 0.0170(4) Uani 1 1 d . . . . .
H18A H 0.945920 0.437018 0.606927 0.020 Uiso 1 1 calc R U . . .
H18B H 0.929540 0.532698 0.680206 0.020 Uiso 1 1 calc R U . . .
C16 C 0.73160(18) 0.33466(17) 0.60909(13) 0.0157(4) Uani 1 1 d . . . . .
H16A H 0.675235 0.288264 0.636487 0.019 Uiso 1 1 calc R U . . .
H16B H 0.784197 0.283891 0.578456 0.019 Uiso 1 1 calc R U . . .
C1 C 0.69957(19) 1.07585(19) 0.36953(14) 0.0210(4) Uani 1 1 d . . . . .
H1D H 0.655033 1.008622 0.343751 0.025 Uiso 1 1 calc R U . . .
H1E H 0.644257 1.123236 0.400472 0.025 Uiso 1 1 calc R U . . .
C6 C 0.85353(17) 0.91286(17) 0.54363(13) 0.0150(4) Uani 1 1 d . . . . .
H6A H 0.908113 0.967952 0.576747 0.018 Uiso 1 1 calc R U . . .
H6B H 0.899528 0.868970 0.503212 0.018 Uiso 1 1 calc R U . . .
C3 C 0.68961(18) 1.04052(17) 0.55913(13) 0.0148(4) Uani 1 1 d . . . . .
H3C H 0.626184 1.082736 0.528960 0.018 Uiso 1 1 calc R U . . .
H3D H 0.745022 1.095033 0.592104 0.018 Uiso 1 1 calc R U . . .
C8 C 0.73525(18) 1.04752(17) 1.02342(13) 0.0165(4) Uani 1 1 d . . . . .
H8A H 0.683048 1.049351 1.070219 0.020 Uiso 1 1 calc R U . . .
H8B H 0.818346 1.056878 1.048692 0.020 Uiso 1 1 calc R U . . .
C9 C 0.57521(18) 1.14748(18) 0.93979(13) 0.0173(4) Uani 1 1 d . . . . .
H9A H 0.527829 1.156088 0.989147 0.021 Uiso 1 1 calc R U . . .
H9B H 0.550913 1.076033 0.907669 0.021 Uiso 1 1 calc R U . . .
C15 C 0.66329(17) 0.40602(17) 0.54716(12) 0.0143(4) Uani 1 1 d . . . . .
H15A H 0.615117 0.357463 0.503939 0.017 Uiso 1 1 calc R U . . .
H15B H 0.608750 0.455229 0.577333 0.017 Uiso 1 1 calc R U . . .
C10 C 0.55024(19) 1.24338(18) 0.88410(14) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.587858 1.228691 0.830702 0.024 Uiso 1 1 calc R U . . .
H10B H 0.463423 1.248222 0.869898 0.024 Uiso 1 1 calc R U . . .
C11 C 0.74070(19) 1.25313(18) 1.01848(14) 0.0206(4) Uani 1 1 d . . . . .
H11A H 0.825131 1.251063 1.041028 0.025 Uiso 1 1 calc R U . . .
H11B H 0.691733 1.265169 1.066751 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7229(2) 1.34773(19) 0.96080(15) 0.0242(5) Uani 1 1 d . . . . .
H12A H 0.746367 1.419568 0.992648 0.029 Uiso 1 1 calc R U . . .
H12B H 0.774101 1.336806 0.913676 0.029 Uiso 1 1 calc R U . . .
C7 C 0.72132(18) 0.93467(18) 0.97463(13) 0.0171(4) Uani 1 1 d . . . . .
H7A H 0.729113 0.875300 1.014950 0.020 Uiso 1 1 calc R U . . .
H7B H 0.640508 0.928107 0.944909 0.020 Uiso 1 1 calc R U . . .
O1 O 1.0077(2) 0.58366(19) 0.92257(15) 0.0449(5) Uani 1 1 d D . . . .
O2 O 1.05002(19) 0.6732(2) 0.79691(18) 0.0569(6) Uani 1 1 d DG . . . .
H2C H 1.040572 0.650687 0.846662 0.085 Uiso 1 1 d DG U . . .
H2D H 1.124471 0.661321 0.790082 0.085 Uiso 1 1 d DG U . . .
O3 O 0.8392(2) 0.6255(3) 1.00701(15) 0.0595(7) Uani 1 1 d G . . . .
H3E H 0.769348 0.646262 0.987050 0.089 Uiso 1 1 d G U . . .
H3F H 0.851994 0.662883 1.055766 0.089 Uiso 1 1 d G U . . .
Cl1 Cl 0.41859(5) 1.37091(5) 0.05745(3) 0.02469(11) Uani 1 1 d . . . . .
Cl11 Cl 0.98423(8) 0.63185(5) 0.18698(4) 0.0470(2) Uani 1 1 d . . . . .
Cl9A Cl 0.75192(19) 0.8640(7) 0.1988(3) 0.0236(7) Uani 0.71(3) 1 d . . P B 2
Cl9B Cl 0.7580(5) 0.826(2) 0.1795(11) 0.027(3) Uani 0.29(3) 1 d . . P B 1
H2E H 1.021(10) 0.751(6) 0.787(8) 1.9(8) Uiso 1 1 d D . . . .
H1F H 0.936(2) 0.588(3) 0.9543(19) 0.044(9) Uiso 1 1 d D . . . .
H1G H 1.016(11) 0.499(2) 0.915(10) 0.54(12) Uiso 1 1 d 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
Cd1 Cl4 2.6318(5) . ?
Cd1 Cl5 2.6268(5) . ?
Cd1 Cl3 2.5729(5) . ?
Cd1 Cl2 2.6270(5) . ?
Cd1 Cl6 2.6361(5) . ?
Cd1 Cl1 2.6240(5) . ?
Sb1 Cl4 2.6318(5) . ?
Sb1 Cl5 2.6268(5) . ?
Sb1 Cl3 2.5729(5) . ?
Sb1 Cl2 2.6270(5) . ?
Sb1 Cl6 2.6361(5) . ?
Sb1 Cl1 2.6240(5) . ?
Cd2 Cl7 2.7542(5) . ?
Cd2 Cl10 2.5740(5) . ?
Cd2 Cl12 2.6426(6) . ?
Cd2 Cl8 2.6015(5) . ?
Cd2 Cl11 2.6509(6) . ?
Cd2 Cl9A 2.569(3) . ?
Sb2 Cl7 2.7542(5) . ?
Sb2 Cl10 2.5740(5) . ?
Sb2 Cl12 2.6426(6) . ?
Sb2 Cl8 2.6015(5) . ?
Sb2 Cl11 2.6509(6) . ?
Sb2 Cl9B 2.519(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C4 1.494(3) . ?
N3 C5 1.487(2) . ?
N5 H5 1.0000 . ?
N5 C8 1.508(3) . ?
N5 C9 1.508(3) . ?
N5 C11 1.502(3) . ?
N8 H8 1.0000 . ?
N8 C17 1.498(2) . ?
N8 C14 1.501(2) . ?
N8 C15 1.502(2) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
N7 H7E 0.9100 . ?
N7 C13 1.489(3) . ?
N9 H9C 0.9100 . ?
N9 H9D 0.9100 . ?
N9 C18 1.495(3) . ?
N9 C16 1.490(3) . ?
N2 H2 1.0000 . ?
N2 C2 1.497(2) . ?
N2 C6 1.501(2) . ?
N2 C3 1.498(2) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 H4E 0.9100 . ?
N4 C7 1.493(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.471(3) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 C10 1.489(3) . ?
N6 C12 1.489(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.513(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.516(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.515(3) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.512(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O1 H1F 0.988(18) . ?
O1 H1G 1.02(2) . ?
O2 H2C 0.8693 . ?
O2 H2D 0.8697 . ?
O2 H2E 1.01(2) . ?
O3 H3E 0.8700 . ?
O3 H3F 0.8691 . ?

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
Cl4 Cd1 Cl6 92.800(17) . . ?
Cl5 Cd1 Cl4 91.435(16) . . ?
Cl5 Cd1 Cl2 85.050(16) . . ?
Cl5 Cd1 Cl6 175.764(17) . . ?
Cl3 Cd1 Cl4 86.805(16) . . ?
Cl3 Cd1 Cl5 91.050(16) . . ?
Cl3 Cd1 Cl2 94.519(17) . . ?
Cl3 Cd1 Cl6 89.310(17) . . ?
Cl3 Cd1 Cl1 172.057(18) . . ?
Cl2 Cd1 Cl4 176.261(17) . . ?
Cl2 Cd1 Cl6 90.714(17) . . ?
Cl1 Cd1 Cl4 85.413(17) . . ?
Cl1 Cd1 Cl5 87.561(17) . . ?
Cl1 Cd1 Cl2 93.152(18) . . ?
Cl1 Cd1 Cl6 92.652(18) . . ?
Cl4 Sb1 Cl6 92.800(17) . . ?
Cl5 Sb1 Cl4 91.435(16) . . ?
Cl5 Sb1 Cl2 85.050(16) . . ?
Cl5 Sb1 Cl6 175.764(17) . . ?
Cl3 Sb1 Cl4 86.805(16) . . ?
Cl3 Sb1 Cl5 91.050(16) . . ?
Cl3 Sb1 Cl2 94.519(17) . . ?
Cl3 Sb1 Cl6 89.310(17) . . ?
Cl3 Sb1 Cl1 172.057(18) . . ?
Cl2 Sb1 Cl4 176.261(17) . . ?
Cl2 Sb1 Cl6 90.714(17) . . ?
Cl1 Sb1 Cl4 85.413(17) . . ?
Cl1 Sb1 Cl5 87.561(17) . . ?
Cl1 Sb1 Cl2 93.152(18) . . ?
Cl1 Sb1 Cl6 92.652(18) . . ?
Cl10 Cd2 Cl7 86.882(15) . . ?
Cl10 Cd2 Cl12 94.953(18) . . ?
Cl10 Cd2 Cl8 165.218(17) . . ?
Cl10 Cd2 Cl11 83.874(19) . . ?
Cl12 Cd2 Cl7 82.646(16) . . ?
Cl12 Cd2 Cl11 175.37(2) . . ?
Cl8 Cd2 Cl7 81.247(15) . . ?
Cl8 Cd2 Cl12 92.244(18) . . ?
Cl8 Cd2 Cl11 87.92(2) . . ?
Cl11 Cd2 Cl7 92.81(2) . . ?
Cl9A Cd2 Cl7 172.04(17) . . ?
Cl9A Cd2 Cl10 94.77(8) . . ?
Cl9A Cd2 Cl12 89.45(18) . . ?
Cl9A Cd2 Cl8 98.20(10) . . ?
Cl9A Cd2 Cl11 95.10(18) . . ?
Cl10 Sb2 Cl7 86.882(15) . . ?
Cl10 Sb2 Cl12 94.953(18) . . ?
Cl10 Sb2 Cl8 165.218(17) . . ?
Cl10 Sb2 Cl11 83.874(19) . . ?
Cl12 Sb2 Cl7 82.646(16) . . ?
Cl12 Sb2 Cl11 175.37(2) . . ?
Cl8 Sb2 Cl7 81.247(15) . . ?
Cl8 Sb2 Cl12 92.244(18) . . ?
Cl8 Sb2 Cl11 87.92(2) . . ?
Cl11 Sb2 Cl7 92.81(2) . . ?
Cl9B Sb2 Cl7 172.9(5) . . ?
Cl9B Sb2 Cl10 99.3(3) . . ?
Cl9B Sb2 Cl12 100.2(6) . . ?
Cl9B Sb2 Cl8 92.1(4) . . ?
Cl9B Sb2 Cl11 84.4(6) . . ?
H3A N3 H3B 108.0 . . ?
C4 N3 H3A 109.4 . . ?
C4 N3 H3B 109.4 . . ?
C5 N3 H3A 109.4 . . ?
C5 N3 H3B 109.4 . . ?
C5 N3 C4 111.17(15) . . ?
C8 N5 H5 108.3 . . ?
C9 N5 H5 108.3 . . ?
C9 N5 C8 112.86(16) . . ?
C11 N5 H5 108.3 . . ?
C11 N5 C8 110.36(16) . . ?
C11 N5 C9 108.74(16) . . ?
C17 N8 H8 107.9 . . ?
C17 N8 C14 112.78(15) . . ?
C17 N8 C15 108.13(15) . . ?
C14 N8 H8 107.9 . . ?
C14 N8 C15 111.94(15) . . ?
C15 N8 H8 107.9 . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C13 N7 H7C 109.5 . . ?
C13 N7 H7D 109.5 . . ?
C13 N7 H7E 109.5 . . ?
H9C N9 H9D 108.0 . . ?
C18 N9 H9C 109.4 . . ?
C18 N9 H9D 109.4 . . ?
C16 N9 H9C 109.4 . . ?
C16 N9 H9D 109.4 . . ?
C16 N9 C18 111.25(16) . . ?
C2 N2 H2 108.0 . . ?
C2 N2 C6 111.31(15) . . ?
C2 N2 C3 112.99(15) . . ?
C6 N2 H2 108.0 . . ?
C3 N2 H2 108.0 . . ?
C3 N2 C6 108.49(15) . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C7 N4 H4C 109.5 . . ?
C7 N4 H4D 109.5 . . ?
C7 N4 H4E 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H6C N6 H6D 107.8 . . ?
C10 N6 H6C 108.9 . . ?
C10 N6 H6D 108.9 . . ?
C10 N6 C12 113.16(17) . . ?
C12 N6 H6C 108.9 . . ?
C12 N6 H6D 108.9 . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
N3 C4 C3 110.00(16) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
N7 C13 H13A 109.8 . . ?
N7 C13 H13B 109.8 . . ?
N7 C13 C14 109.36(16) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 110.97(16) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 C18 110.53(16) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N8 C14 C13 110.01(15) . . ?
N8 C14 H14A 109.7 . . ?
N8 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
N2 C2 C1 110.19(16) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N9 C18 C17 110.14(16) . . ?
N9 C18 H18A 109.6 . . ?
N9 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N9 C16 H16A 109.6 . . ?
N9 C16 H16B 109.6 . . ?
N9 C16 C15 110.43(16) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
N1 C1 C2 110.11(17) . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 H1E 109.6 . . ?
C2 C1 H1D 109.6 . . ?
C2 C1 H1E 109.6 . . ?
H1D C1 H1E 108.2 . . ?
N2 C6 C5 109.14(16) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C3 C4 110.21(16) . . ?
N2 C3 H3C 109.6 . . ?
N2 C3 H3D 109.6 . . ?
C4 C3 H3C 109.6 . . ?
C4 C3 H3D 109.6 . . ?
H3C C3 H3D 108.1 . . ?
N5 C8 H8A 108.9 . . ?
N5 C8 H8B 108.9 . . ?
N5 C8 C7 113.47(16) . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
N5 C9 H9A 109.4 . . ?
N5 C9 H9B 109.4 . . ?
N5 C9 C10 110.96(17) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N8 C15 C16 109.53(15) . . ?
N8 C15 H15A 109.8 . . ?
N8 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N6 C10 C9 111.71(18) . . ?
N6 C10 H10A 109.3 . . ?
N6 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N5 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
N5 C11 C12 109.46(18) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N6 C12 C11 110.41(18) . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C7 C8 113.09(17) . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
H1F O1 H1G 100(4) . . ?
H2C O2 H2D 104.5 . . ?
H2C O2 H2E 115.0 . . ?
H2D O2 H2E 116.5 . . ?
H3E O3 H3F 104.6 . . ?

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
N3 C4 C3 N2 58.4(2) . . . . ?
N3 C5 C6 N2 -59.0(2) . . . . ?
N5 C8 C7 N4 68.0(2) . . . . ?
N5 C9 C10 N6 -53.4(2) . . . . ?
N5 C11 C12 N6 59.4(2) . . . . ?
N8 C17 C18 N9 -58.0(2) . . . . ?
N7 C13 C14 N8 171.58(16) . . . . ?
N9 C16 C15 N8 59.6(2) . . . . ?
N2 C2 C1 N1 -177.32(17) . . . . ?
C4 N3 C5 C6 56.3(2) . . . . ?
C5 N3 C4 C3 -55.4(2) . . . . ?
C17 N8 C14 C13 69.5(2) . . . . ?
C17 N8 C15 C16 -61.4(2) . . . . ?
C14 N8 C17 C18 -174.73(16) . . . . ?
C14 N8 C15 C16 173.81(16) . . . . ?
C2 N2 C6 C5 -174.00(16) . . . . ?
C2 N2 C3 C4 174.71(16) . . . . ?
C18 N9 C16 C15 -56.4(2) . . . . ?
C16 N9 C18 C17 55.2(2) . . . . ?
C6 N2 C2 C1 165.51(17) . . . . ?
C6 N2 C3 C4 -61.4(2) . . . . ?
C3 N2 C2 C1 -72.1(2) . . . . ?
C3 N2 C6 C5 61.1(2) . . . . ?
C8 N5 C9 C10 -178.10(17) . . . . ?
C8 N5 C11 C12 173.66(17) . . . . ?
C9 N5 C8 C7 67.7(2) . . . . ?
C9 N5 C11 C12 -62.0(2) . . . . ?
C15 N8 C17 C18 60.9(2) . . . . ?
C15 N8 C14 C13 -168.24(16) . . . . ?
C10 N6 C12 C11 -53.9(2) . . . . ?
C11 N5 C8 C7 -170.45(17) . . . . ?
C11 N5 C9 C10 59.1(2) . . . . ?
C12 N6 C10 C9 50.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
