# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 2048218'
loop_
_audit_author_name
_audit_author_address
'Jia-Hui Li'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_compound-1          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 36% Check
RESPONSE: This alert may account for the large number of carbon atoms in 
calix[4]resorcinarenes and highly disordered solvents in the cavities, 
which resulted in the slightly weak diffraction of the crystals. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104 Cu2 N8 O16 S8,0.5CH40,1.5H20, 2CN'
_chemical_formula_sum            'C122.50 H109 Cu2 N10 O18 S8'
_chemical_formula_weight         2392.75

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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   21.8025(10)
_cell_length_b                   22.0950(10)
_cell_length_c                   48.236(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.174(4)
_cell_angle_gamma                90
_cell_volume                     23236.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9267
_cell_measurement_theta_min      3.6100
_cell_measurement_theta_max      23.3130

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             9952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            53033
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         29.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             27055
_reflns_number_gt                9650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27055
_refine_ls_number_parameters     1395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2484
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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_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
Cu1 Cu 0.52417(3) 0.75869(4) 0.62370(2) 0.0604(2) Uani 1 1 d . . . . .
Cu2 Cu 0.51086(3) 0.75613(3) 0.37168(2) 0.0528(2) Uani 1 1 d . . . . .
S1 S 0.25314(7) 1.14200(8) 0.29703(4) 0.0617(5) Uani 1 1 d . . . . .
S2 S 0.28854(7) 0.90740(8) 0.31024(4) 0.0618(5) Uani 1 1 d . . . . .
S3 S 0.26849(7) 1.11333(9) 0.19326(4) 0.0657(5) Uani 1 1 d . . . . .
S4 S 0.60499(8) 0.98568(8) 0.54449(4) 0.0690(5) Uani 1 1 d . . . . .
S5 S 0.64802(9) 0.98183(8) 0.43765(4) 0.0728(6) Uani 1 1 d . . . . .
S6 S 0.24355(8) 0.79278(10) 0.15818(4) 0.0771(6) Uani 1 1 d . . . . .
S7 S 0.38542(11) 0.54505(9) 0.45096(4) 0.0885(6) Uani 1 1 d . . . . .
S8 S 0.42974(14) 0.48471(11) 0.60206(5) 0.1224(10) Uani 1 1 d . . . . .
O1 O 0.13377(17) 1.07794(17) 0.33818(8) 0.0521(10) Uani 1 1 d . . . . .
O2 O 0.14587(17) 0.97349(18) 0.34627(8) 0.0529(10) Uani 1 1 d . . . . .
O3 O 0.15906(17) 1.01794(17) 0.15295(8) 0.0503(10) Uani 1 1 d . . . . .
O4 O 0.12499(18) 1.20558(17) 0.25954(9) 0.0532(10) Uani 1 1 d . . . . .
O5 O 0.73562(18) 1.10429(18) 0.40431(8) 0.0527(10) Uani 1 1 d . . . . .
O6 O 0.18260(18) 0.80790(17) 0.28629(8) 0.0520(10) Uani 1 1 d . . . . .
O7 O 0.17075(17) 0.91315(18) 0.15853(8) 0.0525(10) Uani 1 1 d . . . . .
O8 O 0.13289(17) 1.18900(17) 0.21123(8) 0.0552(11) Uani 1 1 d . . . . .
O9 O 0.18734(18) 0.78970(17) 0.23846(8) 0.0534(10) Uani 1 1 d . . . . .
O10 O 0.65824(18) 1.10627(19) 0.58708(8) 0.0592(11) Uani 1 1 d . . . . .
O11 O 0.55543(16) 1.10422(19) 0.45929(8) 0.0572(11) Uani 1 1 d . . . . .
O12 O 0.53271(16) 1.1069(2) 0.50689(9) 0.0649(12) Uani 1 1 d . . . . .
O13 O 0.3337(2) 0.4159(2) 0.40809(8) 0.0660(12) Uani 1 1 d . . . . .
O14 O 0.2732(2) 0.4189(2) 0.59802(9) 0.0693(13) Uani 1 1 d . . . . .
O15 O 0.45769(19) 0.4268(2) 0.48871(10) 0.0762(14) Uani 1 1 d . . . . .
O16 O 0.44225(19) 0.4274(2) 0.53649(10) 0.0788(15) Uani 1 1 d . . . . .
N1 N 0.4427(2) 0.7977(2) 0.34899(10) 0.0467(12) Uani 1 1 d . . . . .
N2 N 0.5512(2) 0.8251(2) 0.39453(10) 0.0514(12) Uani 1 1 d . . . . .
N3 N 0.4693(2) 0.6949(2) 0.39775(12) 0.0583(14) Uani 1 1 d . . . . .
N4 N 0.4234(2) 1.2131(2) 0.15048(11) 0.0506(12) Uani 1 1 d . . . . .
N5 N 0.4074(2) 1.2198(2) 0.34928(10) 0.0498(12) Uani 1 1 d . . . . .
N6 N 0.5350(2) 0.8262(2) 0.59506(12) 0.0608(14) Uani 1 1 d . . . . .
N7 N 0.4387(2) 0.7308(2) 0.14317(11) 0.0598(14) Uani 1 1 d . . . . .
N8 N 0.5056(2) 0.6756(2) 0.61009(12) 0.0671(16) Uani 1 1 d . . . . .
C1 C 0.0409(2) 1.0513(2) 0.20369(11) 0.0369(13) Uani 1 1 d . . . . .
H1 H 0.005345 1.034249 0.210879 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0517(2) 1.1246(2) 0.26344(11) 0.0382(13) Uani 1 1 d . . . . .
C3 C 0.0709(2) 0.9492(2) 0.31126(11) 0.0385(13) Uani 1 1 d . . . . .
C4 C 0.1263(2) 1.0459(2) 0.17361(11) 0.0384(13) Uani 1 1 d . . . . .
C5 C 0.0730(2) 1.0196(2) 0.18378(11) 0.0396(13) Uani 1 1 d . . . . .
C6 C 0.0527(2) 0.9589(2) 0.17365(11) 0.0425(13) Uani 1 1 d . . . . .
H6 H 0.066704 0.955114 0.154434 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0885(2) 0.8628(2) 0.28143(11) 0.0378(12) Uani 1 1 d . . . . .
C8 C 0.0939(2) 0.8451(2) 0.23078(11) 0.0395(13) Uani 1 1 d . . . . .
C9 C 0.0557(2) 1.0584(2) 0.30365(11) 0.0380(13) Uani 1 1 d . . . . .
C10 C 0.0685(2) 0.8211(2) 0.25794(11) 0.0439(14) Uani 1 1 d . . . . .
H10 H 0.087758 0.781703 0.261278 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0596(2) 1.1078(2) 0.21350(11) 0.0372(12) Uani 1 1 d . . . . .
C12 C 0.6815(2) 1.2134(2) 0.45571(11) 0.0429(13) Uani 1 1 d . . . . .
H12 H 0.692991 1.250353 0.463313 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7013(3) 1.1322(2) 0.42495(11) 0.0419(13) Uani 1 1 d . . . . .
C14 C 0.0518(2) 0.9111(2) 0.29026(11) 0.0397(13) Uani 1 1 d . . . . .
H14 H 0.013990 0.917640 0.281834 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6265(2) 1.1877(3) 0.46411(11) 0.0439(14) Uani 1 1 d . . . . .
C16 C 0.0301(2) 1.0760(2) 0.27865(11) 0.0383(13) Uani 1 1 d . . . . .
H16 H -0.003094 1.054152 0.271741 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0243(2) 1.1417(2) 0.23546(12) 0.0432(14) Uani 1 1 d . . . . .
H17 H 0.032804 1.184808 0.232669 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2873(2) 0.3382(3) 0.56498(11) 0.0438(14) Uani 1 1 d . . . . .
C19 C 0.1070(2) 1.0913(3) 0.31283(11) 0.0432(14) Uani 1 1 d . . . . .
C20 C 0.1024(2) 1.1560(2) 0.27391(12) 0.0424(13) Uani 1 1 d . . . . .
C21 C 0.6466(3) 1.1044(2) 0.43223(11) 0.0420(13) Uani 1 1 d . . . . .
C22 C 0.6496(2) 1.2138(2) 0.53005(11) 0.0434(13) Uani 1 1 d . . . . .
H22 H 0.667770 1.249828 0.524473 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0862(2) 0.9105(2) 0.19040(11) 0.0371(12) Uani 1 1 d . . . . .
C24 C 0.6688(2) 1.1878(3) 0.55463(12) 0.0452(14) Uani 1 1 d . . . . .
C25 C 0.7197(2) 1.1866(2) 0.43660(11) 0.0411(13) Uani 1 1 d . . . . .
C26 C 0.0620(2) 0.8858(2) 0.21442(11) 0.0386(13) Uani 1 1 d . . . . .
H26 H 0.022682 0.897156 0.219761 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1443(2) 0.8553(2) 0.29404(11) 0.0408(13) Uani 1 1 d . . . . .
C28 C 0.0336(2) 1.0041(2) 0.32040(12) 0.0416(13) Uani 1 1 d . . . . .
H28 H 0.043737 1.011946 0.339882 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1264(2) 0.9383(2) 0.32378(11) 0.0420(13) Uani 1 1 d . . . . .
C30 C 0.3901(2) 0.3421(3) 0.48298(11) 0.0458(14) Uani 1 1 d . . . . .
C31 C 0.1135(2) 1.1319(2) 0.20304(12) 0.0429(14) Uani 1 1 d . . . . .
C32 C 0.3223(2) 0.3129(3) 0.54388(12) 0.0468(14) Uani 1 1 d . . . . .
H32 H 0.310377 0.276091 0.536212 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1651(2) 0.8915(3) 0.31527(11) 0.0437(14) Uani 1 1 d . . . . .
C34 C 0.1298(2) 1.1410(2) 0.29826(12) 0.0416(13) Uani 1 1 d . . . . .
C35 C 0.3457(2) 0.3136(3) 0.46706(12) 0.0433(13) Uani 1 1 d . . . . .
H35 H 0.329288 0.277239 0.473275 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3246(2) 0.3377(3) 0.44196(12) 0.0455(14) Uani 1 1 d . . . . .
C37 C 0.3745(2) 0.3412(3) 0.53405(12) 0.0465(14) Uani 1 1 d . . . . .
C38 C 0.6115(3) 1.1309(3) 0.45226(12) 0.0476(15) Uani 1 1 d . . . . .
C39 C 0.1472(2) 1.1011(2) 0.18294(12) 0.0425(13) Uani 1 1 d . . . . .
C40 C 0.7200(2) 1.2147(3) 0.57196(11) 0.0456(14) Uani 1 1 d . . . . .
H40 H 0.712571 1.201611 0.591070 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6048(2) 1.1890(3) 0.51345(12) 0.0484(15) Uani 1 1 d . . . . .
C42 C 0.2729(2) 0.3088(3) 0.42561(12) 0.0505(15) Uani 1 1 d . . . . .
H42 H 0.278848 0.319773 0.406117 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3103(3) 1.1735(3) 0.31804(12) 0.0479(15) Uani 1 1 d . . . . .
C44 C 0.1787(2) 0.8503(3) 0.19814(11) 0.0448(14) Uani 1 1 d . . . . .
C45 C 0.4240(3) 1.2010(3) 0.17704(14) 0.0543(16) Uani 1 1 d . . . . .
H45 H 0.457831 1.213885 0.187269 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3512(3) 0.3914(3) 0.43338(12) 0.0528(16) Uani 1 1 d . . . . .
C47 C 0.4161(3) 1.1848(3) 0.32728(13) 0.0567(16) Uani 1 1 d . . . . .
H47 H 0.456439 1.175947 0.322513 0.068 Uiso 1 1 calc R U . . .
C48 C 0.3272(2) 1.1525(3) 0.17604(12) 0.0467(14) Uani 1 1 d . . . . .
C49 C 0.6100(3) 0.9234(3) 0.42047(12) 0.0498(15) Uani 1 1 d . . . . .
C50 C 0.1528(3) 0.8289(2) 0.22188(12) 0.0473(14) Uani 1 1 d . . . . .
C51 C 0.3474(2) 0.8651(3) 0.32577(12) 0.0485(15) Uani 1 1 d . . . . .
C52 C 0.2234(2) 0.8791(3) 0.33015(12) 0.0521(16) Uani 1 1 d . . . . .
H52A H 0.227831 0.835829 0.333001 0.063 Uiso 1 1 calc R U . . .
H52B H 0.222655 0.898503 0.348179 0.063 Uiso 1 1 calc R U . . .
C53 C 0.6418(3) 1.1336(3) 0.56239(12) 0.0498(15) Uani 1 1 d . . . . .
C54 C 0.5728(3) 0.9305(3) 0.39731(12) 0.0535(16) Uani 1 1 d . . . . .
H54 H 0.567011 0.968744 0.389701 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5954(2) 1.1077(3) 0.54703(12) 0.0480(14) Uani 1 1 d . . . . .
C56 C 0.5450(3) 0.8819(3) 0.38579(13) 0.0558(16) Uani 1 1 d . . . . .
H56 H 0.519636 0.888675 0.370574 0.067 Uiso 1 1 calc R U . . .
C57 C 0.1450(3) 0.8918(2) 0.18274(11) 0.0445(14) Uani 1 1 d . . . . .
C58 C 0.3784(3) 1.1705(3) 0.19099(13) 0.0510(15) Uani 1 1 d . . . . .
H58 H 0.381860 1.162305 0.209837 0.061 Uiso 1 1 calc R U . . .
C59 C 0.6252(3) 1.0472(2) 0.41809(12) 0.0508(15) Uani 1 1 d . . . . .
H59A H 0.642565 1.045103 0.399636 0.061 Uiso 1 1 calc R U . . .
H59B H 0.580850 1.047922 0.416289 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4124(2) 0.3156(3) 0.51053(13) 0.0574(17) Uani 1 1 d . . . . .
H60 H 0.454569 0.329923 0.513300 0.069 Uiso 1 1 calc R U . . .
C61 C 0.5788(3) 1.1349(3) 0.52254(13) 0.0569(17) Uani 1 1 d . . . . .
C62 C 0.5864(3) 1.2157(3) 0.48595(12) 0.0528(16) Uani 1 1 d . . . . .
H62 H 0.544439 1.202166 0.482190 0.063 Uiso 1 1 calc R U . . .
C63 C 0.0004(3) 0.8107(3) 0.25665(13) 0.0595(17) Uani 1 1 d . . . . .
H63A H -0.012616 0.790166 0.273142 0.089 Uiso 1 1 calc R U . . .
H63B H -0.009244 0.786450 0.240727 0.089 Uiso 1 1 calc R U . . .
H63C H -0.020295 0.848947 0.255264 0.089 Uiso 1 1 calc R U . . .
C64 C 0.3198(2) 0.7726(3) 0.15351(12) 0.0500(15) Uani 1 1 d . . . . .
C65 C 0.2038(2) 1.1291(3) 0.17092(13) 0.0524(15) Uani 1 1 d . . . . .
H65A H 0.198221 1.172512 0.169211 0.063 Uiso 1 1 calc R U . . .
H65B H 0.211248 1.112710 0.152585 0.063 Uiso 1 1 calc R U . . .
C66 C 0.4456(3) 0.8202(3) 0.32326(14) 0.0660(19) Uani 1 1 d . . . . .
H66 H 0.481100 0.813649 0.313044 0.079 Uiso 1 1 calc R U . . .
C67 C 0.1996(3) 0.9710(3) 0.16128(13) 0.0582(17) Uani 1 1 d . . . . .
H67A H 0.211817 0.977170 0.180424 0.070 Uiso 1 1 calc R U . . .
H67B H 0.236261 0.972103 0.149923 0.070 Uiso 1 1 calc R U . . .
C68 C -0.0448(2) 1.1340(3) 0.23360(13) 0.0554(16) Uani 1 1 d . . . . .
H68A H -0.055485 1.092956 0.237973 0.083 Uiso 1 1 calc R U . . .
H68B H -0.058383 1.143361 0.215134 0.083 Uiso 1 1 calc R U . . .
H68C H -0.064299 1.160854 0.246509 0.083 Uiso 1 1 calc R U . . .
C69 C 0.3052(3) 0.3934(3) 0.57599(12) 0.0568(17) Uani 1 1 d . . . . .
C70 C 0.3914(3) 0.7140(3) 0.12786(13) 0.0586(17) Uani 1 1 d . . . . .
H70 H 0.398541 0.687527 0.113248 0.070 Uiso 1 1 calc R U . . .
C71 C 0.7124(3) 1.0706(3) 0.58653(14) 0.0631(18) Uani 1 1 d . . . . .
H71A H 0.719387 1.056365 0.567787 0.076 Uiso 1 1 calc R U . . .
H71B H 0.707046 1.035551 0.598370 0.076 Uiso 1 1 calc R U . . .
C72 C 0.3680(3) 0.7892(3) 0.17026(13) 0.0562(16) Uani 1 1 d . . . . .
H72 H 0.361858 0.814613 0.185371 0.067 Uiso 1 1 calc R U . . .
C73 C 0.5773(3) 0.9256(3) 0.56494(13) 0.0557(16) Uani 1 1 d . . . . .
C74 C 0.5641(3) 0.8207(3) 0.57103(14) 0.0586(17) Uani 1 1 d . . . . .
H74 H 0.569730 0.781794 0.564160 0.070 Uiso 1 1 calc R U . . .
C75 C 0.2438(3) 0.8350(3) 0.19023(12) 0.0540(16) Uani 1 1 d . . . . .
H75A H 0.262807 0.811091 0.204779 0.065 Uiso 1 1 calc R U . . .
H75B H 0.267382 0.871883 0.187982 0.065 Uiso 1 1 calc R U . . .
C76 C 0.4131(3) 0.3969(3) 0.47333(13) 0.0568(16) Uani 1 1 d . . . . .
C77 C 0.2169(3) 0.8183(3) 0.26172(12) 0.0559(17) Uani 1 1 d . . . . .
H77A H 0.258007 0.802115 0.263943 0.067 Uiso 1 1 calc R U . . .
H77B H 0.220232 0.861463 0.258390 0.067 Uiso 1 1 calc R U . . .
C78 C 0.5267(3) 0.8833(3) 0.60374(14) 0.0663(18) Uani 1 1 d . . . . .
H78 H 0.505850 0.889009 0.620327 0.080 Uiso 1 1 calc R U . . .
C79 C 0.1641(3) 1.1935(3) 0.23659(13) 0.0572(17) Uani 1 1 d . . . . .
H79A H 0.194362 1.225502 0.235268 0.069 Uiso 1 1 calc R U . . .
H79B H 0.185821 1.155871 0.239986 0.069 Uiso 1 1 calc R U . . .
C80 C 0.2999(3) 1.2099(3) 0.34091(13) 0.0548(16) Uani 1 1 d . . . . .
H80 H 0.260262 1.219740 0.346317 0.066 Uiso 1 1 calc R U . . .
C81 C -0.0363(3) 0.9935(3) 0.31867(14) 0.0609(17) Uani 1 1 d . . . . .
H81A H -0.047322 0.982438 0.300059 0.091 Uiso 1 1 calc R U . . .
H81B H -0.057456 1.029913 0.323759 0.091 Uiso 1 1 calc R U . . .
H81C H -0.047611 0.961478 0.331108 0.091 Uiso 1 1 calc R U . . .
C82 C 0.3503(3) 1.2313(3) 0.35558(13) 0.0596(17) Uani 1 1 d . . . . .
H82 H 0.342917 1.255598 0.370972 0.072 Uiso 1 1 calc R U . . .
C83 C -0.0165(2) 0.9504(3) 0.17334(13) 0.0585(17) Uani 1 1 d . . . . .
H83A H -0.031520 0.949999 0.192030 0.088 Uiso 1 1 calc R U . . .
H83B H -0.026450 0.912774 0.164464 0.088 Uiso 1 1 calc R U . . .
H83C H -0.035243 0.983151 0.163340 0.088 Uiso 1 1 calc R U . . .
C84 C 0.4639(3) 0.6972(3) 0.42403(14) 0.0667(19) Uani 1 1 d . . . . .
H84 H 0.478330 0.731840 0.432835 0.080 Uiso 1 1 calc R U . . .
C85 C 0.3957(3) 0.4203(3) 0.44847(13) 0.0577(16) Uani 1 1 d . . . . .
C86 C 0.1750(3) 1.0283(3) 0.33908(13) 0.0574(17) Uani 1 1 d . . . . .
H86A H 0.194149 1.023801 0.321065 0.069 Uiso 1 1 calc R U . . .
H86B H 0.207115 1.036832 0.352489 0.069 Uiso 1 1 calc R U . . .
C87 C 0.1827(2) 1.1755(3) 0.31010(14) 0.0564(17) Uani 1 1 d . . . . .
H87A H 0.181997 1.173488 0.330188 0.068 Uiso 1 1 calc R U . . .
H87B H 0.180224 1.217703 0.304623 0.068 Uiso 1 1 calc R U . . .
C88 C 0.3708(3) 1.1608(3) 0.31106(13) 0.0580(17) Uani 1 1 d . . . . .
H88 H 0.380066 1.136696 0.295841 0.070 Uiso 1 1 calc R U . . .
C89 C 0.5537(3) 1.0717(3) 0.48424(13) 0.0648(18) Uani 1 1 d . . . . .
H89A H 0.594542 1.056777 0.488411 0.078 Uiso 1 1 calc R U . . .
H89B H 0.526952 1.036999 0.481967 0.078 Uiso 1 1 calc R U . . .
C90 C 0.3905(3) 0.3967(3) 0.54561(13) 0.0611(18) Uani 1 1 d . . . . .
C91 C 0.3325(3) 0.7331(3) 0.13210(13) 0.0576(17) Uani 1 1 d . . . . .
H91 H 0.301078 0.719478 0.120604 0.069 Uiso 1 1 calc R U . . .
C92 C 0.4182(3) 0.6022(3) 0.42997(13) 0.0624(18) Uani 1 1 d . . . . .
C93 C 0.2717(3) 0.2403(3) 0.42710(14) 0.0647(18) Uani 1 1 d . . . . .
H93A H 0.263480 0.227878 0.445795 0.097 Uiso 1 1 calc R U . . .
H93B H 0.310696 0.224525 0.421397 0.097 Uiso 1 1 calc R U . . .
H93C H 0.240137 0.225099 0.415049 0.097 Uiso 1 1 calc R U . . .
C94 C 0.4255(3) 0.7677(3) 0.16429(14) 0.0654(19) Uani 1 1 d . . . . .
H94 H 0.457596 0.779648 0.175770 0.079 Uiso 1 1 calc R U . . .
C95 C 0.5866(3) 0.8681(3) 0.55546(14) 0.0606(17) Uani 1 1 d . . . . .
H95 H 0.607487 0.861097 0.538998 0.073 Uiso 1 1 calc R U . . .
C96 C 0.5466(3) 0.9335(3) 0.59006(13) 0.0628(17) Uani 1 1 d . . . . .
H96 H 0.539934 0.971931 0.597258 0.075 Uiso 1 1 calc R U . . .
C97 C 0.5651(3) 1.0512(3) 0.55788(14) 0.0643(18) Uani 1 1 d . . . . .
H97A H 0.522469 1.050241 0.552081 0.077 Uiso 1 1 calc R U . . .
H97B H 0.566420 1.051026 0.577983 0.077 Uiso 1 1 calc R U . . .
C98 C 0.3742(3) 1.1952(4) 0.13632(15) 0.087(3) Uani 1 1 d . . . . .
H98 H 0.372321 1.203285 0.117414 0.104 Uiso 1 1 calc R U . . .
C99 C 0.2199(4) 0.4518(3) 0.59107(15) 0.077(2) Uani 1 1 d . . . . .
H99A H 0.224452 0.468424 0.572588 0.092 Uiso 1 1 calc R U . . .
H99B H 0.215429 0.485343 0.603873 0.092 Uiso 1 1 calc R U . . .
C100 C 0.3990(3) 0.8522(3) 0.31125(14) 0.069(2) Uani 1 1 d . . . . .
H100 H 0.402613 0.865302 0.293000 0.083 Uiso 1 1 calc R U . . .
C101 C 0.3448(3) 0.8442(4) 0.35236(13) 0.076(2) Uani 1 1 d . . . . .
H101 H 0.310930 0.852958 0.363326 0.091 Uiso 1 1 calc R U . . .
C102 C 0.3568(3) 0.4246(3) 0.56626(14) 0.068(2) Uani 1 1 d . . . . .
C103 C 0.3926(3) 0.8099(4) 0.36307(14) 0.075(2) Uani 1 1 d . . . . .
H103 H 0.389144 0.794829 0.381002 0.090 Uiso 1 1 calc R U . . .
C104 C 0.5856(3) 1.2840(3) 0.48494(14) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.625835 1.299287 0.489144 0.104 Uiso 1 1 calc R U . . .
H10B H 0.556907 1.299150 0.498303 0.104 Uiso 1 1 calc R U . . .
H10C H 0.573656 1.297112 0.466733 0.104 Uiso 1 1 calc R U . . .
C105 C 0.4385(3) 0.6532(3) 0.44050(14) 0.0677(19) Uani 1 1 d . . . . .
H105 H 0.435713 0.659704 0.459503 0.081 Uiso 1 1 calc R U . . .
C106 C 0.7203(3) 1.2840(3) 0.57245(14) 0.0676(19) Uani 1 1 d . . . . .
H10D H 0.729474 1.299074 0.554268 0.101 Uiso 1 1 calc R U . . .
H10E H 0.750858 1.297913 0.585323 0.101 Uiso 1 1 calc R U . . .
H10F H 0.680713 1.298481 0.578085 0.101 Uiso 1 1 calc R U . . .
C107 C 0.4149(3) 0.2464(3) 0.51007(14) 0.070(2) Uani 1 1 d . . . . .
H10G H 0.373923 0.230480 0.510654 0.106 Uiso 1 1 calc R U . . .
H10H H 0.437544 0.232169 0.525865 0.106 Uiso 1 1 calc R U . . .
H10I H 0.434668 0.233108 0.493390 0.106 Uiso 1 1 calc R U . . .
C108 C 0.6173(3) 0.8642(3) 0.43002(15) 0.077(2) Uani 1 1 d . . . . .
H108 H 0.641763 0.856083 0.445391 0.093 Uiso 1 1 calc R U . . .
C109 C 0.5881(3) 0.8190(3) 0.41651(15) 0.076(2) Uani 1 1 d . . . . .
H109 H 0.594367 0.779984 0.423142 0.091 Uiso 1 1 calc R U . . .
C110 C 0.3258(3) 1.1651(3) 0.14862(14) 0.080(2) Uani 1 1 d . . . . .
H110 H 0.292148 1.153503 0.137984 0.096 Uiso 1 1 calc R U . . .
C111 C 0.4352(4) 0.4591(3) 0.51177(15) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.456750 0.497411 0.513178 0.097 Uiso 1 1 calc R U . . .
H11B H 0.392044 0.467832 0.508900 0.097 Uiso 1 1 calc R U . . .
C112 C 0.4598(3) 0.6657(3) 0.59295(16) 0.084(2) Uani 1 1 d . . . . .
H112 H 0.445161 0.697790 0.582358 0.101 Uiso 1 1 calc R U . . .
C113 C 0.4233(3) 0.4787(3) 0.43735(15) 0.077(2) Uani 1 1 d . . . . .
H11C H 0.420107 0.478889 0.417290 0.092 Uiso 1 1 calc R U . . .
H11D H 0.466435 0.480221 0.442217 0.092 Uiso 1 1 calc R U . . .
C114 C 0.5284(4) 0.6271(3) 0.62311(16) 0.081(2) Uani 1 1 d . . . . .
H114 H 0.562964 0.632433 0.634161 0.097 Uiso 1 1 calc R U . . .
C115 C 0.4560(3) 0.5610(3) 0.60496(14) 0.069(2) Uani 1 1 d . . . . .
C116 C 0.4317(3) 0.6087(4) 0.58991(16) 0.086(2) Uani 1 1 d . . . . .
H116 H 0.398174 0.603290 0.578224 0.103 Uiso 1 1 calc R U . . .
C117 C 0.3705(3) 0.4966(4) 0.57459(15) 0.111(4) Uani 1 1 d . . . . .
H11E H 0.334219 0.516517 0.581778 0.133 Uiso 1 1 calc R U . . .
H11F H 0.386462 0.519407 0.559024 0.133 Uiso 1 1 calc R U . . .
C118 C 0.4395(5) 0.6486(4) 0.38647(17) 0.111(3) Uani 1 1 d . . . . .
H118 H 0.435256 0.647555 0.367285 0.133 Uiso 1 1 calc R U . . .
C119 C 0.4140(5) 0.6014(4) 0.40198(18) 0.132(4) Uani 1 1 d . . . . .
H119 H 0.394316 0.569505 0.393068 0.158 Uiso 1 1 calc R U . . .
C120 C 0.5045(4) 0.5710(4) 0.62129(16) 0.095(3) Uani 1 1 d . . . . .
H120 H 0.521659 0.539417 0.631375 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 1.991(5) . ?
Cu1 N5 2.034(4) 5_676 ?
Cu1 N6 2.047(5) . ?
Cu1 N7 2.103(5) 8_565 ?
Cu2 N4 2.027(5) 4_545 ?
Cu2 N1 2.059(4) . ?
Cu2 N3 2.059(5) . ?
Cu2 N2 2.074(5) . ?
S1 C43 1.748(5) . ?
S1 C87 1.819(6) . ?
S2 C51 1.753(6) . ?
S2 C52 1.827(6) . ?
S3 C48 1.756(6) . ?
S3 C65 1.807(6) . ?
S4 C73 1.761(6) . ?
S4 C97 1.810(7) . ?
S5 C49 1.743(6) . ?
S5 C59 1.796(6) . ?
S6 C64 1.736(6) . ?
S6 C75 1.805(6) . ?
S7 C92 1.770(6) . ?
S7 C113 1.806(7) . ?
S8 C115 1.787(7) . ?
S8 C117 1.866(7) . ?
O1 C19 1.385(6) . ?
O1 C86 1.419(6) . ?
O2 C29 1.400(6) . ?
O2 C86 1.412(7) . ?
O3 C4 1.375(6) . ?
O3 C67 1.421(6) . ?
O4 C20 1.387(6) . ?
O4 C79 1.425(7) . ?
O5 C13 1.392(6) . ?
O5 C71 1.425(7) 2_656 ?
O6 C27 1.392(6) . ?
O6 C77 1.422(7) . ?
O7 C57 1.381(6) . ?
O7 C67 1.430(7) . ?
O8 C31 1.388(6) . ?
O8 C79 1.401(7) . ?
O9 C50 1.398(6) . ?
O9 C77 1.438(7) . ?
O10 C53 1.382(7) . ?
O10 C71 1.419(7) . ?
O11 C38 1.400(6) . ?
O11 C89 1.402(7) . ?
O12 C61 1.399(7) . ?
O12 C89 1.418(7) . ?
O13 C46 1.388(6) . ?
O13 C99 1.411(8) 2_556 ?
O14 C69 1.392(7) . ?
O14 C99 1.411(8) . ?
O15 C76 1.388(7) . ?
O15 C111 1.411(8) . ?
O16 C90 1.391(7) . ?
O16 C111 1.391(8) . ?
N1 C103 1.315(7) . ?
N1 C66 1.339(7) . ?
N2 C56 1.331(7) . ?
N2 C109 1.337(7) . ?
N3 C84 1.274(7) . ?
N3 C118 1.327(9) . ?
N4 C45 1.309(7) . ?
N4 C98 1.329(7) . ?
N5 C82 1.308(7) . ?
N5 C47 1.327(7) . ?
N6 C74 1.329(8) . ?
N6 C78 1.341(8) . ?
N7 C70 1.320(7) . ?
N7 C94 1.336(7) . ?
N8 C112 1.314(8) . ?
N8 C114 1.336(8) . ?
C1 C5 1.380(7) . ?
C1 C11 1.396(7) . ?
C1 H1 0.9300 . ?
C2 C16 1.385(7) . ?
C2 C20 1.399(7) . ?
C2 C17 1.522(7) . ?
C3 C29 1.370(7) . ?
C3 C14 1.381(7) . ?
C3 C28 1.526(7) . ?
C4 C39 1.376(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.496(7) . ?
C6 C83 1.521(7) . ?
C6 C23 1.525(7) . ?
C6 H6 0.9800 . ?
C7 C27 1.369(7) . ?
C7 C14 1.401(7) . ?
C7 C10 1.522(7) . ?
C8 C26 1.384(7) . ?
C8 C50 1.400(7) . ?
C8 C10 1.519(7) . ?
C9 C16 1.383(7) . ?
C9 C19 1.405(7) . ?
C9 C28 1.525(7) . ?
C10 C63 1.503(7) . ?
C10 H10 0.9800 . ?
C11 C31 1.387(7) . ?
C11 C17 1.509(8) . ?
C12 C25 1.379(7) . ?
C12 C15 1.386(8) . ?
C12 H12 0.9300 . ?
C13 C25 1.387(7) . ?
C13 C21 1.387(8) . ?
C14 H14 0.9300 . ?
C15 C38 1.416(8) . ?
C15 C62 1.505(8) . ?
C16 H16 0.9300 . ?
C17 C68 1.519(7) . ?
C17 H17 0.9800 . ?
C18 C69 1.387(8) . ?
C18 C32 1.391(8) . ?
C18 C42 1.535(7) 2_556 ?
C19 C34 1.396(8) . ?
C20 C34 1.357(7) . ?
C21 C38 1.366(8) . ?
C21 C59 1.509(7) . ?
C22 C41 1.375(7) . ?
C22 C24 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C26 1.386(7) . ?
C23 C57 1.397(7) . ?
C24 C53 1.386(8) . ?
C24 C40 1.513(7) . ?
C25 C40 1.513(7) 2_656 ?
C26 H26 0.9300 . ?
C27 C33 1.375(7) . ?
C28 C81 1.544(7) . ?
C28 H28 0.9800 . ?
C29 C33 1.398(7) . ?
C30 C35 1.385(7) . ?
C30 C76 1.392(8) . ?
C30 C60 1.530(8) . ?
C31 C39 1.395(8) . ?
C32 C37 1.383(8) . ?
C32 H32 0.9300 . ?
C33 C52 1.483(7) . ?
C34 C87 1.495(7) . ?
C35 C36 1.399(7) . ?
C35 H35 0.9300 . ?
C36 C46 1.384(8) . ?
C36 C42 1.515(8) . ?
C37 C90 1.391(8) . ?
C37 C60 1.515(8) . ?
C39 C65 1.500(7) . ?
C40 C106 1.532(8) . ?
C40 H40 0.9800 . ?
C41 C61 1.394(8) . ?
C41 C62 1.505(8) . ?
C42 C93 1.516(8) . ?
C42 H42 0.9800 . ?
C43 C80 1.384(8) . ?
C43 C88 1.391(8) . ?
C44 C50 1.363(8) . ?
C44 C57 1.390(7) . ?
C44 C75 1.509(7) . ?
C45 C58 1.379(8) . ?
C45 H45 0.9300 . ?
C46 C85 1.369(8) . ?
C47 C88 1.367(8) . ?
C47 H47 0.9300 . ?
C48 C110 1.352(8) . ?
C48 C58 1.385(7) . ?
C49 C54 1.387(7) . ?
C49 C108 1.395(8) . ?
C51 C100 1.357(8) . ?
C51 C101 1.365(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C55 1.377(8) . ?
C54 C56 1.352(8) . ?
C54 H54 0.9300 . ?
C55 C61 1.373(8) . ?
C55 C97 1.506(8) . ?
C56 H56 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C107 1.531(9) . ?
C60 H60 0.9800 . ?
C62 C104 1.510(8) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C72 1.375(8) . ?
C64 C91 1.381(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C100 1.367(8) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C102 1.401(8) . ?
C70 C91 1.367(8) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C94 1.370(8) . ?
C72 H72 0.9300 . ?
C73 C95 1.366(8) . ?
C73 C96 1.396(9) . ?
C74 C95 1.380(9) . ?
C74 H74 0.9300 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C85 1.359(8) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C96 1.362(9) . ?
C78 H78 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C82 1.388(8) . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C105 1.372(9) . ?
C84 H84 0.9300 . ?
C85 C113 1.521(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88 0.9300 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C102 1.385(9) . ?
C91 H91 0.9300 . ?
C92 C105 1.313(8) . ?
C92 C119 1.353(10) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C110 1.383(8) . ?
C98 H98 0.9300 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H100 0.9300 . ?
C101 C103 1.388(8) . ?
C101 H101 0.9300 . ?
C102 C117 1.667(10) . ?
C103 H103 0.9300 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 H105 0.9300 . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C108 C109 1.350(8) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C116 1.407(10) . ?
C112 H112 0.9300 . ?
C113 H11C 0.9700 . ?
C113 H11D 0.9700 . ?
C114 C120 1.347(9) . ?
C114 H114 0.9300 . ?
C115 C120 1.334(9) . ?
C115 C116 1.384(9) . ?
C116 H116 0.9300 . ?
C117 H11E 0.9700 . ?
C117 H11F 0.9700 . ?
C118 C119 1.400(10) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?

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
N8 Cu1 N5 125.0(2) . 5_676 ?
N8 Cu1 N6 118.2(2) . . ?
N5 Cu1 N6 100.2(2) 5_676 . ?
N8 Cu1 N7 94.0(2) . 8_565 ?
N5 Cu1 N7 109.7(2) 5_676 8_565 ?
N6 Cu1 N7 109.0(2) . 8_565 ?
N4 Cu2 N1 116.0(2) 4_545 . ?
N4 Cu2 N3 109.1(2) 4_545 . ?
N1 Cu2 N3 107.4(2) . . ?
N4 Cu2 N2 108.97(19) 4_545 . ?
N1 Cu2 N2 105.02(18) . . ?
N3 Cu2 N2 110.2(2) . . ?
C43 S1 C87 103.7(3) . . ?
C51 S2 C52 99.3(3) . . ?
C48 S3 C65 101.1(3) . . ?
C73 S4 C97 103.7(3) . . ?
C49 S5 C59 102.4(3) . . ?
C64 S6 C75 104.1(3) . . ?
C92 S7 C113 100.7(3) . . ?
C115 S8 C117 98.3(4) . . ?
C19 O1 C86 117.2(4) . . ?
C29 O2 C86 115.0(4) . . ?
C4 O3 C67 116.6(4) . . ?
C20 O4 C79 117.0(4) . . ?
C13 O5 C71 116.0(4) . 2_656 ?
C27 O6 C77 114.8(4) . . ?
C57 O7 C67 114.0(4) . . ?
C31 O8 C79 117.3(4) . . ?
C50 O9 C77 114.4(4) . . ?
C53 O10 C71 116.1(5) . . ?
C38 O11 C89 116.7(4) . . ?
C61 O12 C89 115.2(4) . . ?
C46 O13 C99 114.8(5) . 2_556 ?
C69 O14 C99 116.2(5) . . ?
C76 O15 C111 114.7(5) . . ?
C90 O16 C111 115.4(5) . . ?
C103 N1 C66 116.4(5) . . ?
C103 N1 Cu2 114.6(4) . . ?
C66 N1 Cu2 128.5(4) . . ?
C56 N2 C109 113.9(5) . . ?
C56 N2 Cu2 118.8(4) . . ?
C109 N2 Cu2 127.0(4) . . ?
C84 N3 C118 113.1(6) . . ?
C84 N3 Cu2 128.6(4) . . ?
C118 N3 Cu2 118.1(5) . . ?
C45 N4 C98 116.6(5) . . ?
C45 N4 Cu2 127.4(4) . 4 ?
C98 N4 Cu2 116.0(4) . 4 ?
C82 N5 C47 116.0(5) . . ?
C82 N5 Cu1 120.2(4) . 5_676 ?
C47 N5 Cu1 122.8(4) . 5_676 ?
C74 N6 C78 115.0(6) . . ?
C74 N6 Cu1 125.3(5) . . ?
C78 N6 Cu1 117.3(5) . . ?
C70 N7 C94 115.4(5) . . ?
C70 N7 Cu1 118.2(4) . 8_564 ?
C94 N7 Cu1 117.8(4) . 8_564 ?
C112 N8 C114 116.3(6) . . ?
C112 N8 Cu1 121.0(5) . . ?
C114 N8 Cu1 120.6(5) . . ?
C5 C1 C11 122.8(5) . . ?
C5 C1 H1 118.6 . . ?
C11 C1 H1 118.6 . . ?
C16 C2 C20 117.6(5) . . ?
C16 C2 C17 121.9(5) . . ?
C20 C2 C17 120.3(5) . . ?
C29 C3 C14 118.6(5) . . ?
C29 C3 C28 118.9(5) . . ?
C14 C3 C28 122.4(4) . . ?
O3 C4 C39 117.6(5) . . ?
O3 C4 C5 120.4(5) . . ?
C39 C4 C5 122.0(5) . . ?
C1 C5 C4 117.4(5) . . ?
C1 C5 C6 122.2(5) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C83 113.9(5) . . ?
C5 C6 C23 108.4(4) . . ?
C83 C6 C23 113.1(4) . . ?
C5 C6 H6 107.0 . . ?
C83 C6 H6 107.0 . . ?
C23 C6 H6 107.0 . . ?
C27 C7 C14 117.6(5) . . ?
C27 C7 C10 120.7(5) . . ?
C14 C7 C10 121.7(5) . . ?
C26 C8 C50 116.8(5) . . ?
C26 C8 C10 122.3(5) . . ?
C50 C8 C10 120.9(5) . . ?
C16 C9 C19 116.6(5) . . ?
C16 C9 C28 123.8(5) . . ?
C19 C9 C28 119.5(5) . . ?
C63 C10 C8 112.4(4) . . ?
C63 C10 C7 113.8(5) . . ?
C8 C10 C7 109.1(4) . . ?
C63 C10 H10 107.1 . . ?
C8 C10 H10 107.1 . . ?
C7 C10 H10 107.1 . . ?
C31 C11 C1 117.8(5) . . ?
C31 C11 C17 120.0(5) . . ?
C1 C11 C17 122.2(5) . . ?
C25 C12 C15 123.0(5) . . ?
C25 C12 H12 118.5 . . ?
C15 C12 H12 118.5 . . ?
C25 C13 C21 122.0(5) . . ?
C25 C13 O5 121.2(5) . . ?
C21 C13 O5 116.7(5) . . ?
C3 C14 C7 121.2(5) . . ?
C3 C14 H14 119.4 . . ?
C7 C14 H14 119.4 . . ?
C12 C15 C38 116.4(5) . . ?
C12 C15 C62 122.7(5) . . ?
C38 C15 C62 120.8(5) . . ?
C9 C16 C2 122.9(5) . . ?
C9 C16 H16 118.6 . . ?
C2 C16 H16 118.6 . . ?
C11 C17 C68 114.3(5) . . ?
C11 C17 C2 107.5(4) . . ?
C68 C17 C2 114.3(5) . . ?
C11 C17 H17 106.8 . . ?
C68 C17 H17 106.8 . . ?
C2 C17 H17 106.8 . . ?
C69 C18 C32 118.7(5) . . ?
C69 C18 C42 119.9(5) . 2_556 ?
C32 C18 C42 121.2(5) . 2_556 ?
O1 C19 C34 117.5(5) . . ?
O1 C19 C9 120.1(5) . . ?
C34 C19 C9 122.2(5) . . ?
C34 C20 O4 118.0(5) . . ?
C34 C20 C2 122.4(5) . . ?
O4 C20 C2 119.5(5) . . ?
C38 C21 C13 118.2(5) . . ?
C38 C21 C59 120.4(5) . . ?
C13 C21 C59 121.4(5) . . ?
C41 C22 C24 123.2(5) . . ?
C41 C22 H22 118.4 . . ?
C24 C22 H22 118.4 . . ?
C26 C23 C57 117.2(5) . . ?
C26 C23 C6 122.4(5) . . ?
C57 C23 C6 120.3(5) . . ?
C22 C24 C53 117.5(5) . . ?
C22 C24 C40 122.1(5) . . ?
C53 C24 C40 120.2(5) . . ?
C12 C25 C13 117.9(5) . . ?
C12 C25 C40 122.3(5) . 2_656 ?
C13 C25 C40 119.8(5) . 2_656 ?
C8 C26 C23 122.7(5) . . ?
C8 C26 H26 118.7 . . ?
C23 C26 H26 118.7 . . ?
C7 C27 C33 123.5(5) . . ?
C7 C27 O6 120.3(5) . . ?
C33 C27 O6 116.1(4) . . ?
C9 C28 C3 107.6(4) . . ?
C9 C28 C81 113.8(4) . . ?
C3 C28 C81 113.0(4) . . ?
C9 C28 H28 107.4 . . ?
C3 C28 H28 107.4 . . ?
C81 C28 H28 107.4 . . ?
C3 C29 C33 122.3(5) . . ?
C3 C29 O2 120.6(5) . . ?
C33 C29 O2 117.1(4) . . ?
C35 C30 C76 117.5(5) . . ?
C35 C30 C60 121.9(5) . . ?
C76 C30 C60 120.6(5) . . ?
C11 C31 O8 120.1(5) . . ?
C11 C31 C39 121.0(5) . . ?
O8 C31 C39 118.8(5) . . ?
C37 C32 C18 121.5(6) . . ?
C37 C32 H32 119.2 . . ?
C18 C32 H32 119.2 . . ?
C27 C33 C29 116.8(5) . . ?
C27 C33 C52 122.2(5) . . ?
C29 C33 C52 120.8(5) . . ?
C20 C34 C19 118.2(5) . . ?
C20 C34 C87 122.9(5) . . ?
C19 C34 C87 119.0(5) . . ?
C30 C35 C36 122.3(5) . . ?
C30 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C46 C36 C35 116.6(5) . . ?
C46 C36 C42 121.2(5) . . ?
C35 C36 C42 122.1(5) . . ?
C32 C37 C90 117.8(6) . . ?
C32 C37 C60 122.7(5) . . ?
C90 C37 C60 119.5(5) . . ?
C21 C38 O11 118.8(5) . . ?
C21 C38 C15 122.4(5) . . ?
O11 C38 C15 118.5(5) . . ?
C4 C39 C31 119.0(5) . . ?
C4 C39 C65 120.8(5) . . ?
C31 C39 C65 120.1(5) . . ?
C25 C40 C24 109.1(4) 2_656 . ?
C25 C40 C106 114.2(5) 2_656 . ?
C24 C40 C106 113.9(5) . . ?
C25 C40 H40 106.3 2_656 . ?
C24 C40 H40 106.3 . . ?
C106 C40 H40 106.3 . . ?
C22 C41 C61 116.6(5) . . ?
C22 C41 C62 122.9(6) . . ?
C61 C41 C62 120.4(5) . . ?
C36 C42 C93 114.2(5) . . ?
C36 C42 C18 107.7(5) . 2_556 ?
C93 C42 C18 113.1(5) . 2_556 ?
C36 C42 H42 107.1 . . ?
C93 C42 H42 107.1 . . ?
C18 C42 H42 107.1 2_556 . ?
C80 C43 C88 117.8(5) . . ?
C80 C43 S1 125.2(5) . . ?
C88 C43 S1 117.0(5) . . ?
C50 C44 C57 117.2(5) . . ?
C50 C44 C75 121.9(5) . . ?
C57 C44 C75 120.6(5) . . ?
N4 C45 C58 124.9(6) . . ?
N4 C45 H45 117.6 . . ?
C58 C45 H45 117.6 . . ?
C85 C46 C36 122.6(5) . . ?
C85 C46 O13 118.5(6) . . ?
C36 C46 O13 118.9(6) . . ?
N5 C47 C88 125.4(6) . . ?
N5 C47 H47 117.3 . . ?
C88 C47 H47 117.3 . . ?
C110 C48 C58 117.8(5) . . ?
C110 C48 S3 123.3(4) . . ?
C58 C48 S3 118.9(5) . . ?
C54 C49 C108 115.9(5) . . ?
C54 C49 S5 125.1(4) . . ?
C108 C49 S5 118.9(4) . . ?
C44 C50 O9 118.1(5) . . ?
C44 C50 C8 123.5(5) . . ?
O9 C50 C8 118.4(5) . . ?
C100 C51 C101 116.7(5) . . ?
C100 C51 S2 119.9(5) . . ?
C101 C51 S2 123.4(5) . . ?
C33 C52 S2 110.4(4) . . ?
C33 C52 H52A 109.6 . . ?
S2 C52 H52A 109.6 . . ?
C33 C52 H52B 109.6 . . ?
S2 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C55 C53 O10 118.1(5) . . ?
C55 C53 C24 121.7(6) . . ?
O10 C53 C24 120.1(5) . . ?
C56 C54 C49 120.1(6) . . ?
C56 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
C61 C55 C53 118.2(6) . . ?
C61 C55 C97 123.1(5) . . ?
C53 C55 C97 118.7(6) . . ?
N2 C56 C54 125.0(6) . . ?
N2 C56 H56 117.5 . . ?
C54 C56 H56 117.5 . . ?
O7 C57 C44 117.5(5) . . ?
O7 C57 C23 119.9(5) . . ?
C44 C57 C23 122.5(5) . . ?
C45 C58 C48 117.9(6) . . ?
C45 C58 H58 121.0 . . ?
C48 C58 H58 121.0 . . ?
C21 C59 S5 110.6(4) . . ?
C21 C59 H59A 109.5 . . ?
S5 C59 H59A 109.5 . . ?
C21 C59 H59B 109.5 . . ?
S5 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C37 C60 C30 109.5(5) . . ?
C37 C60 C107 113.7(5) . . ?
C30 C60 C107 112.4(5) . . ?
C37 C60 H60 107.0 . . ?
C30 C60 H60 107.0 . . ?
C107 C60 H60 107.0 . . ?
C55 C61 C41 122.6(6) . . ?
C55 C61 O12 117.2(6) . . ?
C41 C61 O12 120.1(6) . . ?
C15 C62 C41 107.6(4) . . ?
C15 C62 C104 113.3(5) . . ?
C41 C62 C104 115.1(5) . . ?
C15 C62 H62 106.8 . . ?
C41 C62 H62 106.8 . . ?
C104 C62 H62 106.8 . . ?
C10 C63 H63A 109.5 . . ?
C10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C64 C91 116.9(5) . . ?
C72 C64 S6 125.9(5) . . ?
C91 C64 S6 117.0(4) . . ?
C39 C65 S3 109.4(4) . . ?
C39 C65 H65A 109.8 . . ?
S3 C65 H65A 109.8 . . ?
C39 C65 H65B 109.8 . . ?
S3 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
N1 C66 C100 123.3(6) . . ?
N1 C66 H66 118.4 . . ?
C100 C66 H66 118.4 . . ?
O3 C67 O7 110.6(5) . . ?
O3 C67 H67A 109.5 . . ?
O7 C67 H67A 109.5 . . ?
O3 C67 H67B 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C17 C68 H68A 109.5 . . ?
C17 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C17 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C18 C69 O14 120.5(5) . . ?
C18 C69 C102 122.0(6) . . ?
O14 C69 C102 117.5(6) . . ?
N7 C70 C91 124.2(6) . . ?
N7 C70 H70 117.9 . . ?
C91 C70 H70 117.9 . . ?
O10 C71 O5 111.4(5) . 2_656 ?
O10 C71 H71A 109.3 . . ?
O5 C71 H71A 109.3 2_656 . ?
O10 C71 H71B 109.3 . . ?
O5 C71 H71B 109.3 2_656 . ?
H71A C71 H71B 108.0 . . ?
C94 C72 C64 118.8(6) . . ?
C94 C72 H72 120.6 . . ?
C64 C72 H72 120.6 . . ?
C95 C73 C96 118.5(6) . . ?
C95 C73 S4 117.5(5) . . ?
C96 C73 S4 124.0(5) . . ?
N6 C74 C95 125.2(6) . . ?
N6 C74 H74 117.4 . . ?
C95 C74 H74 117.4 . . ?
C44 C75 S6 109.4(4) . . ?
C44 C75 H75A 109.8 . . ?
S6 C75 H75A 109.8 . . ?
C44 C75 H75B 109.8 . . ?
S6 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
C85 C76 O15 118.9(6) . . ?
C85 C76 C30 121.8(6) . . ?
O15 C76 C30 119.2(6) . . ?
O6 C77 O9 110.1(5) . . ?
O6 C77 H77A 109.6 . . ?
O9 C77 H77A 109.6 . . ?
O6 C77 H77B 109.6 . . ?
O9 C77 H77B 109.6 . . ?
H77A C77 H77B 108.2 . . ?
N6 C78 C96 124.8(7) . . ?
N6 C78 H78 117.6 . . ?
C96 C78 H78 117.6 . . ?
O8 C79 O4 113.7(5) . . ?
O8 C79 H79A 108.8 . . ?
O4 C79 H79A 108.8 . . ?
O8 C79 H79B 108.8 . . ?
O4 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C43 C80 C82 118.3(6) . . ?
C43 C80 H80 120.8 . . ?
C82 C80 H80 120.8 . . ?
C28 C81 H81A 109.5 . . ?
C28 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C28 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N5 C82 C80 124.6(6) . . ?
N5 C82 H82 117.7 . . ?
C80 C82 H82 117.7 . . ?
C6 C83 H83A 109.5 . . ?
C6 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C6 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N3 C84 C105 125.9(6) . . ?
N3 C84 H84 117.0 . . ?
C105 C84 H84 117.0 . . ?
C76 C85 C46 119.1(6) . . ?
C76 C85 C113 121.6(6) . . ?
C46 C85 C113 119.3(6) . . ?
O2 C86 O1 112.6(5) . . ?
O2 C86 H86A 109.1 . . ?
O1 C86 H86A 109.1 . . ?
O2 C86 H86B 109.1 . . ?
O1 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C34 C87 S1 108.1(4) . . ?
C34 C87 H87A 110.1 . . ?
S1 C87 H87A 110.1 . . ?
C34 C87 H87B 110.1 . . ?
S1 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C47 C88 C43 117.9(6) . . ?
C47 C88 H88 121.0 . . ?
C43 C88 H88 121.0 . . ?
O11 C89 O12 113.0(6) . . ?
O11 C89 H89A 109.0 . . ?
O12 C89 H89A 109.0 . . ?
O11 C89 H89B 109.0 . . ?
O12 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C102 C90 O16 116.3(6) . . ?
C102 C90 C37 123.3(6) . . ?
O16 C90 C37 120.4(6) . . ?
C70 C91 C64 119.9(5) . . ?
C70 C91 H91 120.1 . . ?
C64 C91 H91 120.1 . . ?
C105 C92 C119 114.7(6) . . ?
C105 C92 S7 121.8(5) . . ?
C119 C92 S7 122.4(5) . . ?
C42 C93 H93A 109.5 . . ?
C42 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C42 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N7 C94 C72 124.8(5) . . ?
N7 C94 H94 117.6 . . ?
C72 C94 H94 117.6 . . ?
C73 C95 C74 118.1(7) . . ?
C73 C95 H95 121.0 . . ?
C74 C95 H95 121.0 . . ?
C78 C96 C73 118.3(7) . . ?
C78 C96 H96 120.9 . . ?
C73 C96 H96 120.9 . . ?
C55 C97 S4 109.1(4) . . ?
C55 C97 H97A 109.9 . . ?
S4 C97 H97A 109.9 . . ?
C55 C97 H97B 109.9 . . ?
S4 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
N4 C98 C110 122.6(6) . . ?
N4 C98 H98 118.7 . . ?
C110 C98 H98 118.7 . . ?
O14 C99 O13 112.7(6) . 2_556 ?
O14 C99 H99A 109.1 . . ?
O13 C99 H99A 109.1 2_556 . ?
O14 C99 H99B 109.1 . . ?
O13 C99 H99B 109.1 2_556 . ?
H99A C99 H99B 107.8 . . ?
C51 C100 C66 120.5(6) . . ?
C51 C100 H100 119.8 . . ?
C66 C100 H100 119.8 . . ?
C51 C101 C103 120.1(6) . . ?
C51 C101 H101 119.9 . . ?
C103 C101 H101 119.9 . . ?
C90 C102 C69 116.7(6) . . ?
C90 C102 C117 120.3(6) . . ?
C69 C102 C117 122.1(6) . . ?
N1 C103 C101 122.9(6) . . ?
N1 C103 H103 118.5 . . ?
C101 C103 H103 118.5 . . ?
C62 C104 H10A 109.5 . . ?
C62 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C62 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C92 C105 C84 121.3(6) . . ?
C92 C105 H105 119.3 . . ?
C84 C105 H105 119.3 . . ?
C40 C106 H10D 109.5 . . ?
C40 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C40 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C60 C107 H10G 109.5 . . ?
C60 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C60 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C109 C108 C49 118.7(6) . . ?
C109 C108 H108 120.6 . . ?
C49 C108 H108 120.6 . . ?
N2 C109 C108 126.2(6) . . ?
N2 C109 H109 116.9 . . ?
C108 C109 H109 116.9 . . ?
C48 C110 C98 120.2(6) . . ?
C48 C110 H110 119.9 . . ?
C98 C110 H110 119.9 . . ?
O16 C111 O15 112.5(7) . . ?
O16 C111 H11A 109.1 . . ?
O15 C111 H11A 109.1 . . ?
O16 C111 H11B 109.1 . . ?
O15 C111 H11B 109.1 . . ?
H11A C111 H11B 107.8 . . ?
N8 C112 C116 123.0(7) . . ?
N8 C112 H112 118.5 . . ?
C116 C112 H112 118.5 . . ?
C85 C113 S7 112.2(5) . . ?
C85 C113 H11C 109.2 . . ?
S7 C113 H11C 109.2 . . ?
C85 C113 H11D 109.2 . . ?
S7 C113 H11D 109.2 . . ?
H11C C113 H11D 107.9 . . ?
N8 C114 C120 124.3(7) . . ?
N8 C114 H114 117.8 . . ?
C120 C114 H114 117.8 . . ?
C120 C115 C116 119.0(6) . . ?
C120 C115 S8 117.1(6) . . ?
C116 C115 S8 123.7(5) . . ?
C115 C116 C112 117.4(6) . . ?
C115 C116 H116 121.3 . . ?
C112 C116 H116 121.3 . . ?
C102 C117 S8 99.2(6) . . ?
C102 C117 H11E 111.9 . . ?
S8 C117 H11E 111.9 . . ?
C102 C117 H11F 111.9 . . ?
S8 C117 H11F 111.9 . . ?
H11E C117 H11F 109.6 . . ?
N3 C118 C119 123.3(8) . . ?
N3 C118 H118 118.3 . . ?
C119 C118 H118 118.3 . . ?
C92 C119 C118 119.9(8) . . ?
C92 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
C115 C120 C114 119.8(7) . . ?
C115 C120 H120 120.1 . . ?
C114 C120 H120 120.1 . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 2048220'
loop_
_audit_author_name
_audit_author_address
'Jia-Hui Li'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_compound-3          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C88 Check 
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C87 Check
RESPONSE: The hydrogen atoms of free methanol molecules could not be located. 
;
_vrf_PLAT990_compound-3          
; 
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: The problem come from the PLATON/SQUEEZE. 
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C103 H115 Cd2 N10 O28 S4'
_chemical_formula_sum            'C103 H115 Cd2 N10 O28 S4'
_chemical_formula_weight         2294.18

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

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

_cell_length_a                   28.6962(18)
_cell_length_b                   16.3215(10)
_cell_length_c                   20.5240(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9612.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10182
_cell_measurement_theta_min      3.6630
_cell_measurement_theta_max      26.0230

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             4220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44370
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         29.295
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             20888
_reflns_number_gt                14993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.696
_reflns_Friedel_fraction_full    0.892

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20888
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_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 0.16842(2) -0.54910(3) 0.15689(2) 0.03087(12) Uani 1 1 d . . . . .
Cd2 Cd 0.07796(2) -0.51397(4) 0.29652(2) 0.04498(15) Uani 1 1 d . . . . .
C1 C 0.2703(2) 0.1184(4) 0.2255(4) 0.0419(17) Uani 1 1 d . . . . .
C2 C 0.2515(3) 0.0407(5) 0.2371(4) 0.0481(19) Uani 1 1 d . . . . .
C3 C 0.2364(3) -0.0086(5) 0.1870(5) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.2426(3) 0.0187(5) 0.1216(5) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.2618(2) 0.0962(5) 0.1078(4) 0.0450(18) Uani 1 1 d . . . . .
C6 C 0.2751(2) 0.1434(4) 0.1597(4) 0.0428(15) Uani 1 1 d . . . . .
H6 H 0.288004 0.194633 0.151309 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3143(3) 0.0886(4) 0.0135(3) 0.0413(16) Uani 1 1 d . . . . .
C8 C 0.3171(3) 0.0097(5) -0.0121(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.3599(3) -0.0238(5) -0.0326(4) 0.0482(19) Uani 1 1 d . . . . .
C10 C 0.3988(3) 0.0235(5) -0.0254(4) 0.0482(19) Uani 1 1 d . . . . .
C11 C 0.3986(3) 0.1018(5) 0.0013(4) 0.0451(17) Uani 1 1 d . . . . .
C12 C 0.3554(3) 0.1326(5) 0.0200(4) 0.0453(18) Uani 1 1 d . . . . .
H12 H 0.353981 0.185021 0.037710 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4633(2) 0.1244(5) 0.0763(4) 0.0483(18) Uani 1 1 d . . . . .
C14 C 0.4896(3) 0.0531(5) 0.0833(4) 0.0479(19) Uani 1 1 d . . . . .
C15 C 0.5050(3) 0.0255(5) 0.1440(4) 0.0466(19) Uani 1 1 d . . . . .
C16 C 0.4967(3) 0.0736(5) 0.1979(4) 0.0490(19) Uani 1 1 d . . . . .
C17 C 0.4714(2) 0.1474(5) 0.1937(4) 0.0457(18) Uani 1 1 d . . . . .
C18 C 0.4558(2) 0.1694(5) 0.1336(4) 0.0473(18) Uani 1 1 d . . . . .
H18 H 0.438848 0.217761 0.130238 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4247(3) 0.0969(5) 0.3322(4) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.3869(3) 0.0594(5) 0.3638(4) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.3422(3) 0.0830(5) 0.3447(4) 0.0508(19) Uani 1 1 d . . . . .
C23 C 0.3353(2) 0.1455(4) 0.3003(4) 0.0452(17) Uani 1 1 d . . . . .
C24 C 0.3736(3) 0.1833(4) 0.2722(4) 0.0463(18) Uani 1 1 d . . . . .
H24 H 0.368705 0.225239 0.242374 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2607(3) -0.0769(5) 0.0370(5) 0.063(2) Uani 1 1 d . . . . .
H25A H 0.247476 -0.129260 0.024478 0.076 Uiso 1 1 calc R U . . .
H25B H 0.286838 -0.087658 0.065720 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2676(3) 0.1212(5) 0.0369(4) 0.0485(19) Uani 1 1 d . . . . .
H26 H 0.243213 0.093300 0.011808 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2620(3) 0.2131(5) 0.0255(4) 0.061(2) Uani 1 1 d . . . . .
H27A H 0.232032 0.230466 0.041095 0.091 Uiso 1 1 calc R U . . .
H27B H 0.286000 0.242044 0.048562 0.091 Uiso 1 1 calc R U . . .
H27C H 0.264433 0.224537 -0.020222 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4691(3) -0.0469(5) 0.0003(5) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.485391 -0.092931 -0.019069 0.072 Uiso 1 1 calc R U . . .
H28B H 0.449068 -0.068045 0.034436 0.072 Uiso 1 1 calc R U . . .
C29 C 0.4438(3) 0.1500(5) 0.0113(4) 0.0502(19) Uani 1 1 d . . . . .
H29 H 0.465767 0.131166 -0.022004 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4379(3) 0.2424(5) 0.0016(5) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.425281 0.252723 -0.040996 0.098 Uiso 1 1 calc R U . . .
H30B H 0.417002 0.263582 0.034009 0.098 Uiso 1 1 calc R U . . .
H30C H 0.467612 0.268837 0.005555 0.098 Uiso 1 1 calc R U . . .
C31 C 0.4898(4) 0.0151(6) 0.3059(5) 0.066(2) Uani 1 1 d . . . . .
H31A H 0.508855 -0.022660 0.330859 0.079 Uiso 1 1 calc R U . . .
H31B H 0.465325 -0.016450 0.285064 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4611(3) 0.1976(5) 0.2548(4) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.487538 0.190670 0.284487 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4561(3) 0.2877(5) 0.2414(5) 0.068(3) Uani 1 1 d . . . . .
H33A H 0.483883 0.307724 0.220832 0.101 Uiso 1 1 calc R U . . .
H33B H 0.429890 0.296660 0.213235 0.101 Uiso 1 1 calc R U . . .
H33C H 0.451291 0.316342 0.281748 0.101 Uiso 1 1 calc R U . . .
C34 C 0.2808(3) -0.0144(6) 0.3365(5) 0.066(3) Uani 1 1 d . . . . .
H34A H 0.302832 -0.039318 0.306620 0.080 Uiso 1 1 calc R U . . .
H34B H 0.269589 -0.057216 0.365276 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2852(2) 0.1704(4) 0.2811(4) 0.0455(18) Uani 1 1 d . . . . .
H35 H 0.265107 0.155973 0.317984 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2807(3) 0.2634(5) 0.2717(5) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.291232 0.290977 0.310283 0.092 Uiso 1 1 calc R U . . .
H36B H 0.299476 0.280135 0.235269 0.092 Uiso 1 1 calc R U . . .
H36C H 0.248750 0.277183 0.263529 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5276(2) -0.0580(4) 0.1519(6) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.518099 -0.092817 0.115985 0.068 Uiso 1 1 calc R U . . .
H37B H 0.516385 -0.082817 0.191897 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3632(3) -0.1094(5) -0.0581(4) 0.056(2) Uani 1 1 d . . . . .
H38A H 0.334657 -0.138737 -0.048229 0.067 Uiso 1 1 calc R U . . .
H38B H 0.388806 -0.137645 -0.036962 0.067 Uiso 1 1 calc R U . . .
C39 C 0.2138(3) -0.0914(5) 0.1988(5) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.193005 -0.105074 0.163152 0.076 Uiso 1 1 calc R U . . .
H39B H 0.196001 -0.090561 0.238903 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3935(4) 0.0032(6) 0.4218(5) 0.073(3) Uani 1 1 d . . . . .
H40A H 0.365803 0.005044 0.448852 0.087 Uiso 1 1 calc R U . . .
H40B H 0.419516 0.022754 0.447725 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6062(2) -0.1568(4) 0.1543(4) 0.0446(15) Uani 1 1 d . . . . .
C42 C 0.6529(2) -0.1742(4) 0.1601(5) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.674452 -0.132018 0.164712 0.066 Uiso 1 1 calc R U . . .
C43 C 0.1983(3) -0.5556(4) 0.2874(3) 0.0373(18) Uani 1 1 d . . . . .
C44 C 0.5931(2) -0.3014(4) 0.1477(4) 0.0493(18) Uani 1 1 d . . . . .
H44 H 0.572047 -0.344406 0.143677 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5760(2) -0.2226(4) 0.1475(5) 0.051(2) Uani 1 1 d . . . . .
H45 H 0.544150 -0.213462 0.142813 0.061 Uiso 1 1 calc R U . . .
C46 C 0.4110(4) -0.1512(6) 0.4728(6) 0.076(3) Uani 1 1 d . . . . .
C47 C 0.4314(5) -0.2277(7) 0.4759(7) 0.099(4) Uani 1 1 d . . . . .
H47 H 0.443062 -0.251024 0.437922 0.119 Uiso 1 1 calc R U . . .
C48 C 0.4348(5) -0.2702(9) 0.5332(8) 0.099(4) Uani 1 1 d . . . . .
H48 H 0.445482 -0.323988 0.532166 0.119 Uiso 1 1 calc R U . . .
C49 C 0.4075(5) -0.1642(8) 0.5877(6) 0.102(4) Uani 1 1 d . . . . .
H49 H 0.401025 -0.139795 0.627660 0.122 Uiso 1 1 calc R U . . .
C50 C 0.3990(4) -0.1189(7) 0.5328(5) 0.082(3) Uani 1 1 d . . . . .
H50 H 0.385262 -0.067435 0.535803 0.098 Uiso 1 1 calc R U . . .
C51 C 0.2329(3) -0.2608(5) 0.1894(4) 0.055(2) Uani 1 1 d . . . . .
C52 C 0.2598(3) -0.3281(5) 0.1902(6) 0.075(3) Uani 1 1 d . . . . .
H52 H 0.291422 -0.323212 0.199173 0.090 Uiso 1 1 calc R U . . .
C53 C 0.2412(3) -0.4039(5) 0.1780(5) 0.070(3) Uani 1 1 d . . . . .
H53 H 0.260691 -0.449341 0.178892 0.084 Uiso 1 1 calc R U . . .
C54 C 0.1700(2) -0.3492(4) 0.1638(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.138458 -0.354486 0.154014 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1871(3) -0.2717(5) 0.1764(5) 0.068(3) Uani 1 1 d . . . . .
H55 H 0.167079 -0.226938 0.176033 0.081 Uiso 1 1 calc R U . . .
C56 C 0.0512(3) -0.4894(4) 0.1674(4) 0.0427(18) Uani 1 1 d . . . . .
C57 C 0.0286(3) -0.4807(5) 0.1006(3) 0.0384(16) Uani 1 1 d . . . . .
C58 C -0.0177(3) -0.4624(5) 0.0957(4) 0.050(2) Uani 1 1 d . . . . .
H58 H -0.034930 -0.452655 0.133225 0.060 Uiso 1 1 calc R U . . .
C59 C -0.0390(3) -0.4580(5) 0.0356(4) 0.052(2) Uani 1 1 d . . . . .
H59 H -0.070351 -0.443789 0.032831 0.063 Uiso 1 1 calc R U . . .
C60 C -0.0144(3) -0.4746(5) -0.0198(4) 0.0478(19) Uani 1 1 d . . . . .
C61 C 0.0329(3) -0.4926(6) -0.0145(4) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.050048 -0.503403 -0.051994 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0545(3) -0.4946(6) 0.0449(4) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.086223 -0.505257 0.047853 0.060 Uiso 1 1 calc R U . . .
C63 C 0.2209(3) -0.5551(4) 0.3521(3) 0.0360(16) Uani 1 1 d . . . . .
C64 C 0.1949(3) -0.5645(5) 0.4087(4) 0.0467(19) Uani 1 1 d . . . . .
H64 H 0.162627 -0.569112 0.406067 0.056 Uiso 1 1 calc R U . . .
C65 C 0.2168(3) -0.5672(5) 0.4698(4) 0.051(2) Uani 1 1 d . . . . .
H65 H 0.199262 -0.574752 0.507344 0.061 Uiso 1 1 calc R U . . .
C66 C 0.2639(3) -0.5587(5) 0.4738(4) 0.0421(18) Uani 1 1 d . . . . .
C67 C 0.2894(3) -0.5471(6) 0.4184(4) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.321403 -0.538624 0.421623 0.065 Uiso 1 1 calc R U . . .
C68 C 0.2684(3) -0.5476(5) 0.3572(4) 0.050(2) Uani 1 1 d . . . . .
H68 H 0.286477 -0.542951 0.319788 0.060 Uiso 1 1 calc R U . . .
C69 C 0.2874(3) -0.5599(5) 0.5390(4) 0.0437(19) Uani 1 1 d . . . . .
C70 C 0.0617(6) -0.8297(10) 0.3192(6) 0.142(7) Uani 1 1 d . . . . .
H70A H 0.066246 -0.886786 0.328661 0.213 Uiso 1 1 calc R U . . .
H70B H 0.040435 -0.806647 0.350351 0.213 Uiso 1 1 calc R U . . .
H70C H 0.049015 -0.823921 0.276177 0.213 Uiso 1 1 calc R U . . .
C71 C 0.1493(7) -0.8362(11) 0.3341(7) 0.144(6) Uani 1 1 d . . . . .
H71A H 0.140539 -0.892308 0.341173 0.216 Uiso 1 1 calc R U . . .
H71B H 0.169261 -0.832767 0.296680 0.216 Uiso 1 1 calc R U . . .
H71C H 0.165596 -0.816096 0.371729 0.216 Uiso 1 1 calc R U . . .
C72 C 0.1111(4) -0.7078(7) 0.3124(5) 0.079(3) Uani 1 1 d . . . . .
C79 C 0.4191(3) 0.1607(4) 0.2871(4) 0.0464(18) Uani 1 1 d . . . . .
C80 C 0.6676(2) -0.2549(4) 0.1590(5) 0.0467(17) Uani 1 1 d . . . . .
H80 H 0.699328 -0.265490 0.162269 0.056 Uiso 1 1 calc R U . . .
C81 C -0.0385(3) -0.4756(6) -0.0850(4) 0.058(2) Uani 1 1 d . . . . .
C82 C 0.3837(4) -0.2102(6) -0.1638(5) 0.067(3) Uani 1 1 d . . . . .
C83 C 0.3659(5) -0.2744(7) -0.1250(6) 0.106(5) Uani 1 1 d . . . . .
H83 H 0.347113 -0.262606 -0.089207 0.128 Uiso 1 1 calc R U . . .
C84 C 0.4096(3) -0.2330(6) -0.2153(4) 0.065(2) Uani 1 1 d . . . . .
H84 H 0.422120 -0.193132 -0.242539 0.078 Uiso 1 1 calc R U . . .
C85 C 0.3765(5) -0.3570(7) -0.1405(6) 0.100(4) Uani 1 1 d . . . . .
H85 H 0.364941 -0.398553 -0.114098 0.120 Uiso 1 1 calc R U . . .
C86 C 0.4178(3) -0.3142(6) -0.2284(4) 0.058(2) Uani 1 1 d . . . . .
H86 H 0.435119 -0.326832 -0.265335 0.070 Uiso 1 1 calc R U . . .
C87 C 0.3203(4) 0.3508(6) 0.1239(5) 0.068(2) Uani 1 1 d . . . . .
C88 C 0.4075(8) -0.0862(10) 0.1898(12) 0.159(8) Uani 1 1 d . . . . .
N1 N 0.1954(2) -0.4150(3) 0.1647(3) 0.0459(14) Uani 1 1 d . . . . .
N2 N 0.4239(4) -0.2384(8) 0.5887(7) 0.108(4) Uani 1 1 d . . . . .
N3 N 0.63817(18) -0.3192(3) 0.1533(3) 0.0371(11) Uani 1 1 d . . . . .
N4 N 0.4027(3) -0.3767(5) -0.1916(3) 0.0589(19) Uani 1 1 d . . . . .
N5 N 0.1070(5) -0.7862(7) 0.3231(4) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.2268(2) -0.0318(3) 0.0714(3) 0.0614(16) Uani 1 1 d . . . . .
O2 O 0.2773(2) -0.0368(4) -0.0196(3) 0.0582(16) Uani 1 1 d . . . . .
O3 O 0.4414(2) -0.0089(4) -0.0476(3) 0.0575(15) Uani 1 1 d . . . . .
O4 O 0.5027(2) 0.0080(4) 0.0288(3) 0.0565(15) Uani 1 1 d . . . . .
O5 O 0.5175(2) 0.0516(4) 0.2575(3) 0.0590(16) Uani 1 1 d . . . . .
O6 O 0.4692(2) 0.0721(4) 0.3490(3) 0.0629(16) Uani 1 1 d . . . . .
O7 O 0.3051(2) 0.0449(4) 0.3748(3) 0.0609(15) Uani 1 1 d . . . . .
O8 O 0.24297(19) 0.0151(3) 0.3003(4) 0.0568(13) Uani 1 1 d . . . . .
O9 O 0.0254(2) -0.4863(6) 0.2158(3) 0.085(2) Uani 1 1 d . . . . .
O10 O 0.0929(2) -0.4998(4) 0.1724(3) 0.0547(16) Uani 1 1 d . . . . .
O11 O 0.1555(2) -0.5407(4) 0.2819(3) 0.0581(17) Uani 1 1 d . . . . .
O12 O 0.2216(2) -0.5737(4) 0.2386(3) 0.0507(14) Uani 1 1 d . . . . .
O13 O 0.2648(2) -0.5809(4) 0.5886(2) 0.0535(14) Uani 1 1 d . . . . .
O14 O 0.33000(19) -0.5426(4) 0.5416(3) 0.0548(18) Uani 1 1 d . . . . .
O15 O 0.0747(3) -0.6640(5) 0.2974(4) 0.089(2) Uani 1 1 d . . . . .
O16 O -0.0803(2) -0.4680(5) -0.0886(3) 0.0648(19) Uani 1 1 d . . . . .
O17 O -0.0136(3) -0.4878(6) -0.1341(3) 0.093(3) Uani 1 1 d . . . . .
O18 O 0.3766(5) -0.0282(10) 0.1777(9) 0.197(6) Uani 1 1 d . . . . .
O19 O 0.3399(4) 0.4177(12) 0.1616(12) 0.250(10) Uani 1 1 d . . . . .
S1 S 0.59022(7) -0.05321(11) 0.15428(18) 0.0643(6) Uani 1 1 d . . . . .
S2 S 0.37258(12) -0.10791(16) -0.14638(13) 0.0830(8) Uani 1 1 d . . . . .
S3 S 0.26057(9) -0.16621(14) 0.20421(16) 0.0749(8) Uani 1 1 d . . . . .
S4 S 0.40441(13) -0.10135(17) 0.39750(14) 0.0873(9) 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
Cd1 O12 2.304(5) . ?
Cd1 N3 2.320(5) 4_445 ?
Cd1 N1 2.327(6) . ?
Cd1 O10 2.333(6) . ?
Cd1 O14 2.370(7) 3_554 ?
Cd1 O13 2.430(5) 3_554 ?
Cd1 O11 2.596(7) . ?
Cd1 C69 2.737(8) 3_554 ?
Cd2 O9 2.286(7) . ?
Cd2 O11 2.288(7) . ?
Cd2 N4 2.322(7) 3 ?
Cd2 O17 2.331(7) 2_545 ?
Cd2 O16 2.377(7) 2_545 ?
Cd2 O15 2.450(8) . ?
Cd2 O10 2.593(6) . ?
Cd2 C81 2.689(8) 2_545 ?
C1 C2 1.399(11) . ?
C1 C6 1.417(12) . ?
C1 C35 1.486(10) . ?
C2 C3 1.376(12) . ?
C2 O8 1.384(11) . ?
C3 C4 1.426(13) . ?
C3 C39 1.518(11) . ?
C4 O1 1.394(10) . ?
C4 C5 1.406(12) . ?
C5 C6 1.369(11) . ?
C5 C26 1.521(11) . ?
C6 H6 0.9300 . ?
C7 C12 1.387(10) . ?
C7 C8 1.394(11) . ?
C7 C26 1.520(10) . ?
C8 O2 1.379(10) . ?
C8 C9 1.410(12) . ?
C9 C10 1.363(11) . ?
C9 C38 1.494(11) . ?
C10 C11 1.391(11) . ?
C10 O3 1.410(10) . ?
C11 C12 1.393(10) . ?
C11 C29 1.530(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(11) . ?
C13 C18 1.402(11) . ?
C13 C29 1.507(11) . ?
C14 O4 1.391(10) . ?
C14 C15 1.397(12) . ?
C15 C16 1.379(11) . ?
C15 C37 1.516(10) . ?
C16 O5 1.408(10) . ?
C16 C17 1.409(11) . ?
C17 C18 1.360(11) . ?
C17 C32 1.526(11) . ?
C18 H18 0.9300 . ?
C20 O6 1.385(9) . ?
C20 C21 1.402(12) . ?
C20 C79 1.403(11) . ?
C21 C22 1.395(12) . ?
C21 C40 1.516(12) . ?
C22 O7 1.380(10) . ?
C22 C23 1.383(11) . ?
C23 C24 1.386(11) . ?
C23 C35 1.545(10) . ?
C24 C79 1.391(10) . ?
C24 H24 0.9300 . ?
C25 O1 1.410(10) . ?
C25 O2 1.414(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.527(11) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O3 1.408(11) . ?
C28 O4 1.441(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.530(11) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O5 1.405(12) . ?
C31 O6 1.413(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C79 1.502(11) . ?
C32 C33 1.503(12) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O8 1.401(11) . ?
C34 O7 1.429(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.535(11) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 S1 1.800(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 S2 1.833(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 S3 1.817(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 S4 1.806(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.375(9) . ?
C41 C45 1.387(10) . ?
C41 S1 1.753(7) . ?
C42 C80 1.383(10) . ?
C42 H42 0.9300 . ?
C43 O12 1.240(9) . ?
C43 O11 1.255(10) . ?
C43 C63 1.480(10) . ?
C44 N3 1.331(9) . ?
C44 C45 1.376(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.379(15) . ?
C46 C50 1.383(15) . ?
C46 S4 1.758(11) . ?
C47 C48 1.370(17) . ?
C47 H47 0.9300 . ?
C48 N2 1.290(17) . ?
C48 H48 0.9300 . ?
C49 N2 1.298(17) . ?
C49 C50 1.370(15) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.341(12) . ?
C51 C55 1.354(12) . ?
C51 S3 1.762(8) . ?
C52 C53 1.371(12) . ?
C52 H52 0.9300 . ?
C53 N1 1.352(10) . ?
C53 H53 0.9300 . ?
C54 N1 1.300(9) . ?
C54 C55 1.380(11) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O10 1.215(10) . ?
C56 O9 1.239(10) . ?
C56 C57 1.524(10) . ?
C57 C58 1.363(10) . ?
C57 C62 1.381(10) . ?
C58 C59 1.378(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.367(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.391(12) . ?
C60 C81 1.507(11) . ?
C61 C62 1.369(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.371(11) . ?
C63 C64 1.389(11) . ?
C64 C65 1.404(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.359(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.366(11) . ?
C66 C69 1.499(10) . ?
C67 C68 1.395(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 O14 1.255(10) . ?
C69 O13 1.255(10) . ?
C70 N5 1.484(17) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N5 1.480(19) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O15 1.303(13) . ?
C72 N5 1.305(14) . ?
C80 N3 1.351(8) . ?
C80 H80 0.9300 . ?
C81 O16 1.210(10) . ?
C81 O17 1.252(12) . ?
C82 C84 1.346(13) . ?
C82 C83 1.412(15) . ?
C82 S2 1.737(9) . ?
C83 C85 1.418(15) . ?
C83 H83 0.9300 . ?
C84 C86 1.373(13) . ?
C84 H84 0.9300 . ?
C85 N4 1.329(12) . ?
C85 H85 0.9300 . ?
C86 N4 1.340(11) . ?
C86 H86 0.9300 . ?
C87 O19 1.45(2) . ?
C88 O18 1.32(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd1 N3 96.3(2) . 4_445 ?
O12 Cd1 N1 83.8(2) . . ?
N3 Cd1 N1 176.7(2) 4_445 . ?
O12 Cd1 O10 125.2(2) . . ?
N3 Cd1 O10 88.6(2) 4_445 . ?
N1 Cd1 O10 88.6(2) . . ?
O12 Cd1 O14 136.2(2) . 3_554 ?
N3 Cd1 O14 91.0(2) 4_445 3_554 ?
N1 Cd1 O14 91.2(2) . 3_554 ?
O10 Cd1 O14 98.0(2) . 3_554 ?
O12 Cd1 O13 82.0(2) . 3_554 ?
N3 Cd1 O13 94.5(2) 4_445 3_554 ?
N1 Cd1 O13 88.7(2) . 3_554 ?
O10 Cd1 O13 152.2(2) . 3_554 ?
O14 Cd1 O13 54.42(18) 3_554 3_554 ?
O12 Cd1 O11 51.96(19) . . ?
N3 Cd1 O11 91.5(2) 4_445 . ?
N1 Cd1 O11 86.0(2) . . ?
O10 Cd1 O11 73.4(2) . . ?
O14 Cd1 O11 170.99(19) 3_554 . ?
O13 Cd1 O11 133.92(19) 3_554 . ?
O12 Cd1 C69 109.0(2) . 3_554 ?
N3 Cd1 C69 94.9(2) 4_445 3_554 ?
N1 Cd1 C69 88.1(2) . 3_554 ?
O10 Cd1 C69 125.0(2) . 3_554 ?
O14 Cd1 C69 27.2(2) 3_554 3_554 ?
O13 Cd1 C69 27.3(2) 3_554 3_554 ?
O11 Cd1 C69 160.6(2) . 3_554 ?
O9 Cd2 O11 125.8(2) . . ?
O9 Cd2 N4 92.5(3) . 3 ?
O11 Cd2 N4 88.0(2) . 3 ?
O9 Cd2 O17 85.3(2) . 2_545 ?
O11 Cd2 O17 148.5(2) . 2_545 ?
N4 Cd2 O17 96.5(3) 3 2_545 ?
O9 Cd2 O16 139.7(2) . 2_545 ?
O11 Cd2 O16 94.5(2) . 2_545 ?
N4 Cd2 O16 90.5(3) 3 2_545 ?
O17 Cd2 O16 54.5(2) 2_545 2_545 ?
O9 Cd2 O15 100.2(3) . . ?
O11 Cd2 O15 81.2(2) . . ?
N4 Cd2 O15 166.6(3) 3 . ?
O17 Cd2 O15 88.7(3) 2_545 . ?
O16 Cd2 O15 82.5(3) 2_545 . ?
O9 Cd2 O10 51.7(2) . . ?
O11 Cd2 O10 74.2(2) . . ?
N4 Cd2 O10 88.7(2) 3 . ?
O17 Cd2 O10 136.9(2) 2_545 . ?
O16 Cd2 O10 168.67(18) 2_545 . ?
O15 Cd2 O10 95.9(2) . . ?
O9 Cd2 C81 113.0(3) . 2_545 ?
O11 Cd2 C81 121.1(3) . 2_545 ?
N4 Cd2 C81 93.9(3) 3 2_545 ?
O17 Cd2 C81 27.7(3) 2_545 2_545 ?
O16 Cd2 C81 26.7(2) 2_545 2_545 ?
O15 Cd2 C81 85.1(3) . 2_545 ?
O10 Cd2 C81 164.6(3) . 2_545 ?
C2 C1 C6 117.4(7) . . ?
C2 C1 C35 119.9(7) . . ?
C6 C1 C35 122.6(7) . . ?
C3 C2 O8 117.9(8) . . ?
C3 C2 C1 121.7(8) . . ?
O8 C2 C1 120.1(7) . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 C39 122.4(9) . . ?
C4 C3 C39 118.8(8) . . ?
O1 C4 C5 120.7(8) . . ?
O1 C4 C3 117.9(7) . . ?
C5 C4 C3 121.3(8) . . ?
C6 C5 C4 117.4(8) . . ?
C6 C5 C26 124.2(7) . . ?
C4 C5 C26 118.4(7) . . ?
C5 C6 C1 123.4(7) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
C12 C7 C8 117.8(7) . . ?
C12 C7 C26 122.6(7) . . ?
C8 C7 C26 119.5(7) . . ?
O2 C8 C7 120.2(7) . . ?
O2 C8 C9 118.4(7) . . ?
C7 C8 C9 121.4(8) . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 C38 121.0(7) . . ?
C8 C9 C38 121.4(7) . . ?
C9 C10 C11 124.1(7) . . ?
C9 C10 O3 117.6(7) . . ?
C11 C10 O3 118.3(7) . . ?
C10 C11 C12 116.3(7) . . ?
C10 C11 C29 121.6(7) . . ?
C12 C11 C29 122.1(7) . . ?
C7 C12 C11 122.9(7) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 115.8(8) . . ?
C14 C13 C29 121.6(7) . . ?
C18 C13 C29 122.6(7) . . ?
O4 C14 C13 120.4(8) . . ?
O4 C14 C15 117.4(7) . . ?
C13 C14 C15 122.2(8) . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 C37 120.0(8) . . ?
C14 C15 C37 121.4(8) . . ?
C15 C16 O5 118.6(7) . . ?
C15 C16 C17 121.8(8) . . ?
O5 C16 C17 119.4(7) . . ?
C18 C17 C16 116.8(7) . . ?
C18 C17 C32 122.7(7) . . ?
C16 C17 C32 120.5(7) . . ?
C17 C18 C13 124.8(7) . . ?
C17 C18 H18 117.6 . . ?
C13 C18 H18 117.6 . . ?
O6 C20 C21 118.1(8) . . ?
O6 C20 C79 119.1(7) . . ?
C21 C20 C79 122.7(7) . . ?
C22 C21 C20 117.5(8) . . ?
C22 C21 C40 120.2(9) . . ?
C20 C21 C40 122.0(8) . . ?
O7 C22 C23 121.1(7) . . ?
O7 C22 C21 117.4(7) . . ?
C23 C22 C21 121.3(8) . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 C35 119.7(7) . . ?
C24 C23 C35 121.0(7) . . ?
C23 C24 C79 122.4(7) . . ?
C23 C24 H24 118.8 . . ?
C79 C24 H24 118.8 . . ?
O1 C25 O2 113.7(8) . . ?
O1 C25 H25A 108.8 . . ?
O2 C25 H25A 108.8 . . ?
O1 C25 H25B 108.8 . . ?
O2 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C7 C26 C5 107.8(6) . . ?
C7 C26 C27 112.8(7) . . ?
C5 C26 C27 113.5(7) . . ?
C7 C26 H26 107.5 . . ?
C5 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 112.7(7) . . ?
O3 C28 H28A 109.0 . . ?
O4 C28 H28A 109.0 . . ?
O3 C28 H28B 109.0 . . ?
O4 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C13 C29 C30 115.5(7) . . ?
C13 C29 C11 106.9(6) . . ?
C30 C29 C11 113.3(7) . . ?
C13 C29 H29 106.9 . . ?
C30 C29 H29 106.9 . . ?
C11 C29 H29 106.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 O6 113.6(8) . . ?
O5 C31 H31A 108.9 . . ?
O6 C31 H31A 108.9 . . ?
O5 C31 H31B 108.9 . . ?
O6 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C79 C32 C33 113.3(7) . . ?
C79 C32 C17 107.7(6) . . ?
C33 C32 C17 113.2(8) . . ?
C79 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C17 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 O7 115.9(7) . . ?
O8 C34 H34A 108.3 . . ?
O7 C34 H34A 108.3 . . ?
O8 C34 H34B 108.3 . . ?
O7 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C1 C35 C36 116.4(7) . . ?
C1 C35 C23 108.2(6) . . ?
C36 C35 C23 111.7(6) . . ?
C1 C35 H35 106.7 . . ?
C36 C35 H35 106.7 . . ?
C23 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C37 S1 113.0(5) . . ?
C15 C37 H37A 109.0 . . ?
S1 C37 H37A 109.0 . . ?
C15 C37 H37B 109.0 . . ?
S1 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C9 C38 S2 110.1(6) . . ?
C9 C38 H38A 109.7 . . ?
S2 C38 H38A 109.7 . . ?
C9 C38 H38B 109.7 . . ?
S2 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C3 C39 S3 107.1(6) . . ?
C3 C39 H39A 110.3 . . ?
S3 C39 H39A 110.3 . . ?
C3 C39 H39B 110.3 . . ?
S3 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C21 C40 S4 112.1(7) . . ?
C21 C40 H40A 109.2 . . ?
S4 C40 H40A 109.2 . . ?
C21 C40 H40B 109.2 . . ?
S4 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C45 117.3(6) . . ?
C42 C41 S1 117.0(5) . . ?
C45 C41 S1 125.7(5) . . ?
C41 C42 C80 119.4(6) . . ?
C41 C42 H42 120.3 . . ?
C80 C42 H42 120.3 . . ?
O12 C43 O11 120.2(7) . . ?
O12 C43 C63 119.2(7) . . ?
O11 C43 C63 120.6(7) . . ?
N3 C44 C45 123.5(6) . . ?
N3 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C44 C45 C41 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
C41 C45 H45 120.0 . . ?
C47 C46 C50 114.2(11) . . ?
C47 C46 S4 120.3(10) . . ?
C50 C46 S4 125.4(8) . . ?
C48 C47 C46 121.9(14) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
N2 C48 C47 122.4(13) . . ?
N2 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N2 C49 C50 125.4(14) . . ?
N2 C49 H49 117.3 . . ?
C50 C49 H49 117.3 . . ?
C49 C50 C46 118.8(12) . . ?
C49 C50 H50 120.6 . . ?
C46 C50 H50 120.6 . . ?
C52 C51 C55 116.9(7) . . ?
C52 C51 S3 117.2(7) . . ?
C55 C51 S3 125.9(6) . . ?
C51 C52 C53 120.9(8) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
N1 C53 C52 122.4(7) . . ?
N1 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
N1 C54 C55 123.6(7) . . ?
N1 C54 H54 118.2 . . ?
C55 C54 H54 118.2 . . ?
C51 C55 C54 120.3(7) . . ?
C51 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O10 C56 O9 121.8(7) . . ?
O10 C56 C57 120.6(7) . . ?
O9 C56 C57 117.6(7) . . ?
C58 C57 C62 119.9(7) . . ?
C58 C57 C56 120.0(7) . . ?
C62 C57 C56 120.0(6) . . ?
C57 C58 C59 120.7(7) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 120.2(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 118.8(7) . . ?
C59 C60 C81 120.2(8) . . ?
C61 C60 C81 120.9(8) . . ?
C62 C61 C60 121.0(7) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C57 119.3(7) . . ?
C61 C62 H62 120.3 . . ?
C57 C62 H62 120.3 . . ?
C68 C63 C64 118.7(7) . . ?
C68 C63 C43 120.3(7) . . ?
C64 C63 C43 120.9(7) . . ?
C63 C64 C65 120.5(7) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.8(7) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 119.7(7) . . ?
C65 C66 C69 120.1(7) . . ?
C67 C66 C69 120.1(7) . . ?
C66 C67 C68 121.1(8) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C67 119.9(7) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
O14 C69 O13 122.1(7) . . ?
O14 C69 C66 118.3(8) . . ?
O13 C69 C66 119.6(8) . . ?
O14 C69 Cd1 59.9(4) . 3 ?
O13 C69 Cd1 62.6(4) . 3 ?
C66 C69 Cd1 175.5(6) . 3 ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 H71A 109.5 . . ?
N5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O15 C72 N5 120.4(11) . . ?
C24 C79 C20 116.6(7) . . ?
C24 C79 C32 123.4(7) . . ?
C20 C79 C32 119.9(7) . . ?
N3 C80 C42 123.4(6) . . ?
N3 C80 H80 118.3 . . ?
C42 C80 H80 118.3 . . ?
O16 C81 O17 122.2(8) . . ?
O16 C81 C60 120.6(9) . . ?
O17 C81 C60 117.1(8) . . ?
O16 C81 Cd2 62.1(5) . 2_544 ?
O17 C81 Cd2 60.0(5) . 2_544 ?
C60 C81 Cd2 176.1(7) . 2_544 ?
C84 C82 C83 116.0(9) . . ?
C84 C82 S2 121.9(8) . . ?
C83 C82 S2 122.1(7) . . ?
C82 C83 C85 120.0(9) . . ?
C82 C83 H83 120.0 . . ?
C85 C83 H83 120.0 . . ?
C82 C84 C86 121.0(10) . . ?
C82 C84 H84 119.5 . . ?
C86 C84 H84 119.5 . . ?
N4 C85 C83 122.0(10) . . ?
N4 C85 H85 119.0 . . ?
C83 C85 H85 119.0 . . ?
N4 C86 C84 124.7(8) . . ?
N4 C86 H86 117.7 . . ?
C84 C86 H86 117.7 . . ?
C54 N1 C53 115.9(6) . . ?
C54 N1 Cd1 126.1(5) . . ?
C53 N1 Cd1 117.6(5) . . ?
C48 N2 C49 116.8(13) . . ?
C44 N3 C80 116.4(5) . . ?
C44 N3 Cd1 124.7(4) . 4_545 ?
C80 N3 Cd1 118.9(4) . 4_545 ?
C85 N4 C86 116.3(8) . . ?
C85 N4 Cd2 116.8(7) . 3_554 ?
C86 N4 Cd2 126.7(6) . 3_554 ?
C72 N5 C71 119.6(13) . . ?
C72 N5 C70 122.6(14) . . ?
C71 N5 C70 117.6(13) . . ?
C4 O1 C25 117.0(7) . . ?
C8 O2 C25 116.3(7) . . ?
C28 O3 C10 115.4(6) . . ?
C14 O4 C28 118.3(6) . . ?
C31 O5 C16 118.8(7) . . ?
C20 O6 C31 115.0(7) . . ?
C22 O7 C34 115.8(7) . . ?
C2 O8 C34 117.6(7) . . ?
C56 O9 Cd2 100.3(5) . . ?
C56 O10 Cd1 162.4(5) . . ?
C56 O10 Cd2 86.1(5) . . ?
Cd1 O10 Cd2 104.9(2) . . ?
C43 O11 Cd2 167.4(5) . . ?
C43 O11 Cd1 86.5(5) . . ?
Cd2 O11 Cd1 106.1(2) . . ?
C43 O12 Cd1 100.8(5) . . ?
C69 O13 Cd1 90.1(5) . 3 ?
C69 O14 Cd1 92.9(5) . 3 ?
C72 O15 Cd2 121.3(6) . . ?
C81 O16 Cd2 91.1(6) . 2_544 ?
C81 O17 Cd2 92.2(6) . 2_544 ?
C41 S1 C37 102.7(3) . . ?
C82 S2 C38 102.6(4) . . ?
C51 S3 C39 104.2(4) . . ?
C46 S4 C40 102.3(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
C6 C1 C2 C3 -2.7(11) . . . . ?
C35 C1 C2 C3 178.5(7) . . . . ?
C6 C1 C2 O8 -175.5(6) . . . . ?
C35 C1 C2 O8 5.7(11) . . . . ?
O8 C2 C3 C4 176.7(7) . . . . ?
C1 C2 C3 C4 3.7(12) . . . . ?
O8 C2 C3 C39 -4.1(12) . . . . ?
C1 C2 C3 C39 -177.1(7) . . . . ?
C2 C3 C4 O1 -179.6(7) . . . . ?
C39 C3 C4 O1 1.1(12) . . . . ?
C2 C3 C4 C5 -3.1(12) . . . . ?
C39 C3 C4 C5 177.7(7) . . . . ?
O1 C4 C5 C6 177.9(6) . . . . ?
C3 C4 C5 C6 1.5(11) . . . . ?
O1 C4 C5 C26 -3.8(11) . . . . ?
C3 C4 C5 C26 179.8(7) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C26 C5 C6 C1 -178.6(6) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
C35 C1 C6 C5 179.7(6) . . . . ?
C12 C7 C8 O2 179.9(7) . . . . ?
C26 C7 C8 O2 3.6(12) . . . . ?
C12 C7 C8 C9 -1.8(11) . . . . ?
C26 C7 C8 C9 -178.1(7) . . . . ?
O2 C8 C9 C10 179.4(8) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
O2 C8 C9 C38 -3.7(12) . . . . ?
C7 C8 C9 C38 178.0(8) . . . . ?
C8 C9 C10 C11 0.6(13) . . . . ?
C38 C9 C10 C11 -176.3(8) . . . . ?
C8 C9 C10 O3 -178.2(7) . . . . ?
C38 C9 C10 O3 4.9(12) . . . . ?
C9 C10 C11 C12 -1.4(12) . . . . ?
O3 C10 C11 C12 177.4(7) . . . . ?
C9 C10 C11 C29 176.8(7) . . . . ?
O3 C10 C11 C29 -4.4(11) . . . . ?
C8 C7 C12 C11 1.0(11) . . . . ?
C26 C7 C12 C11 177.2(7) . . . . ?
C10 C11 C12 C7 0.6(11) . . . . ?
C29 C11 C12 C7 -177.6(7) . . . . ?
C18 C13 C14 O4 -174.1(7) . . . . ?
C29 C13 C14 O4 6.9(11) . . . . ?
C18 C13 C14 C15 3.9(11) . . . . ?
C29 C13 C14 C15 -175.1(7) . . . . ?
O4 C14 C15 C16 173.3(7) . . . . ?
C13 C14 C15 C16 -4.8(12) . . . . ?
O4 C14 C15 C37 -10.8(11) . . . . ?
C13 C14 C15 C37 171.2(7) . . . . ?
C14 C15 C16 O5 -171.5(7) . . . . ?
C37 C15 C16 O5 12.5(12) . . . . ?
C14 C15 C16 C17 2.9(12) . . . . ?
C37 C15 C16 C17 -173.1(7) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
O5 C16 C17 C18 174.0(7) . . . . ?
C15 C16 C17 C32 177.5(7) . . . . ?
O5 C16 C17 C32 -8.1(11) . . . . ?
C16 C17 C18 C13 -0.5(12) . . . . ?
C32 C17 C18 C13 -178.3(7) . . . . ?
C14 C13 C18 C17 -1.2(12) . . . . ?
C29 C13 C18 C17 177.8(7) . . . . ?
O6 C20 C21 C22 -177.8(7) . . . . ?
C79 C20 C21 C22 5.4(12) . . . . ?
O6 C20 C21 C40 9.5(12) . . . . ?
C79 C20 C21 C40 -167.4(8) . . . . ?
C20 C21 C22 O7 178.7(7) . . . . ?
C40 C21 C22 O7 -8.4(12) . . . . ?
C20 C21 C22 C23 -5.2(12) . . . . ?
C40 C21 C22 C23 167.7(8) . . . . ?
O7 C22 C23 C24 178.6(7) . . . . ?
C21 C22 C23 C24 2.7(12) . . . . ?
O7 C22 C23 C35 -3.3(11) . . . . ?
C21 C22 C23 C35 -179.3(7) . . . . ?
C22 C23 C24 C79 -0.1(11) . . . . ?
C35 C23 C24 C79 -178.1(7) . . . . ?
C12 C7 C26 C5 -88.2(9) . . . . ?
C8 C7 C26 C5 87.9(8) . . . . ?
C12 C7 C26 C27 37.8(10) . . . . ?
C8 C7 C26 C27 -146.1(8) . . . . ?
C6 C5 C26 C7 91.7(8) . . . . ?
C4 C5 C26 C7 -86.5(8) . . . . ?
C6 C5 C26 C27 -33.9(10) . . . . ?
C4 C5 C26 C27 147.9(7) . . . . ?
C14 C13 C29 C30 -150.6(8) . . . . ?
C18 C13 C29 C30 30.4(11) . . . . ?
C14 C13 C29 C11 82.2(9) . . . . ?
C18 C13 C29 C11 -96.7(8) . . . . ?
C10 C11 C29 C13 -85.8(9) . . . . ?
C12 C11 C29 C13 92.3(8) . . . . ?
C10 C11 C29 C30 145.8(8) . . . . ?
C12 C11 C29 C30 -36.1(10) . . . . ?
C18 C17 C32 C79 95.5(9) . . . . ?
C16 C17 C32 C79 -82.2(9) . . . . ?
C18 C17 C32 C33 -30.5(11) . . . . ?
C16 C17 C32 C33 151.7(8) . . . . ?
C2 C1 C35 C36 -148.8(7) . . . . ?
C6 C1 C35 C36 32.4(10) . . . . ?
C2 C1 C35 C23 84.5(8) . . . . ?
C6 C1 C35 C23 -94.3(8) . . . . ?
C22 C23 C35 C1 -87.9(9) . . . . ?
C24 C23 C35 C1 90.1(8) . . . . ?
C22 C23 C35 C36 142.7(8) . . . . ?
C24 C23 C35 C36 -39.3(10) . . . . ?
C16 C15 C37 S1 -85.1(10) . . . . ?
C14 C15 C37 S1 99.0(9) . . . . ?
C10 C9 C38 S2 -75.8(9) . . . . ?
C8 C9 C38 S2 107.4(8) . . . . ?
C2 C3 C39 S3 -86.9(9) . . . . ?
C4 C3 C39 S3 92.3(9) . . . . ?
C22 C21 C40 S4 101.0(9) . . . . ?
C20 C21 C40 S4 -86.5(10) . . . . ?
C45 C41 C42 C80 -0.1(15) . . . . ?
S1 C41 C42 C80 -178.6(8) . . . . ?
N3 C44 C45 C41 -0.9(14) . . . . ?
C42 C41 C45 C44 1.0(13) . . . . ?
S1 C41 C45 C44 179.3(7) . . . . ?
C50 C46 C47 C48 5.9(18) . . . . ?
S4 C46 C47 C48 -176.4(11) . . . . ?
C46 C47 C48 N2 -7(2) . . . . ?
N2 C49 C50 C46 -4(2) . . . . ?
C47 C46 C50 C49 -0.5(17) . . . . ?
S4 C46 C50 C49 -178.1(9) . . . . ?
C55 C51 C52 C53 0.4(16) . . . . ?
S3 C51 C52 C53 -178.8(9) . . . . ?
C51 C52 C53 N1 -0.1(18) . . . . ?
C52 C51 C55 C54 -1.0(16) . . . . ?
S3 C51 C55 C54 178.1(8) . . . . ?
N1 C54 C55 C51 1.5(17) . . . . ?
O10 C56 C57 C58 -174.6(8) . . . . ?
O9 C56 C57 C58 6.1(11) . . . . ?
O10 C56 C57 C62 8.0(11) . . . . ?
O9 C56 C57 C62 -171.3(9) . . . . ?
C62 C57 C58 C59 0.5(13) . . . . ?
C56 C57 C58 C59 -177.0(7) . . . . ?
C57 C58 C59 C60 2.0(14) . . . . ?
C58 C59 C60 C61 -2.6(14) . . . . ?
C58 C59 C60 C81 175.8(8) . . . . ?
C59 C60 C61 C62 0.7(15) . . . . ?
C81 C60 C61 C62 -177.7(9) . . . . ?
C60 C61 C62 C57 1.7(15) . . . . ?
C58 C57 C62 C61 -2.3(13) . . . . ?
C56 C57 C62 C61 175.1(8) . . . . ?
O12 C43 C63 C68 21.4(10) . . . . ?
O11 C43 C63 C68 -161.1(7) . . . . ?
O12 C43 C63 C64 -156.8(8) . . . . ?
O11 C43 C63 C64 20.7(10) . . . . ?
C68 C63 C64 C65 -0.7(12) . . . . ?
C43 C63 C64 C65 177.5(7) . . . . ?
C63 C64 C65 C66 1.5(13) . . . . ?
C64 C65 C66 C67 0.4(13) . . . . ?
C64 C65 C66 C69 178.9(7) . . . . ?
C65 C66 C67 C68 -3.1(13) . . . . ?
C69 C66 C67 C68 178.5(8) . . . . ?
C64 C63 C68 C67 -1.9(12) . . . . ?
C43 C63 C68 C67 179.8(7) . . . . ?
C66 C67 C68 C63 3.9(13) . . . . ?
C65 C66 C69 O14 -172.1(8) . . . . ?
C67 C66 C69 O14 6.4(11) . . . . ?
C65 C66 C69 O13 10.6(11) . . . . ?
C67 C66 C69 O13 -170.9(8) . . . . ?
C23 C24 C79 C20 0.2(11) . . . . ?
C23 C24 C79 C32 176.7(7) . . . . ?
O6 C20 C79 C24 -179.8(7) . . . . ?
C21 C20 C79 C24 -2.9(11) . . . . ?
O6 C20 C79 C32 3.7(11) . . . . ?
C21 C20 C79 C32 -179.5(8) . . . . ?
C33 C32 C79 C24 37.7(11) . . . . ?
C17 C32 C79 C24 -88.3(9) . . . . ?
C33 C32 C79 C20 -146.0(8) . . . . ?
C17 C32 C79 C20 88.0(9) . . . . ?
C41 C42 C80 N3 -1.0(17) . . . . ?
C59 C60 C81 O16 -5.8(14) . . . . ?
C61 C60 C81 O16 172.6(9) . . . . ?
C59 C60 C81 O17 177.1(9) . . . . ?
C61 C60 C81 O17 -4.6(14) . . . . ?
C84 C82 C83 C85 1.4(19) . . . . ?
S2 C82 C83 C85 -178.9(11) . . . . ?
C83 C82 C84 C86 -0.1(15) . . . . ?
S2 C82 C84 C86 -179.8(7) . . . . ?
C82 C83 C85 N4 -1(2) . . . . ?
C82 C84 C86 N4 -2.0(15) . . . . ?
C55 C54 N1 C53 -1.1(15) . . . . ?
C55 C54 N1 Cd1 171.9(8) . . . . ?
C52 C53 N1 C54 0.4(15) . . . . ?
C52 C53 N1 Cd1 -173.2(9) . . . . ?
C47 C48 N2 C49 3(2) . . . . ?
C50 C49 N2 C48 3(2) . . . . ?
C45 C44 N3 C80 -0.1(13) . . . . ?
C45 C44 N3 Cd1 178.1(7) . . . 4_545 ?
C42 C80 N3 C44 1.0(14) . . . . ?
C42 C80 N3 Cd1 -177.3(8) . . . 4_545 ?
C83 C85 N4 C86 -1.0(18) . . . . ?
C83 C85 N4 Cd2 174.5(11) . . . 3_554 ?
C84 C86 N4 C85 2.5(14) . . . . ?
C84 C86 N4 Cd2 -172.5(7) . . . 3_554 ?
O15 C72 N5 C71 174.4(11) . . . . ?
O15 C72 N5 C70 -0.3(17) . . . . ?
C5 C4 O1 C25 80.0(10) . . . . ?
C3 C4 O1 C25 -103.4(9) . . . . ?
O2 C25 O1 C4 -92.8(10) . . . . ?
C7 C8 O2 C25 -80.8(10) . . . . ?
C9 C8 O2 C25 100.9(9) . . . . ?
O1 C25 O2 C8 93.5(9) . . . . ?
O4 C28 O3 C10 -93.5(8) . . . . ?
C9 C10 O3 C28 -96.4(9) . . . . ?
C11 C10 O3 C28 84.8(9) . . . . ?
C13 C14 O4 C28 -80.6(10) . . . . ?
C15 C14 O4 C28 101.3(9) . . . . ?
O3 C28 O4 C14 89.5(9) . . . . ?
O6 C31 O5 C16 -90.4(9) . . . . ?
C15 C16 O5 C31 -104.6(9) . . . . ?
C17 C16 O5 C31 80.9(10) . . . . ?
C21 C20 O6 C31 99.0(9) . . . . ?
C79 C20 O6 C31 -84.0(10) . . . . ?
O5 C31 O6 C20 93.7(9) . . . . ?
C23 C22 O7 C34 78.2(10) . . . . ?
C21 C22 O7 C34 -105.7(9) . . . . ?
O8 C34 O7 C22 -91.1(9) . . . . ?
C3 C2 O8 C34 106.6(9) . . . . ?
C1 C2 O8 C34 -80.3(9) . . . . ?
O7 C34 O8 C2 91.6(10) . . . . ?
O10 C56 O9 Cd2 -4.0(9) . . . . ?
C57 C56 O9 Cd2 175.3(5) . . . . ?
O9 C56 O10 Cd1 133.0(17) . . . . ?
C57 C56 O10 Cd1 -46(2) . . . . ?
O9 C56 O10 Cd2 3.5(8) . . . . ?
C57 C56 O10 Cd2 -175.8(6) . . . . ?
O12 C43 O11 Cd2 171(2) . . . . ?
C63 C43 O11 Cd2 -6(3) . . . . ?
O12 C43 O11 Cd1 -7.2(7) . . . . ?
C63 C43 O11 Cd1 175.4(6) . . . . ?
O11 C43 O12 Cd1 8.2(8) . . . . ?
C63 C43 O12 Cd1 -174.3(5) . . . . ?
O14 C69 O13 Cd1 7.3(8) . . . 3 ?
C66 C69 O13 Cd1 -175.5(6) . . . 3 ?
O13 C69 O14 Cd1 -7.5(8) . . . 3 ?
C66 C69 O14 Cd1 175.3(6) . . . 3 ?
N5 C72 O15 Cd2 168.8(8) . . . . ?
O17 C81 O16 Cd2 0.1(11) . . . 2_544 ?
C60 C81 O16 Cd2 -176.9(8) . . . 2_544 ?
O16 C81 O17 Cd2 -0.1(11) . . . 2_544 ?
C60 C81 O17 Cd2 177.0(7) . . . 2_544 ?
C42 C41 S1 C37 -176.1(8) . . . . ?
C45 C41 S1 C37 5.6(10) . . . . ?
C15 C37 S1 C41 -173.6(7) . . . . ?
C84 C82 S2 C38 -153.3(8) . . . . ?
C83 C82 S2 C38 27.0(11) . . . . ?
C9 C38 S2 C82 171.8(7) . . . . ?
C52 C51 S3 C39 179.7(9) . . . . ?
C55 C51 S3 C39 0.6(10) . . . . ?
C3 C39 S3 C51 -160.3(7) . . . . ?
C47 C46 S4 C40 -163.5(10) . . . . ?
C50 C46 S4 C40 13.9(12) . . . . ?
C21 C40 S4 C46 179.5(8) . . . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.089

# 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 -0.004 0.500 -0.018 2550 265 ' '
_platon_squeeze_details          
;
;
#=========================END


####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2048219'
loop_
_audit_author_name
_audit_author_address
'Jia-Hui Li'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
# start Validation Reply Form 
_vrf_PLAT990_compound-2          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: The problem come from the PLATON/SQUEEZE.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H97 Cd Cl2 N9 O8 S4'
_chemical_formula_sum            'C82 H97 Cd Cl2 N9 O8 S4'
_chemical_formula_weight         1648.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

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

_cell_length_a                   11.1814(2)
_cell_length_b                   23.0432(4)
_cell_length_c                   16.9568(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.771(2)
_cell_angle_gamma                90
_cell_volume                     4160.54(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8019
_cell_measurement_theta_min      4.1450
_cell_measurement_theta_max      66.8490

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21408
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.837
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_full        67.044
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7555
_reflns_number_gt                6254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7555
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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_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 1.000000 0.500000 0.000000 0.05206(9) Uani 1 2 d S . P . .
Cl1 Cl 0.89035(7) 0.59820(3) -0.04108(4) 0.07246(19) Uani 1 1 d . . . . .
S2 S 0.57300(7) 0.35808(3) 0.66828(4) 0.0734(2) Uani 1 1 d . . . . .
S1 S 0.71652(8) 0.46967(3) 0.30622(5) 0.0763(2) Uani 1 1 d . . . . .
O3 O 0.41935(15) 0.44073(6) 0.48823(10) 0.0539(4) Uani 1 1 d . . . . .
O1 O 0.63175(15) 0.30119(6) 0.21339(10) 0.0542(4) Uani 1 1 d . . . . .
O4 O 0.26061(16) 0.30146(7) 0.63828(9) 0.0569(4) Uani 1 1 d . . . . .
O2 O 0.51229(16) 0.44112(6) 0.38146(10) 0.0556(4) Uani 1 1 d . . . . .
N2 N 0.8410(2) 0.45228(9) 0.88741(12) 0.0627(5) Uani 1 1 d . . . . .
N1 N 0.8800(2) 0.48603(10) 0.09316(16) 0.0664(6) Uani 1 1 d . . . . .
C4 C 0.3255(2) 0.32992(8) 0.24286(12) 0.0453(5) Uani 1 1 d . . . . .
H4 H 0.243359 0.316344 0.224057 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4161(2) 0.30341(8) 0.21462(13) 0.0462(5) Uani 1 1 d . . . . .
C5 C 0.3533(2) 0.37616(8) 0.29837(13) 0.0459(5) Uani 1 1 d . . . . .
C18 C 0.3401(2) 0.37124(9) 0.56264(13) 0.0479(5) Uani 1 1 d . . . . .
C15 C 0.17819(18) 0.32903(9) 0.41565(13) 0.0443(4) Uani 1 1 d . . . . .
H15 H 0.123886 0.314883 0.366307 0.053 Uiso 1 1 calc R U . . .
C16 C 0.17772(19) 0.30278(8) 0.48917(13) 0.0445(4) Uani 1 1 d . . . . .
C8 C 0.5386(2) 0.32459(9) 0.24271(13) 0.0477(5) Uani 1 1 d . . . . .
C17 C 0.2601(2) 0.32453(9) 0.56277(13) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.3386(2) 0.39438(8) 0.48716(14) 0.0472(5) Uani 1 1 d . . . . .
C20 C 0.0978(3) 0.250000 0.49121(19) 0.0475(7) Uani 1 2 d S T P . .
H20 H 0.081615 0.250000 0.544830 0.057 Uiso 1 2 calc R U P . .
C14 C 0.25592(19) 0.37550(8) 0.41205(13) 0.0443(4) Uani 1 1 d . . . . .
C2 C 0.3873(3) 0.250000 0.15877(18) 0.0478(7) Uani 1 2 d S T P . .
H2 H 0.446601 0.250001 0.126527 0.057 Uiso 1 2 calc R U P . .
C7 C 0.5714(2) 0.37071(9) 0.29822(14) 0.0480(5) Uani 1 1 d . . . . .
C11 C 0.2546(2) 0.40423(9) 0.33131(13) 0.0482(5) Uani 1 1 d . . . . .
H11 H 0.280904 0.444564 0.344578 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6917(3) 0.250000 0.2528(2) 0.0556(8) Uani 1 2 d S T P . .
H9A H 0.778372 0.250000 0.252677 0.067 Uiso 1 2 calc R U P . .
H9B H 0.691770 0.250000 0.310035 0.067 Uiso 1 2 calc R U P . .
C6 C 0.4769(2) 0.39474(8) 0.32560(14) 0.0474(5) Uani 1 1 d . . . . .
C19 C -0.0297(3) 0.250000 0.4238(2) 0.0609(8) Uani 1 2 d S T P . .
H19A H -0.063292 0.288670 0.416634 0.091 Uiso 0.5 1 d R U P A -1
H19B H -0.086462 0.224680 0.439804 0.091 Uiso 0.5 1 d R U P A -1
H19C H -0.019322 0.236660 0.372664 0.091 Uiso 0.5 1 d R U P A -1
C29 C 0.6696(2) 0.39720(11) 0.75287(15) 0.0599(6) Uani 1 1 d . . . . .
C28 C 0.4245(2) 0.39665(10) 0.64194(14) 0.0563(6) Uani 1 1 d . . . . .
H28A H 0.386380 0.392348 0.685913 0.068 Uiso 1 1 calc R U . . .
H28B H 0.437738 0.437649 0.634718 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3322(4) 0.250000 0.6641(2) 0.0604(8) Uani 1 2 d S T P . .
H21A H 0.402371 0.250000 0.641710 0.072 Uiso 1 2 calc R U P . .
H21B H 0.366178 0.249999 0.724026 0.072 Uiso 1 2 calc R U P . .
C12 C 0.5275(2) 0.42788(10) 0.46560(15) 0.0547(5) Uani 1 1 d . . . . .
H12A H 0.547068 0.386973 0.475093 0.066 Uiso 1 1 calc R U . . .
H12B H 0.597856 0.449865 0.500502 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7033(2) 0.39334(10) 0.33046(16) 0.0581(6) Uani 1 1 d . . . . .
H22A H 0.756950 0.370604 0.306887 0.070 Uiso 1 1 calc R U . . .
H22B H 0.733115 0.388279 0.390074 0.070 Uiso 1 1 calc R U . . .
C1 C 0.2542(4) 0.250000 0.0967(2) 0.0610(9) Uani 1 2 d S T P . .
H1A H 0.193204 0.252380 0.125941 0.092 Uiso 0.5 1 d R U P B -1
H1B H 0.241494 0.214860 0.064761 0.092 Uiso 0.5 1 d R U P B -1
H1C H 0.245004 0.282760 0.060311 0.092 Uiso 0.5 1 d R U P B -1
C33 C 0.6504(3) 0.45328(11) 0.77416(17) 0.0660(7) Uani 1 1 d . . . . .
H33 H 0.579610 0.473772 0.743979 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1234(2) 0.40631(12) 0.26845(15) 0.0629(6) Uani 1 1 d . . . . .
H10A H 0.126840 0.426687 0.219804 0.094 Uiso 1 1 calc R U . . .
H10B H 0.067232 0.426053 0.292338 0.094 Uiso 1 1 calc R U . . .
H10C H 0.093864 0.367484 0.253735 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7383(3) 0.47881(12) 0.84132(18) 0.0671(7) Uani 1 1 d . . . . .
H32 H 0.724335 0.516809 0.854766 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7753(2) 0.47087(10) 0.22215(18) 0.0607(6) Uani 1 1 d . . . . .
C24 C 0.7928(3) 0.42467(11) 0.17510(17) 0.0644(6) Uani 1 1 d . . . . .
H24 H 0.768822 0.387473 0.185349 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8456(3) 0.43398(12) 0.11316(18) 0.0684(7) Uani 1 1 d . . . . .
H25 H 0.858235 0.402028 0.083166 0.082 Uiso 1 1 calc R U . . .
C30 C 0.7758(3) 0.36883(13) 0.8014(2) 0.0907(11) Uani 1 1 d . . . . .
H30 H 0.792156 0.330722 0.789766 0.109 Uiso 1 1 calc R U . . .
C31 C 0.8561(3) 0.39766(14) 0.8663(2) 0.0885(10) Uani 1 1 d . . . . .
H31 H 0.926533 0.377749 0.898355 0.106 Uiso 1 1 calc R U . . .
C27 C 0.8093(4) 0.52503(13) 0.2009(3) 0.0997(13) Uani 1 1 d . . . . .
H27 H 0.797617 0.557739 0.229865 0.120 Uiso 1 1 calc R U . . .
C26 C 0.8596(5) 0.53040(14) 0.1378(3) 0.1022(13) Uani 1 1 d . . . . .
H26 H 0.881188 0.567399 0.124891 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.386(2) . ?
Cd1 N1 2.386(2) 3_765 ?
Cd1 N2 2.4377(18) 3_766 ?
Cd1 N2 2.4377(18) 1_554 ?
Cd1 Cl1 2.5666(6) 3_765 ?
Cd1 Cl1 2.5666(6) . ?
S2 C29 1.758(2) . ?
S2 C28 1.815(3) . ?
S1 C23 1.743(3) . ?
S1 C22 1.823(2) . ?
O3 C13 1.395(3) . ?
O3 C12 1.408(3) . ?
O1 C8 1.393(3) . ?
O1 C9 1.419(3) . ?
O4 C17 1.385(3) . ?
O4 C21 1.423(3) . ?
O2 C6 1.402(3) . ?
O2 C12 1.417(3) . ?
N2 C32 1.325(3) . ?
N2 C31 1.333(4) . ?
N1 C26 1.332(4) . ?
N1 C25 1.335(4) . ?
C4 C3 1.387(3) . ?
C4 C5 1.393(3) . ?
C3 C8 1.394(3) . ?
C3 C2 1.526(3) . ?
C5 C6 1.385(3) . ?
C5 C11 1.524(3) . ?
C18 C13 1.382(3) . ?
C18 C17 1.399(3) . ?
C18 C28 1.506(3) . ?
C15 C16 1.387(3) . ?
C15 C14 1.392(3) . ?
C16 C17 1.398(3) . ?
C16 C20 1.516(3) . ?
C8 C7 1.392(3) . ?
C13 C14 1.396(3) . ?
C20 C19 1.532(4) . ?
C14 C11 1.517(3) . ?
C2 C1 1.538(4) . ?
C7 C6 1.392(3) . ?
C7 C22 1.501(3) . ?
C11 C10 1.528(3) . ?
C29 C33 1.376(4) . ?
C29 C30 1.385(4) . ?
C33 C32 1.388(3) . ?
C23 C24 1.379(4) . ?
C23 C27 1.383(4) . ?
C24 C25 1.370(4) . ?
C30 C31 1.362(4) . ?
C27 C26 1.359(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.0 . 3_765 ?
N1 Cd1 N2 88.01(9) . 3_766 ?
N1 Cd1 N2 91.99(9) 3_765 3_766 ?
N1 Cd1 N2 91.99(9) . 1_554 ?
N1 Cd1 N2 88.01(9) 3_765 1_554 ?
N2 Cd1 N2 180.00(9) 3_766 1_554 ?
N1 Cd1 Cl1 91.15(6) . 3_765 ?
N1 Cd1 Cl1 88.86(6) 3_765 3_765 ?
N2 Cd1 Cl1 90.65(5) 3_766 3_765 ?
N2 Cd1 Cl1 89.35(5) 1_554 3_765 ?
N1 Cd1 Cl1 88.86(6) . . ?
N1 Cd1 Cl1 91.14(6) 3_765 . ?
N2 Cd1 Cl1 89.35(5) 3_766 . ?
N2 Cd1 Cl1 90.65(5) 1_554 . ?
Cl1 Cd1 Cl1 180.0 3_765 . ?
C29 S2 C28 103.76(11) . . ?
C23 S1 C22 106.07(12) . . ?
C13 O3 C12 116.22(15) . . ?
C8 O1 C9 116.8(2) . . ?
C17 O4 C21 116.6(2) . . ?
C6 O2 C12 116.01(16) . . ?
C32 N2 C31 115.8(2) . . ?
C32 N2 Cd1 123.18(17) . 1_556 ?
C31 N2 Cd1 120.96(17) . 1_556 ?
C26 N1 C25 115.6(3) . . ?
C26 N1 Cd1 120.1(2) . . ?
C25 N1 Cd1 123.6(2) . . ?
C3 C4 C5 122.3(2) . . ?
C4 C3 C8 118.19(19) . . ?
C4 C3 C2 122.1(2) . . ?
C8 C3 C2 119.6(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C11 120.46(19) . . ?
C4 C5 C11 122.38(19) . . ?
C13 C18 C17 118.11(18) . . ?
C13 C18 C28 120.3(2) . . ?
C17 C18 C28 121.6(2) . . ?
C16 C15 C14 123.26(18) . . ?
C15 C16 C17 117.62(19) . . ?
C15 C16 C20 122.3(2) . . ?
C17 C16 C20 120.0(2) . . ?
C7 C8 O1 117.74(19) . . ?
C7 C8 C3 121.8(2) . . ?
O1 C8 C3 120.44(19) . . ?
O4 C17 C16 120.20(19) . . ?
O4 C17 C18 118.32(18) . . ?
C16 C17 C18 121.4(2) . . ?
C18 C13 O3 117.31(18) . . ?
C18 C13 C14 122.8(2) . . ?
O3 C13 C14 119.76(19) . . ?
C16 C20 C16 106.7(2) 4_565 . ?
C16 C20 C19 113.83(17) 4_565 . ?
C16 C20 C19 113.83(17) . . ?
C15 C14 C13 116.64(19) . . ?
C15 C14 C11 122.76(18) . . ?
C13 C14 C11 120.59(19) . . ?
C3 C2 C3 107.5(2) . 4_565 ?
C3 C2 C1 113.68(18) . . ?
C3 C2 C1 113.68(18) 4_565 . ?
C6 C7 C8 117.3(2) . . ?
C6 C7 C22 120.1(2) . . ?
C8 C7 C22 122.5(2) . . ?
C14 C11 C5 109.70(16) . . ?
C14 C11 C10 112.7(2) . . ?
C5 C11 C10 113.94(19) . . ?
O1 C9 O1 112.4(3) 4_565 . ?
C5 C6 C7 123.20(19) . . ?
C5 C6 O2 120.5(2) . . ?
C7 C6 O2 116.23(19) . . ?
C33 C29 C30 117.5(2) . . ?
C33 C29 S2 126.13(19) . . ?
C30 C29 S2 116.4(2) . . ?
C18 C28 S2 107.84(16) . . ?
O4 C21 O4 112.9(3) 4_565 . ?
O3 C12 O2 112.31(19) . . ?
C7 C22 S1 113.05(17) . . ?
C29 C33 C32 119.1(2) . . ?
N2 C32 C33 123.9(3) . . ?
C24 C23 C27 116.6(3) . . ?
C24 C23 S1 128.0(2) . . ?
C27 C23 S1 115.4(2) . . ?
C25 C24 C23 119.5(2) . . ?
N1 C25 C24 124.1(3) . . ?
C31 C30 C29 118.9(3) . . ?
N2 C31 C30 124.8(3) . . ?
C26 C27 C23 120.0(3) . . ?
N1 C26 C27 124.2(3) . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.056


# 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 0.039 0.710 0.205 1824 450 ' '
_platon_squeeze_details          
;
;
