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

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

data_p
_database_code_depnum_ccdc_archive 'CCDC 2122314'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu' 'Anhui University of Technology'
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H102 Cd2 Cl8 N34 O34'
_chemical_formula_weight         2328.16

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1506(13)
_cell_length_b                   14.5033(14)
_cell_length_c                   22.5841(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.460(3)
_cell_angle_gamma                90.00
_cell_volume                     4634.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2383
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            59188
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8630
_reflns_number_gt                7199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1190P)²+12.5558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8630
_refine_ls_number_parameters     568
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2127
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1100(2) 0.1086(2) 0.46606(13) 0.0470(8) Uani 1 1 d . . .
O2 O 0.6718(2) 0.1898(2) 0.29600(14) 0.0450(8) Uani 1 1 d . . .
O3 O 0.6229(2) 0.3166(2) 0.60522(14) 0.0482(8) Uani 1 1 d . . .
O4 O 0.6730(2) 0.0991(2) 0.72534(14) 0.0458(8) Uani 1 1 d . . .
O5 O 0.4390(2) 0.1005(2) 0.23571(13) 0.0403(7) Uani 1 1 d . . .
O6 O 0.2355(2) 0.3095(2) 0.42396(12) 0.0396(7) Uani 1 1 d . . .
O7 O 0.4505(2) 0.4011(2) 0.48129(12) 0.0377(7) Uani 1 1 d . . .
O8 O 0.1554(3) -0.1038(2) 0.58536(14) 0.0527(9) Uani 1 1 d . . .
N1 N 0.1513(2) -0.1541(2) 0.48817(14) 0.0336(7) Uani 1 1 d . . .
N2 N 0.7923(2) 0.2465(2) 0.44199(14) 0.0328(7) Uani 1 1 d . . .
N3 N 0.1292(2) 0.0960(2) 0.36502(14) 0.0335(8) Uani 1 1 d . . .
N4 N 0.3254(2) 0.3388(2) 0.34052(14) 0.0314(7) Uani 1 1 d . . .
N5 N 0.7922(2) 0.1141(2) 0.65629(14) 0.0307(7) Uani 1 1 d . . .
N6 N 0.2075(2) 0.2366(2) 0.33508(15) 0.0330(7) Uani 1 1 d . . .
N7 N 0.4731(2) 0.3949(2) 0.38071(14) 0.0301(7) Uani 1 1 d . . .
N8 N 0.5985(2) 0.3871(2) 0.44008(14) 0.0305(7) Uani 1 1 d . . .
N9 N 0.2157(2) 0.0130(2) 0.28917(14) 0.0295(7) Uani 1 1 d . . .
N10 N 0.5584(2) 0.3020(2) 0.30918(13) 0.0300(7) Uani 1 1 d . . .
N11 N 0.7612(2) 0.2379(2) 0.58694(14) 0.0321(7) Uani 1 1 d . . .
N12 N 0.7022(2) 0.3298(2) 0.51645(14) 0.0311(7) Uani 1 1 d . . .
N13 N 0.1197(3) -0.0315(2) 0.41834(14) 0.0326(8) Uani 1 1 d . . .
N14 N 0.4109(2) 0.2493(2) 0.26753(14) 0.0314(7) Uani 1 1 d . . .
N15 N 0.2903(2) 0.1538(2) 0.25692(15) 0.0333(7) Uani 1 1 d . . .
N16 N 0.6886(2) 0.3065(3) 0.36425(15) 0.0347(8) Uani 1 1 d . . .
C1 C 0.6517(3) 0.4082(3) 0.49350(17) 0.0327(9) Uani 1 1 d . . .
H1A H 0.6963 0.4571 0.4851 0.039 Uiso 1 1 calc R . .
H1B H 0.6086 0.4306 0.5234 0.039 Uiso 1 1 calc R . .
C2 C 0.0835(3) -0.0864(3) 0.46697(18) 0.0355(9) Uani 1 1 d . . .
H2A H 0.0668 -0.0457 0.4994 0.043 Uiso 1 1 calc R . .
H2B H 0.0265 -0.1178 0.4540 0.043 Uiso 1 1 calc R . .
C3 C 0.7818(3) 0.2131(3) 0.64777(17) 0.0327(9) Uani 1 1 d . . .
H3A H 0.7313 0.2354 0.6728 0.039 Uiso 1 1 calc R . .
H3B H 0.8398 0.2435 0.6602 0.039 Uiso 1 1 calc R . .
C4 C 0.1196(3) 0.0628(3) 0.42123(17) 0.0314(9) Uani 1 1 d . . .
C5 C 0.7852(3) 0.2864(3) 0.38210(17) 0.0366(9) Uani 1 1 d . . .
H5A H 0.8219 0.3428 0.3808 0.044 Uiso 1 1 calc R . .
H5B H 0.8124 0.2435 0.3540 0.044 Uiso 1 1 calc R . .
C6 C 0.2456(3) 0.2383(3) 0.27516(16) 0.0284(8) Uani 1 1 d . . .
H6A H 0.1983 0.2591 0.2462 0.034 Uiso 1 1 calc R . .
C7 C 0.7947(3) 0.3053(3) 0.49414(16) 0.0294(8) Uani 1 1 d . . .
H7A H 0.8347 0.3597 0.4883 0.035 Uiso 1 1 calc R . .
C8 C 0.5019(3) 0.3948(3) 0.43861(17) 0.0291(8) Uani 1 1 d . . .
C9 C 0.1197(3) 0.1928(3) 0.35037(19) 0.0339(9) Uani 1 1 d . . .
H9A H 0.0759 0.1990 0.3173 0.041 Uiso 1 1 calc R . .
H9B H 0.0927 0.2249 0.3839 0.041 Uiso 1 1 calc R . .
C10 C 0.2540(3) 0.2959(3) 0.37202(17) 0.0298(8) Uani 1 1 d . . .
C11 C 0.6425(3) 0.2592(3) 0.32063(17) 0.0335(9) Uani 1 1 d . . .
C12 C 0.3295(3) 0.3071(3) 0.28012(16) 0.0300(8) Uani 1 1 d . . .
H12A H 0.3233 0.3580 0.2518 0.036 Uiso 1 1 calc R . .
C13 C 0.6392(3) 0.3895(3) 0.38167(16) 0.0285(8) Uani 1 1 d . . .
H13A H 0.6783 0.4446 0.3760 0.034 Uiso 1 1 calc R . .
C14 C 0.3777(3) 0.4163(3) 0.36257(18) 0.0315(8) Uani 1 1 d . . .
H14A H 0.3444 0.4421 0.3961 0.038 Uiso 1 1 calc R . .
H14B H 0.3797 0.4632 0.3320 0.038 Uiso 1 1 calc R . .
C15 C 0.6886(3) 0.2972(3) 0.57273(17) 0.0325(9) Uani 1 1 d . . .
C16 C 0.5047(3) 0.2846(3) 0.25589(16) 0.0325(9) Uani 1 1 d . . .
H16A H 0.5385 0.2405 0.2317 0.039 Uiso 1 1 calc R . .
H16B H 0.4992 0.3415 0.2335 0.039 Uiso 1 1 calc R . .
C17 C 0.1282(3) 0.0238(3) 0.32094(17) 0.0277(8) Uani 1 1 d . . .
H17A H 0.0739 0.0295 0.2939 0.033 Uiso 1 1 calc R . .
C18 C 0.5518(2) 0.3897(3) 0.34000(16) 0.0273(8) Uani 1 1 d . . .
H18A H 0.5525 0.4420 0.3125 0.033 Uiso 1 1 calc R . .
C19 C 0.3852(3) 0.1621(3) 0.25252(16) 0.0312(8) Uani 1 1 d . . .
C20 C 0.1229(3) -0.0654(3) 0.35845(16) 0.0278(8) Uani 1 1 d . . .
H20A H 0.0665 -0.1016 0.3485 0.033 Uiso 1 1 calc R . .
C21 C 0.1652(3) -0.2408(3) 0.45739(16) 0.0288(8) Uani 1 1 d . . .
H21A H 0.1057 -0.2645 0.4409 0.035 Uiso 1 1 calc R . .
C23 C 0.2403(3) 0.0709(3) 0.24012(16) 0.0326(9) Uani 1 1 d . . .
H23A H 0.1830 0.0881 0.2190 0.039 Uiso 1 1 calc R . .
H23B H 0.2793 0.0359 0.2131 0.039 Uiso 1 1 calc R . .
C24 C 0.7415(3) 0.0695(3) 0.70023(16) 0.0297(8) Uani 1 1 d . . .
C49 C 0.1707(3) -0.1626(3) 0.54812(18) 0.0348(9) Uani 1 1 d . . .
Cd1 Cd 0.00702(3) 0.03005(3) 0.139571(17) 0.05192(13) Uani 1 1 d . . .
Cl1 Cl 0.14881(12) 0.03853(11) 0.07848(8) 0.0739(4) Uani 1 1 d . . .
Cl2 Cl -0.15257(11) 0.03379(11) 0.09923(8) 0.0729(4) Uani 1 1 d . . .
Cl3 Cl 0.02690(11) -0.10323(10) 0.20594(6) 0.0600(3) Uani 1 1 d . . .
Cl4 Cl 0.01582(11) 0.17987(11) 0.19330(8) 0.0718(4) Uani 1 1 d . . .
N01 N 0.3231(4) 0.2198(4) 0.0414(2) 0.0814(17) Uani 1 1 d . . .
H01B H 0.3233 0.1942 0.0056 0.122 Uiso 1 1 calc R . .
H01C H 0.2637 0.2291 0.0527 0.122 Uiso 1 1 calc R . .
H01D H 0.3518 0.1824 0.0671 0.122 Uiso 1 1 calc R . .
O10 O 0.3418(4) 0.3158(4) 0.1395(2) 0.0933(16) Uani 1 1 d . . .
O9 O 0.4251(15) 0.4227(7) 0.1051(4) 0.379(11) Uani 1 1 d . . .
H9C H 0.4161 0.4504 0.1378 0.455 Uiso 1 1 d R . .
C01 C 0.3721(18) 0.3062(7) 0.0396(4) 0.297(13) Uani 1 1 d . . .
H01A H 0.4321 0.2748 0.0478 0.356 Uiso 1 1 calc R . .
C02 C 0.3751(11) 0.3507(6) 0.1008(3) 0.130(5) Uani 1 1 d . . .
C03 C 0.4127(9) 0.3503(12) -0.0111(5) 0.161(6) Uani 1 1 d . . .
H03A H 0.4572 0.3884 0.0116 0.193 Uiso 1 1 calc R . .
C05 C 0.4696(19) 0.3442(12) -0.0623(7) 0.35(2) Uani 1 1 d D . .
H05A H 0.5166 0.2973 -0.0566 0.520 Uiso 1 1 calc R . .
H05B H 0.5000 0.4024 -0.0690 0.520 Uiso 1 1 calc R . .
H05C H 0.4307 0.3289 -0.0959 0.520 Uiso 1 1 calc R . .
C04 C 0.3570(13) 0.4250(12) -0.0318(11) 0.396(17) Uani 1 1 d D . .
H04A H 0.3881 0.4541 -0.0644 0.593 Uiso 1 1 calc R . .
H04B H 0.3489 0.4689 -0.0004 0.593 Uiso 1 1 calc R . .
H04C H 0.2963 0.4026 -0.0444 0.593 Uiso 1 1 calc R . .
O1W O 0.4364(3) 0.1017(3) 0.10977(17) 0.0684(11) Uani 1 1 d . . .
H1WA H 0.4120 0.1209 0.1418 0.082 Uiso 1 1 d R . .
H1WB H 0.4819 0.0663 0.1192 0.082 Uiso 1 1 d R . .
O2W O 0.4191(5) 0.5129(4) 0.2040(3) 0.1038(18) Uani 1 1 d . . .
H2WA H 0.3834 0.5597 0.2002 0.125 Uiso 1 1 d R . .
H2WB H 0.4686 0.5297 0.2227 0.125 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.219(5) . ?
O2 C11 1.224(5) . ?
O3 C15 1.221(5) . ?
O4 C24 1.206(5) . ?
O5 C19 1.236(5) . ?
O6 C10 1.220(5) . ?
O7 C8 1.215(5) . ?
O8 C49 1.218(5) . ?
N1 C49 1.385(5) . ?
N1 C21 1.451(5) . ?
N1 C2 1.451(5) . ?
N2 C49 1.343(5) 3_656 ?
N2 C7 1.455(5) . ?
N2 C5 1.474(5) . ?
N3 C4 1.365(5) . ?
N3 C17 1.445(5) . ?
N3 C9 1.449(5) . ?
N4 C10 1.387(5) . ?
N4 C14 1.433(5) . ?
N4 C12 1.441(5) . ?
N5 C24 1.389(5) . ?
N5 C20 1.434(5) 3_656 ?
N5 C3 1.456(5) . ?
N6 C10 1.364(5) . ?
N6 C9 1.440(5) . ?
N6 C6 1.461(5) . ?
N7 C8 1.367(5) . ?
N7 C14 1.441(5) . ?
N7 C18 1.452(5) . ?
N8 C8 1.373(5) . ?
N8 C13 1.444(5) . ?
N8 C1 1.449(5) . ?
N9 C24 1.361(5) 3_656 ?
N9 C23 1.436(5) . ?
N9 C17 1.444(5) . ?
N10 C11 1.364(5) . ?
N10 C16 1.441(5) . ?
N10 C18 1.454(5) . ?
N11 C15 1.376(5) . ?
N11 C3 1.448(5) . ?
N11 C21 1.451(5) 3_656 ?
N12 C15 1.371(5) . ?
N12 C1 1.437(5) . ?
N12 C7 1.451(5) . ?
N13 C4 1.370(5) . ?
N13 C20 1.440(5) . ?
N13 C2 1.452(5) . ?
N14 C19 1.358(5) . ?
N14 C16 1.448(5) . ?
N14 C12 1.455(5) . ?
N15 C19 1.353(5) . ?
N15 C6 1.441(5) . ?
N15 C23 1.444(5) . ?
N16 C11 1.364(5) . ?
N16 C13 1.448(5) . ?
N16 C5 1.451(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C12 1.553(5) . ?
C6 H6A 0.9800 . ?
C7 C21 1.545(5) 3_656 ?
C7 H7A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9800 . ?
C13 C18 1.549(5) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.548(5) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C20 N5 1.434(5) 3_656 ?
C20 H20A 0.9800 . ?
C21 N11 1.451(5) 3_656 ?
C21 C7 1.545(5) 3_656 ?
C21 H21A 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N9 1.360(5) 3_656 ?
C49 N2 1.343(5) 3_656 ?
Cd1 Cl2 2.4289(15) . ?
Cd1 Cl1 2.4471(16) . ?
Cd1 Cl3 2.4609(14) . ?
Cd1 Cl4 2.4913(15) . ?
N01 C01 1.433(14) . ?
N01 H01B 0.8900 . ?
N01 H01C 0.8900 . ?
N01 H01D 0.8900 . ?
O10 C02 1.117(10) . ?
O9 C02 1.265(14) . ?
O9 H9C 0.8499 . ?
C01 C03 1.434(16) . ?
C01 C02 1.527(11) . ?
C01 H01A 0.9800 . ?
C03 C04 1.42(2) . ?
C03 C05 1.42(2) . ?
C03 H03A 0.9800 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?

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
C49 N1 C21 111.4(3) . . ?
C49 N1 C2 120.5(3) . . ?
C21 N1 C2 121.4(3) . . ?
C49 N2 C7 113.0(3) 3_656 . ?
C49 N2 C5 122.1(3) 3_656 . ?
C7 N2 C5 120.9(3) . . ?
C4 N3 C17 112.6(3) . . ?
C4 N3 C9 123.0(3) . . ?
C17 N3 C9 123.0(3) . . ?
C10 N4 C14 123.3(3) . . ?
C10 N4 C12 112.2(3) . . ?
C14 N4 C12 123.7(3) . . ?
C24 N5 C20 112.0(3) . 3_656 ?
C24 N5 C3 120.1(3) . . ?
C20 N5 C3 122.6(3) 3_656 . ?
C10 N6 C9 123.0(3) . . ?
C10 N6 C6 112.1(3) . . ?
C9 N6 C6 123.7(3) . . ?
C8 N7 C14 122.9(3) . . ?
C8 N7 C18 112.4(3) . . ?
C14 N7 C18 123.5(3) . . ?
C8 N8 C13 112.4(3) . . ?
C8 N8 C1 120.9(3) . . ?
C13 N8 C1 123.2(3) . . ?
C24 N9 C23 122.7(3) 3_656 . ?
C24 N9 C17 113.0(3) 3_656 . ?
C23 N9 C17 122.3(3) . . ?
C11 N10 C16 122.2(3) . . ?
C11 N10 C18 111.6(3) . . ?
C16 N10 C18 121.1(3) . . ?
C15 N11 C3 121.4(3) . . ?
C15 N11 C21 111.1(3) . 3_656 ?
C3 N11 C21 121.4(3) . 3_656 ?
C15 N12 C1 122.3(3) . . ?
C15 N12 C7 111.8(3) . . ?
C1 N12 C7 121.0(3) . . ?
C4 N13 C20 112.7(3) . . ?
C4 N13 C2 120.7(3) . . ?
C20 N13 C2 122.5(3) . . ?
C19 N14 C16 121.9(3) . . ?
C19 N14 C12 112.0(3) . . ?
C16 N14 C12 124.1(3) . . ?
C19 N15 C6 112.5(3) . . ?
C19 N15 C23 122.7(3) . . ?
C6 N15 C23 124.6(3) . . ?
C11 N16 C13 112.7(3) . . ?
C11 N16 C5 122.9(3) . . ?
C13 N16 C5 123.2(3) . . ?
N12 C1 N8 112.7(3) . . ?
N12 C1 H1A 109.0 . . ?
N8 C1 H1A 109.0 . . ?
N12 C1 H1B 109.0 . . ?
N8 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 N13 112.6(3) . . ?
N1 C2 H2A 109.1 . . ?
N13 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N13 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N11 C3 N5 112.9(3) . . ?
N11 C3 H3A 109.0 . . ?
N5 C3 H3A 109.0 . . ?
N11 C3 H3B 109.0 . . ?
N5 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 N3 126.4(4) . . ?
O1 C4 N13 125.7(4) . . ?
N3 C4 N13 107.9(3) . . ?
N16 C5 N2 113.0(3) . . ?
N16 C5 H5A 109.0 . . ?
N2 C5 H5A 109.0 . . ?
N16 C5 H5B 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N15 C6 N6 114.6(3) . . ?
N15 C6 C12 103.3(3) . . ?
N6 C6 C12 103.4(3) . . ?
N15 C6 H6A 111.6 . . ?
N6 C6 H6A 111.6 . . ?
C12 C6 H6A 111.6 . . ?
N12 C7 N2 114.2(3) . . ?
N12 C7 C21 103.3(3) . 3_656 ?
N2 C7 C21 103.0(3) . 3_656 ?
N12 C7 H7A 111.9 . . ?
N2 C7 H7A 111.9 . . ?
C21 C7 H7A 111.9 3_656 . ?
O7 C8 N7 125.7(4) . . ?
O7 C8 N8 126.1(4) . . ?
N7 C8 N8 108.2(3) . . ?
N6 C9 N3 113.8(3) . . ?
N6 C9 H9A 108.8 . . ?
N3 C9 H9A 108.8 . . ?
N6 C9 H9B 108.8 . . ?
N3 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O6 C10 N6 125.7(4) . . ?
O6 C10 N4 125.7(4) . . ?
N6 C10 N4 108.6(3) . . ?
O2 C11 N16 125.5(4) . . ?
O2 C11 N10 125.9(4) . . ?
N16 C11 N10 108.6(3) . . ?
N4 C12 N14 114.0(3) . . ?
N4 C12 C6 103.7(3) . . ?
N14 C12 C6 102.8(3) . . ?
N4 C12 H12A 111.9 . . ?
N14 C12 H12A 111.9 . . ?
C6 C12 H12A 111.9 . . ?
N8 C13 N16 115.1(3) . . ?
N8 C13 C18 103.5(3) . . ?
N16 C13 C18 102.8(3) . . ?
N8 C13 H13A 111.6 . . ?
N16 C13 H13A 111.6 . . ?
C18 C13 H13A 111.6 . . ?
N4 C14 N7 114.2(3) . . ?
N4 C14 H14A 108.7 . . ?
N7 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
N7 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O3 C15 N12 126.2(4) . . ?
O3 C15 N11 125.0(4) . . ?
N12 C15 N11 108.8(3) . . ?
N10 C16 N14 112.9(3) . . ?
N10 C16 H16A 109.0 . . ?
N14 C16 H16A 109.0 . . ?
N10 C16 H16B 109.0 . . ?
N14 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N9 C17 N3 114.7(3) . . ?
N9 C17 C20 103.1(3) . . ?
N3 C17 C20 103.2(3) . . ?
N9 C17 H17A 111.7 . . ?
N3 C17 H17A 111.7 . . ?
C20 C17 H17A 111.7 . . ?
N7 C18 N10 113.7(3) . . ?
N7 C18 C13 103.2(3) . . ?
N10 C18 C13 103.6(3) . . ?
N7 C18 H18A 111.9 . . ?
N10 C18 H18A 111.9 . . ?
C13 C18 H18A 111.9 . . ?
O5 C19 N15 124.9(4) . . ?
O5 C19 N14 125.9(4) . . ?
N15 C19 N14 109.2(3) . . ?
N5 C20 N13 114.8(3) 3_656 . ?
N5 C20 C17 103.9(3) 3_656 . ?
N13 C20 C17 103.3(3) . . ?
N5 C20 H20A 111.4 3_656 . ?
N13 C20 H20A 111.4 . . ?
C17 C20 H20A 111.4 . . ?
N1 C21 N11 113.9(3) . 3_656 ?
N1 C21 C7 103.7(3) . 3_656 ?
N11 C21 C7 104.2(3) 3_656 3_656 ?
N1 C21 H21A 111.5 . . ?
N11 C21 H21A 111.5 3_656 . ?
C7 C21 H21A 111.5 3_656 . ?
N9 C23 N15 114.0(3) . . ?
N9 C23 H23A 108.8 . . ?
N15 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
N15 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O4 C24 N9 126.1(4) . 3_656 ?
O4 C24 N5 126.2(4) . . ?
N9 C24 N5 107.7(3) 3_656 . ?
O8 C49 N2 126.2(4) . 3_656 ?
O8 C49 N1 125.3(4) . . ?
N2 C49 N1 108.5(3) 3_656 . ?
Cl2 Cd1 Cl1 123.47(7) . . ?
Cl2 Cd1 Cl3 110.33(5) . . ?
Cl1 Cd1 Cl3 107.02(5) . . ?
Cl2 Cd1 Cl4 101.88(5) . . ?
Cl1 Cd1 Cl4 101.11(6) . . ?
Cl3 Cd1 Cl4 112.54(5) . . ?
C01 N01 H01B 109.5 . . ?
C01 N01 H01C 109.5 . . ?
H01B N01 H01C 109.5 . . ?
C01 N01 H01D 109.5 . . ?
H01B N01 H01D 109.5 . . ?
H01C N01 H01D 109.5 . . ?
C02 O9 H9C 111.6 . . ?
C03 C01 N01 127.6(9) . . ?
C03 C01 C02 121.7(11) . . ?
N01 C01 C02 110.7(8) . . ?
C03 C01 H01A 90.4 . . ?
N01 C01 H01A 90.4 . . ?
C02 C01 H01A 90.4 . . ?
O10 C02 O9 123.6(8) . . ?
O10 C02 C01 120.6(9) . . ?
O9 C02 C01 115.4(10) . . ?
C04 C03 C05 95.5(13) . . ?
C04 C03 C01 112.2(16) . . ?
C05 C03 C01 149.0(16) . . ?
C04 C03 H03A 95.4 . . ?
C05 C03 H03A 95.4 . . ?
C01 C03 H03A 95.4 . . ?
C03 C05 H05A 109.5 . . ?
C03 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C03 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C03 C04 H04A 109.5 . . ?
C03 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
C03 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
H1WA O1W H1WB 107.3 . . ?
H2WA O2W H2WB 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.124

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.136 0.404 1.142 123 51 ' '
2 0.136 0.096 0.642 123 51 ' '
3 -0.136 0.904 0.358 123 54 ' '
4 -0.136 0.596 -0.142 123 52 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2122315'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu' 'Anhui University of Technology'
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H105 Cd2 Cl8 N34 O34'
_chemical_formula_weight         2355.20

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.075(5)
_cell_length_b                   14.636(4)
_cell_length_c                   22.677(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.564(12)
_cell_angle_gamma                90.00
_cell_volume                     4671(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2413
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            167900
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.31
_reflns_number_total             11610
_reflns_number_gt                8087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1360P)²+8.3728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11610
_refine_ls_number_parameters     577
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2364
_refine_ls_wR_factor_gt          0.2175
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1536(2) 0.39235(19) 0.08649(12) 0.0527(8) Uani 1 1 d . . .
O2 O 0.1151(2) 0.60558(18) -0.03193(12) 0.0449(7) Uani 1 1 d . . .
O3 O 0.3253(2) 0.30712(18) 0.20294(12) 0.0432(6) Uani 1 1 d . . .
O4 O 0.3804(2) 0.1868(2) -0.10273(12) 0.0474(7) Uani 1 1 d . . .
O5 O 0.55045(18) 0.09900(18) 0.01857(11) 0.0389(6) Uani 1 1 d . . .
O6 O 0.76747(19) 0.18982(18) 0.07472(11) 0.0407(6) Uani 1 1 d . . .
O7 O 0.32819(19) 0.40082(18) -0.22443(12) 0.0433(6) Uani 1 1 d . . .
O8 O 0.55964(18) 0.39928(17) 0.26186(11) 0.0386(6) Uani 1 1 d . . .
N1 N 0.1502(2) 0.34461(19) -0.01109(13) 0.0346(7) Uani 1 1 d . . .
N2 N 0.3091(2) 0.1905(2) 0.13522(13) 0.0329(6) Uani 1 1 d . . .
N3 N 0.2049(2) 0.2506(2) 0.05815(12) 0.0326(6) Uani 1 1 d . . .
N4 N 0.58896(19) 0.25277(19) 0.22910(12) 0.0298(6) Uani 1 1 d . . .
N5 N 0.8706(2) 0.40649(18) 0.13312(13) 0.0319(6) Uani 1 1 d . . .
N6 N 0.7098(2) 0.34819(19) 0.24028(13) 0.0316(6) Uani 1 1 d . . .
N7 N 0.20842(19) 0.38504(18) -0.15540(12) 0.0290(6) Uani 1 1 d . . .
N8 N 0.78544(19) 0.48850(19) 0.20978(12) 0.0307(6) Uani 1 1 d . . .
N9 N 0.52858(19) 0.10598(19) 0.11857(12) 0.0302(6) Uani 1 1 d . . .
N10 N 0.7935(2) 0.2660(2) 0.16292(13) 0.0327(6) Uani 1 1 d . . .
N11 N 0.44036(19) 0.19654(18) 0.18954(11) 0.0285(6) Uani 1 1 d . . .
N12 N 0.67737(19) 0.16313(19) 0.15771(12) 0.0302(6) Uani 1 1 d . . .
N13 N 0.2969(2) 0.17092(19) -0.01620(12) 0.0318(6) Uani 1 1 d . . .
N14 N 0.2392(2) 0.26318(19) -0.08574(13) 0.0312(6) Uani 1 1 d . . .
N15 N 0.1211(2) 0.46716(18) -0.07993(12) 0.0316(6) Uani 1 1 d . . .
N16 N 0.40164(19) 0.11216(19) 0.05985(11) 0.0291(6) Uani 1 1 d . . .
C1 C 0.2188(3) 0.2874(2) -0.14657(14) 0.0333(8) Uani 1 1 d . . .
H1A H 0.2697 0.2651 -0.1712 0.040 Uiso 1 1 calc R . .
H1B H 0.1606 0.2572 -0.1590 0.040 Uiso 1 1 calc R . .
C2 C 0.2036(2) 0.1936(2) 0.00543(15) 0.0299(7) Uani 1 1 d . . .
H2A H 0.1634 0.1394 0.0101 0.036 Uiso 1 1 calc R . .
C3 C 0.6238(2) 0.0852(2) 0.13606(16) 0.0310(7) Uani 1 1 d . . .
H3A H 0.6567 0.0593 0.1026 0.037 Uiso 1 1 calc R . .
H3B H 0.6223 0.0390 0.1667 0.037 Uiso 1 1 calc R . .
C4 C 0.0838(3) 0.4122(2) -0.03155(16) 0.0374(8) Uani 1 1 d . . .
H4A H 0.0676 0.4522 0.0010 0.045 Uiso 1 1 calc R . .
H4B H 0.0260 0.3820 -0.0447 0.045 Uiso 1 1 calc R . .
C5 C 0.8727(2) 0.4775(2) 0.17745(15) 0.0280(7) Uani 1 1 d . . .
H5A H 0.9278 0.4715 0.2039 0.034 Uiso 1 1 calc R . .
C6 C 0.3482(2) 0.0918(2) 0.00619(15) 0.0324(7) Uani 1 1 d . . .
H6A H 0.3917 0.0704 -0.0237 0.039 Uiso 1 1 calc R . .
H6B H 0.3034 0.0431 0.0141 0.039 Uiso 1 1 calc R . .
C7 C 0.1644(2) 0.2599(2) -0.04259(15) 0.0294(7) Uani 1 1 d . . .
H7A H 0.1048 0.2372 -0.0599 0.035 Uiso 1 1 calc R . .
C8 C 0.3604(2) 0.1085(2) 0.11801(14) 0.0288(7) Uani 1 1 d . . .
H8A H 0.3222 0.0533 0.1235 0.035 Uiso 1 1 calc R . .
C9 C 0.8818(2) 0.3101(2) 0.14712(17) 0.0338(8) Uani 1 1 d . . .
H9A H 0.9083 0.2790 0.1133 0.041 Uiso 1 1 calc R . .
H9B H 0.9266 0.3039 0.1796 0.041 Uiso 1 1 calc R . .
C10 C 0.7556(2) 0.2638(2) 0.22226(14) 0.0291(7) Uani 1 1 d . . .
H10A H 0.8033 0.2436 0.2512 0.035 Uiso 1 1 calc R . .
C11 C 0.1685(3) 0.3334(3) 0.04857(16) 0.0359(8) Uani 1 1 d . . .
C12 C 0.6717(2) 0.1960(2) 0.21743(14) 0.0292(7) Uani 1 1 d . . .
H12A H 0.6778 0.1462 0.2461 0.035 Uiso 1 1 calc R . .
C13 C 0.4485(2) 0.1098(2) 0.15921(14) 0.0274(7) Uani 1 1 d . . .
H13A H 0.4487 0.0582 0.1867 0.033 Uiso 1 1 calc R . .
C14 C 0.3559(2) 0.2389(2) 0.17807(15) 0.0318(7) Uani 1 1 d . . .
C15 C 0.7481(2) 0.2054(2) 0.12647(14) 0.0298(7) Uani 1 1 d . . .
C16 C 0.4964(2) 0.2166(2) 0.24211(14) 0.0325(7) Uani 1 1 d . . .
H16A H 0.4623 0.2604 0.2660 0.039 Uiso 1 1 calc R . .
H16B H 0.5038 0.1611 0.2651 0.039 Uiso 1 1 calc R . .
C17 C 0.6140(2) 0.3388(2) 0.24486(13) 0.0295(7) Uani 1 1 d . . .
C18 C 0.7597(3) 0.4305(2) 0.25718(14) 0.0311(7) Uani 1 1 d . . .
H18A H 0.7201 0.4649 0.2840 0.037 Uiso 1 1 calc R . .
H18B H 0.8170 0.4134 0.2786 0.037 Uiso 1 1 calc R . .
C19 C 0.3125(2) 0.2049(2) -0.07117(15) 0.0311(7) Uani 1 1 d . . .
C20 C 0.1225(2) 0.4331(2) -0.13988(14) 0.0278(7) Uani 1 1 d . . .
H20A H 0.0656 0.3972 -0.1493 0.033 Uiso 1 1 calc R . .
C21 C 0.4985(2) 0.1053(2) 0.06100(15) 0.0299(7) Uani 1 1 d . . .
C22 C 0.2587(2) 0.4295(2) -0.19875(15) 0.0303(7) Uani 1 1 d . . .
C23 C 0.2120(2) 0.2098(3) 0.11702(15) 0.0348(8) Uani 1 1 d . . .
H23A H 0.1837 0.2510 0.1453 0.042 Uiso 1 1 calc R . .
H23B H 0.1759 0.1534 0.1174 0.042 Uiso 1 1 calc R . .
C24 C 0.1219(2) 0.5608(2) -0.07721(15) 0.0314(7) Uani 1 1 d . . .
O02 O 0.3322(3) 0.6988(3) 0.14728(14) 0.0741(11) Uani 1 1 d . . .
O01 O 0.4026(7) 0.5834(4) 0.1096(2) 0.225(4) Uani 1 1 d . . .
H01F H 0.4004 0.5613 0.1442 0.271 Uiso 1 1 d R . .
N01 N 0.3165(3) 0.7898(3) 0.04619(15) 0.0523(9) Uani 1 1 d . . .
H01A H 0.3161 0.8136 0.0101 0.078 Uiso 1 1 calc R . .
H01B H 0.3462 0.8278 0.0709 0.078 Uiso 1 1 calc R . .
H01C H 0.2571 0.7813 0.0580 0.078 Uiso 1 1 calc R . .
C06 C 0.3626(5) 0.6606(4) 0.1073(2) 0.0733(16) Uani 1 1 d . . .
C05 C 0.3659(7) 0.7028(4) 0.0455(2) 0.107(3) Uani 1 1 d D . .
H05A H 0.4317 0.7245 0.0455 0.128 Uiso 1 1 calc R . .
C04 C 0.5378(6) 0.6405(5) -0.0559(4) 0.122(3) Uani 1 1 d . . .
H04A H 0.5685 0.6791 -0.0274 0.183 Uiso 1 1 calc R . .
H04B H 0.5416 0.6682 -0.0942 0.183 Uiso 1 1 calc R . .
H04C H 0.5689 0.5821 -0.0566 0.183 Uiso 1 1 calc R . .
C03 C 0.4422(6) 0.6288(9) -0.0408(4) 0.210(5) Uani 1 1 d D . .
H03A H 0.4237 0.6815 -0.0650 0.252 Uiso 1 1 calc RD . .
C02 C 0.3883(6) 0.5658(8) -0.0805(5) 0.150(4) Uani 1 1 d . . .
H02A H 0.3248 0.5585 -0.0660 0.225 Uiso 1 1 calc R . .
H02B H 0.4194 0.5075 -0.0813 0.225 Uiso 1 1 calc R . .
H02C H 0.3858 0.5909 -0.1196 0.225 Uiso 1 1 calc R . .
C01 C 0.3681(9) 0.6481(8) 0.0004(4) 0.308(7) Uani 1 1 d D . .
H01D H 0.3145 0.6669 -0.0240 0.370 Uiso 1 1 calc RD . .
H01E H 0.3510 0.5889 0.0162 0.370 Uiso 1 1 calc R . .
Cd1 Cd 0.00604(2) 0.97003(2) 0.140429(16) 0.05183(10) Uani 1 1 d . . .
Cl1 Cl -0.15382(10) 0.96507(9) 0.09949(8) 0.0797(4) Uani 1 1 d . . .
Cl2 Cl 0.14810(10) 0.96249(9) 0.07897(7) 0.0719(4) Uani 1 1 d . . .
Cl3 Cl 0.01640(9) 0.82048(9) 0.19339(7) 0.0720(4) Uani 1 1 d . . .
Cl4 Cl 0.02435(10) 1.10266(8) 0.20664(5) 0.0628(3) Uani 1 1 d . . .
O1W O 0.4407(3) 0.9012(2) 0.11349(14) 0.0609(9) Uani 1 1 d . . .
O2W O 0.4132(3) 0.4910(3) 0.2074(2) 0.0824(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.237(4) . ?
O2 C24 1.223(4) . ?
O3 C14 1.226(4) . ?
O4 C19 1.228(4) . ?
O5 C21 1.218(4) . ?
O6 C15 1.229(4) . ?
O7 C22 1.218(4) . ?
O8 C17 1.234(4) . ?
N1 C11 1.384(5) . ?
N1 C4 1.435(4) . ?
N1 C7 1.446(4) . ?
N2 C14 1.366(5) . ?
N2 C23 1.451(4) . ?
N2 C8 1.456(4) . ?
N3 C11 1.333(5) . ?
N3 C2 1.458(4) . ?
N3 C23 1.465(4) . ?
N4 C17 1.354(4) . ?
N4 C16 1.440(4) . ?
N4 C12 1.456(4) . ?
N5 C24 1.360(4) 3_665 ?
N5 C5 1.446(4) . ?
N5 C9 1.454(4) . ?
N6 C17 1.361(4) . ?
N6 C18 1.445(4) . ?
N6 C10 1.453(4) . ?
N7 C22 1.380(4) . ?
N7 C20 1.445(4) . ?
N7 C1 1.450(4) . ?
N8 C22 1.373(4) 3_665 ?
N8 C18 1.419(4) . ?
N8 C5 1.445(4) . ?
N9 C21 1.368(4) . ?
N9 C3 1.427(4) . ?
N9 C13 1.464(4) . ?
N10 C15 1.367(4) . ?
N10 C9 1.448(4) . ?
N10 C10 1.453(4) . ?
N11 C14 1.364(4) . ?
N11 C13 1.449(4) . ?
N11 C16 1.453(4) . ?
N12 C15 1.374(4) . ?
N12 C12 1.440(4) . ?
N12 C3 1.451(4) . ?
N13 C19 1.362(4) . ?
N13 C2 1.445(4) . ?
N13 C6 1.453(4) . ?
N14 C19 1.376(4) . ?
N14 C7 1.446(4) . ?
N14 C1 1.450(4) . ?
N15 C24 1.372(4) . ?
N15 C20 1.448(4) . ?
N15 C4 1.462(5) . ?
N16 C21 1.367(4) . ?
N16 C8 1.447(4) . ?
N16 C6 1.455(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.555(5) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C20 1.563(4) 3_665 ?
C5 H5A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9800 . ?
C8 C13 1.545(5) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.546(5) . ?
C10 H10A 0.9800 . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C5 1.563(4) 3_665 ?
C20 H20A 0.9800 . ?
C22 N8 1.373(4) 3_665 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.360(4) 3_665 ?
O02 C06 1.151(6) . ?
O01 C06 1.263(7) . ?
O01 H01F 0.8499 . ?
N01 C05 1.450(7) . ?
N01 H01A 0.8900 . ?
N01 H01B 0.8900 . ?
N01 H01C 0.8900 . ?
C06 C05 1.533(7) . ?
C05 C01 1.301(10) . ?
C05 H05A 0.9800 . ?
C04 C03 1.402(11) . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
C03 C01 1.435(9) . ?
C03 C02 1.490(13) . ?
C03 H03A 0.9800 . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C01 H01D 0.9700 . ?
C01 H01E 0.9700 . ?
Cd1 Cl1 2.4268(16) . ?
Cd1 Cl2 2.4509(16) . ?
Cd1 Cl4 2.4660(13) . ?
Cd1 Cl3 2.5002(14) . ?

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
C11 N1 C4 120.8(3) . . ?
C11 N1 C7 110.8(3) . . ?
C4 N1 C7 121.6(3) . . ?
C14 N2 C23 123.2(3) . . ?
C14 N2 C8 112.4(3) . . ?
C23 N2 C8 123.5(3) . . ?
C11 N3 C2 112.6(3) . . ?
C11 N3 C23 122.8(3) . . ?
C2 N3 C23 120.9(3) . . ?
C17 N4 C16 121.4(3) . . ?
C17 N4 C12 111.8(3) . . ?
C16 N4 C12 123.7(3) . . ?
C24 N5 C5 113.2(3) 3_665 . ?
C24 N5 C9 122.4(3) 3_665 . ?
C5 N5 C9 123.0(3) . . ?
C17 N6 C18 123.0(3) . . ?
C17 N6 C10 112.2(3) . . ?
C18 N6 C10 124.5(3) . . ?
C22 N7 C20 112.3(3) . . ?
C22 N7 C1 120.8(3) . . ?
C20 N7 C1 122.0(3) . . ?
C22 N8 C18 122.9(3) 3_665 . ?
C22 N8 C5 112.9(3) 3_665 . ?
C18 N8 C5 122.8(3) . . ?
C21 N9 C3 123.0(3) . . ?
C21 N9 C13 111.6(3) . . ?
C3 N9 C13 124.1(3) . . ?
C15 N10 C9 122.5(3) . . ?
C15 N10 C10 111.8(3) . . ?
C9 N10 C10 124.2(3) . . ?
C14 N11 C13 112.4(3) . . ?
C14 N11 C16 122.0(3) . . ?
C13 N11 C16 121.5(3) . . ?
C15 N12 C12 112.4(3) . . ?
C15 N12 C3 123.8(3) . . ?
C12 N12 C3 123.2(3) . . ?
C19 N13 C2 112.4(3) . . ?
C19 N13 C6 121.8(3) . . ?
C2 N13 C6 121.0(3) . . ?
C19 N14 C7 111.5(3) . . ?
C19 N14 C1 121.4(3) . . ?
C7 N14 C1 120.9(3) . . ?
C24 N15 C20 112.7(3) . . ?
C24 N15 C4 121.2(3) . . ?
C20 N15 C4 121.5(3) . . ?
C21 N16 C8 112.9(3) . . ?
C21 N16 C6 120.5(3) . . ?
C8 N16 C6 123.1(3) . . ?
N7 C1 N14 113.0(3) . . ?
N7 C1 H1A 109.0 . . ?
N14 C1 H1A 109.0 . . ?
N7 C1 H1B 109.0 . . ?
N14 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N13 C2 N3 113.9(3) . . ?
N13 C2 C7 102.9(3) . . ?
N3 C2 C7 102.6(3) . . ?
N13 C2 H2A 112.2 . . ?
N3 C2 H2A 112.2 . . ?
C7 C2 H2A 112.2 . . ?
N9 C3 N12 114.2(3) . . ?
N9 C3 H3A 108.7 . . ?
N12 C3 H3A 108.7 . . ?
N9 C3 H3B 108.7 . . ?
N12 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 N15 112.6(3) . . ?
N1 C4 H4A 109.1 . . ?
N15 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N15 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N8 C5 N5 114.9(3) . . ?
N8 C5 C20 103.0(2) . 3_665 ?
N5 C5 C20 102.9(3) . 3_665 ?
N8 C5 H5A 111.8 . . ?
N5 C5 H5A 111.8 . . ?
C20 C5 H5A 111.8 3_665 . ?
N13 C6 N16 112.4(3) . . ?
N13 C6 H6A 109.1 . . ?
N16 C6 H6A 109.1 . . ?
N13 C6 H6B 109.1 . . ?
N16 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N14 C7 N1 114.3(3) . . ?
N14 C7 C2 103.8(3) . . ?
N1 C7 C2 103.8(3) . . ?
N14 C7 H7A 111.5 . . ?
N1 C7 H7A 111.5 . . ?
C2 C7 H7A 111.5 . . ?
N16 C8 N2 114.7(3) . . ?
N16 C8 C13 103.0(3) . . ?
N2 C8 C13 103.0(3) . . ?
N16 C8 H8A 111.8 . . ?
N2 C8 H8A 111.8 . . ?
C13 C8 H8A 111.8 . . ?
N10 C9 N5 113.3(3) . . ?
N10 C9 H9A 108.9 . . ?
N5 C9 H9A 108.9 . . ?
N10 C9 H9B 108.9 . . ?
N5 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N10 C10 N6 114.2(3) . . ?
N10 C10 C12 103.6(3) . . ?
N6 C10 C12 103.0(3) . . ?
N10 C10 H10A 111.8 . . ?
N6 C10 H10A 111.8 . . ?
C12 C10 H10A 111.8 . . ?
O1 C11 N3 126.0(3) . . ?
O1 C11 N1 124.5(3) . . ?
N3 C11 N1 109.5(3) . . ?
N12 C12 N4 114.4(3) . . ?
N12 C12 C10 103.4(3) . . ?
N4 C12 C10 103.5(3) . . ?
N12 C12 H12A 111.6 . . ?
N4 C12 H12A 111.6 . . ?
C10 C12 H12A 111.6 . . ?
N11 C13 N9 113.4(3) . . ?
N11 C13 C8 103.4(2) . . ?
N9 C13 C8 103.7(3) . . ?
N11 C13 H13A 111.9 . . ?
N9 C13 H13A 111.9 . . ?
C8 C13 H13A 111.9 . . ?
O3 C14 N11 126.2(3) . . ?
O3 C14 N2 125.5(3) . . ?
N11 C14 N2 108.2(3) . . ?
O6 C15 N10 126.2(3) . . ?
O6 C15 N12 125.3(3) . . ?
N10 C15 N12 108.5(3) . . ?
N4 C16 N11 113.0(3) . . ?
N4 C16 H16A 109.0 . . ?
N11 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
N11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O8 C17 N4 126.1(3) . . ?
O8 C17 N6 124.7(3) . . ?
N4 C17 N6 109.2(3) . . ?
N8 C18 N6 115.1(3) . . ?
N8 C18 H18A 108.5 . . ?
N6 C18 H18A 108.5 . . ?
N8 C18 H18B 108.5 . . ?
N6 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O4 C19 N13 126.0(3) . . ?
O4 C19 N14 125.4(3) . . ?
N13 C19 N14 108.6(3) . . ?
N7 C20 N15 114.5(3) . . ?
N7 C20 C5 103.5(2) . 3_665 ?
N15 C20 C5 103.0(2) . 3_665 ?
N7 C20 H20A 111.7 . . ?
N15 C20 H20A 111.7 . . ?
C5 C20 H20A 111.7 3_665 . ?
O5 C21 N16 126.7(3) . . ?
O5 C21 N9 124.9(3) . . ?
N16 C21 N9 108.5(3) . . ?
O7 C22 N8 125.3(3) . 3_665 ?
O7 C22 N7 126.8(3) . . ?
N8 C22 N7 107.9(3) 3_665 . ?
N2 C23 N3 113.2(3) . . ?
N2 C23 H23A 108.9 . . ?
N3 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
N3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
O2 C24 N5 127.0(3) . 3_665 ?
O2 C24 N15 124.9(3) . . ?
N5 C24 N15 108.1(3) 3_665 . ?
C06 O01 H01F 110.9 . . ?
C05 N01 H01A 109.5 . . ?
C05 N01 H01B 109.5 . . ?
H01A N01 H01B 109.5 . . ?
C05 N01 H01C 109.5 . . ?
H01A N01 H01C 109.5 . . ?
H01B N01 H01C 109.5 . . ?
O02 C06 O01 124.9(5) . . ?
O02 C06 C05 122.6(5) . . ?
O01 C06 C05 112.4(5) . . ?
C01 C05 N01 124.3(7) . . ?
C01 C05 C06 118.2(7) . . ?
N01 C05 C06 109.0(4) . . ?
C01 C05 H05A 99.7 . . ?
N01 C05 H05A 99.7 . . ?
C06 C05 H05A 99.7 . . ?
C03 C04 H04A 109.5 . . ?
C03 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
C03 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C04 C03 C01 147.2(10) . . ?
C04 C03 C02 114.4(7) . . ?
C01 C03 C02 98.3(8) . . ?
C04 C03 H03A 91.1 . . ?
C01 C03 H03A 91.1 . . ?
C02 C03 H03A 91.1 . . ?
C03 C02 H02A 109.5 . . ?
C03 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C03 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C05 C01 C03 131.1(12) . . ?
C05 C01 H01D 104.5 . . ?
C03 C01 H01D 104.5 . . ?
C05 C01 H01E 104.5 . . ?
C03 C01 H01E 104.5 . . ?
H01D C01 H01E 105.6 . . ?
Cl1 Cd1 Cl2 122.66(6) . . ?
Cl1 Cd1 Cl4 110.33(5) . . ?
Cl2 Cd1 Cl4 107.50(5) . . ?
Cl1 Cd1 Cl3 101.95(5) . . ?
Cl2 Cd1 Cl3 100.93(5) . . ?
Cl4 Cd1 Cl3 113.05(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.106

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.138 0.407 -0.144 125 55 ' '
2 -0.138 0.093 0.356 125 56 ' '
3 0.137 0.907 0.644 125 54 ' '
4 0.137 0.593 1.144 125 54 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_p_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2122316'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu' 'Anhui University of Technology'
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H81 Cd Cl4 N33 O28 S'
_chemical_formula_weight         1914.77

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'
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.535(6)
_cell_length_b                   17.696(7)
_cell_length_c                   18.620(7)
_cell_angle_alpha                69.886(11)
_cell_angle_beta                 78.459(12)
_cell_angle_gamma                66.732(11)
_cell_volume                     4970(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9524
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            70104
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17211
_reflns_number_gt                8006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17211
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1141
_refine_ls_wR_factor_ref         0.3415
_refine_ls_wR_factor_gt          0.2978
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66062(4) 0.61563(4) 0.53766(4) 0.0763(3) Uani 1 1 d . . .
Cl2 Cl 0.59954(14) 0.75200(18) 0.5717(2) 0.1140(11) Uani 1 1 d . . .
Cl1 Cl 0.80659(14) 0.58681(16) 0.49395(15) 0.0841(7) Uani 1 1 d . . .
Cl4 Cl 0.57784(19) 0.6290(2) 0.43694(18) 0.1092(10) Uani 1 1 d . . .
Cl3 Cl 0.6255(2) 0.5098(2) 0.65097(18) 0.1152(10) Uani 1 1 d . . .
O12 O 0.3153(4) 1.0016(4) 0.3233(3) 0.0758(16) Uani 1 1 d . . .
O11 O 0.3278(4) 0.7742(4) 0.3807(3) 0.0773(16) Uani 1 1 d . . .
O10 O 0.1217(3) 1.2150(3) 0.2875(3) 0.0657(14) Uani 1 1 d . . .
N24 N 0.2167(3) 0.6037(4) 0.6513(3) 0.0521(14) Uani 1 1 d . . .
N32 N 0.1929(4) 1.2132(4) 0.3795(3) 0.0509(14) Uani 1 1 d . . .
N31 N 0.3549(4) 0.7771(4) 0.6130(3) 0.0548(15) Uani 1 1 d . . .
N11 N 0.0677(4) 0.6366(4) 1.2701(4) 0.0643(17) Uani 1 1 d . . .
N30 N 0.2350(4) 0.6118(4) 0.5162(4) 0.0637(17) Uani 1 1 d . . .
N10 N 0.2034(4) 0.5389(4) 1.2372(4) 0.0652(17) Uani 1 1 d . . .
O3 O -0.0077(4) 0.5485(4) 1.3321(3) 0.0724(15) Uani 1 1 d . . .
N29 N 0.3720(4) 0.9336(4) 0.4399(3) 0.0551(15) Uani 1 1 d . . .
O9 O 0.1685(4) 0.6817(4) 0.4035(3) 0.0706(15) Uani 1 1 d . . .
O8 O 0.1223(3) 0.6628(4) 0.7424(3) 0.0698(15) Uani 1 1 d . . .
N28 N 0.3367(4) 0.6773(4) 0.5025(3) 0.0547(15) Uani 1 1 d . . .
N27 N 0.3260(4) 0.6589(4) 0.6405(3) 0.0578(15) Uani 1 1 d . . .
O7 O 0.0687(4) 1.2228(4) 0.6161(3) 0.0742(15) Uani 1 1 d . . .
N26 N 0.0634(4) 1.3102(4) 0.3620(3) 0.0542(14) Uani 1 1 d . . .
N9 N -0.1966(5) 0.7056(4) 1.2148(4) 0.0708(19) Uani 1 1 d . . .
C40 C 0.1714(5) 0.6419(5) 0.4737(5) 0.059(2) Uani 1 1 d . . .
N25 N 0.2785(4) 1.0700(4) 0.5438(4) 0.0616(16) Uani 1 1 d . . .
C39 C 0.0009(4) 0.6258(6) 0.6890(4) 0.063(2) Uani 1 1 d . . .
H39A H -0.0029 0.5694 0.7008 0.076 Uiso 1 1 calc R . .
H39B H -0.0076 0.6397 0.7367 0.076 Uiso 1 1 calc R . .
N23 N 0.1705(4) 1.2133(4) 0.5145(3) 0.0592(16) Uani 1 1 d . . .
N22 N 0.3372(4) 0.9294(4) 0.5745(3) 0.0567(15) Uani 1 1 d . . .
C38 C 0.0909(4) 1.3319(5) 0.4189(4) 0.0462(15) Uani 1 1 d . . .
H38A H 0.0928 1.3901 0.3997 0.055 Uiso 1 1 calc R . .
N21 N 0.0849(4) 0.6239(4) 0.6516(3) 0.0577(16) Uani 1 1 d . . .
N20 N 0.0449(4) 1.3177(4) 0.4924(3) 0.0594(16) Uani 1 1 d . . .
C37 C 0.4192(5) 0.8478(5) 0.4295(5) 0.0582(19) Uani 1 1 d . . .
H37A H 0.4202 0.8514 0.3762 0.070 Uiso 1 1 calc R . .
H37B H 0.4762 0.8296 0.4418 0.070 Uiso 1 1 calc R . .
C28 C 0.0341(5) 0.6221(6) 0.4879(5) 0.069(2) Uani 1 1 d . . .
H28A H 0.0315 0.5648 0.5063 0.083 Uiso 1 1 calc R . .
H28B H 0.0438 0.6369 0.4325 0.083 Uiso 1 1 calc R . .
N18 N 0.3833(4) 0.7839(4) 0.4776(4) 0.0595(16) Uani 1 1 d . . .
N8 N 0.3236(5) 0.3808(6) 0.9219(4) 0.086(2) Uani 1 1 d . . .
C36 C 0.3713(6) 0.8405(5) 0.6318(5) 0.069(2) Uani 1 1 d . . .
H36A H 0.4310 0.8241 0.6325 0.083 Uiso 1 1 calc R . .
H36B H 0.3462 0.8428 0.6827 0.083 Uiso 1 1 calc R . .
O2 O 0.1873(5) 0.4057(4) 1.2809(3) 0.0860(19) Uani 1 1 d . . .
C35 C 0.2405(5) 1.1552(5) 0.5587(5) 0.0605(19) Uani 1 1 d . . .
H35A H 0.2227 1.1466 0.6127 0.073 Uiso 1 1 calc R . .
H35B H 0.2825 1.1814 0.5471 0.073 Uiso 1 1 calc R . .
C34 C 0.1796(5) 1.2614(5) 0.4343(4) 0.0594(19) Uani 1 1 d . . .
H34A H 0.2222 1.2873 0.4254 0.071 Uiso 1 1 calc R . .
C33 C 0.4056(5) 0.7342(5) 0.5565(4) 0.0540(17) Uani 1 1 d . . .
H33A H 0.4652 0.7168 0.5614 0.065 Uiso 1 1 calc R . .
N17 N 0.3057(4) 1.0754(4) 0.4083(3) 0.0543(14) Uani 1 1 d . . .
N7 N 0.3064(5) 0.5477(5) 1.0680(4) 0.0742(19) Uani 1 1 d . . .
C32 C 0.1254(5) 0.5737(5) 0.5967(4) 0.0588(19) Uani 1 1 d . . .
H32A H 0.1183 0.5178 0.6138 0.071 Uiso 1 1 calc R . .
C14 C 0.1480(6) 0.5762(6) 1.2959(4) 0.073(2) Uani 1 1 d . . .
H14A H 0.1399 0.5301 1.3398 0.088 Uiso 1 1 calc R . .
H14B H 0.1747 0.6052 1.3127 0.088 Uiso 1 1 calc R . .
C31 C 0.2903(5) 0.5941(5) 0.6833(4) 0.0595(19) Uani 1 1 d . . .
H31A H 0.2757 0.5967 0.7357 0.071 Uiso 1 1 calc R . .
H31B H 0.3319 0.5377 0.6848 0.071 Uiso 1 1 calc R . .
C30 C 0.3419(4) 1.0550(5) 0.4812(4) 0.0525(17) Uani 1 1 d . . .
H30A H 0.3811 1.0844 0.4747 0.063 Uiso 1 1 calc R . .
C29 C 0.1384(5) 0.6309(5) 0.6881(4) 0.0554(18) Uani 1 1 d . . .
C12 C 0.3171(7) 0.4598(7) 0.9247(6) 0.085(3) Uani 1 1 d . . .
N5 N 0.2820(5) 0.4362(5) 1.1807(4) 0.077(2) Uani 1 1 d . . .
N19 N 0.1028(4) 0.6214(4) 0.5195(4) 0.0615(16) Uani 1 1 d . . .
N4 N -0.1788(5) 0.8159(5) 1.0966(4) 0.0749(19) Uani 1 1 d . . .
N3 N -0.2616(6) 0.7932(6) 1.0386(4) 0.087(2) Uani 1 1 d . . .
N2 N 0.3224(5) 0.3365(5) 1.1081(4) 0.075(2) Uani 1 1 d . . .
N1 N -0.0694(4) 0.6911(4) 1.2573(4) 0.0623(16) Uani 1 1 d . . .
O1 O -0.2042(4) 0.5709(4) 1.2562(4) 0.0838(18) Uani 1 1 d . . .
C27 C 0.2174(4) 0.5648(5) 0.5942(4) 0.0522(17) Uani 1 1 d . . .
H27A H 0.2544 0.5044 0.6066 0.063 Uiso 1 1 calc R . .
C15 C 0.2609(5) 0.5771(6) 1.1876(5) 0.074(2) Uani 1 1 d . . .
H15A H 0.2929 0.5911 1.2154 0.089 Uiso 1 1 calc R . .
C18 C 0.3633(7) 0.3089(7) 0.9866(5) 0.085(3) Uani 1 1 d . . .
H18A H 0.4173 0.2713 0.9701 0.102 Uiso 1 1 calc R . .
C17 C -0.1274(9) 0.8589(7) 1.1046(7) 0.107(4) Uani 1 1 d . . .
H17A H -0.1582 0.8963 1.1365 0.129 Uiso 1 1 calc R . .
H17B H -0.1148 0.8947 1.0545 0.129 Uiso 1 1 calc R . .
C26 C 0.0919(5) 1.2479(5) 0.5477(5) 0.0601(19) Uani 1 1 d . . .
O4 O 0.2908(6) 0.5279(5) 0.8746(4) 0.113(3) Uani 1 1 d . . .
N13 N 0.3167(6) 0.2620(5) 1.0357(4) 0.091(2) Uani 1 1 d . . .
C25 C 0.3847(5) 0.9575(5) 0.5035(4) 0.0552(18) Uani 1 1 d . . .
H25A H 0.4438 0.9394 0.5108 0.066 Uiso 1 1 calc R . .
N14 N -0.0502(5) 0.7990(5) 1.1383(4) 0.078(2) Uani 1 1 d . . .
C24 C 0.3485(4) 0.7496(4) 0.4478(4) 0.0503(17) Uani 1 1 d . . .
C23 C 0.3801(5) 0.6578(5) 0.5725(4) 0.0536(17) Uani 1 1 d . . .
H23A H 0.4283 0.6040 0.5797 0.064 Uiso 1 1 calc R . .
C22 C 0.2749(4) 1.1616(5) 0.3572(4) 0.0567(18) Uani 1 1 d . . .
H22A H 0.3131 1.1903 0.3540 0.068 Uiso 1 1 calc R . .
H22B H 0.2747 1.1581 0.3064 0.068 Uiso 1 1 calc R . .
C21 C 0.3157(5) 0.6143(5) 0.4849(5) 0.0606(19) Uani 1 1 d . . .
H21A H 0.3184 0.6270 0.4297 0.073 Uiso 1 1 calc R . .
H21B H 0.3570 0.5577 0.5046 0.073 Uiso 1 1 calc R . .
C20 C 0.1280(4) 1.2415(5) 0.3384(4) 0.0496(16) Uani 1 1 d . . .
C13 C 0.3269(6) 0.3495(6) 1.1802(5) 0.078(2) Uani 1 1 d . . .
H13A H 0.3043 0.3116 1.2221 0.094 Uiso 1 1 calc R . .
H13B H 0.3847 0.3342 1.1883 0.094 Uiso 1 1 calc R . .
N12 N 0.3414(5) 0.4496(5) 0.9935(4) 0.0729(19) Uani 1 1 d . . .
C11 C -0.2920(7) 0.7674(6) 1.1200(5) 0.083(3) Uani 1 1 d . . .
H11A H -0.3512 0.8006 1.1281 0.100 Uiso 1 1 calc R . .
N6 N 0.2228(4) 0.6493(5) 1.1219(4) 0.0729(19) Uani 1 1 d . . .
C9 C 0.2186(6) 0.4560(6) 1.2375(5) 0.068(2) Uani 1 1 d . . .
C8 C -0.2212(5) 0.6431(6) 1.2132(5) 0.065(2) Uani 1 1 d . . .
C7 C 0.3601(7) 0.5166(7) 1.0061(5) 0.084(3) Uani 1 1 d . . .
H7A H 0.3534 0.5643 0.9594 0.101 Uiso 1 1 calc R . .
H7B H 0.4176 0.4944 1.0183 0.101 Uiso 1 1 calc R . .
C6 C 0.3162(6) 0.5072(6) 1.1481(4) 0.067(2) Uani 1 1 d . . .
H6A H 0.3745 0.4868 1.1591 0.081 Uiso 1 1 calc R . .
C5 C -0.0053(6) 0.6188(6) 1.2911(5) 0.069(2) Uani 1 1 d . . .
C19 C 0.3304(5) 1.0018(5) 0.3864(5) 0.063(2) Uani 1 1 d . . .
C4 C -0.2367(7) 0.7895(6) 1.1591(5) 0.082(3) Uani 1 1 d . . .
H4A H -0.2692 0.8345 1.1839 0.099 Uiso 1 1 calc R . .
C3 C -0.1529(7) 0.6985(6) 1.2767(5) 0.079(3) Uani 1 1 d . . .
H3A H -0.1819 0.7488 1.2946 0.095 Uiso 1 1 calc R . .
H3B H -0.1553 0.6485 1.3190 0.095 Uiso 1 1 calc R . .
C2 C -0.0439(6) 0.7654(5) 1.2217(4) 0.071(2) Uani 1 1 d . . .
H2A H -0.0726 0.8106 1.2470 0.085 Uiso 1 1 calc R . .
C1 C 0.3295(8) 0.3657(7) 0.8475(5) 0.096(3) Uani 1 1 d . . .
H1A H 0.3163 0.4205 0.8077 0.115 Uiso 1 1 calc R . .
H1B H 0.3864 0.3307 0.8362 0.115 Uiso 1 1 calc R . .
O14 O 0.2688(4) 0.7450(4) 0.7220(3) 0.0749(16) Uani 1 1 d . . .
O18 O 0.2328(5) 0.6867(5) 0.9884(3) 0.094(2) Uani 1 1 d . . .
O13 O 0.2371(4) 0.9893(4) 0.6618(3) 0.0798(16) Uani 1 1 d . . .
O17 O 0.0391(5) 0.8204(5) 1.0282(4) 0.112(3) Uani 1 1 d . . .
O6 O 0.2560(6) 0.2366(5) 1.1616(4) 0.110(2) Uani 1 1 d . . .
N41 N 0.0852(5) 0.7476(5) 1.1495(4) 0.084(2) Uani 1 1 d . . .
C42 C 0.3105(5) 0.7282(5) 0.6646(5) 0.0573(19) Uani 1 1 d . . .
O5 O -0.1632(7) 0.8515(6) 0.9651(4) 0.127(3) Uani 1 1 d . . .
N40 N 0.2745(5) 0.3232(5) 0.8456(4) 0.080(2) Uani 1 1 d . . .
C57 C 0.0507(7) 0.7276(6) 1.2300(5) 0.078(3) Uani 1 1 d . . .
H57A H 0.0663 0.7552 1.2593 0.094 Uiso 1 1 calc R . .
C41 C 0.2808(5) 0.9975(5) 0.5982(5) 0.066(2) Uani 1 1 d . . .
C56 C 0.2932(7) 0.2766(7) 1.1073(6) 0.088(3) Uani 1 1 d . . .
C55 C 0.3741(5) 0.3611(6) 1.0377(4) 0.067(2) Uani 1 1 d . . .
H55A H 0.4323 0.3434 1.0478 0.080 Uiso 1 1 calc R . .
C54 C 0.1739(7) 0.7348(7) 1.1271(7) 0.102(3) Uani 1 1 d . . .
H54A H 0.1788 0.7761 1.0778 0.122 Uiso 1 1 calc R . .
H54B H 0.1964 0.7459 1.1644 0.122 Uiso 1 1 calc R . .
C53 C -0.1997(7) 0.8231(6) 1.0267(5) 0.083(3) Uani 1 1 d . . .
C52 C 0.0287(7) 0.7915(7) 1.0991(7) 0.093(3) Uani 1 1 d . . .
C51 C 0.2531(7) 0.6312(8) 1.0544(5) 0.085(3) Uani 1 1 d . . .
C50 C -0.3162(8) 0.8131(6) 0.9783(5) 0.094(3) Uani 1 1 d . . .
H50A H -0.3726 0.8461 0.9931 0.112 Uiso 1 1 calc R . .
H50B H -0.2982 0.8489 0.9309 0.112 Uiso 1 1 calc R . .
O2W O 0.4554(4) 1.0098(4) 0.6368(3) 0.083(2) Uani 1 1 d . . .
O1W O 0.4569(5) 0.6189(7) 1.0922(5) 0.146(4) Uani 1 1 d . . .
C03 C 0.0098(10) 1.4493(11) -0.1215(8) 0.148(7) Uani 1 1 d D . .
H03A H 0.0358 1.4314 -0.1664 0.222 Uiso 1 1 calc R . .
H03B H 0.0476 1.4200 -0.0815 0.222 Uiso 1 1 calc R . .
H03C H -0.0043 1.5103 -0.1335 0.222 Uiso 1 1 calc R . .
S1 S -0.0636(8) 1.4289(7) -0.0965(6) 0.349(8) Uani 1 1 d DU . .
N01 N -0.1433(7) 1.3004(6) 0.1325(5) 0.112(3) Uani 1 1 d . . .
H01A H -0.1857 1.3356 0.1037 0.168 Uiso 1 1 calc R . .
H01B H -0.1567 1.3044 0.1801 0.168 Uiso 1 1 calc R . .
H01C H -0.1321 1.2465 0.1333 0.168 Uiso 1 1 calc R . .
O01 O 0.0632(8) 1.2983(8) 0.1388(7) 0.171(5) Uani 1 1 d . . .
H01D H 0.0867 1.2785 0.1805 0.205 Uiso 1 1 d R . .
O02 O 0.0069(12) 1.1886(9) 0.1864(9) 0.222(9) Uani 1 1 d . . .
C01 C 0.0031(12) 1.2622(16) 0.1470(8) 0.151(7) Uani 1 1 d . . .
C02 C -0.0683(9) 1.3249(10) 0.0997(6) 0.121(4) Uani 1 1 d DU . .
H02A H -0.0530 1.2925 0.0625 0.145 Uiso 1 1 calc R . .
C04 C -0.1199(18) 1.4656(19) -0.0209(13) 0.261(10) Uani 1 1 d DU . .
H04A H -0.1182 1.5212 -0.0253 0.313 Uiso 1 1 calc R . .
H04B H -0.1775 1.4704 -0.0177 0.313 Uiso 1 1 calc R . .
C05 C -0.0769(12) 1.3985(19) 0.046(2) 0.48(4) Uani 1 1 d DU . .
H05A H -0.0198 1.3865 0.0242 0.580 Uiso 1 1 calc R . .
H05B H -0.0832 1.4343 0.0777 0.580 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.428(2) . ?
Cd1 Cl3 2.452(3) . ?
Cd1 Cl2 2.472(3) . ?
Cd1 Cl4 2.488(3) . ?
O12 C19 1.257(10) . ?
O11 C24 1.252(9) . ?
O10 C20 1.233(8) . ?
N24 C29 1.383(9) . ?
N24 C27 1.447(10) . ?
N24 C31 1.455(10) . ?
N32 C20 1.328(9) . ?
N32 C22 1.436(9) . ?
N32 C34 1.473(9) . ?
N31 C42 1.393(9) . ?
N31 C36 1.424(10) . ?
N31 C33 1.454(9) . ?
N11 C5 1.388(12) . ?
N11 C14 1.443(12) . ?
N11 C57 1.457(11) . ?
N30 C40 1.320(11) . ?
N30 C21 1.430(10) . ?
N30 C27 1.446(9) . ?
N10 C9 1.382(11) . ?
N10 C15 1.437(10) . ?
N10 C14 1.463(10) . ?
O3 C5 1.228(10) . ?
N29 C19 1.323(10) . ?
N29 C25 1.468(9) . ?
N29 C37 1.474(9) . ?
O9 C40 1.255(10) . ?
O8 C29 1.256(9) . ?
N28 C24 1.394(9) . ?
N28 C21 1.453(10) . ?
N28 C23 1.510(10) . ?
N27 C42 1.358(10) . ?
N27 C23 1.422(9) . ?
N27 C31 1.443(9) . ?
O7 C26 1.237(9) . ?
N26 C20 1.425(9) . ?
N26 C39 1.461(10) 2_576 ?
N26 C38 1.462(8) . ?
N9 C8 1.349(11) . ?
N9 C3 1.452(12) . ?
N9 C4 1.477(11) . ?
C40 N19 1.424(10) . ?
N25 C41 1.324(10) . ?
N25 C30 1.459(9) . ?
N25 C35 1.488(9) . ?
C39 N26 1.461(10) 2_576 ?
C39 N21 1.491(10) . ?
N23 C26 1.382(10) . ?
N23 C35 1.437(9) . ?
N23 C34 1.456(10) . ?
N22 C41 1.370(10) . ?
N22 C25 1.457(10) . ?
N22 C36 1.525(10) . ?
C38 N20 1.437(9) . ?
C38 C34 1.568(10) . ?
N21 C29 1.326(9) . ?
N21 C32 1.474(9) . ?
N20 C26 1.389(10) . ?
N20 C28 1.445(10) 2_576 ?
C37 N18 1.454(9) . ?
C28 N19 1.437(11) . ?
C28 N20 1.445(10) 2_576 ?
N18 C24 1.307(9) . ?
N18 C33 1.467(10) . ?
N8 C12 1.375(13) . ?
N8 C18 1.461(12) . ?
N8 C1 1.476(12) . ?
O2 C9 1.209(10) . ?
C33 C23 1.506(10) . ?
N17 C19 1.377(9) . ?
N17 C22 1.442(9) . ?
N17 C30 1.483(9) . ?
N7 C51 1.368(14) . ?
N7 C6 1.428(11) . ?
N7 C7 1.451(11) . ?
C32 N19 1.438(10) . ?
C32 C27 1.550(11) . ?
C30 C25 1.524(10) . ?
C12 O4 1.223(12) . ?
C12 N12 1.362(12) . ?
N5 C9 1.398(11) . ?
N5 C13 1.424(11) . ?
N5 C6 1.493(11) . ?
N4 C53 1.373(12) . ?
N4 C17 1.445(14) . ?
N4 C4 1.461(12) . ?
N3 C53 1.336(14) . ?
N3 C11 1.477(12) . ?
N3 C50 1.480(13) . ?
N2 C56 1.352(13) . ?
N2 C13 1.458(11) . ?
N2 C55 1.475(10) . ?
N1 C5 1.374(11) . ?
N1 C3 1.399(12) . ?
N1 C2 1.455(10) . ?
O1 C8 1.205(10) . ?
C15 N6 1.468(11) . ?
C15 C6 1.550(13) . ?
C18 N13 1.383(13) . ?
C18 C55 1.614(13) . ?
C17 N14 1.449(15) . ?
N13 C56 1.396(13) . ?
N13 C50 1.442(12) 2_567 ?
N14 C52 1.408(14) . ?
N14 C2 1.470(11) . ?
N12 C55 1.433(11) . ?
N12 C7 1.447(11) . ?
C11 N40 1.435(12) 2_567 ?
C11 C4 1.551(15) . ?
N6 C51 1.356(12) . ?
N6 C54 1.440(14) . ?
C8 N40 1.395(11) 2_567 ?
C2 C57 1.542(14) . ?
C1 N40 1.449(12) . ?
O14 C42 1.224(9) . ?
O18 C51 1.292(12) . ?
O13 C41 1.271(10) . ?
O17 C52 1.245(13) . ?
O6 C56 1.249(12) . ?
N41 C52 1.316(13) . ?
N41 C54 1.474(14) . ?
N41 C57 1.476(11) . ?
O5 C53 1.241(12) . ?
N40 C8 1.395(11) 2_567 ?
N40 C11 1.435(12) 2_567 ?
C50 N13 1.442(12) 2_567 ?
C03 S1 1.421(9) . ?
S1 C04 1.715(10) . ?
N01 C02 1.497(16) . ?
O01 C01 1.39(2) . ?
O02 C01 1.24(2) . ?
C01 C02 1.50(2) . ?
C02 C05 1.315(9) . ?
C04 C05 1.48(3) . ?

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 Cd1 Cl3 117.78(11) . . ?
Cl1 Cd1 Cl2 110.69(9) . . ?
Cl3 Cd1 Cl2 104.36(13) . . ?
Cl1 Cd1 Cl4 111.76(10) . . ?
Cl3 Cd1 Cl4 104.16(12) . . ?
Cl2 Cd1 Cl4 107.32(11) . . ?
C29 N24 C27 111.9(6) . . ?
C29 N24 C31 121.0(6) . . ?
C27 N24 C31 124.9(6) . . ?
C20 N32 C22 123.0(6) . . ?
C20 N32 C34 113.0(6) . . ?
C22 N32 C34 121.3(6) . . ?
C42 N31 C36 121.4(6) . . ?
C42 N31 C33 110.8(6) . . ?
C36 N31 C33 123.8(6) . . ?
C5 N11 C14 124.1(7) . . ?
C5 N11 C57 111.2(8) . . ?
C14 N11 C57 124.0(7) . . ?
C40 N30 C21 123.0(7) . . ?
C40 N30 C27 112.5(6) . . ?
C21 N30 C27 123.9(7) . . ?
C9 N10 C15 114.5(7) . . ?
C9 N10 C14 122.4(7) . . ?
C15 N10 C14 121.4(7) . . ?
C19 N29 C25 111.7(6) . . ?
C19 N29 C37 124.6(6) . . ?
C25 N29 C37 121.8(6) . . ?
C24 N28 C21 124.3(6) . . ?
C24 N28 C23 108.3(6) . . ?
C21 N28 C23 123.6(6) . . ?
C42 N27 C23 113.5(6) . . ?
C42 N27 C31 120.6(6) . . ?
C23 N27 C31 125.8(6) . . ?
C20 N26 C39 121.3(6) . 2_576 ?
C20 N26 C38 111.0(5) . . ?
C39 N26 C38 121.3(6) 2_576 . ?
C8 N9 C3 123.5(7) . . ?
C8 N9 C4 113.1(8) . . ?
C3 N9 C4 121.7(8) . . ?
O9 C40 N30 127.8(7) . . ?
O9 C40 N19 122.4(7) . . ?
N30 C40 N19 109.8(7) . . ?
C41 N25 C30 112.1(6) . . ?
C41 N25 C35 122.1(6) . . ?
C30 N25 C35 121.8(6) . . ?
N26 C39 N21 110.0(6) 2_576 . ?
C26 N23 C35 122.8(6) . . ?
C26 N23 C34 111.9(6) . . ?
C35 N23 C34 122.8(6) . . ?
C41 N22 C25 111.8(6) . . ?
C41 N22 C36 121.0(6) . . ?
C25 N22 C36 122.0(6) . . ?
N20 C38 N26 113.7(6) . . ?
N20 C38 C34 103.9(6) . . ?
N26 C38 C34 102.9(5) . . ?
C29 N21 C32 113.4(6) . . ?
C29 N21 C39 120.3(6) . . ?
C32 N21 C39 119.6(6) . . ?
C26 N20 C38 112.3(6) . . ?
C26 N20 C28 121.8(6) . 2_576 ?
C38 N20 C28 124.7(6) . 2_576 ?
N18 C37 N29 112.3(6) . . ?
N19 C28 N20 113.0(6) . 2_576 ?
C24 N18 C37 121.3(6) . . ?
C24 N18 C33 113.5(6) . . ?
C37 N18 C33 122.6(6) . . ?
C12 N8 C18 114.0(8) . . ?
C12 N8 C1 120.4(8) . . ?
C18 N8 C1 119.2(9) . . ?
N31 C36 N22 111.9(6) . . ?
N23 C35 N25 113.5(6) . . ?
N23 C34 N32 114.7(6) . . ?
N23 C34 C38 103.4(6) . . ?
N32 C34 C38 103.6(6) . . ?
N31 C33 N18 113.3(6) . . ?
N31 C33 C23 104.1(6) . . ?
N18 C33 C23 103.5(6) . . ?
C19 N17 C22 124.3(6) . . ?
C19 N17 C30 109.7(6) . . ?
C22 N17 C30 122.9(6) . . ?
C51 N7 C6 111.0(7) . . ?
C51 N7 C7 120.9(8) . . ?
C6 N7 C7 126.2(8) . . ?
N19 C32 N21 113.2(6) . . ?
N19 C32 C27 104.0(6) . . ?
N21 C32 C27 101.5(6) . . ?
N11 C14 N10 113.7(6) . . ?
N27 C31 N24 113.3(6) . . ?
N25 C30 N17 112.6(6) . . ?
N25 C30 C25 104.0(6) . . ?
N17 C30 C25 103.3(6) . . ?
O8 C29 N21 127.5(7) . . ?
O8 C29 N24 124.2(7) . . ?
N21 C29 N24 108.1(6) . . ?
O4 C12 N12 126.1(10) . . ?
O4 C12 N8 125.2(9) . . ?
N12 C12 N8 108.6(9) . . ?
C9 N5 C13 121.1(7) . . ?
C9 N5 C6 109.3(7) . . ?
C13 N5 C6 124.5(7) . . ?
C40 N19 C28 123.3(7) . . ?
C40 N19 C32 109.7(7) . . ?
C28 N19 C32 123.8(7) . . ?
C53 N4 C17 122.7(8) . . ?
C53 N4 C4 111.9(8) . . ?
C17 N4 C4 121.7(8) . . ?
C53 N3 C11 113.9(8) . . ?
C53 N3 C50 123.3(8) . . ?
C11 N3 C50 119.1(9) . . ?
C56 N2 C13 120.9(8) . . ?
C56 N2 C55 112.5(8) . . ?
C13 N2 C55 123.1(8) . . ?
C5 N1 C3 122.1(7) . . ?
C5 N1 C2 112.2(8) . . ?
C3 N1 C2 122.7(7) . . ?
N30 C27 N24 114.5(6) . . ?
N30 C27 C32 103.9(6) . . ?
N24 C27 C32 103.8(6) . . ?
N10 C15 N6 113.4(7) . . ?
N10 C15 C6 102.4(7) . . ?
N6 C15 C6 101.6(7) . . ?
N13 C18 N8 118.2(9) . . ?
N13 C18 C55 103.3(7) . . ?
N8 C18 C55 99.9(8) . . ?
N4 C17 N14 112.4(9) . . ?
O7 C26 N23 125.5(7) . . ?
O7 C26 N20 125.9(7) . . ?
N23 C26 N20 108.5(7) . . ?
C18 N13 C56 114.5(9) . . ?
C18 N13 C50 120.1(9) . 2_567 ?
C56 N13 C50 122.7(8) . 2_567 ?
N22 C25 N29 113.1(6) . . ?
N22 C25 C30 102.4(6) . . ?
N29 C25 C30 104.1(6) . . ?
C52 N14 C17 123.2(8) . . ?
C52 N14 C2 111.0(8) . . ?
C17 N14 C2 122.1(8) . . ?
O11 C24 N18 127.8(7) . . ?
O11 C24 N28 122.1(6) . . ?
N18 C24 N28 110.1(6) . . ?
N27 C23 C33 104.1(6) . . ?
N27 C23 N28 113.7(6) . . ?
C33 C23 N28 103.8(6) . . ?
N32 C22 N17 114.6(6) . . ?
N30 C21 N28 113.9(6) . . ?
O10 C20 N32 127.5(6) . . ?
O10 C20 N26 123.3(6) . . ?
N32 C20 N26 109.2(6) . . ?
N5 C13 N2 112.0(7) . . ?
C12 N12 C55 112.6(8) . . ?
C12 N12 C7 121.0(8) . . ?
C55 N12 C7 122.7(8) . . ?
N40 C11 N3 115.4(8) 2_567 . ?
N40 C11 C4 105.0(8) 2_567 . ?
N3 C11 C4 101.5(8) . . ?
C51 N6 C54 123.4(9) . . ?
C51 N6 C15 112.0(8) . . ?
C54 N6 C15 123.2(8) . . ?
O2 C9 N10 127.6(8) . . ?
O2 C9 N5 124.1(8) . . ?
N10 C9 N5 108.1(7) . . ?
O1 C8 N9 127.3(8) . . ?
O1 C8 N40 124.2(8) . 2_567 ?
N9 C8 N40 108.4(7) . 2_567 ?
N12 C7 N7 112.1(7) . . ?
N7 C6 N5 113.1(7) . . ?
N7 C6 C15 105.5(7) . . ?
N5 C6 C15 105.2(7) . . ?
O3 C5 N1 128.7(9) . . ?
O3 C5 N11 123.0(8) . . ?
N1 C5 N11 108.2(8) . . ?
O12 C19 N29 125.8(7) . . ?
O12 C19 N17 123.3(8) . . ?
N29 C19 N17 110.9(7) . . ?
N4 C4 N9 113.0(8) . . ?
N4 C4 C11 103.7(7) . . ?
N9 C4 C11 101.8(8) . . ?
N1 C3 N9 114.8(7) . . ?
N1 C2 N14 113.3(7) . . ?
N1 C2 C57 103.4(7) . . ?
N14 C2 C57 103.6(7) . . ?
N40 C1 N8 113.4(8) . . ?
C52 N41 C54 121.3(9) . . ?
C52 N41 C57 114.3(9) . . ?
C54 N41 C57 123.4(9) . . ?
O14 C42 N27 128.3(7) . . ?
O14 C42 N31 124.6(7) . . ?
N27 C42 N31 107.0(7) . . ?
C8 N40 C11 111.5(8) 2_567 2_567 ?
C8 N40 C1 120.8(8) 2_567 . ?
C11 N40 C1 123.0(9) 2_567 . ?
N11 C57 N41 115.7(7) . . ?
N11 C57 C2 104.2(7) . . ?
N41 C57 C2 102.5(7) . . ?
O13 C41 N25 127.4(7) . . ?
O13 C41 N22 123.6(8) . . ?
N25 C41 N22 109.0(7) . . ?
O6 C56 N2 127.2(10) . . ?
O6 C56 N13 124.6(11) . . ?
N2 C56 N13 108.1(9) . . ?
N12 C55 N2 114.5(7) . . ?
N12 C55 C18 104.4(7) . . ?
N2 C55 C18 101.3(7) . . ?
N6 C54 N41 113.1(8) . . ?
O5 C53 N3 128.9(10) . . ?
O5 C53 N4 122.8(11) . . ?
N3 C53 N4 108.3(8) . . ?
O17 C52 N41 128.5(11) . . ?
O17 C52 N14 123.2(9) . . ?
N41 C52 N14 108.2(10) . . ?
O18 C51 N6 123.3(11) . . ?
O18 C51 N7 127.0(10) . . ?
N6 C51 N7 109.7(8) . . ?
N13 C50 N3 113.9(8) 2_567 . ?
C03 S1 C04 113.6(14) . . ?
O02 C01 O01 126.1(18) . . ?
O02 C01 C02 123(2) . . ?
O01 C01 C02 110.4(18) . . ?
C05 C02 C01 131.6(17) . . ?
C05 C02 N01 119.2(13) . . ?
C01 C02 N01 108.4(13) . . ?
C05 C04 S1 103(2) . . ?
C02 C05 C04 149(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.130

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.001 0.001 1767 493 ' '
_platon_squeeze_details          
;
;
