# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_Py
_database_code_depnum_ccdc_archive 'CCDC 1963722'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cu6 (C20 H26 N4 S)3], (C5 H5 N)'
_chemical_formula_sum            'C65 H83 Cu6 N13 S3'
_chemical_formula_weight         1523.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   19.5415(9)
_cell_length_b                   24.1626(11)
_cell_length_c                   15.6523(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.968(5)
_cell_angle_gamma                90.00
_cell_volume                     6901.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6657
_cell_measurement_theta_min      3.5030
_cell_measurement_theta_max      75.8060

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29961
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         78.18
_reflns_number_total             14333
_reflns_number_gt                9613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1669P)²+32.4788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14333
_refine_ls_number_parameters     772
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1392
_refine_ls_wR_factor_ref         0.4024
_refine_ls_wR_factor_gt          0.3776
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03521(8) 0.51417(6) 0.64137(10) 0.0831(4) Uani 1 1 d . . .
Cu2 Cu 0.11333(9) 0.51028(6) 0.49261(10) 0.0863(5) Uani 1 1 d . . .
Cu3 Cu 0.09955(9) 0.40102(7) 0.59753(11) 0.0924(5) Uani 1 1 d . . .
Cu4 Cu 0.37476(14) 0.55536(7) 0.98573(14) 0.1352(9) Uani 1 1 d . . .
Cu5 Cu 0.45035(11) 0.55366(9) 0.8384(2) 0.1482(10) Uani 1 1 d . . .
Cu6 Cu 0.43543(12) 0.44135(8) 0.93867(16) 0.1269(8) Uani 1 1 d . . .
S1 S 0.2088(2) 0.71277(12) 0.6989(3) 0.165(2) Uani 1 1 d . . .
S2 S 0.3848(3) 0.3824(3) 0.5622(4) 0.209(3) Uani 1 1 d . . .
S3 S 0.1693(3) 0.3852(2) 0.9891(3) 0.1622(19) Uani 1 1 d . . .
N1 N 0.0492(4) 0.5788(3) 0.5872(5) 0.0742(18) Uani 1 1 d . . .
N2 N 0.0829(5) 0.5775(3) 0.5253(5) 0.079(2) Uani 1 1 d . . .
N3 N 0.3785(7) 0.6205(4) 0.9236(9) 0.130(5) Uani 1 1 d . . .
N4 N 0.4110(6) 0.6192(4) 0.8617(10) 0.132(5) Uani 1 1 d . . .
N5 N 0.1545(6) 0.4455(4) 0.4701(6) 0.098(3) Uani 1 1 d . . .
N6 N 0.1471(6) 0.3982(4) 0.5146(6) 0.097(3) Uani 1 1 d . . .
N7 N 0.4803(6) 0.4878(6) 0.8063(12) 0.153(6) Uani 1 1 d . . .
N8 N 0.4741(6) 0.4406(5) 0.8522(11) 0.141(5) Uani 1 1 d . . .
N9 N 0.0321(5) 0.4520(4) 0.7103(7) 0.094(2) Uani 1 1 d . . .
N10 N 0.0614(5) 0.4029(4) 0.6893(7) 0.097(3) Uani 1 1 d . . .
N11 N 0.3846(7) 0.4417(4) 1.0198(6) 0.119(4) Uani 1 1 d . . .
N12 N 0.3604(8) 0.4899(4) 1.0401(8) 0.139(5) Uani 1 1 d . . .
C1 C 0.0510(10) 0.6504(9) 0.7610(8) 0.183(8) Uani 1 1 d DU . .
H1A H 0.0256 0.6603 0.8011 0.274 Uiso 1 1 calc R . .
H1B H 0.0884 0.6773 0.7660 0.274 Uiso 1 1 calc R . .
H1C H 0.0732 0.6146 0.7778 0.274 Uiso 1 1 calc R . .
C2 C -0.0014(7) 0.6486(7) 0.6656(8) 0.130(5) Uani 1 1 d DU . .
H2A H -0.0242 0.6845 0.6475 0.156 Uiso 1 1 calc R . .
H2B H -0.0395 0.6215 0.6595 0.156 Uiso 1 1 calc R . .
C3 C 0.0415(6) 0.6330(4) 0.6074(6) 0.085(3) Uani 1 1 d D . .
C4 C 0.0696(6) 0.6662(4) 0.5546(7) 0.091(3) Uani 1 1 d . . .
C5 C 0.0965(6) 0.6300(5) 0.5049(7) 0.095(3) Uani 1 1 d D . .
C6 C 0.1241(8) 0.6410(8) 0.4283(9) 0.146(6) Uani 1 1 d DU . .
H6A H 0.1115 0.6108 0.3846 0.175 Uiso 1 1 calc R . .
H6B H 0.1033 0.6750 0.3965 0.175 Uiso 1 1 calc R . .
C7 C 0.2045(8) 0.6460(10) 0.4730(14) 0.213(10) Uani 1 1 d DU . .
H7A H 0.2258 0.6529 0.4275 0.319 Uiso 1 1 calc R . .
H7B H 0.2239 0.6122 0.5046 0.319 Uiso 1 1 calc R . .
H7C H 0.2158 0.6761 0.5159 0.319 Uiso 1 1 calc R . .
C8 C 0.0747(8) 0.7285(4) 0.5568(9) 0.117(5) Uani 1 1 d . . .
H8A H 0.0328 0.7434 0.5684 0.141 Uiso 1 1 calc R . .
H8B H 0.0720 0.7415 0.4971 0.141 Uiso 1 1 calc R . .
C9 C 0.1441(7) 0.7511(4) 0.6283(8) 0.097(3) Uani 1 1 d . . .
C10 C 0.1658(10) 0.8040(6) 0.6425(14) 0.167(8) Uani 1 1 d . . .
H10 H 0.1388 0.8331 0.6076 0.201 Uiso 1 1 calc R . .
C11 C 0.2340(10) 0.8117(5) 0.7157(13) 0.155(7) Uani 1 1 d . . .
H11 H 0.2548 0.8461 0.7356 0.187 Uiso 1 1 calc R . .
C12 C 0.2629(7) 0.7663(4) 0.7506(9) 0.112(4) Uani 1 1 d . . .
C13 C 0.3347(9) 0.7612(5) 0.8323(15) 0.198(11) Uani 1 1 d . . .
H13A H 0.3731 0.7800 0.8181 0.238 Uiso 1 1 calc R . .
H13B H 0.3293 0.7798 0.8845 0.238 Uiso 1 1 calc R . .
C14 C 0.2286(9) 0.6725(12) 0.9453(17) 0.249(13) Uani 1 1 d DU . .
H14A H 0.2018 0.6815 0.9843 0.374 Uiso 1 1 calc R . .
H14B H 0.2248 0.6335 0.9328 0.374 Uiso 1 1 calc R . .
H14C H 0.2086 0.6926 0.8889 0.374 Uiso 1 1 calc R . .
C15 C 0.3068(10) 0.6877(9) 0.9916(11) 0.178(8) Uani 1 1 d DU . .
H15A H 0.3280 0.6681 1.0491 0.213 Uiso 1 1 calc R . .
H15B H 0.3119 0.7272 1.0034 0.213 Uiso 1 1 calc R . .
C16 C 0.3430(7) 0.6710(5) 0.9261(10) 0.132(6) Uani 1 1 d D . .
C17 C 0.3578(9) 0.7014(6) 0.8583(14) 0.145(7) Uani 1 1 d . . .
C18 C 0.3978(8) 0.6708(6) 0.8199(10) 0.146(7) Uani 1 1 d D . .
C19 C 0.4385(10) 0.6876(9) 0.7593(13) 0.189(8) Uani 1 1 d DU . .
H19A H 0.4458 0.7273 0.7612 0.226 Uiso 1 1 calc R . .
H19B H 0.4859 0.6695 0.7778 0.226 Uiso 1 1 calc R . .
C20 C 0.3909(13) 0.6694(11) 0.6663(12) 0.233(11) Uani 1 1 d DU . .
H20A H 0.4131 0.6796 0.6229 0.349 Uiso 1 1 calc R . .
H20B H 0.3438 0.6870 0.6501 0.349 Uiso 1 1 calc R . .
H20C H 0.3849 0.6300 0.6657 0.349 Uiso 1 1 calc R . .
C21 C 0.2783(10) 0.5035(8) 0.4071(14) 0.191(8) Uani 1 1 d DU . .
H21A H 0.2875 0.5317 0.3693 0.286 Uiso 1 1 calc R . .
H21B H 0.3168 0.4765 0.4224 0.286 Uiso 1 1 calc R . .
H21C H 0.2766 0.5200 0.4621 0.286 Uiso 1 1 calc R . .
C22 C 0.2075(9) 0.4765(7) 0.3569(10) 0.160(6) Uani 1 1 d DU . .
H22A H 0.2085 0.4589 0.3017 0.192 Uiso 1 1 calc R . .
H22B H 0.1679 0.5033 0.3404 0.192 Uiso 1 1 calc R . .
C23 C 0.1978(8) 0.4342(5) 0.4219(8) 0.132(6) Uani 1 1 d D . .
C24 C 0.2226(10) 0.3794(6) 0.4383(9) 0.134(6) Uani 1 1 d . . .
C25 C 0.1871(10) 0.3571(5) 0.4954(9) 0.131(5) Uani 1 1 d D . .
C26 C 0.1790(9) 0.2976(5) 0.5214(11) 0.156(6) Uani 1 1 d DU . .
H26A H 0.1314 0.2915 0.5262 0.187 Uiso 1 1 calc R . .
H26B H 0.1851 0.2721 0.4769 0.187 Uiso 1 1 calc R . .
C27 C 0.2389(13) 0.2911(9) 0.6119(14) 0.265(14) Uani 1 1 d DU . .
H27A H 0.2377 0.2543 0.6343 0.398 Uiso 1 1 calc R . .
H27B H 0.2322 0.3174 0.6543 0.398 Uiso 1 1 calc R . .
H27C H 0.2853 0.2975 0.6054 0.398 Uiso 1 1 calc R . .
C28 C 0.2778(13) 0.3488(7) 0.4041(10) 0.171(9) Uani 1 1 d . . .
H28A H 0.2645 0.3100 0.3965 0.205 Uiso 1 1 calc R . .
H28B H 0.2724 0.3633 0.3442 0.205 Uiso 1 1 calc R . .
C29 C 0.3587(12) 0.3529(6) 0.4653(13) 0.142(6) Uani 1 1 d . . .
C30 C 0.4175(15) 0.3307(7) 0.4444(17) 0.187(11) Uani 1 1 d . . .
H30 H 0.4171 0.3132 0.3913 0.225 Uiso 1 1 calc R . .
C31 C 0.4771(18) 0.3420(11) 0.525(2) 0.230(14) Uani 1 1 d . . .
H31 H 0.5205 0.3257 0.5265 0.276 Uiso 1 1 calc R . .
C32 C 0.4844(11) 0.3690(6) 0.5959(15) 0.134(6) Uani 1 1 d . . .
C33 C 0.5387(11) 0.3898(10) 0.676(2) 0.200(10) Uani 1 1 d . . .
H33A H 0.5699 0.4148 0.6579 0.240 Uiso 1 1 calc R . .
H33B H 0.5690 0.3590 0.7080 0.240 Uiso 1 1 calc R . .
C34 C 0.4547(15) 0.5313(11) 0.6018(16) 0.277(15) Uani 1 1 d DU . .
H34A H 0.4635 0.5597 0.5642 0.415 Uiso 1 1 calc R . .
H34B H 0.4155 0.5424 0.6214 0.415 Uiso 1 1 calc R . .
H34C H 0.4414 0.4976 0.5673 0.415 Uiso 1 1 calc R . .
C35 C 0.5222(11) 0.5221(10) 0.6832(17) 0.239(12) Uani 1 1 d DU . .
H35A H 0.5350 0.5549 0.7213 0.287 Uiso 1 1 calc R . .
H35B H 0.5632 0.5121 0.6651 0.287 Uiso 1 1 calc R . .
C36 C 0.5019(10) 0.4749(8) 0.7327(17) 0.198(11) Uani 1 1 d D . .
C37 C 0.5128(8) 0.4190(8) 0.7410(17) 0.166(8) Uani 1 1 d . . .
C38 C 0.4933(7) 0.3958(6) 0.8058(15) 0.158(8) Uani 1 1 d D . .
C39 C 0.5001(8) 0.3384(6) 0.8428(12) 0.152(6) Uani 1 1 d DU . .
H39A H 0.5039 0.3388 0.9063 0.182 Uiso 1 1 calc R . .
H39B H 0.5431 0.3203 0.8387 0.182 Uiso 1 1 calc R . .
C40 C 0.4319(10) 0.3093(6) 0.7847(13) 0.178(7) Uani 1 1 d DU . .
H40A H 0.4319 0.2723 0.8071 0.267 Uiso 1 1 calc R . .
H40B H 0.4301 0.3080 0.7226 0.267 Uiso 1 1 calc R . .
H40C H 0.3899 0.3289 0.7870 0.267 Uiso 1 1 calc R . .
C41 C 0.0397(12) 0.5137(8) 0.8977(13) 0.220(11) Uani 1 1 d DU . .
H41A H 0.0213 0.5435 0.9239 0.330 Uiso 1 1 calc R . .
H41B H 0.0773 0.5274 0.8772 0.330 Uiso 1 1 calc R . .
H41C H 0.0596 0.4854 0.9428 0.330 Uiso 1 1 calc R . .
C42 C -0.0215(8) 0.4901(7) 0.8181(11) 0.154(6) Uani 1 1 d D . .
H42A H -0.0419 0.5178 0.7710 0.185 Uiso 1 1 calc R . .
H42B H -0.0602 0.4759 0.8373 0.185 Uiso 1 1 calc R . .
C43 C 0.0138(7) 0.4443(5) 0.7841(9) 0.114(4) Uani 1 1 d DU . .
C44 C 0.0332(9) 0.3902(7) 0.8160(11) 0.125(4) Uani 1 1 d U . .
C45 C 0.0595(8) 0.3655(5) 0.7545(10) 0.120(4) Uani 1 1 d DU . .
C46 C 0.1055(10) 0.3129(7) 0.7751(14) 0.203(9) Uani 1 1 d DU . .
H46A H 0.1532 0.3192 0.7711 0.244 Uiso 1 1 calc R . .
H46B H 0.1118 0.2986 0.8354 0.244 Uiso 1 1 calc R . .
C47 C 0.0605(14) 0.2751(7) 0.7021(17) 0.245(12) Uani 1 1 d DU . .
H47A H 0.0846 0.2399 0.7083 0.367 Uiso 1 1 calc R . .
H47B H 0.0543 0.2907 0.6434 0.367 Uiso 1 1 calc R . .
H47C H 0.0133 0.2702 0.7072 0.367 Uiso 1 1 calc R . .
C48 C 0.0222(12) 0.3653(8) 0.8998(17) 0.185(10) Uani 1 1 d . . .
H48A H -0.0176 0.3850 0.9097 0.222 Uiso 1 1 calc R . .
H48B H 0.0067 0.3272 0.8861 0.222 Uiso 1 1 calc R . .
C49 C 0.0864(14) 0.3663(7) 0.9861(16) 0.167(9) Uani 1 1 d . . .
C50 C 0.087(2) 0.3631(17) 1.073(2) 0.25(2) Uani 1 1 d . . .
H50 H 0.0436 0.3610 1.0855 0.295 Uiso 1 1 calc R . .
C51 C 0.150(3) 0.3633(17) 1.136(3) 0.28(3) Uani 1 1 d . . .
H51 H 0.1591 0.3530 1.1965 0.341 Uiso 1 1 calc R . .
C52 C 0.2050(17) 0.3805(6) 1.1046(13) 0.169(11) Uani 1 1 d . . .
C53 C 0.2778(18) 0.3925(9) 1.1567(12) 0.218(16) Uani 1 1 d . . .
H53A H 0.3024 0.3582 1.1818 0.262 Uiso 1 1 calc R . .
H53B H 0.2786 0.4156 1.2077 0.262 Uiso 1 1 calc R . .
C54 C 0.3318(12) 0.3177(7) 0.9664(14) 0.231(12) Uani 1 1 d D . .
H54A H 0.3449 0.2803 0.9585 0.346 Uiso 1 1 calc R . .
H54B H 0.3314 0.3396 0.9150 0.346 Uiso 1 1 calc R . .
H54C H 0.2840 0.3183 0.9706 0.346 Uiso 1 1 calc R . .
C55 C 0.3862(9) 0.3410(5) 1.0518(10) 0.147(6) Uani 1 1 d D . .
H55A H 0.4351 0.3403 1.0491 0.176 Uiso 1 1 calc R . .
H55B H 0.3866 0.3199 1.1047 0.176 Uiso 1 1 calc R . .
C56 C 0.3623(10) 0.3991(4) 1.0574(9) 0.140(6) Uani 1 1 d D . .
C57 C 0.3227(14) 0.4224(7) 1.1044(10) 0.177(10) Uani 1 1 d . . .
C58 C 0.3204(11) 0.4782(6) 1.0933(8) 0.171(9) Uani 1 1 d D . .
C59 C 0.2975(10) 0.5272(7) 1.1346(13) 0.182(8) Uani 1 1 d DU . .
H59A H 0.3044 0.5203 1.1982 0.219 Uiso 1 1 calc R . .
H59B H 0.3254 0.5597 1.1310 0.219 Uiso 1 1 calc R . .
C60 C 0.2184(10) 0.5347(9) 1.0791(16) 0.215(10) Uani 1 1 d DU . .
H60A H 0.1987 0.5640 1.1047 0.323 Uiso 1 1 calc R . .
H60B H 0.1925 0.5009 1.0793 0.323 Uiso 1 1 calc R . .
H60C H 0.2130 0.5439 1.0173 0.323 Uiso 1 1 calc R . .
N13 N 0.2744(6) 0.5221(6) 0.6847(7) 0.208(8) Uani 1 1 d G . .
C62 C 0.2383(7) 0.5521(4) 0.7315(9) 0.158(6) Uani 1 1 d GU . .
H62 H 0.2296 0.5897 0.7201 0.190 Uiso 1 1 calc R . .
C63 C 0.2152(6) 0.5259(6) 0.7956(8) 0.151(6) Uani 1 1 d GU . .
H63 H 0.1911 0.5460 0.8270 0.181 Uiso 1 1 calc R . .
C64 C 0.2283(7) 0.4697(6) 0.8128(7) 0.170(7) Uani 1 1 d GU . .
H64 H 0.2128 0.4522 0.8556 0.204 Uiso 1 1 calc R . .
C65 C 0.2644(7) 0.4397(4) 0.7659(9) 0.152(6) Uani 1 1 d GU . .
H65 H 0.2731 0.4021 0.7774 0.183 Uiso 1 1 calc R . .
C66 C 0.2874(6) 0.4659(6) 0.7018(8) 0.152(6) Uani 1 1 d GU . .
H66 H 0.3116 0.4458 0.6705 0.183 Uiso 1 1 calc R . .


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 N1 1.843(8) . ?
Cu1 N9 1.862(9) . ?
Cu1 Cu2 2.969(2) 3_566 ?
Cu2 N5 1.851(9) . ?
Cu2 N2 1.863(7) . ?
Cu2 Cu1 2.969(2) 3_566 ?
Cu3 N10 1.840(9) . ?
Cu3 N6 1.848(10) . ?
Cu4 N12 1.864(12) . ?
Cu4 N3 1.866(11) . ?
Cu5 N7 1.827(18) . ?
Cu5 N4 1.854(15) . ?
Cu6 N8 1.771(18) . ?
Cu6 N11 1.871(12) . ?
S1 C9 1.637(11) . ?
S1 C12 1.683(11) . ?
S2 C29 1.587(19) . ?
S2 C32 1.855(19) . ?
S3 C49 1.67(2) . ?
S3 C52 1.693(19) . ?
N1 N2 1.353(10) . ?
N1 C3 1.368(11) . ?
N2 C5 1.356(13) . ?
N3 N4 1.34(2) . ?
N3 C16 1.410(17) . ?
N4 C18 1.387(16) . ?
N5 C23 1.349(14) . ?
N5 N6 1.371(13) . ?
N6 C25 1.363(15) . ?
N7 N8 1.376(16) . ?
N7 C36 1.40(3) . ?
N8 C38 1.43(2) . ?
N9 C43 1.340(14) . ?
N9 N10 1.408(13) . ?
N10 C45 1.374(15) . ?
N11 C56 1.334(17) . ?
N11 N12 1.338(16) . ?
N12 C58 1.36(2) . ?
C1 C2 1.479(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.491(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.398(15) . ?
C4 C5 1.393(14) . ?
C4 C8 1.508(14) . ?
C5 C6 1.505(9) . ?
C6 C7 1.478(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.517(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.339(18) . ?
C10 C11 1.43(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.264(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.528(19) . ?
C13 C17 1.526(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.484(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.494(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.40(2) . ?
C17 C18 1.36(2) . ?
C18 C19 1.494(10) . ?
C19 C20 1.486(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.476(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.500(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.402(16) . ?
C24 C25 1.42(2) . ?
C24 C28 1.55(2) . ?
C25 C26 1.516(9) . ?
C26 C27 1.488(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.53(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.41(2) . ?
C30 C31 1.41(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.25(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.41(3) . ?
C33 C37 1.47(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.487(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.509(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.36(2) . ?
C37 C38 1.33(2) . ?
C38 C39 1.490(9) . ?
C39 C40 1.494(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.497(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.498(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.402(18) . ?
C44 C45 1.378(19) . ?
C44 C48 1.53(2) . ?
C45 C46 1.523(10) . ?
C46 C47 1.482(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.48(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.36(3) . ?
C50 C51 1.29(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.39(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.39(3) . ?
C53 C57 1.57(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.489(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.492(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.37(3) . ?
C57 C58 1.36(2) . ?
C58 C59 1.492(9) . ?
C59 C60 1.488(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N13 C62 1.3900 . ?
N13 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 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
N1 Cu1 N9 172.0(4) . . ?
N1 Cu1 Cu2 96.4(2) . 3_566 ?
N9 Cu1 Cu2 91.3(3) . 3_566 ?
N5 Cu2 N2 173.2(4) . . ?
N5 Cu2 Cu1 94.5(3) . 3_566 ?
N2 Cu2 Cu1 92.3(3) . 3_566 ?
N10 Cu3 N6 174.2(5) . . ?
N12 Cu4 N3 173.9(6) . . ?
N7 Cu5 N4 174.3(6) . . ?
N8 Cu6 N11 173.8(5) . . ?
C9 S1 C12 95.1(6) . . ?
C29 S2 C32 98.0(9) . . ?
C49 S3 C52 92.1(12) . . ?
N2 N1 C3 108.0(7) . . ?
N2 N1 Cu1 120.1(6) . . ?
C3 N1 Cu1 131.1(6) . . ?
N1 N2 C5 109.5(7) . . ?
N1 N2 Cu2 120.1(6) . . ?
C5 N2 Cu2 129.9(7) . . ?
N4 N3 C16 114.0(12) . . ?
N4 N3 Cu4 118.4(11) . . ?
C16 N3 Cu4 127.2(13) . . ?
N3 N4 C18 105.4(14) . . ?
N3 N4 Cu5 120.1(9) . . ?
C18 N4 Cu5 134.0(14) . . ?
C23 N5 N6 108.5(9) . . ?
C23 N5 Cu2 132.8(9) . . ?
N6 N5 Cu2 118.4(7) . . ?
C25 N6 N5 108.8(10) . . ?
C25 N6 Cu3 130.8(8) . . ?
N5 N6 Cu3 119.8(6) . . ?
N8 N7 C36 110.8(16) . . ?
N8 N7 Cu5 118.8(14) . . ?
C36 N7 Cu5 130.0(11) . . ?
N7 N8 C38 105.9(16) . . ?
N7 N8 Cu6 122.1(13) . . ?
C38 N8 Cu6 131.2(11) . . ?
C43 N9 N10 109.9(9) . . ?
C43 N9 Cu1 133.4(9) . . ?
N10 N9 Cu1 116.4(7) . . ?
C45 N10 N9 105.0(9) . . ?
C45 N10 Cu3 133.7(9) . . ?
N9 N10 Cu3 121.0(7) . . ?
C56 N11 N12 111.6(13) . . ?
C56 N11 Cu6 129.3(11) . . ?
N12 N11 Cu6 118.9(9) . . ?
N11 N12 C58 107.1(11) . . ?
N11 N12 Cu4 120.4(12) . . ?
C58 N12 Cu4 132.0(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 106.6(8) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N1 C3 C4 108.3(8) . . ?
N1 C3 C2 121.1(10) . . ?
C4 C3 C2 129.8(11) . . ?
C5 C4 C3 106.0(9) . . ?
C5 C4 C8 127.2(12) . . ?
C3 C4 C8 126.6(11) . . ?
N2 C5 C4 108.2(9) . . ?
N2 C5 C6 120.6(11) . . ?
C4 C5 C6 130.4(12) . . ?
C7 C6 C5 105.1(8) . . ?
C7 C6 H6A 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 114.3(9) . . ?
C4 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C4 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 127.7(11) . . ?
C10 C9 S1 107.8(11) . . ?
C8 C9 S1 124.4(8) . . ?
C9 C10 C11 113.9(13) . . ?
C9 C10 H10 123.0 . . ?
C11 C10 H10 123.0 . . ?
C12 C11 C10 112.3(13) . . ?
C12 C11 H11 123.8 . . ?
C10 C11 H11 123.8 . . ?
C11 C12 C13 124.5(12) . . ?
C11 C12 S1 110.6(11) . . ?
C13 C12 S1 124.8(8) . . ?
C17 C13 C12 113.3(12) . . ?
C17 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C17 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 104.8(9) . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 N3 101.2(14) . . ?
C17 C16 C15 130.8(15) . . ?
N3 C16 C15 127.7(15) . . ?
C18 C17 C16 110.9(12) . . ?
C18 C17 C13 124(2) . . ?
C16 C17 C13 125(2) . . ?
C17 C18 N4 108.5(14) . . ?
C17 C18 C19 130.6(16) . . ?
N4 C18 C19 119.5(17) . . ?
C20 C19 C18 104.7(9) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 105.2(8) . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N5 C23 C24 109.4(11) . . ?
N5 C23 C22 119.9(12) . . ?
C24 C23 C22 130.5(13) . . ?
C23 C24 C25 105.1(11) . . ?
C23 C24 C28 128.5(15) . . ?
C25 C24 C28 126.4(13) . . ?
N6 C25 C24 108.0(10) . . ?
N6 C25 C26 120.6(14) . . ?
C24 C25 C26 130.6(13) . . ?
C27 C26 C25 103.5(8) . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
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 . . ?
C29 C28 C24 116.3(13) . . ?
C29 C28 H28A 108.2 . . ?
C24 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C24 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C28 125.2(19) . . ?
C30 C29 S2 112.5(19) . . ?
C28 C29 S2 122.2(10) . . ?
C29 C30 C31 101.4(18) . . ?
C29 C30 H30 129.3 . . ?
C31 C30 H30 129.3 . . ?
C32 C31 C30 134(3) . . ?
C32 C31 H31 113.0 . . ?
C30 C31 H31 113.0 . . ?
C31 C32 C33 142(2) . . ?
C31 C32 S2 94(2) . . ?
C33 C32 S2 124.7(12) . . ?
C32 C33 C37 116.7(17) . . ?
C32 C33 H33A 108.1 . . ?
C37 C33 H33A 108.1 . . ?
C32 C33 H33B 108.1 . . ?
C37 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 103.7(9) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 N7 103.0(17) . . ?
C37 C36 C35 137(2) . . ?
N7 C36 C35 118(2) . . ?
C38 C37 C36 114.3(19) . . ?
C38 C37 C33 126(2) . . ?
C36 C37 C33 119(2) . . ?
C37 C38 N8 105.6(14) . . ?
C37 C38 C39 133(2) . . ?
N8 C38 C39 120.8(18) . . ?
C38 C39 C40 105.5(8) . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 104.2(8) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
N9 C43 C44 108.4(11) . . ?
N9 C43 C42 120.1(12) . . ?
C44 C43 C42 131.5(13) . . ?
C45 C44 C43 106.1(12) . . ?
C45 C44 C48 129.2(15) . . ?
C43 C44 C48 124.6(15) . . ?
N10 C45 C44 110.6(12) . . ?
N10 C45 C46 122.4(14) . . ?
C44 C45 C46 123.5(15) . . ?
C47 C46 C45 102.1(8) . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C45 C46 H46B 111.4 . . ?
H46A C46 H46B 109.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 116.3(15) . . ?
C49 C48 H48A 108.2 . . ?
C44 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C44 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C50 C49 C48 128(3) . . ?
C50 C49 S3 109(3) . . ?
C48 C49 S3 121.9(11) . . ?
C51 C50 C49 115(4) . . ?
C51 C50 H50 122.4 . . ?
C49 C50 H50 122.4 . . ?
C50 C51 C52 112(3) . . ?
C50 C51 H51 123.8 . . ?
C52 C51 H51 123.8 . . ?
C53 C52 C51 127(3) . . ?
C53 C52 S3 123.7(17) . . ?
C51 C52 S3 109(3) . . ?
C52 C53 C57 115.7(16) . . ?
C52 C53 H53A 108.3 . . ?
C57 C53 H53A 108.3 . . ?
C52 C53 H53B 108.3 . . ?
C57 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54 C55 C56 105.7(8) . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
N11 C56 C57 104.9(11) . . ?
N11 C56 C55 122.8(16) . . ?
C57 C56 C55 132.1(16) . . ?
C58 C57 C56 109.9(17) . . ?
C58 C57 C53 122(2) . . ?
C56 C57 C53 128.3(16) . . ?
C57 C58 N12 106.5(15) . . ?
C57 C58 C59 137.2(19) . . ?
N12 C58 C59 115.3(16) . . ?
C60 C59 C58 104.7(9) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 N13 C66 120.0 . . ?
N13 C62 C63 120.0 . . ?
N13 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 N13 120.0 . . ?
C65 C66 H66 120.0 . . ?
N13 C66 H66 120.0 . . ?

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
N9 Cu1 N1 N2 102(3) . . . . ?
Cu2 Cu1 N1 N2 -92.5(7) 3_566 . . . ?
N9 Cu1 N1 C3 -66(3) . . . . ?
Cu2 Cu1 N1 C3 99.2(9) 3_566 . . . ?
C3 N1 N2 C5 -0.5(11) . . . . ?
Cu1 N1 N2 C5 -171.3(7) . . . . ?
C3 N1 N2 Cu2 172.2(7) . . . . ?
Cu1 N1 N2 Cu2 1.5(10) . . . . ?
N5 Cu2 N2 N1 -98(3) . . . . ?
Cu1 Cu2 N2 N1 82.4(7) 3_566 . . . ?
N5 Cu2 N2 C5 73(3) . . . . ?
Cu1 Cu2 N2 C5 -106.5(10) 3_566 . . . ?
N12 Cu4 N3 N4 -107(7) . . . . ?
N12 Cu4 N3 C16 65(7) . . . . ?
C16 N3 N4 C18 0.2(15) . . . . ?
Cu4 N3 N4 C18 173.1(8) . . . . ?
C16 N3 N4 Cu5 -172.3(8) . . . . ?
Cu4 N3 N4 Cu5 0.6(14) . . . . ?
N7 Cu5 N4 N3 92(7) . . . . ?
N7 Cu5 N4 C18 -78(7) . . . . ?
N2 Cu2 N5 C23 -77(3) . . . . ?
Cu1 Cu2 N5 C23 102.8(12) 3_566 . . . ?
N2 Cu2 N5 N6 97(3) . . . . ?
Cu1 Cu2 N5 N6 -83.5(8) 3_566 . . . ?
C23 N5 N6 C25 1.0(15) . . . . ?
Cu2 N5 N6 C25 -174.1(9) . . . . ?
C23 N5 N6 Cu3 173.1(9) . . . . ?
Cu2 N5 N6 Cu3 -2.0(12) . . . . ?
N10 Cu3 N6 C25 62(5) . . . . ?
N10 Cu3 N6 N5 -108(4) . . . . ?
N4 Cu5 N7 N8 -94(7) . . . . ?
N4 Cu5 N7 C36 77(7) . . . . ?
C36 N7 N8 C38 0.5(17) . . . . ?
Cu5 N7 N8 C38 173.4(9) . . . . ?
C36 N7 N8 Cu6 -170.9(12) . . . . ?
Cu5 N7 N8 Cu6 2.1(15) . . . . ?
N11 Cu6 N8 N7 83(5) . . . . ?
N11 Cu6 N8 C38 -86(5) . . . . ?
N1 Cu1 N9 C43 70(3) . . . . ?
Cu2 Cu1 N9 C43 -95.6(12) 3_566 . . . ?
N1 Cu1 N9 N10 -103(3) . . . . ?
Cu2 Cu1 N9 N10 92.2(8) 3_566 . . . ?
C43 N9 N10 C45 0.1(14) . . . . ?
Cu1 N9 N10 C45 174.0(9) . . . . ?
C43 N9 N10 Cu3 -174.7(8) . . . . ?
Cu1 N9 N10 Cu3 -0.7(11) . . . . ?
N6 Cu3 N10 C45 -62(5) . . . . ?
N6 Cu3 N10 N9 111(4) . . . . ?
N8 Cu6 N11 C56 88(5) . . . . ?
N8 Cu6 N11 N12 -86(5) . . . . ?
C56 N11 N12 C58 -0.1(16) . . . . ?
Cu6 N11 N12 C58 174.9(10) . . . . ?
C56 N11 N12 Cu4 -173.2(9) . . . . ?
Cu6 N11 N12 Cu4 1.8(14) . . . . ?
N3 Cu4 N12 N11 106(7) . . . . ?
N3 Cu4 N12 C58 -65(7) . . . . ?
N2 N1 C3 C4 1.6(11) . . . . ?
Cu1 N1 C3 C4 171.0(7) . . . . ?
N2 N1 C3 C2 172.9(9) . . . . ?
Cu1 N1 C3 C2 -17.7(15) . . . . ?
C1 C2 C3 N1 91.4(16) . . . . ?
C1 C2 C3 C4 -99.4(17) . . . . ?
N1 C3 C4 C5 -2.0(12) . . . . ?
C2 C3 C4 C5 -172.3(11) . . . . ?
N1 C3 C4 C8 -177.8(10) . . . . ?
C2 C3 C4 C8 11.9(19) . . . . ?
N1 N2 C5 C4 -0.8(12) . . . . ?
Cu2 N2 C5 C4 -172.6(7) . . . . ?
N1 N2 C5 C6 -171.5(9) . . . . ?
Cu2 N2 C5 C6 16.7(16) . . . . ?
C3 C4 C5 N2 1.7(13) . . . . ?
C8 C4 C5 N2 177.5(10) . . . . ?
C3 C4 C5 C6 171.2(12) . . . . ?
C8 C4 C5 C6 -13(2) . . . . ?
N2 C5 C6 C7 -96.6(17) . . . . ?
C4 C5 C6 C7 95.1(19) . . . . ?
C5 C4 C8 C9 -87.9(16) . . . . ?
C3 C4 C8 C9 87.0(16) . . . . ?
C4 C8 C9 C10 175.5(17) . . . . ?
C4 C8 C9 S1 -0.5(19) . . . . ?
C12 S1 C9 C10 2.5(15) . . . . ?
C12 S1 C9 C8 179.2(13) . . . . ?
C8 C9 C10 C11 179.8(16) . . . . ?
S1 C9 C10 C11 -4(2) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 -178(2) . . . . ?
C10 C11 C12 S1 -1(2) . . . . ?
C9 S1 C12 C11 -0.7(16) . . . . ?
C9 S1 C12 C13 175.8(17) . . . . ?
C11 C12 C13 C17 -178(2) . . . . ?
S1 C12 C13 C17 6(3) . . . . ?
N4 N3 C16 C17 -0.4(15) . . . . ?
Cu4 N3 C16 C17 -172.6(9) . . . . ?
N4 N3 C16 C15 -174.7(13) . . . . ?
Cu4 N3 C16 C15 13.1(19) . . . . ?
C14 C15 C16 C17 94(2) . . . . ?
C14 C15 C16 N3 -94(2) . . . . ?
N3 C16 C17 C18 0.5(16) . . . . ?
C15 C16 C17 C18 174.5(14) . . . . ?
N3 C16 C17 C13 -177.8(13) . . . . ?
C15 C16 C17 C13 -4(2) . . . . ?
C12 C13 C17 C18 86(2) . . . . ?
C12 C13 C17 C16 -95(2) . . . . ?
C16 C17 C18 N4 -0.4(17) . . . . ?
C13 C17 C18 N4 177.9(12) . . . . ?
C16 C17 C18 C19 -166.9(14) . . . . ?
C13 C17 C18 C19 11(3) . . . . ?
N3 N4 C18 C17 0.1(16) . . . . ?
Cu5 N4 C18 C17 171.1(10) . . . . ?
N3 N4 C18 C19 168.4(12) . . . . ?
Cu5 N4 C18 C19 -20.7(19) . . . . ?
C17 C18 C19 C20 -103(2) . . . . ?
N4 C18 C19 C20 91(2) . . . . ?
N6 N5 C23 C24 -3.0(16) . . . . ?
Cu2 N5 C23 C24 171.1(10) . . . . ?
N6 N5 C23 C22 172.2(11) . . . . ?
Cu2 N5 C23 C22 -13.7(19) . . . . ?
C21 C22 C23 N5 99.6(18) . . . . ?
C21 C22 C23 C24 -86(2) . . . . ?
N5 C23 C24 C25 3.8(18) . . . . ?
C22 C23 C24 C25 -170.7(14) . . . . ?
N5 C23 C24 C28 -175.2(16) . . . . ?
C22 C23 C24 C28 10(3) . . . . ?
N5 N6 C25 C24 1.4(17) . . . . ?
Cu3 N6 C25 C24 -169.6(10) . . . . ?
N5 N6 C25 C26 -169.3(12) . . . . ?
Cu3 N6 C25 C26 20(2) . . . . ?
C23 C24 C25 N6 -3.2(18) . . . . ?
C28 C24 C25 N6 175.9(16) . . . . ?
C23 C24 C25 C26 166.3(15) . . . . ?
C28 C24 C25 C26 -15(3) . . . . ?
N6 C25 C26 C27 -95(2) . . . . ?
C24 C25 C26 C27 97(2) . . . . ?
C23 C24 C28 C29 89(2) . . . . ?
C25 C24 C28 C29 -90(2) . . . . ?
C24 C28 C29 C30 -176.5(16) . . . . ?
C24 C28 C29 S2 5(2) . . . . ?
C32 S2 C29 C30 -0.8(15) . . . . ?
C32 S2 C29 C28 177.9(14) . . . . ?
C28 C29 C30 C31 -175.2(19) . . . . ?
S2 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -8(4) . . . . ?
C30 C31 C32 C33 -170(3) . . . . ?
C30 C31 C32 S2 7(4) . . . . ?
C29 S2 C32 C31 -2.5(17) . . . . ?
C29 S2 C32 C33 175.0(18) . . . . ?
C31 C32 C33 C37 -178(3) . . . . ?
S2 C32 C33 C37 7(3) . . . . ?
N8 N7 C36 C37 -4(2) . . . . ?
Cu5 N7 C36 C37 -175.8(12) . . . . ?
N8 N7 C36 C35 -171.1(13) . . . . ?
Cu5 N7 C36 C35 17(2) . . . . ?
C34 C35 C36 C37 100(3) . . . . ?
C34 C35 C36 N7 -98(3) . . . . ?
N7 C36 C37 C38 6(2) . . . . ?
C35 C36 C37 C38 170(2) . . . . ?
N7 C36 C37 C33 -178.1(17) . . . . ?
C35 C36 C37 C33 -15(4) . . . . ?
C32 C33 C37 C38 85(3) . . . . ?
C32 C33 C37 C36 -90(3) . . . . ?
C36 C37 C38 N8 -6(2) . . . . ?
C33 C37 C38 N8 178.6(18) . . . . ?
C36 C37 C38 C39 -175.0(16) . . . . ?
C33 C37 C38 C39 10(3) . . . . ?
N7 N8 C38 C37 3.2(16) . . . . ?
Cu6 N8 C38 C37 173.5(11) . . . . ?
N7 N8 C38 C39 173.7(11) . . . . ?
Cu6 N8 C38 C39 -16.0(19) . . . . ?
C37 C38 C39 C40 -89(2) . . . . ?
N8 C38 C39 C40 103.4(17) . . . . ?
N10 N9 C43 C44 2.2(15) . . . . ?
Cu1 N9 C43 C44 -170.3(10) . . . . ?
N10 N9 C43 C42 -177.6(11) . . . . ?
Cu1 N9 C43 C42 9.8(19) . . . . ?
C41 C42 C43 N9 -101.0(17) . . . . ?
C41 C42 C43 C44 79(2) . . . . ?
N9 C43 C44 C45 -3.6(17) . . . . ?
C42 C43 C44 C45 176.2(14) . . . . ?
N9 C43 C44 C48 179.3(16) . . . . ?
C42 C43 C44 C48 -1(3) . . . . ?
N9 N10 C45 C44 -2.4(16) . . . . ?
Cu3 N10 C45 C44 171.3(11) . . . . ?
N9 N10 C45 C46 -161.7(12) . . . . ?
Cu3 N10 C45 C46 12(2) . . . . ?
C43 C44 C45 N10 3.7(18) . . . . ?
C48 C44 C45 N10 -179.4(17) . . . . ?
C43 C44 C45 C46 162.8(14) . . . . ?
C48 C44 C45 C46 -20(3) . . . . ?
N10 C45 C46 C47 -82(2) . . . . ?
C44 C45 C46 C47 121(2) . . . . ?
C45 C44 C48 C49 87(3) . . . . ?
C43 C44 C48 C49 -97(2) . . . . ?
C44 C48 C49 C50 158(3) . . . . ?
C44 C48 C49 S3 -8(3) . . . . ?
C52 S3 C49 C50 7(2) . . . . ?
C52 S3 C49 C48 175.5(18) . . . . ?
C48 C49 C50 C51 178(4) . . . . ?
S3 C49 C50 C51 -14(5) . . . . ?
C49 C50 C51 C52 15(6) . . . . ?
C50 C51 C52 C53 171(4) . . . . ?
C50 C51 C52 S3 -9(5) . . . . ?
C49 S3 C52 C53 -179(2) . . . . ?
C49 S3 C52 C51 1(2) . . . . ?
C51 C52 C53 C57 -168(2) . . . . ?
S3 C52 C53 C57 12(3) . . . . ?
N12 N11 C56 C57 -0.6(17) . . . . ?
Cu6 N11 C56 C57 -174.9(12) . . . . ?
N12 N11 C56 C55 -175.1(11) . . . . ?
Cu6 N11 C56 C55 11(2) . . . . ?
C54 C55 C56 N11 -89.2(19) . . . . ?
C54 C55 C56 C57 98(2) . . . . ?
N11 C56 C57 C58 1(2) . . . . ?
C55 C56 C57 C58 174.8(15) . . . . ?
N11 C56 C57 C53 175.0(19) . . . . ?
C55 C56 C57 C53 -11(3) . . . . ?
C52 C53 C57 C58 84(2) . . . . ?
C52 C53 C57 C56 -89(3) . . . . ?
C56 C57 C58 N12 -1(2) . . . . ?
C53 C57 C58 N12 -175.6(17) . . . . ?
C56 C57 C58 C59 -168.8(17) . . . . ?
C53 C57 C58 C59 17(3) . . . . ?
N11 N12 C58 C57 0.8(18) . . . . ?
Cu4 N12 C58 C57 172.7(12) . . . . ?
N11 N12 C58 C59 171.5(11) . . . . ?
Cu4 N12 C58 C59 -17(2) . . . . ?
C57 C58 C59 C60 -89(3) . . . . ?
N12 C58 C59 C60 104(2) . . . . ?
C66 N13 C62 C63 0.0 . . . . ?
N13 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N13 0.0 . . . . ?
C62 N13 C66 C65 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        78.18
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.095
# start Validation Reply Form
_vrf_PLAT084_Py                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The diffraction of Py was very weak, and data was not good enough.
;
_vrf_PLAT230_Py                  
;
PROBLEM: Hirshfeld Test Diff for    C45      --C46      .        7.6 s.u.  
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT234_Py                  
;
PROBLEM: Large Hirshfeld Difference S2       --C29      .       0.26 Ang.  
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT241_Py                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT242_Py                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check 
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT341_Py                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02713 Ang.  
RESPONSE: The diffraction of Py was very weak, and data was not good enough.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph
_database_code_depnum_ccdc_archive 'CCDC 1963726'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H77 Cu6 N12 S3, C6 H6'
_chemical_formula_sum            'C66 H84 Cu6 N12 S3'
_chemical_formula_weight         1522.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.5811(9)
_cell_length_b                   24.1470(10)
_cell_length_c                   15.6493(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.884(7)
_cell_angle_gamma                90.00
_cell_volume                     6913.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.5140
_cell_measurement_theta_min      3.5330
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24417
_diffrn_reflns_theta_full        78.19
_diffrn_reflns_theta_max         78.19
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9318
_reflns_number_total             14192
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         14192
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.1583
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1409P)²+38.4712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3886
_refine_ls_wR_factor_ref         0.4140
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C5-C6 = C6-C7 = C14-C15 = C15-C16 = C18-C19 = C19-C20 = C21-
 C22 = C22-C23 = C25-C26 = C26-C27 = C34-C35 = C35-C36 = C38-C39 = C39-C40 =
 C41-C42 = C42-C43 = C45-C46 = C46-C47 = C54-C55 = C55-C56 = C58-C59 = C59-C60
 1.5 with sigma of 0.01
 C1-C3 = C5-C7 = C14-C16 = C18-C20 = C21-C23 = C25-C27 = C34-C36 = C38-C40 =
 C41-C43 = C45-C47 = C54-C56 = C58-C60
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B)
4.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C50(H50), C51(H51), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66)
4.d Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.03543(9) 0.51383(7) 0.64155(12) 0.0820(5) Uani 1 d . . . .
Cu2 Cu 0.11294(11) 0.50997(7) 0.49257(11) 0.0866(5) Uani 1 d . . . .
Cu3 Cu 0.10026(10) 0.40093(7) 0.59774(13) 0.0911(5) Uani 1 d . . . .
Cu4 Cu 0.37447(16) 0.55568(8) 0.98482(15) 0.1402(11) Uani 1 d . . . .
Cu5 Cu 0.44954(12) 0.55351(10) 0.8379(2) 0.1505(12) Uani 1 d . . . .
Cu6 Cu 0.43559(14) 0.44141(9) 0.93919(19) 0.1304(10) Uani 1 d . . . .
S1 S 0.2083(2) 0.71274(13) 0.6978(4) 0.153(2) Uani 1 d . . . .
S2 S 0.3854(4) 0.3827(3) 0.5637(4) 0.213(4) Uani 1 d . . . .
S3 S 0.1709(4) 0.3848(2) 0.9895(3) 0.163(2) Uani 1 d . . . .
N1 N 0.0487(4) 0.5787(3) 0.5856(6) 0.072(2) Uani 1 d . . . .
N2 N 0.0821(5) 0.5771(3) 0.5251(6) 0.078(2) Uani 1 d . . . .
N3 N 0.3774(8) 0.6206(5) 0.9227(10) 0.132(6) Uani 1 d . . . .
N4 N 0.4113(6) 0.6190(5) 0.8601(12) 0.131(6) Uani 1 d . . . .
N5 N 0.1539(7) 0.4447(5) 0.4699(6) 0.099(3) Uani 1 d . . . .
N6 N 0.1489(7) 0.3976(4) 0.5156(7) 0.100(3) Uani 1 d . . . .
N7 N 0.4808(7) 0.4876(6) 0.8079(12) 0.137(5) Uani 1 d . . . .
N8 N 0.4749(7) 0.4401(5) 0.8549(12) 0.145(6) Uani 1 d . . . .
N9 N 0.0324(5) 0.4513(4) 0.7093(8) 0.091(3) Uani 1 d . . . .
N10 N 0.0618(6) 0.4023(4) 0.6899(8) 0.093(3) Uani 1 d . . . .
N11 N 0.3849(8) 0.4418(5) 1.0202(7) 0.123(5) Uani 1 d . . . .
N12 N 0.3611(9) 0.4905(5) 1.0411(8) 0.138(6) Uani 1 d . . . .
C1 C 0.0513(11) 0.6511(9) 0.7610(8) 0.176(8) Uani 1 d . . D U
H1A H 0.0262 0.6610 0.8015 0.264 Uiso 1 calc . . R .
H1B H 0.0870 0.6789 0.7636 0.264 Uiso 1 calc . . R .
H1C H 0.0752 0.6161 0.7792 0.264 Uiso 1 calc . . R .
C2 C -0.0021(7) 0.6469(7) 0.6662(9) 0.127(5) Uani 1 d . . D U
H2A H -0.0272 0.6819 0.6470 0.152 Uiso 1 calc . . R .
H2B H -0.0382 0.6185 0.6622 0.152 Uiso 1 calc . . R .
C3 C 0.0409(7) 0.6323(5) 0.6078(7) 0.082(3) Uani 1 d . . D .
C4 C 0.0680(6) 0.6653(5) 0.5554(8) 0.084(3) Uani 1 d . . . .
C5 C 0.0952(7) 0.6300(5) 0.5053(9) 0.095(3) Uani 1 d . . D .
C6 C 0.1214(9) 0.6400(8) 0.4273(9) 0.142(6) Uani 1 d . . D U
H6A H 0.1095 0.6089 0.3853 0.170 Uiso 1 calc . . R .
H6B H 0.0995 0.6732 0.3940 0.170 Uiso 1 calc . . R .
C7 C 0.2016(8) 0.6465(10) 0.4709(14) 0.194(10) Uani 1 d . . D U
H7A H 0.2223 0.6534 0.4248 0.290 Uiso 1 calc . . R .
H7B H 0.2223 0.6132 0.5034 0.290 Uiso 1 calc . . R .
H7C H 0.2123 0.6770 0.5129 0.290 Uiso 1 calc . . R .
C8 C 0.0730(8) 0.7281(5) 0.5582(10) 0.107(4) Uani 1 d . . . .
H8A H 0.0320 0.7426 0.5723 0.128 Uiso 1 calc . . R .
H8B H 0.0682 0.7414 0.4979 0.128 Uiso 1 calc . . R .
C9 C 0.1437(8) 0.7515(5) 0.6277(9) 0.093(3) Uani 1 d . . . .
C10 C 0.1655(12) 0.8034(6) 0.6412(15) 0.168(9) Uani 1 d . . . .
H10 H 0.1386 0.8321 0.6052 0.202 Uiso 1 calc . . R .
C11 C 0.2320(11) 0.8123(6) 0.7135(15) 0.156(8) Uani 1 d . . . .
H11 H 0.2518 0.8471 0.7331 0.187 Uiso 1 calc . . R .
C12 C 0.2622(7) 0.7663(5) 0.7492(10) 0.104(4) Uani 1 d . . . .
C13 C 0.3338(10) 0.7612(6) 0.8278(16) 0.188(12) Uani 1 d . . . .
H13A H 0.3301 0.7808 0.8801 0.226 Uiso 1 calc . . R .
H13B H 0.3715 0.7793 0.8111 0.226 Uiso 1 calc . . R .
C14 C 0.2267(10) 0.6752(13) 0.9435(18) 0.246(14) Uani 1 d . . D U
H14A H 0.2002 0.6843 0.9827 0.369 Uiso 1 calc . . R .
H14B H 0.2214 0.6364 0.9293 0.369 Uiso 1 calc . . R .
H14C H 0.2077 0.6963 0.8880 0.369 Uiso 1 calc . . R .
C15 C 0.3051(11) 0.6885(10) 0.9906(12) 0.172(8) Uani 1 d . . D U
H15A H 0.3251 0.6680 1.0474 0.207 Uiso 1 calc . . R .
H15B H 0.3116 0.7278 1.0040 0.207 Uiso 1 calc . . R .
C16 C 0.3417(7) 0.6718(5) 0.9256(11) 0.131(7) Uani 1 d . . D .
C17 C 0.3576(10) 0.7016(6) 0.8561(15) 0.144(8) Uani 1 d . . . .
C18 C 0.3974(9) 0.6702(7) 0.8174(11) 0.138(7) Uani 1 d . . D .
C19 C 0.4386(11) 0.6869(10) 0.7575(15) 0.194(10) Uani 1 d . . D U
H19A H 0.4464 0.7267 0.7600 0.233 Uiso 1 calc . . R .
H19B H 0.4856 0.6685 0.7761 0.233 Uiso 1 calc . . R .
C20 C 0.3916(14) 0.6695(12) 0.6642(13) 0.230(12) Uani 1 d . . D U
H20A H 0.4143 0.6798 0.6214 0.345 Uiso 1 calc . . R .
H20B H 0.3448 0.6873 0.6479 0.345 Uiso 1 calc . . R .
H20C H 0.3852 0.6300 0.6630 0.345 Uiso 1 calc . . R .
C21 C 0.2791(10) 0.5019(8) 0.4042(14) 0.178(9) Uani 1 d . . D U
H21A H 0.2880 0.5300 0.3662 0.267 Uiso 1 calc . . R .
H21B H 0.3166 0.4742 0.4175 0.267 Uiso 1 calc . . R .
H21C H 0.2794 0.5183 0.4603 0.267 Uiso 1 calc . . R .
C22 C 0.2070(10) 0.4761(8) 0.3561(10) 0.157(7) Uani 1 d . . D U
H22A H 0.2062 0.4582 0.3003 0.188 Uiso 1 calc . . R .
H22B H 0.1685 0.5037 0.3408 0.188 Uiso 1 calc . . R .
C23 C 0.1976(9) 0.4346(5) 0.4218(8) 0.133(7) Uani 1 d . . D .
C24 C 0.2228(11) 0.3785(7) 0.4377(10) 0.135(7) Uani 1 d . . . .
C25 C 0.1878(11) 0.3565(5) 0.4952(9) 0.128(6) Uani 1 d . . D .
C26 C 0.1786(10) 0.2972(6) 0.5195(12) 0.155(7) Uani 1 d . . D U
H26A H 0.1309 0.2914 0.5237 0.187 Uiso 1 calc . . R .
H26B H 0.1845 0.2719 0.4745 0.187 Uiso 1 calc . . R .
C27 C 0.2376(15) 0.2893(9) 0.6101(15) 0.255(14) Uani 1 d . . D U
H27A H 0.2355 0.2522 0.6312 0.382 Uiso 1 calc . . R .
H27B H 0.2312 0.3152 0.6532 0.382 Uiso 1 calc . . R .
H27C H 0.2843 0.2953 0.6044 0.382 Uiso 1 calc . . R .
C28 C 0.2826(14) 0.3478(7) 0.4068(10) 0.172(10) Uani 1 d . . . .
H28A H 0.2711 0.3086 0.4003 0.206 Uiso 1 calc . . R .
H28B H 0.2786 0.3616 0.3470 0.206 Uiso 1 calc . . R .
C29 C 0.3603(11) 0.3544(8) 0.4703(14) 0.131(6) Uiso 1 d . . . .
C30 C 0.4223(14) 0.3322(7) 0.4489(17) 0.173(10) Uani 1 d . . . .
H30 H 0.4240 0.3155 0.3962 0.208 Uiso 1 calc . . R .
C31 C 0.476(2) 0.3436(12) 0.530(2) 0.239(17) Uani 1 d . . . .
C32 C 0.4895(12) 0.3698(6) 0.6021(15) 0.130(7) Uani 1 d . . . .
C33 C 0.5341(18) 0.3913(12) 0.6806(19) 0.242(16) Uani 1 d . . . .
H33A H 0.5662 0.4163 0.6641 0.290 Uiso 1 calc . . R .
H33B H 0.5646 0.3609 0.7136 0.290 Uiso 1 calc . . R .
C34 C 0.4546(16) 0.5291(13) 0.5988(17) 0.278(16) Uani 1 d . . D U
H34A H 0.4620 0.5575 0.5600 0.417 Uiso 1 calc . . R .
H34B H 0.4153 0.5398 0.6185 0.417 Uiso 1 calc . . R .
H34C H 0.4425 0.4949 0.5655 0.417 Uiso 1 calc . . R .
C35 C 0.5226(13) 0.5218(12) 0.680(2) 0.263(15) Uiso 1 d . . D U
H35A H 0.5357 0.5558 0.7152 0.316 Uiso 1 calc . . R .
H35B H 0.5630 0.5105 0.6619 0.316 Uiso 1 calc . . R .
C36 C 0.5027(13) 0.4768(10) 0.7338(14) 0.165(8) Uiso 1 d . . D .
C37 C 0.5126(12) 0.4199(10) 0.7452(16) 0.151(7) Uiso 1 d . . . .
C38 C 0.4933(10) 0.3961(6) 0.8094(13) 0.132(6) Uiso 1 d . . D .
C39 C 0.5000(9) 0.3382(6) 0.8453(12) 0.138(6) Uani 1 d . . D U
H39A H 0.5438 0.3207 0.8428 0.166 Uiso 1 calc . . R .
H39B H 0.5021 0.3380 0.9082 0.166 Uiso 1 calc . . R .
C40 C 0.4334(10) 0.3088(7) 0.7848(14) 0.171(8) Uani 1 d . . D U
H40A H 0.4330 0.2717 0.8068 0.256 Uiso 1 calc . . R .
H40B H 0.4337 0.3076 0.7236 0.256 Uiso 1 calc . . R .
H40C H 0.3906 0.3282 0.7849 0.256 Uiso 1 calc . . R .
C41 C 0.0383(13) 0.5126(9) 0.8984(15) 0.230(13) Uani 1 d . . D U
H41A H 0.0190 0.5423 0.9238 0.345 Uiso 1 calc . . R .
H41B H 0.0762 0.5266 0.8789 0.345 Uiso 1 calc . . R .
H41C H 0.0580 0.4845 0.9440 0.345 Uiso 1 calc . . R .
C42 C -0.0215(9) 0.4883(8) 0.8182(12) 0.155(8) Uani 1 d . . D .
H42A H -0.0602 0.4734 0.8366 0.186 Uiso 1 calc . . R .
H42B H -0.0421 0.5160 0.7711 0.186 Uiso 1 calc . . R .
C43 C 0.0153(8) 0.4434(6) 0.7851(10) 0.115(4) Uani 1 d . . D U
C44 C 0.0346(10) 0.3894(8) 0.8181(13) 0.130(5) Uani 1 d . . . U
C45 C 0.0614(9) 0.3647(6) 0.7566(12) 0.119(5) Uani 1 d . . D U
C46 C 0.1062(10) 0.3120(8) 0.7723(14) 0.186(9) Uani 1 d . . D U
H46A H 0.1528 0.3183 0.7653 0.224 Uiso 1 calc . . R .
H46B H 0.1146 0.2968 0.8326 0.224 Uiso 1 calc . . R .
C47 C 0.0590(15) 0.2750(8) 0.6997(18) 0.242(13) Uani 1 d . . D U
H47A H 0.0819 0.2394 0.7043 0.363 Uiso 1 calc . . R .
H47B H 0.0518 0.2908 0.6408 0.363 Uiso 1 calc . . R .
H47C H 0.0125 0.2707 0.7068 0.363 Uiso 1 calc . . R .
C48 C 0.0281(14) 0.3629(9) 0.9035(19) 0.192(12) Uani 1 d . . . .
H48A H -0.0142 0.3790 0.9127 0.230 Uiso 1 calc . . R .
H48B H 0.0177 0.3238 0.8907 0.230 Uiso 1 calc . . R .
C49 C 0.0882(17) 0.3669(8) 0.9880(17) 0.173(12) Uani 1 d . . . .
C50 C 0.0945(12) 0.3630(8) 1.0822(14) 0.146(6) Uiso 1 d . . . .
H50 H 0.0546 0.3572 1.1001 0.176 Uiso 1 calc . . R .
C51 C 0.1611(16) 0.3684(11) 1.140(2) 0.203(11) Uiso 1 d . . . .
H51 H 0.1713 0.3624 1.2022 0.243 Uiso 1 calc . . R .
C52 C 0.215(2) 0.3824(8) 1.1106(15) 0.173(13) Uani 1 d . . . .
C53 C 0.283(2) 0.3942(12) 1.1583(15) 0.25(2) Uani 1 d . . . .
H53A H 0.3080 0.3602 1.1841 0.303 Uiso 1 calc . . R .
H53B H 0.2839 0.4179 1.2089 0.303 Uiso 1 calc . . R .
C54 C 0.3327(13) 0.3166(7) 0.9698(15) 0.230(14) Uani 1 d . . D .
H54A H 0.3459 0.2792 0.9620 0.345 Uiso 1 calc . . R .
H54B H 0.3300 0.3380 0.9171 0.345 Uiso 1 calc . . R .
H54C H 0.2860 0.3169 0.9770 0.345 Uiso 1 calc . . R .
C55 C 0.3889(11) 0.3410(5) 1.0528(12) 0.169(9) Uani 1 d . . D .
H55A H 0.4365 0.3413 1.0466 0.202 Uiso 1 calc . . R .
H55B H 0.3923 0.3199 1.1070 0.202 Uiso 1 calc . . R .
C56 C 0.3632(11) 0.3987(5) 1.0586(9) 0.144(8) Uani 1 d . . D .
C57 C 0.3252(15) 0.4229(7) 1.1059(10) 0.173(11) Uani 1 d . . . .
C58 C 0.3197(12) 0.4797(7) 1.0916(10) 0.181(11) Uani 1 d . . D .
C59 C 0.2960(12) 0.5284(8) 1.1332(14) 0.186(9) Uani 1 d . . D U
H59A H 0.3040 0.5216 1.1972 0.223 Uiso 1 calc . . R .
H59B H 0.3226 0.5614 1.1285 0.223 Uiso 1 calc . . R .
C60 C 0.2165(11) 0.5344(10) 1.0790(17) 0.222(12) Uani 1 d . . D U
H60A H 0.1966 0.5637 1.1045 0.333 Uiso 1 calc . . R .
H60B H 0.1919 0.5004 1.0810 0.333 Uiso 1 calc . . R .
H60C H 0.2100 0.5431 1.0168 0.333 Uiso 1 calc . . R .
C61 C 0.2801(7) 0.5105(7) 0.6838(7) 0.172(10) Uani 1 d . . . .
H61 H 0.2993 0.5208 0.6396 0.206 Uiso 1 calc . . R .
C62 C 0.2450(7) 0.5495(4) 0.7189(9) 0.142(6) Uani 1 d . . G U
H62 H 0.2407 0.5859 0.6983 0.170 Uiso 1 calc . . R .
C63 C 0.2163(6) 0.5341(6) 0.7848(9) 0.154(7) Uani 1 d . . G U
H63 H 0.1928 0.5602 0.8083 0.185 Uiso 1 calc . . R .
C64 C 0.2228(7) 0.4797(7) 0.8156(7) 0.161(7) Uani 1 d . . G U
H64 H 0.2036 0.4694 0.8597 0.194 Uiso 1 calc . . R .
C65 C 0.2579(7) 0.4407(4) 0.7805(10) 0.141(6) Uani 1 d . . G U
H65 H 0.2622 0.4042 0.8011 0.169 Uiso 1 calc . . R .
C66 C 0.2866(6) 0.4561(6) 0.7146(10) 0.151(7) Uani 1 d . . G U
H66 H 0.3101 0.4300 0.6911 0.181 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.971(3) 3_566 ?
Cu1 N1 1.858(9) . ?
Cu1 N9 1.857(10) . ?
Cu2 Cu1 2.971(3) 3_566 ?
Cu2 N2 1.863(9) . ?
Cu2 N5 1.858(10) . ?
Cu3 N6 1.854(11) . ?
Cu3 N10 1.850(10) . ?
Cu4 N3 1.856(12) . ?
Cu4 N12 1.867(13) . ?
Cu5 N4 1.836(16) . ?
Cu5 N7 1.827(16) . ?
Cu6 N8 1.75(2) . ?
Cu6 N11 1.867(14) . ?
S1 C9 1.639(12) . ?
S1 C12 1.682(12) . ?
S2 C29 1.53(2) . ?
S2 C32 1.93(2) . ?
S3 C49 1.67(3) . ?
S3 C52 1.78(2) . ?
N1 N2 1.329(12) . ?
N1 C3 1.362(13) . ?
N2 C5 1.360(14) . ?
N3 N4 1.37(2) . ?
N3 C16 1.430(19) . ?
N4 C18 1.386(18) . ?
N5 N6 1.367(15) . ?
N5 C23 1.348(16) . ?
N6 C25 1.356(16) . ?
N7 N8 1.388(17) . ?
N7 C36 1.40(3) . ?
N8 C38 1.40(2) . ?
N9 N10 1.395(14) . ?
N9 C43 1.357(16) . ?
N10 C45 1.385(17) . ?
N11 N12 1.348(18) . ?
N11 C56 1.347(19) . ?
N12 C58 1.34(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.482(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.490(9) . ?
C3 C4 1.379(16) . ?
C4 C5 1.386(15) . ?
C4 C8 1.520(15) . ?
C5 C6 1.504(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.480(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(18) . ?
C9 C10 1.315(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.288(18) . ?
C12 C13 1.51(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C17 1.53(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.482(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.492(10) . ?
C16 C17 1.43(2) . ?
C17 C18 1.37(3) . ?
C18 C19 1.493(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.483(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.480(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.494(9) . ?
C23 C24 1.432(18) . ?
C24 C25 1.41(2) . ?
C24 C28 1.60(2) . ?
C25 C26 1.510(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.488(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.50(3) . ?
C29 C30 1.47(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.36(4) . ?
C31 C32 1.24(3) . ?
C32 C33 1.33(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C37 1.41(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.488(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.508(10) . ?
C36 C37 1.39(3) . ?
C37 C38 1.32(3) . ?
C38 C39 1.495(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.490(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.498(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.494(9) . ?
C43 C44 1.40(2) . ?
C44 C45 1.38(2) . ?
C44 C48 1.53(2) . ?
C45 C46 1.516(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.482(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.43(3) . ?
C49 C50 1.44(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.30(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.33(3) . ?
C52 C53 1.31(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.52(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.492(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.496(9) . ?
C56 C57 1.35(3) . ?
C57 C58 1.39(2) . ?
C58 C59 1.496(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.491(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 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
N1 Cu1 Cu2 95.5(3) . 3_566 ?
N1 Cu1 N9 173.0(4) . . ?
N9 Cu1 Cu2 91.4(3) . 3_566 ?
N2 Cu2 Cu1 91.7(3) . 3_566 ?
N5 Cu2 Cu1 94.6(4) . 3_566 ?
N5 Cu2 N2 173.6(5) . . ?
N10 Cu3 N6 173.5(5) . . ?
N3 Cu4 N12 174.1(7) . . ?
N7 Cu5 N4 175.4(6) . . ?
N8 Cu6 N11 174.5(6) . . ?
C9 S1 C12 94.8(6) . . ?
C29 S2 C32 99.8(9) . . ?
C49 S3 C52 95.9(13) . . ?
N2 N1 Cu1 119.8(6) . . ?
N2 N1 C3 109.8(8) . . ?
C3 N1 Cu1 129.3(7) . . ?
N1 N2 Cu2 120.7(7) . . ?
N1 N2 C5 108.4(8) . . ?
C5 N2 Cu2 130.5(8) . . ?
N4 N3 Cu4 117.7(11) . . ?
N4 N3 C16 114.5(12) . . ?
C16 N3 Cu4 127.4(14) . . ?
N3 N4 Cu5 119.7(9) . . ?
N3 N4 C18 105.0(15) . . ?
C18 N4 Cu5 134.5(15) . . ?
N6 N5 Cu2 119.4(8) . . ?
C23 N5 Cu2 131.5(10) . . ?
C23 N5 N6 108.6(10) . . ?
N5 N6 Cu3 118.4(7) . . ?
C25 N6 Cu3 131.8(10) . . ?
C25 N6 N5 109.5(11) . . ?
N8 N7 Cu5 119.0(14) . . ?
N8 N7 C36 113.3(17) . . ?
C36 N7 Cu5 127.2(13) . . ?
N7 N8 Cu6 121.8(13) . . ?
N7 N8 C38 105.8(17) . . ?
C38 N8 Cu6 131.4(12) . . ?
N10 N9 Cu1 117.8(8) . . ?
C43 N9 Cu1 133.0(9) . . ?
C43 N9 N10 108.7(10) . . ?
N9 N10 Cu3 119.9(8) . . ?
C45 N10 Cu3 133.5(10) . . ?
C45 N10 N9 106.2(11) . . ?
N12 N11 Cu6 119.0(10) . . ?
C56 N11 Cu6 128.9(12) . . ?
C56 N11 N12 112.0(15) . . ?
N11 N12 Cu4 120.0(13) . . ?
N11 N12 C58 107.9(13) . . ?
C58 N12 Cu4 131.1(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C1 C2 C3 106.2(8) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
N1 C3 C2 121.4(11) . . ?
N1 C3 C4 107.2(8) . . ?
C4 C3 C2 130.6(12) . . ?
C3 C4 C5 106.7(10) . . ?
C3 C4 C8 126.4(11) . . ?
C5 C4 C8 126.7(13) . . ?
N2 C5 C4 107.9(10) . . ?
N2 C5 C6 118.9(12) . . ?
C4 C5 C6 132.1(13) . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 C5 104.8(8) . . ?
C7 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.6 . . ?
C4 C8 H8B 108.6 . . ?
C4 C8 C9 114.8(9) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 S1 123.5(8) . . ?
C10 C9 S1 107.9(12) . . ?
C10 C9 C8 128.6(13) . . ?
C9 C10 H10 122.3 . . ?
C9 C10 C11 115.4(15) . . ?
C11 C10 H10 122.3 . . ?
C10 C11 H11 124.2 . . ?
C12 C11 C10 111.5(14) . . ?
C12 C11 H11 124.2 . . ?
C11 C12 S1 110.1(12) . . ?
C11 C12 C13 125.1(13) . . ?
C13 C12 S1 124.8(9) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C17 114.4(12) . . ?
H13A C13 H13B 107.6 . . ?
C17 C13 H13A 108.7 . . ?
C17 C13 H13B 108.7 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C14 C15 C16 105.5(9) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
N3 C16 C15 127.9(16) . . ?
C17 C16 N3 99.8(15) . . ?
C17 C16 C15 132.2(17) . . ?
C16 C17 C13 125(2) . . ?
C18 C17 C13 124(2) . . ?
C18 C17 C16 111.7(14) . . ?
N4 C18 C19 119.1(19) . . ?
C17 C18 N4 109.0(16) . . ?
C17 C18 C19 130.2(18) . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 C18 104.9(9) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C21 C22 C23 105.1(9) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
N5 C23 C22 121.4(13) . . ?
N5 C23 C24 108.8(11) . . ?
C24 C23 C22 129.4(14) . . ?
C23 C24 C28 129.0(15) . . ?
C25 C24 C23 104.6(12) . . ?
C25 C24 C28 126.2(13) . . ?
N6 C25 C24 108.4(12) . . ?
N6 C25 C26 120.3(16) . . ?
C24 C25 C26 130.3(14) . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 C25 103.9(9) . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.4 . . ?
C24 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C24 115.3(14) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 S2 126.0(15) . . ?
C30 C29 S2 111.7(17) . . ?
C30 C29 C28 122(2) . . ?
C29 C30 H30 130.9 . . ?
C31 C30 C29 98.2(19) . . ?
C31 C30 H30 130.9 . . ?
C32 C31 C30 143(4) . . ?
C31 C32 S2 87(2) . . ?
C31 C32 C33 153(3) . . ?
C33 C32 S2 119.7(17) . . ?
C32 C33 H33A 105.8 . . ?
C32 C33 H33B 105.8 . . ?
C32 C33 C37 126(3) . . ?
H33A C33 H33B 106.2 . . ?
C37 C33 H33A 105.8 . . ?
C37 C33 H33B 105.8 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C34 C35 C36 103.4(9) . . ?
H35A C35 H35B 109.1 . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
N7 C36 C35 123(2) . . ?
C37 C36 N7 98.4(19) . . ?
C37 C36 C35 137(3) . . ?
C36 C37 C33 117(3) . . ?
C38 C37 C33 125(3) . . ?
C38 C37 C36 118(2) . . ?
N8 C38 C39 121.6(17) . . ?
C37 C38 N8 104.6(16) . . ?
C37 C38 C39 133(2) . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 C38 105.5(8) . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.2(9) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
N9 C43 C42 120.1(13) . . ?
N9 C43 C44 109.6(13) . . ?
C44 C43 C42 130.3(15) . . ?
C43 C44 C48 128.0(18) . . ?
C45 C44 C43 105.2(14) . . ?
C45 C44 C48 126.8(18) . . ?
N10 C45 C46 121.0(16) . . ?
C44 C45 N10 110.3(13) . . ?
C44 C45 C46 126.1(17) . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C47 C46 C45 102.4(9) . . ?
C47 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 107.6 . . ?
C44 C48 H48B 107.6 . . ?
H48A C48 H48B 107.0 . . ?
C49 C48 C44 118.9(18) . . ?
C49 C48 H48A 107.6 . . ?
C49 C48 H48B 107.6 . . ?
C48 C49 S3 120.5(13) . . ?
C50 C49 S3 106(2) . . ?
C50 C49 C48 133(2) . . ?
C49 C50 H50 123.0 . . ?
C51 C50 C49 114(3) . . ?
C51 C50 H50 123.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 S3 104(3) . . ?
C53 C52 S3 127(2) . . ?
C53 C52 C51 129(3) . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
C52 C53 C57 116(2) . . ?
H53A C53 H53B 107.4 . . ?
C57 C53 H53A 108.4 . . ?
C57 C53 H53B 108.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
C54 C55 C56 105.1(8) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
N11 C56 C55 121.8(19) . . ?
N11 C56 C57 103.4(12) . . ?
C57 C56 C55 134.3(18) . . ?
C56 C57 C53 127.4(19) . . ?
C56 C57 C58 111.4(18) . . ?
C58 C57 C53 121(2) . . ?
N12 C58 C57 105.0(17) . . ?
N12 C58 C59 116.6(18) . . ?
C57 C58 C59 136(2) . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C60 C59 C58 104.6(9) . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?

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
Cu1 Cu2 N2 N1 82.6(8) 3_566 . . . ?
Cu1 Cu2 N2 C5 -106.7(11) 3_566 . . . ?
Cu1 Cu2 N5 N6 -85.7(9) 3_566 . . . ?
Cu1 Cu2 N5 C23 103.4(13) 3_566 . . . ?
Cu1 N1 N2 Cu2 2.1(11) . . . . ?
Cu1 N1 N2 C5 -170.5(8) . . . . ?
Cu1 N1 C3 C2 -19.0(16) . . . . ?
Cu1 N1 C3 C4 170.6(7) . . . . ?
Cu1 N9 N10 Cu3 -1.2(12) . . . . ?
Cu1 N9 N10 C45 172.5(9) . . . . ?
Cu1 N9 C43 C42 13(2) . . . . ?
Cu1 N9 C43 C44 -169.4(11) . . . . ?
Cu2 Cu1 N1 N2 -93.2(7) 3_566 . . . ?
Cu2 Cu1 N1 C3 99.8(10) 3_566 . . . ?
Cu2 Cu1 N9 N10 93.0(8) 3_566 . . . ?
Cu2 Cu1 N9 C43 -97.1(13) 3_566 . . . ?
Cu2 N2 C5 C4 -172.3(8) . . . . ?
Cu2 N2 C5 C6 18.2(18) . . . . ?
Cu2 N5 N6 Cu3 0.7(13) . . . . ?
Cu2 N5 N6 C25 -174.5(10) . . . . ?
Cu2 N5 C23 C22 -16(2) . . . . ?
Cu2 N5 C23 C24 171.0(11) . . . . ?
Cu3 N6 C25 C24 -171.0(12) . . . . ?
Cu3 N6 C25 C26 19(2) . . . . ?
Cu3 N10 C45 C44 170.8(12) . . . . ?
Cu3 N10 C45 C46 8(2) . . . . ?
Cu4 N3 N4 Cu5 1.8(16) . . . . ?
Cu4 N3 N4 C18 172.9(9) . . . . ?
Cu4 N3 C16 C15 12(2) . . . . ?
Cu4 N3 C16 C17 -173.1(10) . . . . ?
Cu4 N12 C58 C57 173.3(12) . . . . ?
Cu4 N12 C58 C59 -20(2) . . . . ?
Cu5 N4 C18 C17 170.7(11) . . . . ?
Cu5 N4 C18 C19 -23(2) . . . . ?
Cu5 N7 N8 Cu6 2.3(17) . . . . ?
Cu5 N7 N8 C38 172.2(11) . . . . ?
Cu5 N7 C36 C35 17(3) . . . . ?
Cu5 N7 C36 C37 -174.9(13) . . . . ?
Cu6 N8 C38 C37 172.4(13) . . . . ?
Cu6 N8 C38 C39 -17(2) . . . . ?
Cu6 N11 N12 Cu4 3.2(16) . . . . ?
Cu6 N11 N12 C58 173.2(11) . . . . ?
Cu6 N11 C56 C55 11(2) . . . . ?
Cu6 N11 C56 C57 -176.1(13) . . . . ?
S1 C9 C10 C11 -5(3) . . . . ?
S1 C12 C13 C17 3(3) . . . . ?
S2 C29 C30 C31 5(2) . . . . ?
S2 C32 C33 C37 6(4) . . . . ?
S3 C49 C50 C51 -7(3) . . . . ?
S3 C52 C53 C57 12(4) . . . . ?
N1 Cu1 N9 N10 -97(4) . . . . ?
N1 Cu1 N9 C43 73(4) . . . . ?
N1 N2 C5 C4 -0.6(14) . . . . ?
N1 N2 C5 C6 -170.2(10) . . . . ?
N1 C3 C4 C5 -2.8(14) . . . . ?
N1 C3 C4 C8 -178.1(11) . . . . ?
N2 Cu2 N5 N6 92(4) . . . . ?
N2 Cu2 N5 C23 -78(4) . . . . ?
N2 N1 C3 C2 173.0(10) . . . . ?
N2 N1 C3 C4 2.5(13) . . . . ?
N2 C5 C6 C7 -98.6(18) . . . . ?
N3 Cu4 N12 N11 112(7) . . . . ?
N3 Cu4 N12 C58 -56(7) . . . . ?
N3 N4 C18 C17 1.5(17) . . . . ?
N3 N4 C18 C19 168.2(13) . . . . ?
N3 C16 C17 C13 -179.2(14) . . . . ?
N3 C16 C17 C18 0.6(17) . . . . ?
N4 Cu5 N7 N8 -99(9) . . . . ?
N4 Cu5 N7 C36 72(9) . . . . ?
N4 N3 C16 C15 -174.7(14) . . . . ?
N4 N3 C16 C17 0.4(16) . . . . ?
N4 C18 C19 C20 93(2) . . . . ?
N5 Cu2 N2 N1 -96(4) . . . . ?
N5 Cu2 N2 C5 75(4) . . . . ?
N5 N6 C25 C24 3.2(18) . . . . ?
N5 N6 C25 C26 -166.7(13) . . . . ?
N5 C23 C24 C25 2(2) . . . . ?
N5 C23 C24 C28 -172.3(17) . . . . ?
N6 Cu3 N10 N9 118(4) . . . . ?
N6 Cu3 N10 C45 -54(5) . . . . ?
N6 N5 C23 C22 172.8(12) . . . . ?
N6 N5 C23 C24 -0.6(17) . . . . ?
N6 C25 C26 C27 -94(2) . . . . ?
N7 Cu5 N4 N3 97(9) . . . . ?
N7 Cu5 N4 C18 -71(9) . . . . ?
N7 N8 C38 C37 3.9(19) . . . . ?
N7 N8 C38 C39 174.3(13) . . . . ?
N7 C36 C37 C33 179(2) . . . . ?
N7 C36 C37 C38 6(3) . . . . ?
N8 Cu6 N11 N12 -91(6) . . . . ?
N8 Cu6 N11 C56 84(6) . . . . ?
N8 N7 C36 C35 -171.5(16) . . . . ?
N8 N7 C36 C37 -3(2) . . . . ?
N8 C38 C39 C40 105.6(19) . . . . ?
N9 Cu1 N1 N2 97(4) . . . . ?
N9 Cu1 N1 C3 -70(4) . . . . ?
N9 N10 C45 C44 -1.6(18) . . . . ?
N9 N10 C45 C46 -164.4(13) . . . . ?
N9 C43 C44 C45 -2(2) . . . . ?
N9 C43 C44 C48 177.5(19) . . . . ?
N10 Cu3 N6 N5 -116(4) . . . . ?
N10 Cu3 N6 C25 57(5) . . . . ?
N10 N9 C43 C42 -176.2(12) . . . . ?
N10 N9 C43 C44 1.2(17) . . . . ?
N10 C45 C46 C47 -81(2) . . . . ?
N11 Cu6 N8 N7 86(6) . . . . ?
N11 Cu6 N8 C38 -81(6) . . . . ?
N11 N12 C58 C57 5(2) . . . . ?
N11 N12 C58 C59 171.8(13) . . . . ?
N11 C56 C57 C53 175(2) . . . . ?
N11 C56 C57 C58 4(2) . . . . ?
N12 Cu4 N3 N4 -115(7) . . . . ?
N12 Cu4 N3 C16 59(7) . . . . ?
N12 N11 C56 C55 -173.9(12) . . . . ?
N12 N11 C56 C57 -0.8(19) . . . . ?
N12 C58 C59 C60 108(2) . . . . ?
C1 C2 C3 N1 94.9(17) . . . . ?
C1 C2 C3 C4 -97.1(18) . . . . ?
C2 C3 C4 C5 -172.1(12) . . . . ?
C2 C3 C4 C8 13(2) . . . . ?
C3 N1 N2 Cu2 171.4(7) . . . . ?
C3 N1 N2 C5 -1.2(13) . . . . ?
C3 C4 C5 N2 2.1(14) . . . . ?
C3 C4 C5 C6 169.8(13) . . . . ?
C3 C4 C8 C9 88.8(17) . . . . ?
C4 C5 C6 C7 95(2) . . . . ?
C4 C8 C9 S1 -3(2) . . . . ?
C4 C8 C9 C10 174.9(19) . . . . ?
C5 C4 C8 C9 -85.6(17) . . . . ?
C8 C4 C5 N2 177.4(11) . . . . ?
C8 C4 C5 C6 -15(2) . . . . ?
C8 C9 C10 C11 177.0(18) . . . . ?
C9 S1 C12 C11 -0.5(17) . . . . ?
C9 S1 C12 C13 177.5(18) . . . . ?
C9 C10 C11 C12 5(3) . . . . ?
C10 C11 C12 S1 -2(3) . . . . ?
C10 C11 C12 C13 180(2) . . . . ?
C11 C12 C13 C17 -179(2) . . . . ?
C12 S1 C9 C8 -178.8(13) . . . . ?
C12 S1 C9 C10 3.1(16) . . . . ?
C12 C13 C17 C16 -93(2) . . . . ?
C12 C13 C17 C18 87(2) . . . . ?
C13 C17 C18 N4 178.4(13) . . . . ?
C13 C17 C18 C19 14(3) . . . . ?
C14 C15 C16 N3 -95(2) . . . . ?
C14 C15 C16 C17 92(2) . . . . ?
C15 C16 C17 C13 -4(3) . . . . ?
C15 C16 C17 C18 175.4(15) . . . . ?
C16 N3 N4 Cu5 -172.3(8) . . . . ?
C16 N3 N4 C18 -1.2(17) . . . . ?
C16 C17 C18 N4 -1.4(19) . . . . ?
C16 C17 C18 C19 -166.1(14) . . . . ?
C17 C18 C19 C20 -104(2) . . . . ?
C21 C22 C23 N5 102.9(19) . . . . ?
C21 C22 C23 C24 -85(2) . . . . ?
C22 C23 C24 C25 -170.3(15) . . . . ?
C22 C23 C24 C28 15(3) . . . . ?
C23 N5 N6 Cu3 173.5(9) . . . . ?
C23 N5 N6 C25 -1.6(16) . . . . ?
C23 C24 C25 N6 -3(2) . . . . ?
C23 C24 C25 C26 165.1(17) . . . . ?
C23 C24 C28 C29 86(2) . . . . ?
C24 C25 C26 C27 99(2) . . . . ?
C24 C28 C29 S2 6(3) . . . . ?
C24 C28 C29 C30 -175.6(16) . . . . ?
C25 C24 C28 C29 -88(3) . . . . ?
C28 C24 C25 N6 171.5(17) . . . . ?
C28 C24 C25 C26 -20(3) . . . . ?
C28 C29 C30 C31 -173(2) . . . . ?
C29 S2 C32 C31 -2.7(19) . . . . ?
C29 S2 C32 C33 176(2) . . . . ?
C29 C30 C31 C32 -12(5) . . . . ?
C30 C31 C32 S2 10(5) . . . . ?
C30 C31 C32 C33 -167(4) . . . . ?
C31 C32 C33 C37 -177(4) . . . . ?
C32 S2 C29 C28 176.8(17) . . . . ?
C32 S2 C29 C30 -1.8(16) . . . . ?
C32 C33 C37 C36 -89(4) . . . . ?
C32 C33 C37 C38 83(4) . . . . ?
C33 C37 C38 N8 -178(2) . . . . ?
C33 C37 C38 C39 13(4) . . . . ?
C34 C35 C36 N7 -98(3) . . . . ?
C34 C35 C36 C37 99(4) . . . . ?
C35 C36 C37 C33 -16(4) . . . . ?
C35 C36 C37 C38 172(2) . . . . ?
C36 N7 N8 Cu6 -170.3(13) . . . . ?
C36 N7 N8 C38 -0.4(19) . . . . ?
C36 C37 C38 N8 -7(3) . . . . ?
C36 C37 C38 C39 -175.4(18) . . . . ?
C37 C38 C39 C40 -87(3) . . . . ?
C41 C42 C43 N9 -103.2(19) . . . . ?
C41 C42 C43 C44 80(2) . . . . ?
C42 C43 C44 C45 175.0(15) . . . . ?
C42 C43 C44 C48 -5(3) . . . . ?
C43 N9 N10 Cu3 -173.4(9) . . . . ?
C43 N9 N10 C45 0.2(15) . . . . ?
C43 C44 C45 N10 2(2) . . . . ?
C43 C44 C45 C46 164.0(16) . . . . ?
C43 C44 C48 C49 -90(3) . . . . ?
C44 C45 C46 C47 119(2) . . . . ?
C44 C48 C49 S3 -16(3) . . . . ?
C44 C48 C49 C50 158(2) . . . . ?
C45 C44 C48 C49 89(3) . . . . ?
C48 C44 C45 N10 -177.4(19) . . . . ?
C48 C44 C45 C46 -16(3) . . . . ?
C48 C49 C50 C51 179(3) . . . . ?
C49 S3 C52 C51 -0.7(18) . . . . ?
C49 S3 C52 C53 -178(3) . . . . ?
C49 C50 C51 C52 7(4) . . . . ?
C50 C51 C52 S3 -4(3) . . . . ?
C50 C51 C52 C53 174(3) . . . . ?
C51 C52 C53 C57 -165(2) . . . . ?
C52 S3 C49 C48 179(2) . . . . ?
C52 S3 C49 C50 4.0(16) . . . . ?
C52 C53 C57 C56 -88(4) . . . . ?
C52 C53 C57 C58 83(3) . . . . ?
C53 C57 C58 N12 -178(2) . . . . ?
C53 C57 C58 C59 19(4) . . . . ?
C54 C55 C56 N11 -92(2) . . . . ?
C54 C55 C56 C57 97(3) . . . . ?
C55 C56 C57 C53 -13(4) . . . . ?
C55 C56 C57 C58 175.8(17) . . . . ?
C56 N11 N12 Cu4 -172.6(10) . . . . ?
C56 N11 N12 C58 -2.7(18) . . . . ?
C56 C57 C58 N12 -6(2) . . . . ?
C56 C57 C58 C59 -168.5(19) . . . . ?
C57 C58 C59 C60 -91(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_Ph                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Why?  
RESPONSE:Due to broad reflections, some of them had to be removed
because of inacceptable disagreement with equivalents.
;
_vrf_PLAT082_Ph                  
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The diffraction of Ph was very weak, and data was not good enough.
;
_vrf_PLAT084_Ph                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: The diffraction of Ph was very weak, and data was not good enough.
;
_vrf_PLAT201_Ph                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: The terminal ethyl groups are somewhat mobile  at 298K. This is
probably in context with a solvent content of the crystal largely lost prior to
X-ray data collection. 
;
_vrf_PLAT234_Ph                  
;
PROBLEM: Large Hirshfeld Difference C14      --C15      .       0.26 Ang.  
RESPONSE: The terminal ethyl groups are somewhat mobile  at 298K.
;
_vrf_PLAT241_Ph                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: High   'MainMol' Ueq as Compared to Neighbors between disordered 
fragments are to be expected.
;
_vrf_PLAT242_Ph                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: 'MainMol' Ueq as Compared to Neighbors between disordered 
fragments are to be expected.
;
_vrf_PLAT341_Ph                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02822 Ang.  
RESPONSE: The diffraction of Ph was very weak, and data was not good enough.
;
_vrf_PLAT362_Ph                  
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C52      - C53      .       1.31 Ang.  
RESPONSE: The diffraction of Ph was very weak, and data was not good enough.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ox
_database_code_depnum_ccdc_archive 'CCDC 1963729'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.04(C60 H78 Cu6 N12 S3), 0.04(C2 H3 N), 0.04(C8 H10)'
_chemical_formula_sum            'C2.75 H3.57 Cu0.24 N0.51 S0.12'
_chemical_formula_weight         62.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4866(3)
_cell_length_b                   14.9130(5)
_cell_length_c                   23.7782(9)
_cell_angle_alpha                84.483(3)
_cell_angle_beta                 86.955(3)
_cell_angle_gamma                78.425(3)
_cell_volume                     3623.9(2)
_cell_formula_units_Z            51
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0010
_cell_measurement_theta_min      4.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24036
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.122
_diffrn_reflns_theta_min         3.702
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10417
_reflns_number_total             13426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13426
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+4.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15
 1.53 with sigma of 0.005
 C66-C67
 1.53 with sigma of 0.005
3. Rigid bond restraints
 C68, C61, C66, C62, C65, C67, C63, H62, H68A, H68B, H68C, H65, C64, H67A,
 H67B, H67C, H63, H64
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C63 \\sim C61 \\sim C66 \\sim C62 \\sim C68 \\sim C65 \\sim C67 \\sim H62 \\sim
H68A \\sim H68B \\sim H68C \\sim H65 \\sim C64 \\sim H67A \\sim H67B \\sim H67C
\\sim H63 \\sim H64: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C61) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C68) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, : with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C20) = Uanis(C14) = Uanis(C15) = Uanis(C19)
Uanis(C1) = Uanis(C2) = Uanis(C6) = Uanis(C7)
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66)
Uanis(C61) = Uanis(C68)
Uanis(C66) = Uanis(C67)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C31(H31), C50(H50), C51(H51), C65(H65),
 C64(H64), C63(H63), C62(H62)
5.c Fitted hexagon refined as free rotating group:
 C61(C66,C65,C64,C63,C62)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C69(H69A,H69B,H69C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72665(8) 0.54680(5) 0.68724(3) 0.0595(2) Uani 1 1 d . . . . .
Cu2 Cu 0.73646(7) 0.72946(5) 0.74708(3) 0.0560(2) Uani 1 1 d . . . . .
Cu3 Cu 0.67268(7) 0.54860(5) 0.81818(3) 0.0559(2) Uani 1 1 d . . . . .
Cu4 Cu 0.04770(9) 0.66570(5) 0.66724(4) 0.0683(2) Uani 1 1 d . . . . .
Cu5 Cu 0.06864(7) 0.84138(5) 0.72810(3) 0.0624(2) Uani 1 1 d . . . . .
Cu6 Cu -0.00098(7) 0.66585(5) 0.80158(3) 0.0599(2) Uani 1 1 d . . . . .
S1 S 0.33672(15) 0.30986(9) 0.76862(8) 0.0773(4) Uani 1 1 d . . . . .
S2 S 0.4484(2) 0.87863(18) 0.54323(7) 0.1020(6) Uani 1 1 d . . . . .
S3 S 0.33661(14) 0.83984(14) 0.92899(7) 0.0849(5) Uani 1 1 d . . . . .
N1 N 0.6723(4) 0.4406(3) 0.78529(19) 0.0593(10) Uani 1 1 d . . . . .
N2 N 0.6964(4) 0.4399(3) 0.72791(19) 0.0580(9) Uani 1 1 d . . . . .
N3 N 0.7430(4) 0.6546(3) 0.64349(18) 0.0601(10) Uani 1 1 d . . . . .
N4 N 0.7494(4) 0.7320(3) 0.66884(18) 0.0590(10) Uani 1 1 d . . . . .
N5 N 0.7008(3) 0.7307(2) 0.82441(17) 0.0488(8) Uani 1 1 d . . . . .
N6 N 0.6666(4) 0.6548(3) 0.85346(17) 0.0527(9) Uani 1 1 d . . . . .
N7 N 0.0344(5) 0.5568(3) 0.71033(19) 0.0631(10) Uani 1 1 d . . . . .
N8 N 0.0056(4) 0.5582(3) 0.76746(19) 0.0571(9) Uani 1 1 d . . . . .
N9 N 0.0801(5) 0.7705(3) 0.6241(2) 0.0704(12) Uani 1 1 d . . . . .
N10 N 0.0945(5) 0.8441(3) 0.6505(2) 0.0674(11) Uani 1 1 d . . . . .
N11 N 0.0441(4) 0.8437(3) 0.80566(19) 0.0574(9) Uani 1 1 d . . . . .
N12 N 0.0178(4) 0.7674(3) 0.8379(2) 0.0603(10) Uani 1 1 d . . . . .
C1 C 0.7062(10) 0.2956(7) 0.8996(4) 0.1161(14) Uani 1 1 d . . . . .
H1A H 0.759087 0.249362 0.878420 0.174 Uiso 1 1 calc GR . . . .
H1B H 0.675400 0.267272 0.934304 0.174 Uiso 1 1 calc GR . . . .
H1C H 0.757093 0.339175 0.908004 0.174 Uiso 1 1 calc GR . . . .
C2 C 0.5949(10) 0.3429(7) 0.8664(4) 0.1161(14) Uani 1 1 d . U . . .
H2A H 0.557195 0.400558 0.881944 0.139 Uiso 1 1 calc R . . . .
H2B H 0.528909 0.305372 0.868834 0.139 Uiso 1 1 calc R . . . .
C3 C 0.6361(6) 0.3618(3) 0.8045(3) 0.0658(13) Uani 1 1 d . U . . .
C4 C 0.6371(5) 0.3083(3) 0.7601(3) 0.0654(13) Uani 1 1 d . . . . .
C5 C 0.6738(6) 0.3605(4) 0.7122(3) 0.0648(13) Uani 1 1 d . . . . .
C6 C 0.6910(10) 0.3377(7) 0.6515(4) 0.1161(14) Uani 1 1 d . . . . .
H6A H 0.752033 0.372069 0.632020 0.139 Uiso 1 1 calc R . . . .
H6B H 0.728303 0.272850 0.650512 0.139 Uiso 1 1 calc R . . . .
C7 C 0.5666(10) 0.3591(7) 0.6208(4) 0.1161(14) Uani 1 1 d . . . . .
H7A H 0.582436 0.339726 0.583231 0.174 Uiso 1 1 calc GR . . . .
H7B H 0.532845 0.424057 0.618686 0.174 Uiso 1 1 calc GR . . . .
H7C H 0.504435 0.327206 0.640585 0.174 Uiso 1 1 calc GR . . . .
C8 C 0.5971(6) 0.2156(3) 0.7618(3) 0.0774(17) Uani 1 1 d . . . . .
H8A H 0.650929 0.179750 0.734279 0.093 Uiso 1 1 calc R . . . .
H8B H 0.615597 0.183499 0.798853 0.093 Uiso 1 1 calc R . . . .
C9 C 0.4561(6) 0.2186(3) 0.7503(3) 0.0657(13) Uani 1 1 d . . . . .
C10 C 0.4023(7) 0.1564(4) 0.7283(3) 0.0780(16) Uani 1 1 d . . . . .
H10 H 0.450601 0.103009 0.714711 0.094 Uiso 1 1 calc R . . . .
C11 C 0.2648(6) 0.1798(4) 0.7275(3) 0.0779(17) Uani 1 1 d . . . . .
H11 H 0.214179 0.142299 0.714252 0.094 Uiso 1 1 calc R . . . .
C12 C 0.2134(6) 0.2613(3) 0.7478(3) 0.0670(13) Uani 1 1 d . . . . .
C13 C 0.0726(6) 0.3089(4) 0.7539(3) 0.0729(15) Uani 1 1 d . . . . .
H13A H 0.023144 0.288829 0.725854 0.087 Uiso 1 1 calc R . . . .
H13B H 0.038640 0.289751 0.790918 0.087 Uiso 1 1 calc R . . . .
C14 C 0.2095(9) 0.4131(7) 0.6237(4) 0.1251(16) Uani 1 1 d D . . . .
H14A H 0.254222 0.463674 0.619217 0.188 Uiso 1 1 calc GR . . . .
H14B H 0.217750 0.383671 0.589137 0.188 Uiso 1 1 calc GR . . . .
H14C H 0.246976 0.369698 0.653708 0.188 Uiso 1 1 calc GR . . . .
C15 C 0.0681(9) 0.4478(7) 0.6378(4) 0.1251(16) Uani 1 1 d D . . . .
H15A H 0.034391 0.502601 0.613489 0.150 Uiso 1 1 calc R . . . .
H15B H 0.017611 0.401432 0.633005 0.150 Uiso 1 1 calc R . . . .
C16 C 0.0617(6) 0.4690(4) 0.6980(3) 0.0698(14) Uani 1 1 d . . . . .
C17 C 0.0517(5) 0.4111(3) 0.7474(2) 0.0606(12) Uani 1 1 d . . . . .
C18 C 0.0152(5) 0.4710(3) 0.7900(2) 0.0594(11) Uani 1 1 d . . . . .
C19 C -0.0085(11) 0.4484(8) 0.8520(4) 0.1251(16) Uani 1 1 d . . . . .
H19A H -0.070653 0.498956 0.866439 0.150 Uiso 1 1 calc R . . . .
H19B H -0.047987 0.394502 0.856875 0.150 Uiso 1 1 calc R . . . .
C20 C 0.1082(11) 0.4308(7) 0.8860(4) 0.1251(16) Uani 1 1 d . . . . .
H20A H 0.169622 0.379606 0.872898 0.188 Uiso 1 1 calc GR . . . .
H20B H 0.084396 0.417040 0.924953 0.188 Uiso 1 1 calc GR . . . .
H20C H 0.147001 0.484272 0.882424 0.188 Uiso 1 1 calc GR . . . .
C21 C 0.6019(11) 0.5969(7) 0.5309(5) 0.137(4) Uani 1 1 d . . . . .
H21A H 0.611023 0.551851 0.503916 0.205 Uiso 1 1 calc GR . . . .
H21B H 0.558587 0.655345 0.513946 0.205 Uiso 1 1 calc GR . . . .
H21C H 0.551535 0.578647 0.563300 0.205 Uiso 1 1 calc GR . . . .
C22 C 0.7305(9) 0.6042(6) 0.5483(3) 0.103(2) Uani 1 1 d . . . . .
H22A H 0.782828 0.616519 0.514653 0.124 Uiso 1 1 calc R . . . .
H22B H 0.771545 0.545153 0.566416 0.124 Uiso 1 1 calc R . . . .
C23 C 0.7331(6) 0.6764(4) 0.5877(2) 0.0715(14) Uani 1 1 d . . . . .
C24 C 0.7291(6) 0.7694(5) 0.5760(3) 0.0774(16) Uani 1 1 d . . . . .
C25 C 0.7418(6) 0.8027(4) 0.6272(3) 0.0697(14) Uani 1 1 d . . . . .
C26 C 0.7559(8) 0.8956(5) 0.6407(4) 0.099(2) Uani 1 1 d . . . . .
H26A H 0.832300 0.888288 0.663327 0.119 Uiso 1 1 calc R . . . .
H26B H 0.772880 0.930538 0.605555 0.119 Uiso 1 1 calc R . . . .
C27 C 0.6519(13) 0.9475(7) 0.6692(6) 0.158(5) Uani 1 1 d . . . . .
H27A H 0.579803 0.965899 0.644586 0.236 Uiso 1 1 calc GR . . . .
H27B H 0.677426 1.001141 0.680698 0.236 Uiso 1 1 calc GR . . . .
H27C H 0.626514 0.911441 0.701938 0.236 Uiso 1 1 calc GR . . . .
C28 C 0.7139(8) 0.8244(6) 0.5189(3) 0.095(2) Uani 1 1 d . . . . .
H28A H 0.743026 0.881694 0.521280 0.114 Uiso 1 1 calc R . . . .
H28B H 0.770445 0.790381 0.491362 0.114 Uiso 1 1 calc R . . . .
C29 C 0.5787(8) 0.8458(5) 0.4984(3) 0.089(2) Uani 1 1 d . . . . .
C30 C 0.5358(11) 0.8408(6) 0.4455(3) 0.106(3) Uani 1 1 d . . . . .
H30 H 0.590968 0.823361 0.414879 0.127 Uiso 1 1 calc R . . . .
C31 C 0.4000(10) 0.8648(6) 0.4426(3) 0.105(3) Uani 1 1 d . . . . .
H31 H 0.356842 0.865505 0.409374 0.127 Uiso 1 1 calc R . . . .
C32 C 0.3368(8) 0.8869(5) 0.4917(3) 0.088(2) Uani 1 1 d . . . . .
C33 C 0.1940(9) 0.9152(6) 0.5041(3) 0.104(3) Uani 1 1 d . . . . .
H33A H 0.147711 0.899391 0.473379 0.125 Uiso 1 1 calc R . . . .
H33B H 0.173152 0.981539 0.504509 0.125 Uiso 1 1 calc R . . . .
C34 C 0.0423(13) 1.0697(7) 0.6266(7) 0.183(7) Uani 1 1 d . . . . .
H34A H 0.015368 1.084043 0.588327 0.275 Uiso 1 1 calc GR . . . .
H34B H 0.063108 1.123133 0.640594 0.275 Uiso 1 1 calc GR . . . .
H34C H -0.026926 1.050435 0.649703 0.275 Uiso 1 1 calc GR . . . .
C35 C 0.1586(9) 0.9948(5) 0.6287(4) 0.103(2) Uani 1 1 d . . . . .
H35A H 0.190092 0.985014 0.666811 0.123 Uiso 1 1 calc R . . . .
H35B H 0.226544 1.013884 0.603877 0.123 Uiso 1 1 calc R . . . .
C36 C 0.1345(6) 0.9052(4) 0.6115(3) 0.0742(16) Uani 1 1 d . . . . .
C37 C 0.1436(7) 0.8726(5) 0.5595(3) 0.0820(18) Uani 1 1 d . . . . .
C38 C 0.1089(8) 0.7856(5) 0.5688(3) 0.0820(18) Uani 1 1 d . . . . .
C39 C 0.0913(11) 0.7216(6) 0.5270(4) 0.111(3) Uani 1 1 d . . . . .
H39A H 0.021830 0.689653 0.540129 0.133 Uiso 1 1 calc R . . . .
H39B H 0.067770 0.755619 0.491026 0.133 Uiso 1 1 calc R . . . .
C40 C 0.2095(12) 0.6572(9) 0.5204(5) 0.144(4) Uani 1 1 d . . . . .
H40A H 0.196896 0.612528 0.495818 0.215 Uiso 1 1 calc GR . . . .
H40B H 0.235529 0.626815 0.556645 0.215 Uiso 1 1 calc GR . . . .
H40C H 0.276042 0.688621 0.504338 0.215 Uiso 1 1 calc GR . . . .
C41 C -0.0400(11) 1.0644(6) 0.8066(6) 0.150(5) Uani 1 1 d . . . . .
H41A H -0.077673 1.050439 0.773358 0.225 Uiso 1 1 calc GR . . . .
H41B H -0.022478 1.125495 0.800889 0.225 Uiso 1 1 calc GR . . . .
H41C H -0.099632 1.060572 0.838355 0.225 Uiso 1 1 calc GR . . . .
C42 C 0.0847(7) 0.9970(5) 0.8177(3) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.136776 0.991468 0.782775 0.108 Uiso 1 1 calc R . . . .
H42B H 0.133485 1.020397 0.844570 0.108 Uiso 1 1 calc R . . . .
C43 C 0.0633(5) 0.9046(4) 0.8402(2) 0.0607(12) Uani 1 1 d . . . . .
C44 C 0.0527(5) 0.8689(4) 0.8962(2) 0.0615(12) Uani 1 1 d . . . . .
C45 C 0.0222(5) 0.7820(4) 0.8924(2) 0.0633(12) Uani 1 1 d . . . . .
C46 C -0.0112(7) 0.7137(5) 0.9388(3) 0.0877(18) Uani 1 1 d . . . . .
H46A H -0.070591 0.746109 0.966160 0.105 Uiso 1 1 calc R . . . .
H46B H -0.055583 0.671449 0.922866 0.105 Uiso 1 1 calc R . . . .
C47 C 0.1053(10) 0.6605(8) 0.9683(4) 0.137(4) Uani 1 1 d . . . . .
H47A H 0.168510 0.633379 0.940957 0.205 Uiso 1 1 calc GR . . . .
H47B H 0.080309 0.612902 0.994049 0.205 Uiso 1 1 calc GR . . . .
H47C H 0.142408 0.700733 0.988857 0.205 Uiso 1 1 calc GR . . . .
C48 C 0.0701(5) 0.9136(5) 0.9482(3) 0.0722(15) Uani 1 1 d . . . . .
H48A H 0.020376 0.888669 0.979280 0.087 Uiso 1 1 calc R . . . .
H48B H 0.034128 0.978830 0.941993 0.087 Uiso 1 1 calc R . . . .
C49 C 0.2106(5) 0.9014(4) 0.9654(2) 0.0610(12) Uani 1 1 d . . . . .
C50 C 0.2566(7) 0.9372(6) 1.0074(3) 0.098(2) Uani 1 1 d . . . . .
H50 H 0.203665 0.974722 1.031968 0.117 Uiso 1 1 calc R . . . .
C51 C 0.3913(7) 0.9133(6) 1.0112(3) 0.097(2) Uani 1 1 d . . . . .
H51 H 0.436134 0.933285 1.038773 0.116 Uiso 1 1 calc R . . . .
C52 C 0.4517(5) 0.8589(4) 0.9718(2) 0.0575(11) Uani 1 1 d . . . . .
C53 C 0.5944(5) 0.8200(4) 0.9633(2) 0.0637(13) Uani 1 1 d . . . . .
H53A H 0.623569 0.779261 0.996379 0.076 Uiso 1 1 calc R . . . .
H53B H 0.641351 0.870125 0.960930 0.076 Uiso 1 1 calc R . . . .
C54 C 0.5909(8) 0.9668(5) 0.8347(4) 0.103(3) Uani 1 1 d . . . . .
H54A H 0.544306 0.959492 0.802275 0.155 Uiso 1 1 calc GR . . . .
H54B H 0.617290 1.025198 0.829955 0.155 Uiso 1 1 calc GR . . . .
H54C H 0.535413 0.964123 0.867987 0.155 Uiso 1 1 calc GR . . . .
C55 C 0.7099(6) 0.8908(4) 0.8407(3) 0.0686(14) Uani 1 1 d . . . . .
H55A H 0.757371 0.887170 0.804558 0.082 Uiso 1 1 calc R . . . .
H55B H 0.766344 0.906182 0.867736 0.082 Uiso 1 1 calc R . . . .
C56 C 0.6792(4) 0.7989(3) 0.8595(2) 0.0510(10) Uani 1 1 d . . . . .
C57 C 0.6309(4) 0.7677(3) 0.9116(2) 0.0530(10) Uani 1 1 d . . . . .
C58 C 0.6231(5) 0.6772(3) 0.9058(2) 0.0560(11) Uani 1 1 d . . . . .
C59 C 0.5793(7) 0.6078(5) 0.9487(3) 0.0805(17) Uani 1 1 d . . . . .
H59A H 0.508595 0.639128 0.971899 0.097 Uiso 1 1 calc R . . . .
H59B H 0.545381 0.564137 0.928868 0.097 Uiso 1 1 calc R . . . .
C60 C 0.6827(11) 0.5567(8) 0.9859(5) 0.163(6) Uani 1 1 d . . . . .
H60A H 0.738883 0.510712 0.965640 0.245 Uiso 1 1 calc GR . . . .
H60B H 0.643916 0.527815 1.018401 0.245 Uiso 1 1 calc GR . . . .
H60C H 0.732440 0.598513 0.997854 0.245 Uiso 1 1 calc GR . . . .
N13 N 0.0685(12) 1.1938(9) 0.9171(5) 0.182(5) Uani 1 1 d . . . . .
C69 C 0.3106(9) 1.1292(7) 0.8882(4) 0.116(3) Uani 1 1 d . . . . .
H69A H 0.317555 1.132364 0.847713 0.174 Uiso 1 1 calc GR . . . .
H69B H 0.335505 1.066371 0.903378 0.174 Uiso 1 1 calc GR . . . .
H69C H 0.367117 1.164973 0.901866 0.174 Uiso 1 1 calc GR . . . .
C70 C 0.1787(11) 1.1647(6) 0.9059(4) 0.108(3) Uani 1 1 d . . . . .
C61 C 0.3613(7) 0.6537(7) 0.7741(6) 0.1856(19) Uani 1 1 d . U . . .
C66 C 0.3818(7) 0.6449(7) 0.7165(6) 0.1856(19) Uani 1 1 d DG U . . .
C65 C 0.4041(7) 0.7194(10) 0.6802(4) 0.1856(19) Uani 1 1 d G U . . .
H65 H 0.417811 0.713556 0.641671 0.223 Uiso 1 1 calc R U . . .
C64 C 0.4059(7) 0.8027(7) 0.7015(5) 0.1856(19) Uani 1 1 d G U . . .
H64 H 0.420765 0.852588 0.677268 0.223 Uiso 1 1 calc R U . . .
C63 C 0.3854(8) 0.8115(7) 0.7592(6) 0.1856(19) Uani 1 1 d G U . . .
H63 H 0.386558 0.867257 0.773429 0.223 Uiso 1 1 calc R U . . .
C62 C 0.3631(7) 0.7370(10) 0.7954(4) 0.1856(19) Uani 1 1 d G U . . .
H62 H 0.349400 0.742893 0.833995 0.223 Uiso 1 1 calc R U . . .
C67 C 0.3762(11) 0.5563(8) 0.6914(7) 0.1856(19) Uani 1 1 d D U . . .
H67A H 0.401792 0.505363 0.719050 0.278 Uiso 1 1 calc GR U . . .
H67B H 0.434202 0.549650 0.658846 0.278 Uiso 1 1 calc GR U . . .
H67C H 0.288879 0.557773 0.680541 0.278 Uiso 1 1 calc GR U . . .
C68 C 0.3402(11) 0.5889(11) 0.8171(7) 0.1856(19) Uani 1 1 d . U . . .
H68A H 0.338518 0.532117 0.801548 0.278 Uiso 1 1 calc GR U . . .
H68B H 0.258394 0.610055 0.836272 0.278 Uiso 1 1 calc GR U . . .
H68C H 0.409080 0.579482 0.843355 0.278 Uiso 1 1 calc GR 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 N2 1.857(4) . ?
Cu1 N3 1.862(4) . ?
Cu2 Cu6 3.0423(11) 1_655 ?
Cu2 N4 1.856(4) . ?
Cu2 N5 1.858(4) . ?
Cu3 N1 1.857(4) . ?
Cu3 N6 1.851(4) . ?
Cu4 N7 1.861(4) . ?
Cu4 N9 1.865(5) . ?
Cu5 N10 1.847(5) . ?
Cu5 N11 1.851(4) . ?
Cu6 N8 1.854(4) . ?
Cu6 N12 1.862(4) . ?
S1 C9 1.726(6) . ?
S1 C12 1.718(6) . ?
S2 C29 1.709(8) . ?
S2 C32 1.718(7) . ?
S3 C49 1.698(5) . ?
S3 C52 1.701(5) . ?
N1 N2 1.375(6) . ?
N1 C3 1.338(7) . ?
N2 C5 1.344(6) . ?
N3 N4 1.367(6) . ?
N3 C23 1.340(7) . ?
N4 C25 1.368(7) . ?
N5 N6 1.368(5) . ?
N5 C56 1.354(6) . ?
N6 C58 1.352(6) . ?
N7 N8 1.377(6) . ?
N7 C16 1.340(7) . ?
N8 C18 1.345(7) . ?
N9 N10 1.355(7) . ?
N9 C38 1.342(8) . ?
N10 C36 1.347(7) . ?
N11 N12 1.376(6) . ?
N11 C43 1.332(7) . ?
N12 C45 1.340(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.465(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.529(10) . ?
C3 C4 1.381(8) . ?
C4 C5 1.398(8) . ?
C4 C8 1.519(7) . ?
C5 C6 1.508(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.492(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.509(8) . ?
C9 C10 1.338(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.415(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(8) . ?
C12 C13 1.511(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C17 1.491(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.500(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.491(11) . ?
C16 C17 1.401(8) . ?
C17 C18 1.401(8) . ?
C18 C19 1.500(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.469(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.459(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.499(10) . ?
C23 C24 1.382(9) . ?
C24 C25 1.382(9) . ?
C24 C28 1.514(8) . ?
C25 C26 1.488(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.390(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.488(11) . ?
C29 C30 1.370(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.347(12) . ?
C32 C33 1.493(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C37 1.524(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.478(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.505(10) . ?
C36 C37 1.364(10) . ?
C37 C38 1.410(9) . ?
C38 C39 1.485(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.419(15) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.500(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.485(8) . ?
C43 C44 1.393(8) . ?
C44 C45 1.407(8) . ?
C44 C48 1.496(8) . ?
C45 C46 1.505(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.486(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.521(8) . ?
C49 C50 1.332(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.348(8) . ?
C52 C53 1.503(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.510(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.511(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.491(7) . ?
C56 C57 1.387(7) . ?
C57 C58 1.389(7) . ?
C58 C59 1.503(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.476(11) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N13 C70 1.176(13) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C70 1.435(13) . ?
C61 C66 1.3900 . ?
C61 C62 1.3900 . ?
C61 C68 1.378(16) . ?
C66 C65 1.3900 . ?
C66 C67 1.514(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 174.9(2) . . ?
N4 Cu2 Cu6 112.56(14) . 1_655 ?
N4 Cu2 N5 172.75(18) . . ?
N5 Cu2 Cu6 74.66(11) . 1_655 ?
N6 Cu3 N1 177.15(19) . . ?
N7 Cu4 N9 173.9(2) . . ?
N10 Cu5 N11 177.5(2) . . ?
N8 Cu6 Cu2 85.14(13) . 1_455 ?
N8 Cu6 N12 171.68(19) . . ?
N12 Cu6 Cu2 102.99(13) . 1_455 ?
C12 S1 C9 93.0(3) . . ?
C29 S2 C32 93.5(4) . . ?
C49 S3 C52 94.1(3) . . ?
N2 N1 Cu3 118.1(3) . . ?
C3 N1 Cu3 133.0(4) . . ?
C3 N1 N2 108.3(4) . . ?
N1 N2 Cu1 118.5(3) . . ?
C5 N2 Cu1 132.8(4) . . ?
C5 N2 N1 108.0(4) . . ?
N4 N3 Cu1 120.2(3) . . ?
C23 N3 Cu1 130.4(4) . . ?
C23 N3 N4 108.7(4) . . ?
N3 N4 Cu2 119.3(3) . . ?
N3 N4 C25 107.3(4) . . ?
C25 N4 Cu2 132.2(4) . . ?
N6 N5 Cu2 118.7(3) . . ?
C56 N5 Cu2 132.6(3) . . ?
C56 N5 N6 107.7(4) . . ?
N5 N6 Cu3 120.7(3) . . ?
C58 N6 Cu3 131.1(3) . . ?
C58 N6 N5 108.0(4) . . ?
N8 N7 Cu4 119.4(3) . . ?
C16 N7 Cu4 131.8(4) . . ?
C16 N7 N8 108.3(4) . . ?
N7 N8 Cu6 119.4(3) . . ?
C18 N8 Cu6 130.7(4) . . ?
C18 N8 N7 108.1(4) . . ?
N10 N9 Cu4 119.2(4) . . ?
C38 N9 Cu4 131.4(4) . . ?
C38 N9 N10 108.8(5) . . ?
N9 N10 Cu5 119.0(4) . . ?
C36 N10 Cu5 132.9(4) . . ?
C36 N10 N9 108.0(5) . . ?
N12 N11 Cu5 119.7(3) . . ?
C43 N11 Cu5 131.2(4) . . ?
C43 N11 N12 108.5(4) . . ?
N11 N12 Cu6 118.8(3) . . ?
C45 N12 Cu6 133.0(4) . . ?
C45 N12 N11 107.9(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(8) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N1 C3 C2 121.6(6) . . ?
N1 C3 C4 109.6(5) . . ?
C4 C3 C2 128.8(6) . . ?
C3 C4 C5 105.3(5) . . ?
C3 C4 C8 127.6(6) . . ?
C5 C4 C8 126.9(6) . . ?
N2 C5 C4 108.9(5) . . ?
N2 C5 C6 121.6(6) . . ?
C4 C5 C6 129.5(6) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 113.2(8) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.4 . . ?
C4 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 C4 115.6(5) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 S1 120.7(4) . . ?
C10 C9 S1 110.0(5) . . ?
C10 C9 C8 129.3(5) . . ?
C9 C10 H10 123.3 . . ?
C9 C10 C11 113.4(5) . . ?
C11 C10 H10 123.3 . . ?
C10 C11 H11 122.9 . . ?
C12 C11 C10 114.1(5) . . ?
C12 C11 H11 122.9 . . ?
C11 C12 S1 109.4(5) . . ?
C11 C12 C13 129.5(5) . . ?
C13 C12 S1 121.1(4) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C17 C13 C12 114.1(5) . . ?
C17 C13 H13A 108.7 . . ?
C17 C13 H13B 108.7 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 C14 105.8(8) . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
N7 C16 C15 119.5(6) . . ?
N7 C16 C17 109.6(5) . . ?
C17 C16 C15 129.4(6) . . ?
C16 C17 C13 128.4(6) . . ?
C16 C17 C18 104.6(5) . . ?
C18 C17 C13 127.0(5) . . ?
N8 C18 C17 109.4(5) . . ?
N8 C18 C19 121.7(6) . . ?
C17 C18 C19 128.9(6) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.0(9) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 115.9(8) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N3 C23 C22 120.9(6) . . ?
N3 C23 C24 109.3(5) . . ?
C24 C23 C22 129.8(6) . . ?
C23 C24 C25 105.8(5) . . ?
C23 C24 C28 127.5(7) . . ?
C25 C24 C28 126.7(6) . . ?
N4 C25 C24 108.8(5) . . ?
N4 C25 C26 120.5(6) . . ?
C24 C25 C26 130.6(6) . . ?
C25 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 C25 117.3(7) . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.6 . . ?
C24 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C24 114.4(6) . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 S2 121.0(5) . . ?
C30 C29 S2 109.7(7) . . ?
C30 C29 C28 129.3(8) . . ?
C29 C30 H30 123.6 . . ?
C29 C30 C31 112.8(8) . . ?
C31 C30 H30 123.6 . . ?
C30 C31 H31 122.6 . . ?
C32 C31 C30 114.8(7) . . ?
C32 C31 H31 122.6 . . ?
C31 C32 S2 109.2(7) . . ?
C31 C32 C33 129.3(7) . . ?
C33 C32 S2 121.5(6) . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C32 C33 C37 115.5(6) . . ?
H33A C33 H33B 107.5 . . ?
C37 C33 H33A 108.4 . . ?
C37 C33 H33B 108.4 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C34 C35 C36 114.0(7) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
N10 C36 C35 120.1(6) . . ?
N10 C36 C37 109.8(5) . . ?
C37 C36 C35 130.0(6) . . ?
C36 C37 C33 127.9(6) . . ?
C36 C37 C38 105.2(5) . . ?
C38 C37 C33 126.6(7) . . ?
N9 C38 C37 108.2(6) . . ?
N9 C38 C39 122.2(6) . . ?
C37 C38 C39 129.3(6) . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 C38 109.0(9) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.9(6) . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
N11 C43 C42 121.0(6) . . ?
N11 C43 C44 109.8(5) . . ?
C44 C43 C42 129.1(5) . . ?
C43 C44 C45 104.3(5) . . ?
C43 C44 C48 127.3(5) . . ?
C45 C44 C48 128.4(6) . . ?
N12 C45 C44 109.4(5) . . ?
N12 C45 C46 121.2(5) . . ?
C44 C45 C46 129.3(6) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 C45 112.8(7) . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 108.6 . . ?
C44 C48 H48B 108.6 . . ?
C44 C48 C49 114.6(4) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 S3 122.3(4) . . ?
C50 C49 S3 109.4(4) . . ?
C50 C49 C48 128.3(5) . . ?
C49 C50 H50 123.1 . . ?
C49 C50 C51 113.7(6) . . ?
C51 C50 H50 123.1 . . ?
C50 C51 H51 122.7 . . ?
C52 C51 C50 114.6(6) . . ?
C52 C51 H51 122.7 . . ?
C51 C52 S3 108.1(4) . . ?
C51 C52 C53 129.0(5) . . ?
C53 C52 S3 122.8(4) . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
C52 C53 C57 115.5(4) . . ?
H53A C53 H53B 107.5 . . ?
C57 C53 H53A 108.4 . . ?
C57 C53 H53B 108.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.7(5) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
N5 C56 C55 120.9(5) . . ?
N5 C56 C57 109.9(4) . . ?
C57 C56 C55 129.2(5) . . ?
C56 C57 C53 128.0(5) . . ?
C56 C57 C58 104.7(4) . . ?
C58 C57 C53 127.3(5) . . ?
N6 C58 C57 109.7(4) . . ?
N6 C58 C59 121.1(5) . . ?
C57 C58 C59 129.2(5) . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.2(6) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
N13 C70 C69 176.1(12) . . ?
C66 C61 C62 120.0 . . ?
C68 C61 C66 129.3(13) . . ?
C68 C61 C62 110.6(13) . . ?
C61 C66 C67 121.5(13) . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C67 118.4(13) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C61 C68 H68A 109.5 . . ?
C61 C68 H68B 109.5 . . ?
C61 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

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

data_PX
_database_code_depnum_ccdc_archive 'CCDC 1963728'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu6 (C20 H26 N4 S)3, (C8 H10)'
_chemical_formula_sum            'C68 H88 Cu6 N12 S3'
_chemical_formula_weight         1550.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.5207(2)
_cell_length_b                   23.6798(5)
_cell_length_c                   20.9116(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.454(2)
_cell_angle_gamma                90.00
_cell_volume                     7021.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      4.2970
_cell_measurement_theta_max      75.9510

_exptl_crystal_description       prism
_exptl_crystal_colour            yell
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52682
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         77.97
_reflns_number_total             14813
_reflns_number_gt                10417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0843P)²+2.6677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14813
_refine_ls_number_parameters     792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36739(4) 0.75705(3) 0.13464(3) 0.06882(16) Uani 1 1 d . . .
Cu2 Cu 0.36388(4) 0.62361(3) 0.13352(3) 0.07133(16) Uani 1 1 d . . .
Cu3 Cu 0.17463(4) 0.69008(3) 0.13422(3) 0.06662(15) Uani 1 1 d . . .
Cu4 Cu 0.46156(4) 0.73054(3) 0.47957(3) 0.07983(19) Uani 1 1 d . . .
Cu5 Cu 0.45069(4) 0.60011(3) 0.44839(3) 0.08167(19) Uani 1 1 d . . .
Cu6 Cu 0.26558(4) 0.66242(3) 0.47059(3) 0.07838(18) Uani 1 1 d . . .
S1 S 0.73681(7) 0.70118(6) 0.31057(6) 0.0847(3) Uani 1 1 d . . .
S2 S 0.11585(9) 0.48521(5) 0.27219(6) 0.0838(3) Uani 1 1 d . . .
S3 S 0.14357(9) 0.86753(5) 0.32317(6) 0.0817(3) Uani 1 1 d . . .
N1 N 0.4796(2) 0.71804(15) 0.13721(16) 0.0676(7) Uani 1 1 d . . .
N2 N 0.4788(2) 0.66058(15) 0.14151(17) 0.0686(8) Uani 1 1 d . . .
N3 N 0.5721(2) 0.69288(18) 0.47389(18) 0.0787(9) Uani 1 1 d . . .
N4 N 0.5644(2) 0.63757(18) 0.45439(18) 0.0773(9) Uani 1 1 d . . .
N5 N 0.2518(2) 0.58338(15) 0.12717(17) 0.0695(8) Uani 1 1 d . . .
N6 N 0.1684(2) 0.61204(14) 0.12374(16) 0.0657(7) Uani 1 1 d . . .
N7 N 0.3407(2) 0.55896(17) 0.44342(19) 0.0786(9) Uani 1 1 d . . .
N8 N 0.2622(2) 0.58479(17) 0.45637(17) 0.0760(9) Uani 1 1 d . . .
N9 N 0.1793(2) 0.76783(15) 0.14640(16) 0.0673(7) Uani 1 1 d . . .
N10 N 0.2604(2) 0.79661(14) 0.14431(16) 0.0662(7) Uani 1 1 d . . .
N11 N 0.2668(2) 0.74049(17) 0.47799(17) 0.0771(9) Uani 1 1 d . . .
N12 N 0.3493(2) 0.76892(17) 0.47831(16) 0.0755(9) Uani 1 1 d . . .
C C 0.7768(2) 0.6714(2) 0.2463(2) 0.0765(11) Uani 1 1 d . . .
C1 C 0.6116(5) 0.8234(2) 0.2149(3) 0.1088(17) Uani 1 1 d . . .
H1A H 0.6266 0.8626 0.2116 0.163 Uiso 1 1 calc R . .
H1B H 0.6634 0.8046 0.2432 0.163 Uiso 1 1 calc R . .
H1C H 0.5561 0.8198 0.2325 0.163 Uiso 1 1 calc R . .
C2 C 0.5943(3) 0.7971(2) 0.1486(3) 0.0879(13) Uani 1 1 d . . .
H2A H 0.6502 0.8018 0.1307 0.105 Uiso 1 1 calc R . .
H2B H 0.5430 0.8170 0.1201 0.105 Uiso 1 1 calc R . .
C3 C 0.5701(2) 0.73547(19) 0.14791(19) 0.0681(9) Uani 1 1 d . . .
C4 C 0.6286(2) 0.6886(2) 0.15889(19) 0.0694(9) Uani 1 1 d . . .
C5 C 0.5691(2) 0.64248(19) 0.1546(2) 0.0696(9) Uani 1 1 d . . .
C6 C 0.5921(3) 0.5808(2) 0.1599(3) 0.0896(13) Uani 1 1 d . . .
H6A H 0.6508 0.5755 0.1918 0.108 Uiso 1 1 calc R . .
H6B H 0.5429 0.5611 0.1757 0.108 Uiso 1 1 calc R . .
C7 C 0.6016(6) 0.5552(3) 0.0963(4) 0.160(3) Uani 1 1 d . . .
H7A H 0.6169 0.5159 0.1026 0.239 Uiso 1 1 calc R . .
H7B H 0.6508 0.5742 0.0806 0.239 Uiso 1 1 calc R . .
H7C H 0.5431 0.5592 0.0648 0.239 Uiso 1 1 calc R . .
C8 C 0.7359(3) 0.6880(2) 0.1764(2) 0.0830(12) Uani 1 1 d . . .
H8A H 0.7584 0.6618 0.1475 0.100 Uiso 1 1 calc R . .
H8B H 0.7589 0.7252 0.1686 0.100 Uiso 1 1 calc R . .
C10 C 0.8437(3) 0.6329(2) 0.2695(3) 0.0913(14) Uani 1 1 d . . .
H10 H 0.8747 0.6121 0.2428 0.110 Uiso 1 1 calc R . .
C11 C 0.8628(3) 0.6268(3) 0.3390(3) 0.0957(15) Uani 1 1 d . . .
H11 H 0.9065 0.6013 0.3618 0.115 Uiso 1 1 calc R . .
C12 C 0.8110(2) 0.6616(2) 0.3682(2) 0.0807(12) Uani 1 1 d . . .
C13 C 0.8082(3) 0.6662(3) 0.4397(2) 0.0891(14) Uani 1 1 d . . .
H13A H 0.8428 0.6348 0.4632 0.107 Uiso 1 1 calc R . .
H13B H 0.8396 0.7007 0.4573 0.107 Uiso 1 1 calc R . .
C14 C 0.6945(6) 0.8070(3) 0.4374(4) 0.153(3) Uani 1 1 d . . .
H14A H 0.7150 0.8438 0.4536 0.230 Uiso 1 1 calc R . .
H14B H 0.6328 0.8096 0.4095 0.230 Uiso 1 1 calc R . .
H14C H 0.7378 0.7921 0.4129 0.230 Uiso 1 1 calc R . .
C15 C 0.6911(4) 0.7690(3) 0.4932(3) 0.1079(18) Uani 1 1 d . . .
H15A H 0.6479 0.7847 0.5180 0.129 Uiso 1 1 calc R . .
H15B H 0.7532 0.7676 0.5218 0.129 Uiso 1 1 calc R . .
C16 C 0.6608(3) 0.7104(2) 0.4731(2) 0.0821(12) Uani 1 1 d . . .
C17 C 0.7098(3) 0.6662(2) 0.4517(2) 0.0809(12) Uani 1 1 d . . .
C18 C 0.6466(3) 0.6210(2) 0.4410(2) 0.0772(11) Uani 1 1 d . . .
C19 C 0.6591(4) 0.5636(2) 0.4162(3) 0.0961(14) Uani 1 1 d . . .
H19A H 0.6223 0.5371 0.4358 0.115 Uiso 1 1 calc R . .
H19B H 0.7249 0.5529 0.4298 0.115 Uiso 1 1 calc R . .
C20 C 0.6294(4) 0.5590(3) 0.3421(3) 0.1106(17) Uani 1 1 d . . .
H20A H 0.6389 0.5210 0.3290 0.166 Uiso 1 1 calc R . .
H20B H 0.6667 0.5843 0.3223 0.166 Uiso 1 1 calc R . .
H20C H 0.5640 0.5687 0.3283 0.166 Uiso 1 1 calc R . .
C21 C 0.3273(7) 0.4717(4) 0.0734(6) 0.201(5) Uani 1 1 d . . .
H21A H 0.3765 0.4439 0.0781 0.301 Uiso 1 1 calc R . .
H21B H 0.3460 0.5049 0.0532 0.301 Uiso 1 1 calc R . .
H21C H 0.2705 0.4568 0.0465 0.301 Uiso 1 1 calc R . .
C22 C 0.3113(4) 0.4854(2) 0.1349(4) 0.1067(18) Uani 1 1 d . . .
H22A H 0.3690 0.5001 0.1621 0.128 Uiso 1 1 calc R . .
H22B H 0.2940 0.4515 0.1556 0.128 Uiso 1 1 calc R . .
C23 C 0.2346(3) 0.52844(19) 0.1303(2) 0.0763(10) Uani 1 1 d . . .
C24 C 0.1392(3) 0.52000(19) 0.1290(2) 0.0718(10) Uani 1 1 d . . .
C25 C 0.1005(2) 0.57373(18) 0.12496(19) 0.0665(9) Uani 1 1 d . . .
C26 C 0.0000(3) 0.5914(2) 0.1191(2) 0.0832(12) Uani 1 1 d . . .
H26A H -0.0293 0.5665 0.1457 0.100 Uiso 1 1 calc R . .
H26B H -0.0012 0.6293 0.1364 0.100 Uiso 1 1 calc R . .
C27 C -0.0565(3) 0.5904(4) 0.0506(3) 0.125(2) Uani 1 1 d . . .
H27A H -0.1199 0.6020 0.0502 0.188 Uiso 1 1 calc R . .
H27B H -0.0570 0.5527 0.0335 0.188 Uiso 1 1 calc R . .
H27C H -0.0289 0.6156 0.0241 0.188 Uiso 1 1 calc R . .
C28 C 0.0917(3) 0.4643(2) 0.1375(2) 0.0841(12) Uani 1 1 d . . .
H28A H 0.0239 0.4693 0.1250 0.101 Uiso 1 1 calc R . .
H28B H 0.1094 0.4367 0.1080 0.101 Uiso 1 1 calc R . .
C29 C 0.1167(3) 0.44147(18) 0.2060(2) 0.0744(10) Uani 1 1 d . . .
C30 C 0.1431(3) 0.3888(2) 0.2273(3) 0.0864(12) Uani 1 1 d . . .
H30 H 0.1472 0.3587 0.1994 0.104 Uiso 1 1 calc R . .
C31 C 0.1641(3) 0.3840(2) 0.2966(3) 0.0857(12) Uani 1 1 d . . .
H31 H 0.1841 0.3505 0.3184 0.103 Uiso 1 1 calc R . .
C32 C 0.1526(3) 0.43194(19) 0.3278(2) 0.0772(11) Uani 1 1 d . . .
C33 C 0.1683(3) 0.4438(2) 0.4003(2) 0.0892(13) Uani 1 1 d . . .
H33A H 0.1074 0.4465 0.4121 0.107 Uiso 1 1 calc R . .
H33B H 0.2016 0.4121 0.4240 0.107 Uiso 1 1 calc R . .
C34 C 0.3983(5) 0.4774(3) 0.3365(4) 0.144(3) Uani 1 1 d . . .
H34A H 0.4435 0.4516 0.3254 0.216 Uiso 1 1 calc R . .
H34B H 0.4190 0.5155 0.3324 0.216 Uiso 1 1 calc R . .
H34C H 0.3383 0.4717 0.3073 0.216 Uiso 1 1 calc R . .
C35 C 0.3895(4) 0.4672(3) 0.4045(4) 0.1123(19) Uani 1 1 d . . .
H35A H 0.4502 0.4730 0.4340 0.135 Uiso 1 1 calc R . .
H35B H 0.3706 0.4284 0.4090 0.135 Uiso 1 1 calc R . .
C36 C 0.3179(3) 0.5064(2) 0.4227(3) 0.0843(12) Uani 1 1 d . . .
C37 C 0.2228(3) 0.4968(2) 0.4221(2) 0.0776(11) Uani 1 1 d . . .
C38 C 0.1912(3) 0.5468(2) 0.4434(2) 0.0756(10) Uani 1 1 d . . .
C39 C 0.0954(3) 0.5622(3) 0.4536(3) 0.0971(15) Uani 1 1 d . . .
H39A H 0.0795 0.5998 0.4364 0.116 Uiso 1 1 calc R . .
H39B H 0.0494 0.5362 0.4291 0.116 Uiso 1 1 calc R . .
C40 C 0.0886(5) 0.5609(4) 0.5225(3) 0.156(4) Uani 1 1 d . . .
H40A H 0.0259 0.5711 0.5259 0.234 Uiso 1 1 calc R . .
H40B H 0.1328 0.5873 0.5470 0.234 Uiso 1 1 calc R . .
H40C H 0.1028 0.5236 0.5397 0.234 Uiso 1 1 calc R . .
C41 C -0.0469(4) 0.7839(4) 0.1082(3) 0.125(2) Uani 1 1 d . . .
H41A H -0.1069 0.7717 0.1154 0.187 Uiso 1 1 calc R . .
H41B H -0.0259 0.7581 0.0789 0.187 Uiso 1 1 calc R . .
H41C H -0.0530 0.8210 0.0893 0.187 Uiso 1 1 calc R . .
C42 C 0.0228(3) 0.7852(2) 0.1717(2) 0.0853(12) Uani 1 1 d . . .
H42A H 0.0281 0.7477 0.1908 0.102 Uiso 1 1 calc R . .
H42B H 0.0001 0.8103 0.2015 0.102 Uiso 1 1 calc R . .
C43 C 0.1188(3) 0.80447(18) 0.1649(2) 0.0692(9) Uani 1 1 d . . .
C44 C 0.1610(3) 0.85728(18) 0.1747(2) 0.0700(9) Uani 1 1 d . . .
C45 C 0.2497(3) 0.85001(18) 0.1613(2) 0.0715(9) Uani 1 1 d . . .
C46 C 0.3276(4) 0.8925(2) 0.1640(3) 0.0948(14) Uani 1 1 d . . .
H46A H 0.3700 0.8789 0.1374 0.114 Uiso 1 1 calc R . .
H46B H 0.3004 0.9277 0.1450 0.114 Uiso 1 1 calc R . .
C47 C 0.3826(4) 0.9037(3) 0.2310(3) 0.127(2) Uani 1 1 d . . .
H47A H 0.4304 0.9313 0.2292 0.191 Uiso 1 1 calc R . .
H47B H 0.4118 0.8693 0.2496 0.191 Uiso 1 1 calc R . .
H47C H 0.3413 0.9176 0.2576 0.191 Uiso 1 1 calc R . .
C48 C 0.1204(3) 0.9110(2) 0.1969(2) 0.0839(12) Uani 1 1 d . . .
H48A H 0.1428 0.9428 0.1754 0.101 Uiso 1 1 calc R . .
H48B H 0.0523 0.9097 0.1824 0.101 Uiso 1 1 calc R . .
C49 C 0.1438(3) 0.92134(18) 0.2690(2) 0.0728(10) Uani 1 1 d . . .
C50 C 0.1659(4) 0.9703(2) 0.3022(3) 0.0936(14) Uani 1 1 d . . .
H50 H 0.1710 1.0047 0.2819 0.112 Uiso 1 1 calc R . .
C51 C 0.1806(3) 0.9639(2) 0.3709(3) 0.0912(14) Uani 1 1 d . . .
H51 H 0.1957 0.9940 0.3998 0.109 Uiso 1 1 calc R . .
C52 C 0.1708(3) 0.91126(19) 0.3907(2) 0.0766(11) Uani 1 1 d . . .
C53 C 0.1821(3) 0.8877(2) 0.4584(2) 0.0869(13) Uani 1 1 d . . .
H53A H 0.2157 0.9150 0.4894 0.104 Uiso 1 1 calc R . .
H53B H 0.1201 0.8825 0.4678 0.104 Uiso 1 1 calc R . .
C54 C 0.0281(5) 0.7654(4) 0.4117(4) 0.162(4) Uani 1 1 d . . .
H54A H -0.0318 0.7523 0.4180 0.243 Uiso 1 1 calc R . .
H54B H 0.0474 0.7429 0.3787 0.243 Uiso 1 1 calc R . .
H54C H 0.0228 0.8042 0.3980 0.243 Uiso 1 1 calc R . .
C55 C 0.0982(4) 0.7605(3) 0.4732(3) 0.1015(16) Uani 1 1 d . . .
H55A H 0.1004 0.7214 0.4870 0.122 Uiso 1 1 calc R . .
H55B H 0.0764 0.7825 0.5061 0.122 Uiso 1 1 calc R . .
C56 C 0.1975(3) 0.7791(2) 0.4724(2) 0.0770(11) Uani 1 1 d . . .
C57 C 0.2337(3) 0.8328(2) 0.4688(2) 0.0778(11) Uani 1 1 d . . .
C58 C 0.3298(3) 0.8242(2) 0.4731(2) 0.0787(11) Uani 1 1 d . . .
C59 C 0.4051(4) 0.8667(3) 0.4717(3) 0.0990(15) Uani 1 1 d . . .
H59A H 0.4631 0.8541 0.5004 0.119 Uiso 1 1 calc R . .
H59B H 0.3873 0.9022 0.4887 0.119 Uiso 1 1 calc R . .
C60 C 0.4231(5) 0.8766(3) 0.4049(4) 0.125(2) Uani 1 1 d . . .
H60A H 0.4722 0.9041 0.4074 0.187 Uiso 1 1 calc R . .
H60B H 0.3665 0.8901 0.3764 0.187 Uiso 1 1 calc R . .
H60C H 0.4420 0.8418 0.3879 0.187 Uiso 1 1 calc R . .
C61 C 0.0997(3) 0.6432(3) 0.2942(3) 0.0956(14) Uani 1 1 d . . .
H61A H 0.0973 0.6027 0.2925 0.143 Uiso 1 1 calc R . .
H61B H 0.0587 0.6584 0.2559 0.143 Uiso 1 1 calc R . .
H61C H 0.0796 0.6560 0.3326 0.143 Uiso 1 1 calc R . .
C62 C 0.19919(14) 0.66268(12) 0.29692(15) 0.0742(10) Uani 1 1 d G . .
C63 C 0.2677(2) 0.62373(9) 0.28943(17) 0.0873(12) Uani 1 1 d G . .
H63 H 0.2520 0.5858 0.2827 0.105 Uiso 1 1 calc R . .
C64 C 0.35965(17) 0.64148(12) 0.29194(17) 0.0914(13) Uani 1 1 d G . .
H64 H 0.4055 0.6154 0.2869 0.110 Uiso 1 1 calc R . .
C65 C 0.38310(15) 0.69818(14) 0.30193(15) 0.0818(12) Uani 1 1 d G . .
C66 C 0.3146(2) 0.73714(10) 0.30942(16) 0.0893(13) Uani 1 1 d G . .
H66 H 0.3303 0.7751 0.3161 0.107 Uiso 1 1 calc R . .
C67 C 0.22264(18) 0.71939(11) 0.30691(16) 0.0853(12) Uani 1 1 d G . .
H67 H 0.1768 0.7455 0.3119 0.102 Uiso 1 1 calc R . .
C68 C 0.4839(4) 0.7179(3) 0.3049(3) 0.1074(18) Uani 1 1 d . . .
H68A H 0.4891 0.7573 0.3158 0.161 Uiso 1 1 calc R . .
H68B H 0.4995 0.7122 0.2630 0.161 Uiso 1 1 calc R . .
H68C H 0.5265 0.6967 0.3376 0.161 Uiso 1 1 calc R . .


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 N10 1.862(3) . ?
Cu1 N1 1.863(3) . ?
Cu2 N2 1.860(3) . ?
Cu2 N5 1.865(3) . ?
Cu3 N9 1.858(3) . ?
Cu3 N6 1.861(3) . ?
Cu4 N12 1.861(4) . ?
Cu4 N3 1.862(4) . ?
Cu5 N4 1.854(3) . ?
Cu5 N7 1.855(3) . ?
Cu6 N11 1.855(4) . ?
Cu6 N8 1.861(4) . ?
S1 C12 1.712(5) . ?
S1 C 1.727(4) . ?
S2 C32 1.720(5) . ?
S2 C29 1.731(5) . ?
S3 C49 1.705(5) . ?
S3 C52 1.727(4) . ?
N1 C3 1.350(5) . ?
N1 N2 1.364(5) . ?
N2 C5 1.350(5) . ?
N3 C16 1.357(5) . ?
N3 N4 1.369(6) . ?
N4 C18 1.342(5) . ?
N5 C23 1.329(5) . ?
N5 N6 1.377(4) . ?
N6 C25 1.344(5) . ?
N7 C36 1.335(6) . ?
N7 N8 1.371(5) . ?
N8 C38 1.351(5) . ?
N9 C43 1.350(5) . ?
N9 N10 1.370(4) . ?
N10 C45 1.331(5) . ?
N11 C56 1.346(6) . ?
N11 N12 1.373(5) . ?
N12 C58 1.339(6) . ?
C C10 1.345(7) . ?
C C8 1.505(6) . ?
C1 C2 1.492(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.499(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.386(6) . ?
C4 C5 1.384(6) . ?
C4 C8 1.522(5) . ?
C5 C6 1.498(6) . ?
C6 C7 1.494(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.425(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.349(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.508(7) . ?
C13 C17 1.502(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.482(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.487(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.394(7) . ?
C17 C18 1.396(7) . ?
C18 C19 1.480(7) . ?
C19 C20 1.519(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.394(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.498(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.394(6) . ?
C24 C25 1.386(6) . ?
C24 C28 1.516(6) . ?
C25 C26 1.498(5) . ?
C26 C27 1.489(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.501(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.353(6) . ?
C30 C31 1.419(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.337(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.511(7) . ?
C33 C37 1.501(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.475(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.504(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.397(6) . ?
C37 C38 1.377(7) . ?
C38 C39 1.498(6) . ?
C39 C40 1.464(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.487(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.502(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.389(6) . ?
C44 C45 1.386(6) . ?
C44 C48 1.517(6) . ?
C45 C46 1.505(6) . ?
C46 C47 1.479(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.493(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.353(6) . ?
C50 C51 1.414(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.331(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.498(7) . ?
C53 C57 1.491(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.462(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.511(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.385(7) . ?
C57 C58 1.394(6) . ?
C58 C59 1.492(7) . ?
C59 C60 1.494(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.507(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 C68 1.524(5) . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Cu1 N1 172.27(15) . . ?
N2 Cu2 N5 177.21(15) . . ?
N9 Cu3 N6 178.57(15) . . ?
N12 Cu4 N3 175.61(16) . . ?
N4 Cu5 N7 176.83(18) . . ?
N11 Cu6 N8 175.69(16) . . ?
C12 S1 C 93.4(2) . . ?
C32 S2 C29 92.7(2) . . ?
C49 S3 C52 93.6(2) . . ?
C3 N1 N2 108.4(3) . . ?
C3 N1 Cu1 131.9(3) . . ?
N2 N1 Cu1 118.5(2) . . ?
C5 N2 N1 108.0(3) . . ?
C5 N2 Cu2 133.0(3) . . ?
N1 N2 Cu2 118.9(2) . . ?
C16 N3 N4 107.8(4) . . ?
C16 N3 Cu4 133.5(4) . . ?
N4 N3 Cu4 117.4(3) . . ?
C18 N4 N3 108.8(4) . . ?
C18 N4 Cu5 131.7(4) . . ?
N3 N4 Cu5 119.5(3) . . ?
C23 N5 N6 108.2(3) . . ?
C23 N5 Cu2 131.9(3) . . ?
N6 N5 Cu2 119.7(3) . . ?
C25 N6 N5 107.9(3) . . ?
C25 N6 Cu3 133.2(3) . . ?
N5 N6 Cu3 117.6(2) . . ?
C36 N7 N8 108.7(3) . . ?
C36 N7 Cu5 131.1(3) . . ?
N8 N7 Cu5 119.8(3) . . ?
C38 N8 N7 107.1(4) . . ?
C38 N8 Cu6 133.1(3) . . ?
N7 N8 Cu6 118.6(3) . . ?
C43 N9 N10 107.9(3) . . ?
C43 N9 Cu3 132.0(3) . . ?
N10 N9 Cu3 119.7(2) . . ?
C45 N10 N9 108.3(3) . . ?
C45 N10 Cu1 130.9(3) . . ?
N9 N10 Cu1 119.8(3) . . ?
C56 N11 N12 107.6(4) . . ?
C56 N11 Cu6 132.5(3) . . ?
N12 N11 Cu6 118.8(3) . . ?
C58 N12 N11 108.0(4) . . ?
C58 N12 Cu4 130.4(3) . . ?
N11 N12 Cu4 121.4(3) . . ?
C10 C C8 129.1(4) . . ?
C10 C S1 109.5(4) . . ?
C8 C S1 121.4(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 114.0(4) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 108.8(4) . . ?
N1 C3 C2 121.1(4) . . ?
C4 C3 C2 130.1(4) . . ?
C5 C4 C3 105.7(3) . . ?
C5 C4 C8 126.9(4) . . ?
C3 C4 C8 127.4(4) . . ?
N2 C5 C4 109.1(4) . . ?
N2 C5 C6 121.1(4) . . ?
C4 C5 C6 129.7(4) . . ?
C7 C6 C5 113.1(5) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C C8 C4 113.9(3) . . ?
C C8 H8A 108.8 . . ?
C4 C8 H8A 108.8 . . ?
C C8 H8B 108.8 . . ?
C4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C C10 C11 113.8(4) . . ?
C C10 H10 123.1 . . ?
C11 C10 H10 123.1 . . ?
C12 C11 C10 113.3(4) . . ?
C12 C11 H11 123.3 . . ?
C10 C11 H11 123.3 . . ?
C11 C12 C13 129.1(5) . . ?
C11 C12 S1 110.0(4) . . ?
C13 C12 S1 120.7(4) . . ?
C17 C13 C12 113.3(3) . . ?
C17 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C17 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 113.7(5) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N3 C16 C17 109.0(4) . . ?
N3 C16 C15 120.4(5) . . ?
C17 C16 C15 130.6(4) . . ?
C16 C17 C18 105.3(4) . . ?
C16 C17 C13 128.6(5) . . ?
C18 C17 C13 126.1(5) . . ?
N4 C18 C17 109.1(4) . . ?
N4 C18 C19 121.5(4) . . ?
C17 C18 C19 129.3(4) . . ?
C18 C19 C20 113.2(4) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 111.6(6) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 C24 109.7(4) . . ?
N5 C23 C22 121.6(4) . . ?
C24 C23 C22 128.8(4) . . ?
C25 C24 C23 104.9(4) . . ?
C25 C24 C28 128.2(4) . . ?
C23 C24 C28 126.6(4) . . ?
N6 C25 C24 109.4(3) . . ?
N6 C25 C26 121.1(4) . . ?
C24 C25 C26 129.5(4) . . ?
C27 C26 C25 113.5(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
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 . . ?
C29 C28 C24 113.8(4) . . ?
C29 C28 H28A 108.8 . . ?
C24 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C24 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 129.8(5) . . ?
C30 C29 S2 109.8(4) . . ?
C28 C29 S2 120.4(3) . . ?
C29 C30 C31 113.1(5) . . ?
C29 C30 H30 123.4 . . ?
C31 C30 H30 123.4 . . ?
C32 C31 C30 114.1(5) . . ?
C32 C31 H31 122.9 . . ?
C30 C31 H31 122.9 . . ?
C31 C32 C33 129.8(5) . . ?
C31 C32 S2 110.2(4) . . ?
C33 C32 S2 119.9(4) . . ?
C37 C33 C32 114.6(4) . . ?
C37 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C37 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 110.6(6) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N7 C36 C37 109.3(4) . . ?
N7 C36 C35 121.4(4) . . ?
C37 C36 C35 129.3(5) . . ?
C38 C37 C36 104.7(4) . . ?
C38 C37 C33 128.7(4) . . ?
C36 C37 C33 126.5(5) . . ?
N8 C38 C37 110.1(4) . . ?
N8 C38 C39 120.0(5) . . ?
C37 C38 C39 129.8(4) . . ?
C40 C39 C38 113.4(5) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 112.9(4) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N9 C43 C44 109.1(3) . . ?
N9 C43 C42 120.4(4) . . ?
C44 C43 C42 130.5(4) . . ?
C45 C44 C43 105.0(4) . . ?
C45 C44 C48 127.3(4) . . ?
C43 C44 C48 127.7(4) . . ?
N10 C45 C44 109.8(4) . . ?
N10 C45 C46 121.0(4) . . ?
C44 C45 C46 129.2(4) . . ?
C47 C46 C45 113.8(5) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 115.4(4) . . ?
C49 C48 H48A 108.4 . . ?
C44 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C44 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 129.5(5) . . ?
C50 C49 S3 109.5(4) . . ?
C48 C49 S3 121.0(3) . . ?
C49 C50 C51 113.4(5) . . ?
C49 C50 H50 123.3 . . ?
C51 C50 H50 123.3 . . ?
C52 C51 C50 114.4(4) . . ?
C52 C51 H51 122.8 . . ?
C50 C51 H51 122.8 . . ?
C51 C52 C53 130.3(4) . . ?
C51 C52 S3 109.2(4) . . ?
C53 C52 S3 120.6(3) . . ?
C57 C53 C52 114.3(4) . . ?
C57 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C57 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54 C55 C56 116.9(5) . . ?
C54 C55 H55A 108.1 . . ?
C56 C55 H55A 108.1 . . ?
C54 C55 H55B 108.1 . . ?
C56 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
N11 C56 C57 110.1(4) . . ?
N11 C56 C55 119.9(5) . . ?
C57 C56 C55 129.9(5) . . ?
C56 C57 C58 104.3(4) . . ?
C56 C57 C53 128.6(4) . . ?
C58 C57 C53 127.0(5) . . ?
N12 C58 C57 109.9(4) . . ?
N12 C58 C59 121.2(4) . . ?
C57 C58 C59 128.9(5) . . ?
C58 C59 C60 113.6(4) . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C61 119.8(3) . . ?
C67 C62 C61 120.2(3) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C68 120.3(4) . . ?
C66 C65 C68 119.7(4) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 Cu1 N1 C3 -74.0(12) . . . . ?
N10 Cu1 N1 N2 91.6(11) . . . . ?
C3 N1 N2 C5 -0.3(4) . . . . ?
Cu1 N1 N2 C5 -169.0(3) . . . . ?
C3 N1 N2 Cu2 176.7(3) . . . . ?
Cu1 N1 N2 Cu2 8.0(4) . . . . ?
N5 Cu2 N2 C5 11(4) . . . . ?
N5 Cu2 N2 N1 -165(3) . . . . ?
N12 Cu4 N3 C16 85(2) . . . . ?
N12 Cu4 N3 N4 -80(2) . . . . ?
C16 N3 N4 C18 -0.7(5) . . . . ?
Cu4 N3 N4 C18 168.2(3) . . . . ?
C16 N3 N4 Cu5 -179.0(3) . . . . ?
Cu4 N3 N4 Cu5 -10.2(4) . . . . ?
N7 Cu5 N4 C18 31(3) . . . . ?
N7 Cu5 N4 N3 -151(3) . . . . ?
N2 Cu2 N5 C23 -15(4) . . . . ?
N2 Cu2 N5 N6 159(3) . . . . ?
C23 N5 N6 C25 0.1(5) . . . . ?
Cu2 N5 N6 C25 -175.0(3) . . . . ?
C23 N5 N6 Cu3 169.1(3) . . . . ?
Cu2 N5 N6 Cu3 -6.1(4) . . . . ?
N9 Cu3 N6 C25 42(6) . . . . ?
N9 Cu3 N6 N5 -123(6) . . . . ?
N4 Cu5 N7 C36 -34(3) . . . . ?
N4 Cu5 N7 N8 153(3) . . . . ?
C36 N7 N8 C38 0.3(5) . . . . ?
Cu5 N7 N8 C38 174.5(3) . . . . ?
C36 N7 N8 Cu6 -168.3(3) . . . . ?
Cu5 N7 N8 Cu6 5.9(4) . . . . ?
N11 Cu6 N8 C38 -83(2) . . . . ?
N11 Cu6 N8 N7 82(2) . . . . ?
N6 Cu3 N9 C43 -35(6) . . . . ?
N6 Cu3 N9 N10 137(6) . . . . ?
C43 N9 N10 C45 0.0(4) . . . . ?
Cu3 N9 N10 C45 -173.4(3) . . . . ?
C43 N9 N10 Cu1 169.5(3) . . . . ?
Cu3 N9 N10 Cu1 -3.9(4) . . . . ?
N1 Cu1 N10 C45 70.4(12) . . . . ?
N1 Cu1 N10 N9 -96.4(11) . . . . ?
N8 Cu6 N11 C56 79(2) . . . . ?
N8 Cu6 N11 N12 -88(2) . . . . ?
C56 N11 N12 C58 0.1(4) . . . . ?
Cu6 N11 N12 C58 169.9(3) . . . . ?
C56 N11 N12 Cu4 -175.7(3) . . . . ?
Cu6 N11 N12 Cu4 -5.9(4) . . . . ?
N3 Cu4 N12 C58 -77(2) . . . . ?
N3 Cu4 N12 N11 98(2) . . . . ?
C12 S1 C C10 0.3(4) . . . . ?
C12 S1 C C8 178.6(4) . . . . ?
N2 N1 C3 C4 0.3(4) . . . . ?
Cu1 N1 C3 C4 167.0(3) . . . . ?
N2 N1 C3 C2 -178.0(4) . . . . ?
Cu1 N1 C3 C2 -11.3(6) . . . . ?
C1 C2 C3 N1 92.6(5) . . . . ?
C1 C2 C3 C4 -85.3(6) . . . . ?
N1 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 C5 177.8(4) . . . . ?
N1 C3 C4 C8 -176.7(4) . . . . ?
C2 C3 C4 C8 1.4(7) . . . . ?
N1 N2 C5 C4 0.1(5) . . . . ?
Cu2 N2 C5 C4 -176.3(3) . . . . ?
N1 N2 C5 C6 -177.7(4) . . . . ?
Cu2 N2 C5 C6 5.9(6) . . . . ?
C3 C4 C5 N2 0.1(5) . . . . ?
C8 C4 C5 N2 176.6(4) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C8 C4 C5 C6 -5.9(8) . . . . ?
N2 C5 C6 C7 91.2(6) . . . . ?
C4 C5 C6 C7 -86.1(7) . . . . ?
C10 C C8 C4 130.4(5) . . . . ?
S1 C C8 C4 -47.5(6) . . . . ?
C5 C4 C8 C -67.8(6) . . . . ?
C3 C4 C8 C 107.9(5) . . . . ?
C8 C C10 C11 -177.7(5) . . . . ?
S1 C C10 C11 0.4(6) . . . . ?
C C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 177.4(5) . . . . ?
C10 C11 C12 S1 1.2(6) . . . . ?
C S1 C12 C11 -0.9(4) . . . . ?
C S1 C12 C13 -177.4(4) . . . . ?
C11 C12 C13 C17 -131.1(5) . . . . ?
S1 C12 C13 C17 44.6(6) . . . . ?
N4 N3 C16 C17 1.2(5) . . . . ?
Cu4 N3 C16 C17 -165.1(3) . . . . ?
N4 N3 C16 C15 -179.0(4) . . . . ?
Cu4 N3 C16 C15 14.7(7) . . . . ?
C14 C15 C16 N3 -103.5(7) . . . . ?
C14 C15 C16 C17 76.3(8) . . . . ?
N3 C16 C17 C18 -1.2(5) . . . . ?
C15 C16 C17 C18 179.0(5) . . . . ?
N3 C16 C17 C13 176.7(4) . . . . ?
C15 C16 C17 C13 -3.1(9) . . . . ?
C12 C13 C17 C16 -110.5(6) . . . . ?
C12 C13 C17 C18 67.1(7) . . . . ?
N3 N4 C18 C17 -0.1(5) . . . . ?
Cu5 N4 C18 C17 177.9(3) . . . . ?
N3 N4 C18 C19 -177.7(4) . . . . ?
Cu5 N4 C18 C19 0.4(7) . . . . ?
C16 C17 C18 N4 0.8(5) . . . . ?
C13 C17 C18 N4 -177.2(4) . . . . ?
C16 C17 C18 C19 178.1(5) . . . . ?
C13 C17 C18 C19 0.1(8) . . . . ?
N4 C18 C19 C20 87.0(6) . . . . ?
C17 C18 C19 C20 -90.0(6) . . . . ?
N6 N5 C23 C24 0.0(5) . . . . ?
Cu2 N5 C23 C24 174.3(3) . . . . ?
N6 N5 C23 C22 -179.6(5) . . . . ?
Cu2 N5 C23 C22 -5.3(8) . . . . ?
C21 C22 C23 N5 -84.2(8) . . . . ?
C21 C22 C23 C24 96.4(8) . . . . ?
N5 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C25 179.5(5) . . . . ?
N5 C23 C24 C28 -174.3(4) . . . . ?
C22 C23 C24 C28 5.2(9) . . . . ?
N5 N6 C25 C24 -0.2(4) . . . . ?
Cu3 N6 C25 C24 -166.7(3) . . . . ?
N5 N6 C25 C26 -177.4(4) . . . . ?
Cu3 N6 C25 C26 16.1(6) . . . . ?
C23 C24 C25 N6 0.2(5) . . . . ?
C28 C24 C25 N6 174.3(4) . . . . ?
C23 C24 C25 C26 177.1(4) . . . . ?
C28 C24 C25 C26 -8.8(8) . . . . ?
N6 C25 C26 C27 93.0(6) . . . . ?
C24 C25 C26 C27 -83.6(7) . . . . ?
C25 C24 C28 C29 -102.1(5) . . . . ?
C23 C24 C28 C29 70.8(6) . . . . ?
C24 C28 C29 C30 -133.0(5) . . . . ?
C24 C28 C29 S2 45.9(5) . . . . ?
C32 S2 C29 C30 0.7(3) . . . . ?
C32 S2 C29 C28 -178.4(3) . . . . ?
C28 C29 C30 C31 178.0(4) . . . . ?
S2 C29 C30 C31 -1.0(5) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C30 C31 C32 C33 -179.5(4) . . . . ?
C30 C31 C32 S2 -0.4(5) . . . . ?
C29 S2 C32 C31 -0.2(3) . . . . ?
C29 S2 C32 C33 179.0(3) . . . . ?
C31 C32 C33 C37 133.1(5) . . . . ?
S2 C32 C33 C37 -45.9(5) . . . . ?
N8 N7 C36 C37 -0.3(5) . . . . ?
Cu5 N7 C36 C37 -173.7(3) . . . . ?
N8 N7 C36 C35 180.0(5) . . . . ?
Cu5 N7 C36 C35 6.6(8) . . . . ?
C34 C35 C36 N7 -83.5(7) . . . . ?
C34 C35 C36 C37 96.8(7) . . . . ?
N7 C36 C37 C38 0.2(5) . . . . ?
C35 C36 C37 C38 179.9(6) . . . . ?
N7 C36 C37 C33 178.2(4) . . . . ?
C35 C36 C37 C33 -2.1(9) . . . . ?
C32 C33 C37 C38 109.4(6) . . . . ?
C32 C33 C37 C36 -68.0(6) . . . . ?
N7 N8 C38 C37 -0.1(5) . . . . ?
Cu6 N8 C38 C37 166.1(3) . . . . ?
N7 N8 C38 C39 179.2(4) . . . . ?
Cu6 N8 C38 C39 -14.5(7) . . . . ?
C36 C37 C38 N8 -0.1(5) . . . . ?
C33 C37 C38 N8 -178.0(4) . . . . ?
C36 C37 C38 C39 -179.3(5) . . . . ?
C33 C37 C38 C39 2.8(8) . . . . ?
N8 C38 C39 C40 -77.4(7) . . . . ?
C37 C38 C39 C40 101.8(7) . . . . ?
N10 N9 C43 C44 0.1(5) . . . . ?
Cu3 N9 C43 C44 172.4(3) . . . . ?
N10 N9 C43 C42 -180.0(4) . . . . ?
Cu3 N9 C43 C42 -7.7(6) . . . . ?
C41 C42 C43 N9 -82.3(6) . . . . ?
C41 C42 C43 C44 97.5(6) . . . . ?
N9 C43 C44 C45 -0.2(5) . . . . ?
C42 C43 C44 C45 179.9(4) . . . . ?
N9 C43 C44 C48 -178.7(4) . . . . ?
C42 C43 C44 C48 1.4(8) . . . . ?
N9 N10 C45 C44 -0.1(5) . . . . ?
Cu1 N10 C45 C44 -168.0(3) . . . . ?
N9 N10 C45 C46 179.7(4) . . . . ?
Cu1 N10 C45 C46 11.8(6) . . . . ?
C43 C44 C45 N10 0.2(5) . . . . ?
C48 C44 C45 N10 178.7(4) . . . . ?
C43 C44 C45 C46 -179.6(5) . . . . ?
C48 C44 C45 C46 -1.0(8) . . . . ?
N10 C45 C46 C47 -100.6(6) . . . . ?
C44 C45 C46 C47 79.1(7) . . . . ?
C45 C44 C48 C49 -85.7(6) . . . . ?
C43 C44 C48 C49 92.5(6) . . . . ?
C44 C48 C49 C50 140.5(5) . . . . ?
C44 C48 C49 S3 -40.7(5) . . . . ?
C52 S3 C49 C50 1.2(4) . . . . ?
C52 S3 C49 C48 -177.8(3) . . . . ?
C48 C49 C50 C51 177.8(4) . . . . ?
S3 C49 C50 C51 -1.2(5) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C50 C51 C52 C53 178.8(4) . . . . ?
C50 C51 C52 S3 0.5(5) . . . . ?
C49 S3 C52 C51 -1.0(4) . . . . ?
C49 S3 C52 C53 -179.5(3) . . . . ?
C51 C52 C53 C57 -137.3(5) . . . . ?
S3 C52 C53 C57 40.8(5) . . . . ?
N12 N11 C56 C57 0.2(5) . . . . ?
Cu6 N11 C56 C57 -167.6(3) . . . . ?
N12 N11 C56 C55 -177.7(4) . . . . ?
Cu6 N11 C56 C55 14.4(6) . . . . ?
C54 C55 C56 N11 -110.5(7) . . . . ?
C54 C55 C56 C57 72.1(8) . . . . ?
N11 C56 C57 C58 -0.5(5) . . . . ?
C55 C56 C57 C58 177.2(5) . . . . ?
N11 C56 C57 C53 176.1(4) . . . . ?
C55 C56 C57 C53 -6.2(8) . . . . ?
C52 C53 C57 C56 -104.0(5) . . . . ?
C52 C53 C57 C58 71.9(6) . . . . ?
N11 N12 C58 C57 -0.5(5) . . . . ?
Cu4 N12 C58 C57 174.9(3) . . . . ?
N11 N12 C58 C59 -179.7(4) . . . . ?
Cu4 N12 C58 C59 -4.3(6) . . . . ?
C56 C57 C58 N12 0.6(5) . . . . ?
C53 C57 C58 N12 -176.1(4) . . . . ?
C56 C57 C58 C59 179.7(5) . . . . ?
C53 C57 C58 C59 3.1(8) . . . . ?
N12 C58 C59 C60 85.9(7) . . . . ?
C57 C58 C59 C60 -93.2(7) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C64 -179.9(3) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C68 179.9(3) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C68 C65 C66 C67 -179.9(3) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C61 C62 C67 C66 179.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        77.97
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_Ph-NO2
_database_code_depnum_ccdc_archive 'CCDC 1963730'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.40 H3.85 Cu0.30 N0.70 O0.10 S0.15'
_chemical_formula_weight         79.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0190 0.0100 '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 -1.9690 0.6090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0520 0.0340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3350 0.5510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.3507(3)
_cell_length_b                   14.9589(5)
_cell_length_c                   24.1232(8)
_cell_angle_alpha                84.466(3)
_cell_angle_beta                 80.595(3)
_cell_angle_gamma                77.955(3)
_cell_volume                     3596.3(2)
_cell_formula_units_Z            40
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7325
_cell_measurement_theta_min      4.3950
_cell_measurement_theta_max      77.2900

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1642
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26198
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         77.71
_reflns_number_total             14887
_reflns_number_gt                11053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1409P)²+1.4190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14887
_refine_ls_number_parameters     818
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30264(6) 0.22377(4) 0.24389(3) 0.05762(17) Uani 1 1 d . . .
Cu2 Cu 0.29351(8) 0.03999(4) 0.18656(3) 0.06453(19) Uani 1 1 d . . .
Cu3 Cu 0.22817(8) 0.04254(4) 0.31654(3) 0.06281(18) Uani 1 1 d . . .
Cu4 Cu -0.36789(6) 0.33018(4) 0.22999(3) 0.06002(17) Uani 1 1 d . . .
Cu5 Cu -0.37073(7) 0.15085(4) 0.17040(3) 0.06231(18) Uani 1 1 d . . .
Cu6 Cu -0.44514(7) 0.15512(4) 0.30456(3) 0.06048(18) Uani 1 1 d . . .
S1 S -0.14032(14) 0.33969(13) 0.42721(7) 0.0890(5) Uani 1 1 d . . .
S2 S 0.04834(17) 0.36317(12) 0.04168(5) 0.0845(4) Uani 1 1 d . . .
S3 S -0.10374(13) -0.19999(7) 0.27003(6) 0.0708(3) Uani 1 1 d . . .
N1 N 0.2481(3) 0.2269(2) 0.32140(15) 0.0546(7) Uani 1 1 d . . .
N2 N 0.2100(4) 0.1513(2) 0.35052(16) 0.0620(8) Uani 1 1 d . . .
N3 N -0.4048(4) 0.3336(3) 0.30726(17) 0.0607(8) Uani 1 1 d . . .
N4 N -0.4363(4) 0.2589(3) 0.33984(17) 0.0607(8) Uani 1 1 d . . .
N5 N 0.3293(4) 0.2236(3) 0.16566(16) 0.0604(8) Uani 1 1 d . . .
N6 N 0.3191(5) 0.1455(3) 0.14254(17) 0.0702(10) Uani 1 1 d . . .
N7 N -0.3235(4) 0.3294(3) 0.15267(17) 0.0643(9) Uani 1 1 d . . .
N8 N -0.3270(4) 0.2526(3) 0.12678(17) 0.0640(9) Uani 1 1 d . . .
N9 N 0.2561(4) -0.0658(2) 0.22726(15) 0.0589(8) Uani 1 1 d . . .
N10 N 0.2353(4) -0.0665(2) 0.28429(16) 0.0631(8) Uani 1 1 d . . .
N11 N -0.3950(4) 0.0442(2) 0.21297(17) 0.0607(8) Uani 1 1 d . . .
N12 N -0.4310(4) 0.0464(2) 0.27072(17) 0.0589(8) Uani 1 1 d . . .
N13 N -0.0419(7) 0.3308(8) 0.2326(5) 0.137(3) Uani 1 1 d . . .
N14 N -0.4098(12) 0.6918(8) 0.4159(5) 0.175(5) Uani 1 1 d . . .
C1 C 0.1910(14) 0.0583(9) 0.4809(5) 0.186(6) Uani 1 1 d . . .
H1A H 0.1489 0.0172 0.5074 0.280 Uiso 1 1 calc R . .
H1B H 0.2206 0.1010 0.5009 0.280 Uiso 1 1 calc R . .
H1C H 0.2663 0.0240 0.4581 0.280 Uiso 1 1 calc R . .
C2 C 0.0963(9) 0.1078(5) 0.4453(3) 0.102(2) Uani 1 1 d . . .
H2A H 0.0195 0.1412 0.4686 0.122 Uiso 1 1 calc R . .
H2B H 0.0656 0.0643 0.4257 0.122 Uiso 1 1 calc R . .
C3 C 0.1560(6) 0.1749(3) 0.4021(2) 0.0721(12) Uani 1 1 d . . .
C4 C 0.1605(5) 0.2660(3) 0.4081(2) 0.0627(10) Uani 1 1 d . . .
C5 C 0.2179(4) 0.2956(3) 0.3563(2) 0.0590(9) Uani 1 1 d . . .
C6 C 0.2522(6) 0.3869(4) 0.3372(3) 0.0811(14) Uani 1 1 d . . .
H6A H 0.3056 0.3822 0.3002 0.097 Uiso 1 1 calc R . .
H6B H 0.3074 0.4012 0.3627 0.097 Uiso 1 1 calc R . .
C7 C 0.1396(10) 0.4632(5) 0.3341(6) 0.155(5) Uani 1 1 d . . .
H7A H 0.1721 0.5184 0.3216 0.232 Uiso 1 1 calc R . .
H7B H 0.0869 0.4700 0.3706 0.232 Uiso 1 1 calc R . .
H7C H 0.0856 0.4513 0.3079 0.232 Uiso 1 1 calc R . .
C8 C 0.1124(5) 0.3177(4) 0.4609(2) 0.0748(13) Uani 1 1 d . . .
H8A H 0.1347 0.2766 0.4930 0.090 Uiso 1 1 calc R . .
H8B H 0.1608 0.3672 0.4590 0.090 Uiso 1 1 calc R . .
C9 C -0.0352(5) 0.3575(3) 0.4708(2) 0.0651(10) Uani 1 1 d . . .
C10 C -0.1030(8) 0.4103(7) 0.5107(3) 0.124(3) Uani 1 1 d . . .
H10A H -0.0634 0.4312 0.5376 0.149 Uiso 1 1 calc R . .
C11 C -0.2427(7) 0.4322(7) 0.5086(3) 0.121(3) Uani 1 1 d . . .
H11A H -0.3033 0.4668 0.5350 0.145 Uiso 1 1 calc R . .
C12 C -0.2793(5) 0.3989(3) 0.4655(2) 0.0653(10) Uani 1 1 d . . .
C13 C -0.4155(5) 0.4109(4) 0.4485(2) 0.0753(13) Uani 1 1 d . . .
H13A H -0.4502 0.4758 0.4420 0.090 Uiso 1 1 calc R . .
H13B H -0.4744 0.3879 0.4796 0.090 Uiso 1 1 calc R . .
C14 C -0.4194(5) 0.3634(4) 0.3967(2) 0.0658(10) Uani 1 1 d . . .
C15 C -0.4986(10) 0.5576(5) 0.3086(5) 0.131(3) Uani 1 1 d . . .
H15A H -0.4767 0.6153 0.2936 0.197 Uiso 1 1 calc R . .
H15B H -0.5564 0.5657 0.3439 0.197 Uiso 1 1 calc R . .
H15C H -0.5430 0.5348 0.2826 0.197 Uiso 1 1 calc R . .
C16 C -0.3727(7) 0.4902(4) 0.3175(3) 0.0879(16) Uani 1 1 d . . .
H16A H -0.3143 0.4835 0.2817 0.105 Uiso 1 1 calc R . .
H16B H -0.3271 0.5149 0.3428 0.105 Uiso 1 1 calc R . .
C17 C -0.3956(4) 0.3970(3) 0.3413(2) 0.0622(10) Uani 1 1 d . . .
C18 C -0.4464(5) 0.2767(3) 0.3940(2) 0.0670(11) Uani 1 1 d . . .
C19 C -0.4856(7) 0.2078(5) 0.4400(3) 0.0896(16) Uani 1 1 d . . .
H19A H -0.5223 0.1634 0.4239 0.108 Uiso 1 1 calc R . .
H19B H -0.5554 0.2391 0.4674 0.108 Uiso 1 1 calc R . .
C20 C -0.3736(10) 0.1583(7) 0.4695(4) 0.129(3) Uani 1 1 d . . .
H20A H -0.4056 0.1157 0.4981 0.194 Uiso 1 1 calc R . .
H20B H -0.3382 0.2015 0.4866 0.194 Uiso 1 1 calc R . .
H20C H -0.3048 0.1258 0.4430 0.194 Uiso 1 1 calc R . .
C23 C 0.3161(8) 0.1649(4) 0.0872(2) 0.0846(16) Uani 1 1 d . . .
C24 C 0.3267(6) 0.2561(4) 0.0740(2) 0.0719(12) Uani 1 1 d . . .
C25 C 0.3342(4) 0.2901(3) 0.1245(2) 0.0616(10) Uani 1 1 d . . .
C26 C 0.3521(6) 0.3819(4) 0.1350(3) 0.0871(16) Uani 1 1 d . . .
H26A H 0.4359 0.3922 0.1384 0.105 Uiso 1 1 calc R . .
C27 C 0.2363(9) 0.4558(5) 0.1400(5) 0.127(3) Uani 1 1 d . . .
H27A H 0.2626 0.5110 0.1470 0.190 Uiso 1 1 calc R . .
H27B H 0.1712 0.4404 0.1706 0.190 Uiso 1 1 calc R . .
H27C H 0.1985 0.4648 0.1056 0.190 Uiso 1 1 calc R . .
C28 C 0.3248(6) 0.3057(4) 0.0165(2) 0.0846(16) Uani 1 1 d . . .
H28A H 0.3530 0.3634 0.0172 0.102 Uiso 1 1 calc R . .
H28B H 0.3891 0.2693 -0.0106 0.102 Uiso 1 1 calc R . .
C29 C 0.1898(6) 0.3249(3) -0.0034(2) 0.0749(13) Uani 1 1 d . . .
C30 C 0.1600(8) 0.3136(4) -0.0543(2) 0.0885(17) Uani 1 1 d . . .
H30A H 0.2240 0.2916 -0.0842 0.106 Uiso 1 1 calc R . .
C31 C 0.0229(8) 0.3384(5) -0.0577(2) 0.0904(17) Uani 1 1 d . . .
H31A H -0.0127 0.3356 -0.0903 0.109 Uiso 1 1 calc R . .
C32 C -0.0525(7) 0.3667(4) -0.0088(2) 0.0787(14) Uani 1 1 d . . .
C33 C -0.2006(7) 0.3973(5) 0.0054(2) 0.0886(17) Uani 1 1 d . . .
H33A H -0.2432 0.3816 -0.0242 0.106 Uiso 1 1 calc R . .
H33B H -0.2214 0.4634 0.0067 0.106 Uiso 1 1 calc R . .
C34 C -0.2582(6) 0.3549(4) 0.0611(2) 0.0754(13) Uani 1 1 d . . .
C35 C -0.1435(12) 0.1377(7) 0.0192(5) 0.153(4) Uani 1 1 d . . .
H35A H -0.1451 0.0929 -0.0065 0.229 Uiso 1 1 calc R . .
H35B H -0.1168 0.1072 0.0536 0.229 Uiso 1 1 calc R . .
H35C H -0.0812 0.1756 0.0026 0.229 Uiso 1 1 calc R . .
C36 C -0.2783(10) 0.1952(6) 0.0313(3) 0.110(2) Uani 1 1 d . . .
H36A H -0.3054 0.2243 -0.0038 0.132 Uiso 1 1 calc R . .
H36B H -0.3408 0.1561 0.0472 0.132 Uiso 1 1 calc R . .
C37 C -0.2869(6) 0.2680(4) 0.0711(2) 0.0717(12) Uani 1 1 d . . .
C38 C -0.2814(5) 0.3908(3) 0.1135(2) 0.0711(12) Uani 1 1 d . . .
C39 C -0.2712(7) 0.4833(4) 0.1288(3) 0.0904(17) Uani 1 1 d . . .
H39A H -0.2062 0.5073 0.1009 0.108 Uiso 1 1 calc R . .
H39B H -0.2392 0.4772 0.1649 0.108 Uiso 1 1 calc R . .
C40 C -0.4030(8) 0.5508(5) 0.1325(5) 0.120(3) Uani 1 1 d . . .
H40A H -0.3906 0.6090 0.1419 0.179 Uiso 1 1 calc R . .
H40B H -0.4670 0.5285 0.1610 0.179 Uiso 1 1 calc R . .
H40C H -0.4349 0.5576 0.0968 0.179 Uiso 1 1 calc R . .
C41 C 0.0637(14) -0.1604(14) 0.3901(8) 0.240(8) Uiso 1 1 d D . .
H41A H 0.0542 -0.1771 0.4298 0.360 Uiso 1 1 calc R . .
H41B H 0.0193 -0.1972 0.3720 0.360 Uiso 1 1 calc R . .
H41C H 0.0244 -0.0969 0.3839 0.360 Uiso 1 1 calc R . .
C42 C 0.2028(12) -0.1756(8) 0.3671(4) 0.139(3) Uiso 1 1 d D . .
H42A H 0.2763 -0.1977 0.3856 0.166 Uiso 1 1 calc R . .
C43 C 0.2006(6) -0.1469(3) 0.3051(2) 0.0713(12) Uani 1 1 d D . .
C44 C 0.2005(5) -0.1994(3) 0.2604(2) 0.0589(9) Uani 1 1 d . . .
C45 C 0.2355(5) -0.1448(3) 0.2118(2) 0.0635(10) Uani 1 1 d . . .
C46 C 0.2426(9) -0.1638(5) 0.1512(3) 0.0973(19) Uani 1 1 d . . .
H46A H 0.1739 -0.1976 0.1480 0.117 Uiso 1 1 calc R . .
H46B H 0.2253 -0.1063 0.1289 0.117 Uiso 1 1 calc R . .
C47 C 0.3694(15) -0.2151(13) 0.1297(5) 0.243(10) Uani 1 1 d . . .
H47A H 0.3704 -0.2266 0.0912 0.364 Uiso 1 1 calc R . .
H47B H 0.3863 -0.2724 0.1516 0.364 Uiso 1 1 calc R . .
H47C H 0.4373 -0.1812 0.1320 0.364 Uiso 1 1 calc R . .
C48 C 0.1641(5) -0.2925(3) 0.2634(2) 0.0690(11) Uani 1 1 d . . .
H48A H 0.2279 -0.3301 0.2368 0.083 Uiso 1 1 calc R . .
H48B H 0.1720 -0.3214 0.3008 0.083 Uiso 1 1 calc R . .
C49 C 0.0258(5) -0.2904(3) 0.2512(2) 0.0616(10) Uani 1 1 d . . .
C50 C -0.0221(6) -0.3545(3) 0.2287(2) 0.0739(12) Uani 1 1 d . . .
H50A H 0.0316 -0.4086 0.2157 0.089 Uiso 1 1 calc R . .
C51 C -0.1619(6) -0.3313(3) 0.2268(2) 0.0726(12) Uani 1 1 d . . .
H51A H -0.2081 -0.3688 0.2126 0.087 Uiso 1 1 calc R . .
C52 C -0.2209(5) -0.2500(3) 0.2476(2) 0.0629(10) Uani 1 1 d . . .
C53 C -0.3653(5) -0.2022(3) 0.2538(3) 0.0749(13) Uani 1 1 d . . .
H53A H -0.4069 -0.2215 0.2249 0.090 Uiso 1 1 calc R . .
H53B H -0.4101 -0.2218 0.2901 0.090 Uiso 1 1 calc R . .
C54 C -0.3867(5) -0.0995(3) 0.2494(2) 0.0631(10) Uani 1 1 d . . .
C55 C -0.1765(9) -0.0859(7) 0.1226(3) 0.116(3) Uani 1 1 d . . .
H55A H -0.1573 -0.1018 0.0841 0.174 Uiso 1 1 calc R . .
H55B H -0.1337 -0.1352 0.1459 0.174 Uiso 1 1 calc R . .
H55C H -0.1436 -0.0315 0.1259 0.174 Uiso 1 1 calc R . .
C56 C -0.3235(8) -0.0691(4) 0.1410(3) 0.0914(18) Uani 1 1 d . . .
H56A H -0.3653 -0.0206 0.1163 0.110 Uiso 1 1 calc R . .
H56B H -0.3554 -0.1240 0.1364 0.110 Uiso 1 1 calc R . .
C57 C -0.3684(5) -0.0433(3) 0.2003(2) 0.0626(10) Uani 1 1 d . . .
C58 C -0.4266(4) -0.0402(3) 0.2921(2) 0.0601(9) Uani 1 1 d . . .
C59 C -0.4607(6) -0.0604(4) 0.3547(3) 0.0817(14) Uani 1 1 d . . .
H59A H -0.4929 -0.1175 0.3610 0.098 Uiso 1 1 calc R . .
H59B H -0.5329 -0.0123 0.3695 0.098 Uiso 1 1 calc R . .
C60 C -0.3475(9) -0.0676(7) 0.3868(3) 0.117(3) Uani 1 1 d . . .
H60A H -0.3769 -0.0804 0.4261 0.176 Uiso 1 1 calc R . .
H60B H -0.3163 -0.0108 0.3818 0.176 Uiso 1 1 calc R . .
H60C H -0.2762 -0.1161 0.3733 0.176 Uiso 1 1 calc R . .
C61 C -0.0526(6) 0.2330(6) 0.2409(3) 0.100(2) Uani 1 1 d . . .
C62 C -0.0294(9) 0.1870(11) 0.1936(5) 0.162(6) Uani 1 1 d . . .
H62A H 0.0614 0.1857 0.1749 0.195 Uiso 1 1 calc R . .
H62B H -0.0905 0.2163 0.1678 0.195 Uiso 1 1 calc R . .
C63 C -0.0494(16) 0.0963(14) 0.2107(12) 0.249(16) Uani 1 1 d . . .
H63A H -0.0377 0.0580 0.1814 0.299 Uiso 1 1 calc R . .
C64 C -0.0815(17) 0.0580(11) 0.2608(15) 0.28(2) Uani 1 1 d . . .
H64A H -0.0932 -0.0023 0.2663 0.340 Uiso 1 1 calc R . .
C65 C -0.0962(12) 0.1118(11) 0.3034(10) 0.216(10) Uani 1 1 d . . .
H65A H -0.1154 0.0875 0.3400 0.259 Uiso 1 1 calc R . .
C66 C -0.0835(7) 0.2033(7) 0.2945(4) 0.107(2) Uani 1 1 d . . .
H66A H -0.0959 0.2413 0.3240 0.128 Uiso 1 1 calc R . .
C67 C -0.1552(10) 0.6165(7) 0.3871(4) 0.119(3) Uani 1 1 d . . .
C68 C -0.2963(12) 0.6607(6) 0.4045(3) 0.112(3) Uani 1 1 d . . .
O1 O -0.0065(15) 0.3545(13) 0.1836(6) 0.306(10) Uani 1 1 d . . .
O2 O -0.0676(13) 0.3747(8) 0.2747(7) 0.232(6) Uani 1 1 d . . .
C22 C 0.3316(14) 0.0880(10) 0.0476(6) 0.165(5) Uiso 1 1 d D . .
H22A H 0.4088 0.0527 0.0292 0.199 Uiso 1 1 calc R . .
C21 C 0.1927(15) 0.0852(13) 0.0465(7) 0.226(8) Uiso 1 1 d D . .
H21A H 0.1878 0.0395 0.0220 0.339 Uiso 1 1 calc R . .
H21B H 0.1474 0.1440 0.0330 0.339 Uiso 1 1 calc R . .
H21C H 0.1510 0.0704 0.0839 0.339 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.862(4) . ?
Cu1 N1 1.865(4) . ?
Cu2 N6 1.856(4) . ?
Cu2 N9 1.857(3) . ?
Cu3 N2 1.854(4) . ?
Cu3 N10 1.856(4) . ?
Cu4 N3 1.844(4) . ?
Cu4 N7 1.847(4) . ?
Cu5 N11 1.852(4) . ?
Cu5 N8 1.858(4) . ?
Cu6 N12 1.857(4) . ?
Cu6 N4 1.866(4) . ?
S1 C12 1.703(5) . ?
S1 C9 1.706(5) . ?
S2 C29 1.704(5) . ?
S2 C32 1.719(6) . ?
S3 C52 1.730(4) . ?
S3 C49 1.731(5) . ?
N1 C5 1.344(6) . ?
N1 N2 1.367(5) . ?
N2 C3 1.327(6) . ?
N3 C17 1.341(6) . ?
N3 N4 1.368(6) . ?
N4 C18 1.341(6) . ?
N5 C25 1.339(6) . ?
N5 N6 1.373(6) . ?
N6 C23 1.342(7) . ?
N7 C38 1.340(6) . ?
N7 N8 1.368(6) . ?
N8 C37 1.351(7) . ?
N9 C45 1.340(6) . ?
N9 N10 1.357(5) . ?
N10 C43 1.353(6) . ?
N11 C57 1.336(6) . ?
N11 N12 1.384(6) . ?
N12 C58 1.343(5) . ?
N13 O2 1.224(14) . ?
N13 O1 1.220(14) . ?
N13 C61 1.482(14) . ?
N14 C68 1.168(14) . ?
C1 C2 1.448(13) . ?
C2 C3 1.523(8) . ?
C3 C4 1.395(7) . ?
C4 C5 1.369(7) . ?
C4 C8 1.513(6) . ?
C5 C6 1.494(7) . ?
C6 C7 1.457(9) . ?
C8 C9 1.508(7) . ?
C9 C10 1.319(8) . ?
C10 C11 1.423(10) . ?
C11 C12 1.334(8) . ?
C12 C13 1.502(7) . ?
C13 C14 1.506(7) . ?
C14 C17 1.383(7) . ?
C14 C18 1.392(7) . ?
C15 C16 1.504(11) . ?
C16 C17 1.507(7) . ?
C18 C19 1.505(8) . ?
C19 C20 1.486(10) . ?
C23 C24 1.393(8) . ?
C23 C22 1.534(15) . ?
C24 C25 1.385(8) . ?
C24 C28 1.510(7) . ?
C25 C26 1.474(7) . ?
C26 C27 1.448(10) . ?
C28 C29 1.513(9) . ?
C29 C30 1.348(9) . ?
C30 C31 1.404(10) . ?
C31 C32 1.354(9) . ?
C32 C33 1.498(9) . ?
C33 C34 1.514(7) . ?
C34 C37 1.384(8) . ?
C34 C38 1.386(8) . ?
C35 C36 1.479(13) . ?
C36 C37 1.500(9) . ?
C38 C39 1.495(8) . ?
C39 C40 1.513(10) . ?
C41 C42 1.436(9) . ?
C42 C43 1.517(8) . ?
C43 C44 1.395(7) . ?
C44 C45 1.404(6) . ?
C44 C48 1.509(6) . ?
C45 C46 1.505(8) . ?
C46 C47 1.419(13) . ?
C48 C49 1.502(7) . ?
C49 C50 1.358(7) . ?
C50 C51 1.423(8) . ?
C51 C52 1.346(7) . ?
C52 C53 1.507(7) . ?
C53 C54 1.503(6) . ?
C54 C58 1.380(7) . ?
C54 C57 1.394(7) . ?
C55 C56 1.489(11) . ?
C56 C57 1.491(8) . ?
C58 C59 1.509(8) . ?
C59 C60 1.488(10) . ?
C61 C66 1.335(11) . ?
C61 C62 1.352(12) . ?
C62 C63 1.43(3) . ?
C63 C64 1.31(4) . ?
C64 C65 1.34(3) . ?
C65 C66 1.395(19) . ?
C67 C68 1.482(14) . ?
C22 C21 1.451(9) . ?

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
N5 Cu1 N1 171.18(17) . . ?
N6 Cu2 N9 175.1(2) . . ?
N2 Cu3 N10 176.42(19) . . ?
N3 Cu4 N7 177.13(18) . . ?
N11 Cu5 N8 173.90(18) . . ?
N12 Cu6 N4 172.59(17) . . ?
C12 S1 C9 94.1(2) . . ?
C29 S2 C32 92.7(3) . . ?
C52 S3 C49 93.1(2) . . ?
C5 N1 N2 108.1(4) . . ?
C5 N1 Cu1 132.3(3) . . ?
N2 N1 Cu1 118.8(3) . . ?
C3 N2 N1 107.4(4) . . ?
C3 N2 Cu3 130.7(3) . . ?
N1 N2 Cu3 121.7(3) . . ?
C17 N3 N4 108.4(4) . . ?
C17 N3 Cu4 131.0(3) . . ?
N4 N3 Cu4 120.3(3) . . ?
C18 N4 N3 108.0(4) . . ?
C18 N4 Cu6 133.0(3) . . ?
N3 N4 Cu6 118.8(3) . . ?
C25 N5 N6 108.4(4) . . ?
C25 N5 Cu1 133.0(3) . . ?
N6 N5 Cu1 117.5(3) . . ?
C23 N6 N5 108.0(4) . . ?
C23 N6 Cu2 129.6(4) . . ?
N5 N6 Cu2 122.0(3) . . ?
C38 N7 N8 108.5(4) . . ?
C38 N7 Cu4 132.5(4) . . ?
N8 N7 Cu4 119.0(3) . . ?
C37 N8 N7 107.6(4) . . ?
C37 N8 Cu5 133.0(4) . . ?
N7 N8 Cu5 119.2(3) . . ?
C45 N9 N10 109.0(4) . . ?
C45 N9 Cu2 132.7(3) . . ?
N10 N9 Cu2 118.2(3) . . ?
N9 N10 C43 108.3(4) . . ?
N9 N10 Cu3 117.6(3) . . ?
C43 N10 Cu3 132.9(3) . . ?
C57 N11 N12 107.7(4) . . ?
C57 N11 Cu5 132.1(4) . . ?
N12 N11 Cu5 119.5(3) . . ?
C58 N12 N11 107.8(4) . . ?
C58 N12 Cu6 131.9(3) . . ?
N11 N12 Cu6 119.3(3) . . ?
O2 N13 O1 130.0(17) . . ?
O2 N13 C61 116.9(11) . . ?
O1 N13 C61 113.1(15) . . ?
C1 C2 C3 112.5(8) . . ?
N2 C3 C4 110.3(4) . . ?
N2 C3 C2 121.4(5) . . ?
C4 C3 C2 128.2(5) . . ?
C5 C4 C3 104.2(4) . . ?
C5 C4 C8 129.2(5) . . ?
C3 C4 C8 126.6(5) . . ?
N1 C5 C4 109.9(4) . . ?
N1 C5 C6 120.9(5) . . ?
C4 C5 C6 129.2(5) . . ?
C5 C6 C7 116.0(6) . . ?
C9 C8 C4 115.2(4) . . ?
C10 C9 C8 128.5(5) . . ?
C10 C9 S1 109.6(4) . . ?
C8 C9 S1 121.8(3) . . ?
C9 C10 C11 113.3(6) . . ?
C12 C11 C10 114.3(5) . . ?
C11 C12 C13 129.3(5) . . ?
C11 C12 S1 108.6(4) . . ?
C13 C12 S1 122.1(3) . . ?
C12 C13 C14 114.7(4) . . ?
C17 C14 C18 105.3(4) . . ?
C17 C14 C13 126.9(5) . . ?
C18 C14 C13 127.8(5) . . ?
C17 C16 C15 113.9(5) . . ?
N3 C17 C14 109.2(4) . . ?
N3 C17 C16 120.6(5) . . ?
C14 C17 C16 130.1(5) . . ?
N4 C18 C14 109.1(5) . . ?
N4 C18 C19 120.1(5) . . ?
C14 C18 C19 130.7(5) . . ?
C18 C19 C20 114.0(6) . . ?
N6 C23 C24 109.1(5) . . ?
N6 C23 C22 120.5(7) . . ?
C24 C23 C22 129.0(7) . . ?
C25 C24 C23 105.3(4) . . ?
C25 C24 C28 128.7(5) . . ?
C23 C24 C28 125.9(6) . . ?
N5 C25 C24 109.3(4) . . ?
N5 C25 C26 121.9(5) . . ?
C24 C25 C26 128.8(5) . . ?
C27 C26 C25 118.6(6) . . ?
C29 C28 C24 114.1(5) . . ?
C30 C29 C28 128.8(6) . . ?
C30 C29 S2 110.7(5) . . ?
C28 C29 S2 120.4(4) . . ?
C29 C30 C31 113.3(6) . . ?
C32 C31 C30 113.5(6) . . ?
C31 C32 C33 130.3(6) . . ?
C31 C32 S2 109.8(5) . . ?
C33 C32 S2 119.9(4) . . ?
C32 C33 C34 113.4(5) . . ?
C37 C34 C38 105.3(5) . . ?
C37 C34 C33 126.8(6) . . ?
C38 C34 C33 127.7(5) . . ?
C37 C36 C35 113.9(8) . . ?
N8 C37 C34 109.3(5) . . ?
N8 C37 C36 120.3(5) . . ?
C34 C37 C36 130.4(6) . . ?
N7 C38 C34 109.3(5) . . ?
N7 C38 C39 121.0(5) . . ?
C34 C38 C39 129.7(5) . . ?
C38 C39 C40 112.9(6) . . ?
C41 C42 C43 103.0(11) . . ?
N10 C43 C44 108.9(4) . . ?
N10 C43 C42 119.4(6) . . ?
C44 C43 C42 129.7(6) . . ?
C43 C44 C45 104.8(4) . . ?
C43 C44 C48 127.5(4) . . ?
C45 C44 C48 127.6(4) . . ?
N9 C45 C44 108.9(4) . . ?
N9 C45 C46 122.5(5) . . ?
C44 C45 C46 128.4(5) . . ?
C47 C46 C45 111.5(8) . . ?
C49 C48 C44 114.2(4) . . ?
C50 C49 C48 129.6(4) . . ?
C50 C49 S3 109.4(4) . . ?
C48 C49 S3 120.9(3) . . ?
C49 C50 C51 113.8(4) . . ?
C52 C51 C50 113.7(4) . . ?
C51 C52 C53 129.9(4) . . ?
C51 C52 S3 110.0(4) . . ?
C53 C52 S3 120.1(3) . . ?
C54 C53 C52 114.4(4) . . ?
C58 C54 C57 105.0(4) . . ?
C58 C54 C53 128.3(5) . . ?
C57 C54 C53 126.7(5) . . ?
C57 C56 C55 115.5(6) . . ?
N11 C57 C54 109.7(4) . . ?
N11 C57 C56 121.0(5) . . ?
C54 C57 C56 129.3(4) . . ?
N12 C58 C54 109.8(4) . . ?
N12 C58 C59 120.4(5) . . ?
C54 C58 C59 129.8(4) . . ?
C58 C59 C60 114.4(5) . . ?
C66 C61 C62 129.6(12) . . ?
C66 C61 N13 114.7(9) . . ?
C62 C61 N13 115.7(11) . . ?
C61 C62 C63 106.6(15) . . ?
C64 C63 C62 131(2) . . ?
C65 C64 C63 115.2(18) . . ?
C64 C65 C66 122(2) . . ?
C61 C66 C65 115.8(13) . . ?
N14 C68 C67 175.5(12) . . ?
C21 C22 C23 100.8(12) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        77.71
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_mx
_database_code_depnum_ccdc_archive 'CCDC 1963731'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.04(C60 H78 Cu6 N12 S3), 0.04(C2 H3 N), 0.04(C8 H10)'
_chemical_formula_sum            'C2.86 H3.71 Cu0.24 N0.53 S0.12'
_chemical_formula_weight         64.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2784(3)
_cell_length_b                   14.9840(4)
_cell_length_c                   23.8025(5)
_cell_angle_alpha                83.212(2)
_cell_angle_beta                 80.006(2)
_cell_angle_gamma                77.041(2)
_cell_volume                     3506.26(16)
_cell_formula_units_Z            49
_cell_measurement_reflns_used    14628
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.2750
_cell_measurement_theta_min      3.0440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38520
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.916
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11212
_reflns_number_total             13638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+11.9942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.53 with sigma of 0.005
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C4, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C2)
Uanis(C2) = Uanis(C1)
Uanis(C42) = Uanis(C41)
Uanis(C66) = Uanis(C67)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C16(H16A,H16B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C31(H31), C50(H50), C51(H51), C61(H61),
 C63(H63), C64(H64), C65(H65)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C69(H69A,H69B,H69C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93865(6) 0.34590(4) 0.19204(3) 0.03261(16) Uani 1 1 d . . . . .
Cu2 Cu 0.85786(6) 0.17213(4) 0.27189(3) 0.03109(16) Uani 1 1 d . . . . .
Cu3 Cu 0.86457(7) 0.34954(4) 0.32935(3) 0.03596(17) Uani 1 1 d . . . . .
Cu4 Cu 0.25767(7) 0.45617(4) 0.18422(3) 0.03261(16) Uani 1 1 d . . . . .
Cu5 Cu 0.18751(6) 0.27372(4) 0.26017(3) 0.03030(16) Uani 1 1 d . . . . .
Cu6 Cu 0.19924(7) 0.45702(4) 0.31632(3) 0.03613(17) Uani 1 1 d . . . . .
S1 S 0.63296(12) 0.16093(9) 0.07297(5) 0.0415(3) Uani 1 1 d . . . . .
S2 S 0.43760(16) 0.13150(10) 0.46760(5) 0.0542(4) Uani 1 1 d . . . . .
S3 S 0.60199(11) 0.70128(7) 0.22318(5) 0.0338(2) Uani 1 1 d . . . . .
N1 N 0.9268(4) 0.2423(3) 0.15803(17) 0.0346(8) Uani 1 1 d . . . . .
N2 N 0.8964(4) 0.1678(2) 0.19321(16) 0.0314(8) Uani 1 1 d . . . . .
N3 N 0.8176(4) 0.1717(2) 0.35063(17) 0.0355(8) Uani 1 1 d . . . . .
N4 N 0.8229(4) 0.2480(3) 0.37629(17) 0.0360(8) Uani 1 1 d . . . . .
N5 N 0.8903(4) 0.4558(2) 0.28361(17) 0.0346(8) Uani 1 1 d . . . . .
N6 N 0.9294(4) 0.4540(2) 0.22521(17) 0.0343(8) Uani 1 1 d . . . . .
N7 N 0.2787(4) 0.3470(3) 0.15100(17) 0.0400(9) Uani 1 1 d . . . . .
N8 N 0.2406(3) 0.2710(2) 0.18100(15) 0.0289(7) Uani 1 1 d . . . . .
N9 N 0.1585(4) 0.2745(2) 0.33945(16) 0.0337(8) Uani 1 1 d . . . . .
N10 N 0.1584(5) 0.3541(3) 0.36233(17) 0.0466(11) Uani 1 1 d . . . . .
N11 N 0.2429(4) 0.5617(2) 0.27331(15) 0.0311(8) Uani 1 1 d . . . . .
N12 N 0.2490(4) 0.5661(2) 0.21480(15) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.3027(8) 0.4362(5) 0.0184(3) 0.0915(16) Uani 1 1 d D U . . .
H1A H 0.342175 0.477894 -0.009635 0.137 Uiso 1 1 calc GR . . . .
H1B H 0.222426 0.469324 0.040002 0.137 Uiso 1 1 calc GR . . . .
H1C H 0.279967 0.389882 -0.000580 0.137 Uiso 1 1 calc GR . . . .
C2 C 0.4022(8) 0.3913(5) 0.0581(3) 0.0915(16) Uani 1 1 d D U . . .
H2A H 0.422606 0.436437 0.079357 0.110 Uiso 1 1 calc R . . . .
H2B H 0.485495 0.359181 0.036918 0.110 Uiso 1 1 calc R . . . .
C3 C 0.3312(10) 0.3246(5) 0.0977(3) 0.0915(16) Uani 1 1 d . U . . .
C4 C 0.3278(5) 0.2341(3) 0.0926(2) 0.0360(10) Uani 1 1 d . U . . .
C5 C 0.2704(4) 0.2030(3) 0.14600(19) 0.0285(8) Uani 1 1 d . . . . .
C6 C 0.2355(5) 0.1109(3) 0.1660(2) 0.0407(11) Uani 1 1 d . . . . .
H6A H 0.166371 0.102584 0.145289 0.049 Uiso 1 1 calc R . . . .
H6B H 0.197649 0.110977 0.206296 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3544(6) 0.0300(3) 0.1581(3) 0.0559(15) Uani 1 1 d . . . . .
H7A H 0.394985 0.030559 0.118613 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.323398 -0.026305 0.169397 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.419908 0.034457 0.181329 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.3769(5) 0.1821(3) 0.0394(2) 0.0398(11) Uani 1 1 d . . . . .
H8A H 0.328186 0.133015 0.041898 0.048 Uiso 1 1 calc R . . . .
H8B H 0.354819 0.223600 0.006304 0.048 Uiso 1 1 calc R . . . .
C9 C 0.5251(5) 0.1416(3) 0.02994(19) 0.0357(10) Uani 1 1 d . . . . .
C10 C 0.5969(6) 0.0869(4) -0.0114(2) 0.0551(15) Uani 1 1 d . . . . .
H10 H 0.557457 0.066618 -0.038499 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7386(6) 0.0636(4) -0.0093(2) 0.0518(14) Uani 1 1 d . . . . .
H11 H 0.800623 0.027793 -0.035254 0.062 Uiso 1 1 calc R . . . .
C12 C 0.7735(5) 0.0988(3) 0.03431(19) 0.0341(9) Uani 1 1 d . . . . .
C13 C 0.9129(5) 0.0870(3) 0.0510(2) 0.0399(11) Uani 1 1 d . . . . .
H13A H 0.949421 0.021960 0.058424 0.048 Uiso 1 1 calc R . . . .
H13B H 0.971670 0.110108 0.018834 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9150(5) 0.1352(3) 0.1027(2) 0.0355(10) Uani 1 1 d . . . . .
C15 C 0.8614(7) 0.3358(4) 0.0227(3) 0.0652(17) Uani 1 1 d . . . . .
H15A H 0.890550 0.379681 -0.006830 0.098 Uiso 1 1 calc GR . . . .
H15B H 0.787235 0.366498 0.048676 0.098 Uiso 1 1 calc GR . . . .
H15C H 0.832965 0.289727 0.005735 0.098 Uiso 1 1 calc GR . . . .
C16 C 0.9760(6) 0.2913(4) 0.0546(2) 0.0469(12) Uani 1 1 d . . . . .
H16A H 1.007666 0.338664 0.069613 0.056 Uiso 1 1 calc R . . . .
H16B H 1.050026 0.259866 0.028127 0.056 Uiso 1 1 calc R . . . .
C17 C 0.9385(5) 0.2235(3) 0.1033(2) 0.0379(10) Uani 1 1 d . . . . .
C18 C 0.8904(4) 0.1022(3) 0.1600(2) 0.0322(9) Uani 1 1 d . . . . .
C19 C 0.8708(5) 0.0086(3) 0.1858(2) 0.0429(11) Uani 1 1 d . . . . .
H19A H 0.819218 -0.015029 0.162682 0.051 Uiso 1 1 calc R . . . .
H19B H 0.818878 0.014230 0.223803 0.051 Uiso 1 1 calc R . . . .
C20 C 1.0044(6) -0.0600(3) 0.1900(3) 0.0494(13) Uani 1 1 d . . . . .
H20A H 1.054431 -0.068207 0.152304 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.986292 -0.117914 0.207557 0.074 Uiso 1 1 calc GR . . . .
H20C H 1.056158 -0.036979 0.212702 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.8966(6) -0.0468(4) 0.3634(3) 0.0523(13) Uani 1 1 d . . . . .
H21A H 0.948411 -0.022624 0.329919 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.881561 -0.105346 0.356677 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.945218 -0.054198 0.395239 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.7620(6) 0.0190(3) 0.3768(2) 0.0471(12) Uani 1 1 d . . . . .
H22A H 0.715505 0.028079 0.343730 0.056 Uiso 1 1 calc R . . . .
H22B H 0.707113 -0.008735 0.408364 0.056 Uiso 1 1 calc R . . . .
C23 C 0.7739(5) 0.1105(3) 0.3919(2) 0.0371(10) Uani 1 1 d . . . . .
C24 C 0.7500(6) 0.1465(3) 0.4445(2) 0.0455(12) Uani 1 1 d . . . . .
C25 C 0.7820(6) 0.2335(3) 0.4331(2) 0.0428(11) Uani 1 1 d . . . . .
C26 C 0.7716(7) 0.3062(4) 0.4723(2) 0.0605(16) Uani 1 1 d . . . . .
H26A H 0.836440 0.344038 0.456277 0.073 Uiso 1 1 calc R . . . .
H26B H 0.795276 0.277212 0.508799 0.073 Uiso 1 1 calc R . . . .
C27 C 0.6320(8) 0.3673(4) 0.4822(3) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.610280 0.399665 0.446647 0.114 Uiso 1 1 calc GR . . . .
H27B H 0.630450 0.410780 0.509047 0.114 Uiso 1 1 calc GR . . . .
H27C H 0.566822 0.330298 0.497280 0.114 Uiso 1 1 calc GR . . . .
C28 C 0.6915(7) 0.1053(4) 0.5019(2) 0.0565(15) Uani 1 1 d . . . . .
H28A H 0.713613 0.038887 0.501813 0.068 Uiso 1 1 calc R . . . .
H28B H 0.734262 0.121514 0.531439 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5413(6) 0.1358(3) 0.5170(2) 0.0490(13) Uani 1 1 d . . . . .
C30 C 0.4645(8) 0.1710(4) 0.5650(2) 0.0586(17) Uani 1 1 d . . . . .
H30 H 0.500625 0.178677 0.596876 0.070 Uiso 1 1 calc R . . . .
C31 C 0.3249(7) 0.1948(4) 0.5620(2) 0.0562(16) Uani 1 1 d . . . . .
H31 H 0.260649 0.220314 0.591552 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2931(7) 0.1770(3) 0.5119(2) 0.0517(14) Uani 1 1 d . . . . .
C33 C 0.1565(6) 0.1930(4) 0.4927(2) 0.0549(15) Uani 1 1 d . . . . .
H33A H 0.089766 0.228799 0.519978 0.066 Uiso 1 1 calc R . . . .
H33B H 0.131635 0.134285 0.492783 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2707(6) 0.0451(4) 0.3593(3) 0.0541(14) Uani 1 1 d . . . . .
H34A H 0.322730 0.065908 0.324785 0.081 Uiso 1 1 calc GR . . . .
H34B H 0.251236 -0.013119 0.354656 0.081 Uiso 1 1 calc GR . . . .
H34C H 0.321235 0.038376 0.390480 0.081 Uiso 1 1 calc GR . . . .
C35 C 0.1421(5) 0.1133(3) 0.3719(3) 0.0462(12) Uani 1 1 d . . . . .
H35A H 0.088209 0.088888 0.405312 0.055 Uiso 1 1 calc R . . . .
H35B H 0.092688 0.119076 0.339987 0.055 Uiso 1 1 calc R . . . .
C36 C 0.1542(5) 0.2075(3) 0.3826(2) 0.0356(10) Uani 1 1 d . . . . .
C37 C 0.1534(6) 0.2429(3) 0.4335(2) 0.0471(13) Uani 1 1 d . . . . .
C38 C 0.1524(8) 0.3359(4) 0.4190(2) 0.0624(18) Uani 1 1 d . . . . .
C39 C 0.1260(10) 0.4117(5) 0.4572(3) 0.081(2) Uani 1 1 d . . . . .
H39A H 0.076539 0.467763 0.439490 0.097 Uiso 1 1 calc R . . . .
H39B H 0.072842 0.395918 0.493367 0.097 Uiso 1 1 calc R . . . .
C40 C 0.2511(9) 0.4241(5) 0.4662(3) 0.082(2) Uani 1 1 d . . . . .
H40A H 0.299980 0.444231 0.430619 0.123 Uiso 1 1 calc GR . . . .
H40B H 0.301716 0.367010 0.481201 0.123 Uiso 1 1 calc GR . . . .
H40C H 0.237817 0.469548 0.493083 0.123 Uiso 1 1 calc GR . . . .
C41 C 0.1247(7) 0.6995(6) 0.3747(3) 0.0706(14) Uani 1 1 d . . . . .
H41A H 0.095264 0.758199 0.354852 0.106 Uiso 1 1 calc GR . . . .
H41B H 0.124772 0.707356 0.414185 0.106 Uiso 1 1 calc GR . . . .
H41C H 0.064382 0.660014 0.372376 0.106 Uiso 1 1 calc GR . . . .
C42 C 0.2647(7) 0.6571(6) 0.3479(3) 0.0706(14) Uani 1 1 d . . . . .
H42A H 0.296349 0.599550 0.369495 0.085 Uiso 1 1 calc R . . . .
H42B H 0.325048 0.697827 0.349512 0.085 Uiso 1 1 calc R . . . .
C43 C 0.2688(4) 0.6396(3) 0.28654(18) 0.0294(9) Uani 1 1 d . . . . .
C44 C 0.2924(4) 0.6967(3) 0.23668(18) 0.0280(8) Uani 1 1 d . . . . .
C45 C 0.2778(4) 0.6477(3) 0.19273(19) 0.0305(9) Uani 1 1 d . . . . .
C46 C 0.2860(6) 0.6748(3) 0.1295(2) 0.0425(11) Uani 1 1 d . . . . .
H46A H 0.248631 0.632572 0.112282 0.051 Uiso 1 1 calc R . . . .
H46B H 0.230360 0.735675 0.123872 0.051 Uiso 1 1 calc R . . . .
C47 C 0.4247(7) 0.6754(5) 0.0991(3) 0.0641(16) Uani 1 1 d . . . . .
H47A H 0.421349 0.695444 0.059507 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.479389 0.614505 0.102277 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.463228 0.716537 0.116027 0.096 Uiso 1 1 calc GR . . . .
C48 C 0.3274(5) 0.7903(3) 0.2320(2) 0.0352(10) Uani 1 1 d . . . . .
H48A H 0.318493 0.819146 0.193756 0.042 Uiso 1 1 calc R . . . .
H48B H 0.262381 0.828103 0.258778 0.042 Uiso 1 1 calc R . . . .
C49 C 0.4674(5) 0.7889(3) 0.24359(18) 0.0313(9) Uani 1 1 d . . . . .
C50 C 0.5108(5) 0.8521(3) 0.26862(19) 0.0348(10) Uani 1 1 d . . . . .
H50 H 0.453449 0.904471 0.282954 0.042 Uiso 1 1 calc R . . . .
C51 C 0.6522(5) 0.8302(3) 0.2707(2) 0.0365(10) Uani 1 1 d . . . . .
H51 H 0.696054 0.866749 0.286530 0.044 Uiso 1 1 calc R . . . .
C52 C 0.7167(5) 0.7507(3) 0.24717(19) 0.0318(9) Uani 1 1 d . . . . .
C53 C 0.8645(5) 0.7035(3) 0.2411(2) 0.0363(10) Uani 1 1 d . . . . .
H53A H 0.909898 0.723335 0.204115 0.044 Uiso 1 1 calc R . . . .
H53B H 0.905315 0.722419 0.270333 0.044 Uiso 1 1 calc R . . . .
C54 C 0.6630(6) 0.5887(4) 0.3736(2) 0.0528(14) Uani 1 1 d . . . . .
H54A H 0.624355 0.640677 0.349764 0.079 Uiso 1 1 calc GR . . . .
H54B H 0.639667 0.602307 0.412996 0.079 Uiso 1 1 calc GR . . . .
H54C H 0.628623 0.536286 0.368419 0.079 Uiso 1 1 calc GR . . . .
C55 C 0.8154(6) 0.5682(3) 0.3574(2) 0.0483(13) Uani 1 1 d . . . . .
H55A H 0.848986 0.621469 0.363133 0.058 Uiso 1 1 calc R . . . .
H55B H 0.853557 0.517556 0.383026 0.058 Uiso 1 1 calc R . . . .
C56 C 0.8645(5) 0.5438(3) 0.2963(2) 0.0356(10) Uani 1 1 d . . . . .
C57 C 0.8861(4) 0.5997(3) 0.2466(2) 0.0335(10) Uani 1 1 d . . . . .
C58 C 0.9266(4) 0.5416(3) 0.2028(2) 0.0330(9) Uani 1 1 d . . . . .
C59 C 0.9644(5) 0.5628(3) 0.1398(2) 0.0415(11) Uani 1 1 d . . . . .
H59A H 1.039110 0.514879 0.125593 0.050 Uiso 1 1 calc R . . . .
H59B H 0.995930 0.620078 0.133787 0.050 Uiso 1 1 calc R . . . .
C60 C 0.8516(6) 0.5712(5) 0.1049(3) 0.0616(16) Uani 1 1 d . . . . .
H60A H 0.884207 0.585000 0.065253 0.092 Uiso 1 1 calc GR . . . .
H60B H 0.777772 0.619572 0.117876 0.092 Uiso 1 1 calc GR . . . .
H60C H 0.821337 0.514244 0.109492 0.092 Uiso 1 1 calc GR . . . .
N13 N 0.9236(6) -0.1876(4) 0.0853(2) 0.0610(13) Uani 1 1 d . . . . .
C69 C 0.6671(5) -0.1188(4) 0.1094(2) 0.0448(12) Uani 1 1 d . . . . .
H69A H 0.647902 -0.057687 0.091100 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.643080 -0.116659 0.150100 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.615633 -0.155988 0.096113 0.067 Uiso 1 1 calc GR . . . .
C70 C 0.8108(6) -0.1584(3) 0.0955(2) 0.0425(11) Uani 1 1 d . . . . .
C61 C 0.5632(5) 0.2984(4) 0.2256(3) 0.0499(13) Uani 1 1 d . . . . .
H61 H 0.583157 0.292264 0.186388 0.060 Uiso 1 1 calc R . . . .
C62 C 0.5354(5) 0.2251(5) 0.2636(2) 0.0531(14) Uani 1 1 d . . . . .
C63 C 0.5040(7) 0.2288(5) 0.3208(3) 0.0696(18) Uani 1 1 d . . . . .
H63 H 0.485303 0.178011 0.344668 0.084 Uiso 1 1 calc R . . . .
C64 C 0.5009(8) 0.3060(5) 0.3412(4) 0.084(2) Uani 1 1 d . . . . .
H64 H 0.477409 0.307882 0.380623 0.101 Uiso 1 1 calc R . . . .
C65 C 0.5281(7) 0.3838(5) 0.3113(3) 0.072(2) Uani 1 1 d . . . . .
H65 H 0.526760 0.435666 0.329473 0.087 Uiso 1 1 calc R . . . .
C66 C 0.5606(7) 0.3827(5) 0.2475(6) 0.112(3) Uani 1 1 d . . . . .
C67 C 0.5889(7) 0.4599(5) 0.2127(5) 0.112(3) Uani 1 1 d . . . . .
H67A H 0.667104 0.475857 0.222507 0.168 Uiso 1 1 calc GR . . . .
H67B H 0.513070 0.510422 0.218452 0.168 Uiso 1 1 calc GR . . . .
H67C H 0.605980 0.446595 0.173324 0.168 Uiso 1 1 calc GR . . . .
C68 C 0.5381(7) 0.1351(5) 0.2389(3) 0.0680(17) Uani 1 1 d . . . . .
H68A H 0.452518 0.137489 0.227142 0.102 Uiso 1 1 calc GR . . . .
H68B H 0.555129 0.084966 0.267548 0.102 Uiso 1 1 calc GR . . . .
H68C H 0.608239 0.126235 0.206467 0.102 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.870(4) . ?
Cu1 N6 1.861(4) . ?
Cu2 N2 1.852(4) . ?
Cu2 N3 1.847(4) . ?
Cu3 N4 1.864(4) . ?
Cu3 N5 1.863(4) . ?
Cu4 N7 1.854(4) . ?
Cu4 N12 1.857(4) . ?
Cu5 N8 1.871(4) . ?
Cu5 N9 1.860(4) . ?
Cu6 N10 1.866(4) . ?
Cu6 N11 1.867(4) . ?
S1 C9 1.723(5) . ?
S1 C12 1.714(5) . ?
S2 C29 1.735(6) . ?
S2 C32 1.718(6) . ?
S3 C49 1.725(4) . ?
S3 C52 1.729(5) . ?
N1 N2 1.375(5) . ?
N1 C17 1.344(6) . ?
N2 C18 1.350(5) . ?
N3 N4 1.374(5) . ?
N3 C23 1.352(6) . ?
N4 C25 1.351(6) . ?
N5 N6 1.380(6) . ?
N5 C56 1.346(5) . ?
N6 C58 1.352(6) . ?
N7 N8 1.368(5) . ?
N7 C3 1.340(8) . ?
N8 C5 1.340(5) . ?
N9 N10 1.369(5) . ?
N9 C36 1.350(6) . ?
N10 C38 1.338(7) . ?
N11 N12 1.377(5) . ?
N11 C43 1.338(5) . ?
N12 C45 1.347(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.511(11) . ?
C3 C4 1.385(9) . ?
C4 C5 1.380(6) . ?
C4 C8 1.516(6) . ?
C5 C6 1.506(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.520(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.496(7) . ?
C9 C10 1.361(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.428(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.351(7) . ?
C12 C13 1.520(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(6) . ?
C14 C17 1.399(6) . ?
C14 C18 1.396(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.500(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.506(7) . ?
C18 C19 1.505(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.530(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.516(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.494(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.399(7) . ?
C24 C28 1.514(7) . ?
C25 C26 1.491(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.516(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(9) . ?
C29 C30 1.360(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.411(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(8) . ?
C32 C33 1.510(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C37 1.518(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.487(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.500(7) . ?
C36 C37 1.378(7) . ?
C37 C38 1.393(7) . ?
C38 C39 1.488(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.395(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.500(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.506(7) . ?
C43 C44 1.398(6) . ?
C44 C45 1.394(6) . ?
C44 C48 1.511(6) . ?
C45 C46 1.505(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.483(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.508(6) . ?
C49 C50 1.366(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.425(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.359(6) . ?
C52 C53 1.514(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.514(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.516(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.513(7) . ?
C56 C57 1.383(7) . ?
C57 C58 1.385(6) . ?
C58 C59 1.497(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.515(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N13 C70 1.137(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C70 1.459(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.386(8) . ?
C61 C66 1.416(11) . ?
C62 C63 1.348(9) . ?
C62 C68 1.527(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.298(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.351(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.499(14) . ?
C66 C67 1.396(12) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N1 173.38(16) . . ?
N3 Cu2 N2 177.57(16) . . ?
N5 Cu3 N4 175.02(18) . . ?
N7 Cu4 N12 175.87(18) . . ?
N9 Cu5 N8 172.55(16) . . ?
N10 Cu6 N11 177.22(18) . . ?
C12 S1 C9 93.6(2) . . ?
C32 S2 C29 93.2(3) . . ?
C49 S3 C52 93.3(2) . . ?
N2 N1 Cu1 118.1(3) . . ?
C17 N1 Cu1 133.2(3) . . ?
C17 N1 N2 108.7(4) . . ?
N1 N2 Cu2 121.1(3) . . ?
C18 N2 Cu2 130.5(3) . . ?
C18 N2 N1 108.2(4) . . ?
N4 N3 Cu2 119.1(3) . . ?
C23 N3 Cu2 132.9(3) . . ?
C23 N3 N4 107.9(4) . . ?
N3 N4 Cu3 118.0(3) . . ?
C25 N4 Cu3 133.4(3) . . ?
C25 N4 N3 108.2(4) . . ?
N6 N5 Cu3 120.9(3) . . ?
C56 N5 Cu3 130.7(3) . . ?
C56 N5 N6 108.0(4) . . ?
N5 N6 Cu1 118.4(3) . . ?
C58 N6 Cu1 132.3(3) . . ?
C58 N6 N5 107.7(4) . . ?
N8 N7 Cu4 122.2(3) . . ?
C3 N7 Cu4 130.3(4) . . ?
C3 N7 N8 107.4(4) . . ?
N7 N8 Cu5 118.0(3) . . ?
C5 N8 Cu5 132.8(3) . . ?
C5 N8 N7 108.3(4) . . ?
N10 N9 Cu5 118.1(3) . . ?
C36 N9 Cu5 133.1(3) . . ?
C36 N9 N10 108.1(4) . . ?
N9 N10 Cu6 121.6(3) . . ?
C38 N10 Cu6 129.3(4) . . ?
C38 N10 N9 107.8(4) . . ?
N12 N11 Cu6 117.8(3) . . ?
C43 N11 Cu6 134.0(3) . . ?
C43 N11 N12 108.2(3) . . ?
N11 N12 Cu4 116.1(3) . . ?
C45 N12 Cu4 134.0(3) . . ?
C45 N12 N11 107.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C1 C2 C3 104.2(7) . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
N7 C3 C2 118.3(6) . . ?
N7 C3 C4 109.9(6) . . ?
C4 C3 C2 130.8(6) . . ?
C3 C4 C8 126.8(5) . . ?
C5 C4 C3 104.8(5) . . ?
C5 C4 C8 128.5(4) . . ?
N8 C5 C4 109.5(4) . . ?
N8 C5 C6 121.0(4) . . ?
C4 C5 C6 129.4(4) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.3(4) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.6 . . ?
C4 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C4 114.7(4) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 S1 122.3(3) . . ?
C10 C9 S1 109.3(4) . . ?
C10 C9 C8 128.4(4) . . ?
C9 C10 H10 123.2 . . ?
C9 C10 C11 113.6(5) . . ?
C11 C10 H10 123.2 . . ?
C10 C11 H11 123.4 . . ?
C12 C11 C10 113.2(5) . . ?
C12 C11 H11 123.4 . . ?
C11 C12 S1 110.2(4) . . ?
C11 C12 C13 128.3(4) . . ?
C13 C12 S1 121.4(3) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.2(4) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C17 C14 C13 127.2(5) . . ?
C18 C14 C13 127.2(4) . . ?
C18 C14 C17 105.7(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.4(5) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
N1 C17 C14 108.7(4) . . ?
N1 C17 C16 121.1(4) . . ?
C14 C17 C16 130.2(4) . . ?
N2 C18 C14 108.7(4) . . ?
N2 C18 C19 121.1(4) . . ?
C14 C18 C19 130.0(4) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.8(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.8(5) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
N3 C23 C22 119.9(4) . . ?
N3 C23 C24 109.7(4) . . ?
C24 C23 C22 130.4(4) . . ?
C23 C24 C25 105.3(4) . . ?
C23 C24 C28 128.1(5) . . ?
C25 C24 C28 126.5(5) . . ?
N4 C25 C24 109.0(4) . . ?
N4 C25 C26 120.7(5) . . ?
C24 C25 C26 130.2(5) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.3(6) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.7 . . ?
C24 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C24 114.3(4) . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 S2 119.7(4) . . ?
C30 C29 S2 109.3(5) . . ?
C30 C29 C28 130.9(6) . . ?
C29 C30 H30 123.0 . . ?
C29 C30 C31 113.9(6) . . ?
C31 C30 H30 123.0 . . ?
C30 C31 H31 123.2 . . ?
C32 C31 C30 113.7(5) . . ?
C32 C31 H31 123.2 . . ?
C31 C32 S2 109.9(5) . . ?
C31 C32 C33 129.3(5) . . ?
C33 C32 S2 120.8(4) . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C32 C33 C37 113.0(5) . . ?
H33A C33 H33B 107.8 . . ?
C37 C33 H33A 109.0 . . ?
C37 C33 H33B 109.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C34 C35 C36 116.4(4) . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
N9 C36 C35 121.0(4) . . ?
N9 C36 C37 109.4(4) . . ?
C37 C36 C35 129.4(4) . . ?
C36 C37 C33 128.6(5) . . ?
C36 C37 C38 104.9(4) . . ?
C38 C37 C33 126.5(5) . . ?
N10 C38 C37 109.7(5) . . ?
N10 C38 C39 120.6(5) . . ?
C37 C38 C39 128.9(5) . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 C38 107.2(8) . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 C43 111.5(5) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N11 C43 C42 121.0(5) . . ?
N11 C43 C44 109.7(4) . . ?
C44 C43 C42 129.3(5) . . ?
C43 C44 C48 127.3(4) . . ?
C45 C44 C43 104.6(4) . . ?
C45 C44 C48 128.1(4) . . ?
N12 C45 C44 109.6(4) . . ?
N12 C45 C46 120.7(4) . . ?
C44 C45 C46 129.7(4) . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.4(5) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 108.6 . . ?
C44 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C44 114.4(3) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 S3 121.5(3) . . ?
C50 C49 S3 109.8(3) . . ?
C50 C49 C48 128.8(4) . . ?
C49 C50 H50 123.2 . . ?
C49 C50 C51 113.5(4) . . ?
C51 C50 H50 123.2 . . ?
C50 C51 H51 123.3 . . ?
C52 C51 C50 113.5(4) . . ?
C52 C51 H51 123.3 . . ?
C51 C52 S3 109.9(4) . . ?
C51 C52 C53 130.0(4) . . ?
C53 C52 S3 120.1(3) . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C57 C53 C52 113.1(4) . . ?
C57 C53 H53A 109.0 . . ?
C57 C53 H53B 109.0 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 C54 114.2(4) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
N5 C56 C55 120.4(4) . . ?
N5 C56 C57 109.3(4) . . ?
C57 C56 C55 130.3(4) . . ?
C56 C57 C53 126.7(4) . . ?
C56 C57 C58 105.9(4) . . ?
C58 C57 C53 127.3(4) . . ?
N6 C58 C57 109.1(4) . . ?
N6 C58 C59 120.8(4) . . ?
C57 C58 C59 130.1(4) . . ?
C58 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C58 C59 C60 114.9(4) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
N13 C70 C69 178.3(6) . . ?
C62 C61 H61 120.6 . . ?
C62 C61 C66 118.7(7) . . ?
C66 C61 H61 120.6 . . ?
C61 C62 C68 117.8(5) . . ?
C63 C62 C61 124.2(7) . . ?
C63 C62 C68 118.0(6) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 C62 117.4(8) . . ?
C64 C63 H63 121.3 . . ?
C63 C64 H64 116.5 . . ?
C63 C64 C65 127.0(9) . . ?
C65 C64 H64 116.5 . . ?
C64 C65 H65 121.5 . . ?
C64 C65 C66 117.0(7) . . ?
C66 C65 H65 121.5 . . ?
C61 C66 C65 115.6(8) . . ?
C67 C66 C61 123.0(12) . . ?
C67 C66 C65 121.4(9) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

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

data_cu
_database_code_depnum_ccdc_archive 'CCDC 1963727'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H78 Cu6 N12 S3, C7 H8'
_chemical_formula_sum            'C67 H86 Cu6 N12 S3'
_chemical_formula_weight         1536.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.6504(6)
_cell_length_b                   24.2067(7)
_cell_length_c                   15.6844(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.567(4)
_cell_angle_gamma                90
_cell_volume                     6985.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.8730
_cell_measurement_theta_min      3.4810
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.529
_exptl_transmission_factor_min   0.367
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37812
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        60.997
_diffrn_reflns_theta_max         60.997
_diffrn_reflns_theta_min         3.520
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8718
_reflns_number_total             10568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10568
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1471
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1489P)²+49.2581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3614
_refine_ls_wR_factor_ref         0.3741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C50 = C26-C44
 1.37 with sigma of 0.005
 C50-C26
 1.42 with sigma of 0.02
 C42-S3 = S3-C44
 1.72 with sigma of 0.005
 C12-S1 = S1-C11
 1.72 with sigma of 0.005
 C51-S2 = S2-C14
 1.72 with sigma of 0.005
 C14-C30 = C30-C2
 1.53 with sigma of 0.005
 C51-C46 = C46-C23
 1.53 with sigma of 0.005
 C18-C13 = C13-C42
 1.53 with sigma of 0.005
 C44-C58 = C58-C5
 1.53 with sigma of 0.005
 C51-C16 = C33-C14 = C11-C24 = C34-C12 = C42-C50 = C44-C26
 1.37 with sigma of 0.005
 C22-C52 = C52-C67
 1.53 with sigma of 0.005
 C47-C32 = C32-C55
 1.53 with sigma of 0.005
 C20-C38 = C38-C40
 1.53 with sigma of 0.005
 C15-C27 = C27-C53
 1.53 with sigma of 0.005
 C3-C54 = C54-C66
 1.53 with sigma of 0.005
 C16-C33
 1.42 with sigma of 0.005
 C4-C43 = C43-C41
 1.53 with sigma of 0.0005
 C5-C58 = C58-C44
 1.53 with sigma of 0.001
 C59-C65
 1.53 with sigma of 0.005
 C42-C13 = C13-C18
 1.53 with sigma of 0.005
 C19-C39 = C39-C57
 1.53 with sigma of 0.005
 C24-S1 \\sim S1-C34
 with sigma of 0.02
 C33-S2 \\sim S2-C16
 with sigma of 0.02
 C26-S3 \\sim S3-C50
 with sigma of 0.02
 C64-C65 \\sim C65-C60
 with sigma of 0.005
3. Restrained planarity
 C59, C61, C62, C60, C63, C64, C65
 with sigma of 0.005
4. Rigid bond restraints
 C4, C43, C41
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C5, C58, C44
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C44, S3, C42, C50, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C64, C59, C60, C65, C61, C63, C62
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C2, C30, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 S2, C14, C33, C16, C51
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C20, C38, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C4 \\sim C43 \\sim C41: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C5 \\sim C58 \\sim C44: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C44 \\sim S3 \\sim C42 \\sim C50 \\sim C26: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C59 \\sim C60 \\sim C64 \\sim C65 \\sim C61 \\sim C63 \\sim C62: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C2 \\sim C30 \\sim C14: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C14 \\sim C33 \\sim S2 \\sim C51 \\sim C16: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C20 \\sim C38 \\sim C40: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C5) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C44) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C64) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C14) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C14) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms
of 0.1
Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C19) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C20) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C27) = Uanis(C53)
6.a Riding coordinates:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,H65C)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C38(H38A,H38B),
  C39(H39A,H39B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,
 H49B), C52(H52A,H52B), C54(H54A,H54B), C58(H58A,H58B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C24(H24), C26(H26), C33(H33), C34(H34), C50(H50), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64)
6.d Fitted pentagon refined as free rotating group:
 N7(N8,C1,C2,C3), N9(N10,C4,C5,C6), C20(C21,C19,N11,N12)
6.e Fitted hexagon refined as free rotating group:
 C59(C60,C61,C62,C63,C64)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11292(11) 0.49040(7) -0.00688(11) 0.0864(6) Uani 1 1 d . . . . .
Cu2 Cu 0.03538(9) 0.48740(7) 0.14194(12) 0.0829(5) Uani 1 1 d . . . . .
Cu3 Cu 0.10119(10) 0.59907(8) 0.09791(13) 0.0909(6) Uani 1 1 d . . . . .
Cu4 Cu 0.43631(15) 0.55826(10) 0.4412(2) 0.1411(12) Uani 1 1 d . . . . .
Cu5 Cu 0.37530(17) 0.44419(8) 0.48251(16) 0.1516(13) Uani 1 1 d . . . . .
Cu6 Cu 0.44903(12) 0.44787(10) 0.3362(3) 0.1627(14) Uani 1 1 d . . . . .
S1 S 0.2078(3) 0.28838(14) 0.1961(4) 0.170(3) Uani 1 1 d D . . . .
S2 S 0.1730(4) 0.6159(2) 0.4903(4) 0.174(2) Uani 1 1 d D U . . .
S3 S 0.3856(4) 0.6177(4) 0.0640(5) 0.232(4) Uani 1 1 d D U . . .
N1 N 0.0485(4) 0.4223(4) 0.0865(6) 0.069(2) Uani 1 1 d . . . . .
N2 N 0.0826(5) 0.4236(4) 0.0250(6) 0.080(2) Uani 1 1 d . . . . .
N3 N 0.1535(7) 0.5548(5) -0.0302(7) 0.099(3) Uani 1 1 d . . . . .
N4 N 0.0338(6) 0.5503(5) 0.2091(8) 0.097(3) Uani 1 1 d . . . . .
N5 N 0.1486(6) 0.6018(4) 0.0152(6) 0.093(3) Uani 1 1 d . . . . .
N6 N 0.0638(6) 0.5983(5) 0.1885(9) 0.099(3) Uani 1 1 d . . . . .
N7 N 0.3631(7) 0.5071(3) 0.5391(7) 0.159(7) Uani 1 1 d . . . . .
N8 N 0.3915(6) 0.5581(4) 0.5216(6) 0.134(5) Uani 1 1 d G . . . .
C1 C 0.3646(8) 0.6008(3) 0.5632(8) 0.144(8) Uani 1 1 d G . . . .
C2 C 0.3196(8) 0.5762(6) 0.6064(9) 0.175(6) Uani 1 1 d DG U . . .
C3 C 0.3186(8) 0.5183(5) 0.5915(9) 0.204(14) Uani 1 1 d DG . . . .
N9 N 0.4741(5) 0.5601(4) 0.3572(6) 0.196(11) Uani 1 1 d . . . . .
N10 N 0.4796(6) 0.5110(3) 0.3105(9) 0.161(7) Uani 1 1 d G . . . .
C4 C 0.5018(7) 0.5260(5) 0.2367(10) 0.209(9) Uani 1 1 d DG U . . .
C5 C 0.5101(7) 0.5843(6) 0.2378(9) 0.182(7) Uani 1 1 d DG U . . .
C6 C 0.4929(6) 0.6054(3) 0.3123(9) 0.162(9) Uani 1 1 d G . . . .
C7 C 0.0677(6) 0.3357(5) 0.0569(9) 0.084(3) Uani 1 1 d . . . . .
C8 C 0.0405(7) 0.3694(5) 0.1068(7) 0.078(3) Uani 1 1 d . . . . .
C9 C 0.0710(7) 0.2738(5) 0.0577(9) 0.103(4) Uani 1 1 d . . . . .
H9A H 0.029836 0.259608 0.071442 0.124 Uiso 1 1 calc R . . . .
H9B H 0.066051 0.261146 -0.002853 0.124 Uiso 1 1 calc R . . . .
C10 C 0.0925(7) 0.3717(5) 0.0069(9) 0.090(3) Uani 1 1 d . . . . .
C11 C 0.2644(6) 0.2353(3) 0.2500(9) 0.108(5) Uani 1 1 d D . . . .
C12 C 0.1385(5) 0.2497(4) 0.1237(8) 0.094(4) Uani 1 1 d D . . . .
C13 C 0.2714(7) 0.6532(8) -0.1009(11) 0.191(11) Uani 1 1 d D U . . .
H13A H 0.265346 0.640816 -0.161925 0.230 Uiso 1 1 calc R . . . .
H13B H 0.255533 0.691390 -0.104543 0.230 Uiso 1 1 calc R . . . .
C14 C 0.2076(8) 0.6150(7) 0.6073(5) 0.161(4) Uani 1 1 d D U . . .
C15 C 0.1871(11) 0.6427(6) -0.0061(10) 0.137(7) Uani 1 1 d D . . . .
C16 C 0.0869(10) 0.6350(9) 0.5751(11) 0.183(6) Uani 1 1 d D U . . .
H16 H 0.044362 0.638173 0.588141 0.220 Uiso 1 1 calc R . . . .
C17 C 0.1997(11) 0.5646(7) -0.0775(9) 0.132(7) Uani 1 1 d . . . . .
C18 C 0.2250(11) 0.6176(8) -0.0620(11) 0.141(7) Uani 1 1 d D U . . .
C20 C 0.3441(7) 0.3282(4) 0.4191(9) 0.160(7) Uani 1 1 d D U . . .
C21 C 0.3577(7) 0.2969(3) 0.3503(10) 0.149(8) Uani 1 1 d G U . . .
C19 C 0.3987(7) 0.3302(5) 0.3114(9) 0.154(8) Uani 1 1 d DG U . . .
N11 N 0.4104(5) 0.3822(4) 0.3563(9) 0.151(7) Uani 1 1 d G U . . .
N12 N 0.3766(6) 0.3810(4) 0.4228(7) 0.142(6) Uani 1 1 d G U . . .
C22 C 0.0646(10) 0.6377(7) 0.2533(17) 0.142(8) Uani 1 1 d D . . . .
C23 C 0.0395(10) 0.6117(8) 0.3186(12) 0.132(6) Uani 1 1 d D . . . .
C24 C 0.2271(11) 0.1890(5) 0.2095(17) 0.190(11) Uani 1 1 d D . . . .
H24 H 0.245895 0.153768 0.226660 0.228 Uiso 1 1 calc R . . . .
C25 C 0.4956(11) 0.6628(7) 0.3414(19) 0.179(10) Uani 1 1 d . . . . .
H25A H 0.539991 0.679257 0.339198 0.215 Uiso 1 1 calc R . . . .
H25B H 0.498408 0.663381 0.404361 0.215 Uiso 1 1 calc R . . . .
C26 C 0.4751(10) 0.6631(10) 0.0092(14) 0.206(7) Uani 1 1 d D U . . .
H26 H 0.517264 0.678948 0.006097 0.247 Uiso 1 1 calc R . . . .
C27 C 0.1767(13) 0.7023(7) 0.0201(14) 0.220(10) Uani 1 1 d D . . . .
H27A H 0.177778 0.727654 -0.027330 0.264 Uiso 1 1 calc R . . . .
H27B H 0.130525 0.706247 0.028912 0.264 Uiso 1 1 calc R . . . .
C28 C 0.1255(15) 0.3600(9) -0.0644(17) 0.177(10) Uani 1 1 d . . . . .
H28A H 0.102027 0.327140 -0.096812 0.212 Uiso 1 1 calc R . . . .
H28B H 0.111830 0.390274 -0.107696 0.212 Uiso 1 1 calc R . . . .
C29 C 0.4343(13) 0.6971(9) 0.2879(17) 0.185(10) Uani 1 1 d . . . . .
H29A H 0.432767 0.698920 0.226072 0.277 Uiso 1 1 calc GR . . . .
H29B H 0.439902 0.733586 0.313223 0.277 Uiso 1 1 calc GR . . . .
H29C H 0.389871 0.681180 0.289099 0.277 Uiso 1 1 calc GR . . . .
C30 C 0.2872(8) 0.6082(8) 0.6668(10) 0.189(6) Uani 1 1 d D U . . .
H30A H 0.292081 0.587618 0.721713 0.227 Uiso 1 1 calc R . . . .
H30B H 0.310722 0.643807 0.683628 0.227 Uiso 1 1 calc R . . . .
C31 C 0.3839(15) 0.6567(7) 0.5550(13) 0.174(10) Uani 1 1 d . . . . .
H31A H 0.384163 0.676450 0.608980 0.208 Uiso 1 1 calc R . . . .
H31B H 0.433302 0.657170 0.555043 0.208 Uiso 1 1 calc R . . . .
C32 C -0.0166(13) 0.5139(8) 0.3249(17) 0.177(10) Uani 1 1 d D . . . .
H32A H -0.037862 0.486405 0.277981 0.213 Uiso 1 1 calc R . . . .
H32B H -0.055571 0.529243 0.342000 0.213 Uiso 1 1 calc R . . . .
C33 C 0.1569(10) 0.6313(9) 0.6433(10) 0.187(6) Uani 1 1 d D U . . .
H33 H 0.166900 0.638897 0.704594 0.225 Uiso 1 1 calc R . . . .
C34 C 0.1624(11) 0.1966(4) 0.1442(17) 0.199(12) Uani 1 1 d D . . . .
H34 H 0.134477 0.166829 0.113679 0.239 Uiso 1 1 calc R . . . .
C35 C 0.2102(17) 0.5218(11) -0.1352(15) 0.178(11) Uani 1 1 d . . . . .
H35A H 0.207313 0.537483 -0.193287 0.214 Uiso 1 1 calc R . . . .
H35B H 0.172060 0.494359 -0.146461 0.214 Uiso 1 1 calc R . . . .
C36 C 0.0503(13) 0.3496(11) 0.2687(13) 0.183(10) Uani 1 1 d . . . . .
H36A H 0.086355 0.321696 0.274677 0.275 Uiso 1 1 calc GR . . . .
H36B H 0.021505 0.339747 0.304679 0.275 Uiso 1 1 calc GR . . . .
H36C H 0.073835 0.384406 0.289348 0.275 Uiso 1 1 calc GR . . . .
C37 C 0.3394(14) 0.6866(10) 0.478(2) 0.226(14) Uani 1 1 d . . . . .
H37A H 0.291141 0.689470 0.478956 0.339 Uiso 1 1 calc GR . . . .
H37B H 0.337930 0.667521 0.423192 0.339 Uiso 1 1 calc GR . . . .
H37C H 0.359205 0.722890 0.477999 0.339 Uiso 1 1 calc GR . . . .
C38 C 0.3095(11) 0.3118(9) 0.4888(13) 0.198(8) Uani 1 1 d D U . . .
H38A H 0.322854 0.274134 0.509027 0.237 Uiso 1 1 calc R . . . .
H38B H 0.326604 0.335949 0.541349 0.237 Uiso 1 1 calc R . . . .
C39 C 0.4404(14) 0.3189(11) 0.2473(17) 0.234(14) Uani 1 1 d D U . . .
H39A H 0.482276 0.343020 0.261712 0.281 Uiso 1 1 calc R . . . .
H39B H 0.457135 0.280879 0.253583 0.281 Uiso 1 1 calc R . . . .
C40 C 0.2271(11) 0.3165(13) 0.444(2) 0.242(11) Uani 1 1 d D U . . .
H40A H 0.215543 0.338416 0.389493 0.364 Uiso 1 1 calc GR . . . .
H40B H 0.207411 0.333702 0.485142 0.364 Uiso 1 1 calc GR . . . .
H40C H 0.206487 0.280280 0.428247 0.364 Uiso 1 1 calc GR . . . .
C41 C 0.4647(11) 0.4675(14) 0.0951(12) 0.290(15) Uani 1 1 d D U . . .
H41A H 0.483775 0.467284 0.046543 0.435 Uiso 1 1 calc GR . . . .
H41B H 0.427275 0.495011 0.083047 0.435 Uiso 1 1 calc GR . . . .
H41C H 0.444671 0.431859 0.099310 0.435 Uiso 1 1 calc GR . . . .
C42 C 0.3514(7) 0.6493(7) -0.0404(8) 0.172(5) Uani 1 1 d D U . . .
C43 C 0.5257(8) 0.4808(6) 0.1849(10) 0.233(10) Uani 1 1 d D U . . .
H43A H 0.538568 0.447757 0.222124 0.280 Uiso 1 1 calc R . . . .
H43B H 0.568374 0.493062 0.172686 0.280 Uiso 1 1 calc R . . . .
C44 C 0.4750(5) 0.6349(8) 0.0848(11) 0.177(5) Uani 1 1 d D U . . .
C45 C 0.3347(10) 0.2395(6) 0.3213(17) 0.189(12) Uani 1 1 d . . . . .
H45A H 0.370757 0.222555 0.300454 0.226 Uiso 1 1 calc R . . . .
H45B H 0.333654 0.218798 0.373776 0.226 Uiso 1 1 calc R . . . .
C46 C 0.0255(9) 0.6401(9) 0.3978(9) 0.189(11) Uani 1 1 d D . . . .
H46A H 0.017264 0.679198 0.384271 0.226 Uiso 1 1 calc R . . . .
H46B H -0.018429 0.624951 0.403482 0.226 Uiso 1 1 calc R . . . .
C47 C 0.0160(10) 0.5599(7) 0.2849(14) 0.140(7) Uani 1 1 d D . . . .
C48 C 0.1953(15) 0.3529(16) -0.042(2) 0.27(2) Uani 1 1 d . . . . .
H48A H 0.205001 0.335501 -0.091786 0.405 Uiso 1 1 calc GR . . . .
H48B H 0.212887 0.329909 0.010832 0.405 Uiso 1 1 calc GR . . . .
H48C H 0.219301 0.388085 -0.029612 0.405 Uiso 1 1 calc GR . . . .
C49 C 0.0030(11) 0.3544(7) 0.1723(14) 0.144(7) Uani 1 1 d . . . . .
H49A H -0.033788 0.382065 0.167770 0.173 Uiso 1 1 calc R . . . .
H49B H -0.021727 0.319419 0.153302 0.173 Uiso 1 1 calc R . . . .
C50 C 0.4091(10) 0.6670(9) -0.0629(13) 0.195(6) Uani 1 1 d D U . . .
H50 H 0.404688 0.680202 -0.120283 0.233 Uiso 1 1 calc R . . . .
C51 C 0.0879(6) 0.6335(8) 0.4884(10) 0.169(5) Uani 1 1 d D U . . .
C52 C 0.1122(12) 0.6897(8) 0.2750(15) 0.233(16) Uani 1 1 d D . . . .
H52A H 0.122522 0.703049 0.336583 0.280 Uiso 1 1 calc R . . . .
H52B H 0.156923 0.685345 0.262592 0.280 Uiso 1 1 calc R . . . .
C53 C 0.2396(14) 0.7141(10) 0.1086(15) 0.220(10) Uani 1 1 d D . . . .
H53A H 0.269126 0.681599 0.127270 0.329 Uiso 1 1 calc GR . . . .
H53B H 0.220663 0.724293 0.155099 0.329 Uiso 1 1 calc GR . . . .
H53C H 0.268525 0.743791 0.099141 0.329 Uiso 1 1 calc GR . . . .
C54 C 0.2970(18) 0.4677(9) 0.6345(18) 0.27(2) Uani 1 1 d D . . . .
H54A H 0.320116 0.434420 0.623563 0.327 Uiso 1 1 calc R . . . .
H54B H 0.309032 0.472527 0.699599 0.327 Uiso 1 1 calc R . . . .
C55 C 0.0375(17) 0.4851(12) 0.4079(18) 0.29(2) Uani 1 1 d D . . . .
H55A H 0.054254 0.451640 0.389017 0.433 Uiso 1 1 calc GR . . . .
H55B H 0.014085 0.476544 0.450664 0.433 Uiso 1 1 calc GR . . . .
H55C H 0.078053 0.509138 0.436046 0.433 Uiso 1 1 calc GR . . . .
C56 C 0.2820(18) 0.4950(16) -0.092(2) 0.26(2) Uani 1 1 d . . . . .
H56A H 0.288679 0.465807 -0.129541 0.384 Uiso 1 1 d R . . . .
H56B H 0.286739 0.480467 -0.033061 0.384 Uiso 1 1 d R . . . .
H56C H 0.318219 0.523017 -0.084931 0.384 Uiso 1 1 d R . . . .
C57 C 0.3885(17) 0.3295(17) 0.1502(19) 0.29(2) Uani 1 1 d D U . . .
H57A H 0.339614 0.332147 0.149890 0.440 Uiso 1 1 d R . . . .
H57B H 0.391654 0.299617 0.111610 0.440 Uiso 1 1 d R . . . .
H57C H 0.401464 0.363457 0.128200 0.440 Uiso 1 1 d R . . . .
C58 C 0.5361(8) 0.6179(8) 0.1725(10) 0.201(6) Uani 1 1 d D U . . .
H58A H 0.571536 0.596353 0.156808 0.241 Uiso 1 1 calc R . . . .
H58B H 0.560223 0.650990 0.203648 0.241 Uiso 1 1 calc R . . . .
C59 C 0.2727(7) 0.5478(7) 0.2355(10) 0.276(8) Uani 1 1 d D U . . .
C60 C 0.2394(9) 0.5445(9) 0.3002(10) 0.271(8) Uani 1 1 d DG U . . .
H60 H 0.234978 0.575921 0.331943 0.326 Uiso 1 1 calc R . . . .
C61 C 0.2126(8) 0.4942(11) 0.3174(12) 0.272(8) Uani 1 1 d G U . . .
H61 H 0.190328 0.491962 0.360722 0.326 Uiso 1 1 calc R . . . .
C62 C 0.2192(9) 0.4472(8) 0.2699(15) 0.273(8) Uani 1 1 d G U . . .
H62 H 0.201271 0.413541 0.281479 0.328 Uiso 1 1 calc R . . . .
C63 C 0.2525(10) 0.4505(7) 0.2052(14) 0.275(8) Uani 1 1 d G U . . .
H63 H 0.256864 0.419078 0.173456 0.330 Uiso 1 1 calc R . . . .
C64 C 0.2792(8) 0.5008(9) 0.1880(10) 0.276(8) Uani 1 1 d DG U . . .
H64 H 0.301515 0.503037 0.144676 0.331 Uiso 1 1 calc R . . . .
C65 C 0.3020(12) 0.6030(9) 0.2166(18) 0.307(10) Uani 1 1 d D U . . .
H65A H 0.351673 0.607269 0.256061 0.461 Uiso 1 1 d R . . . .
H65B H 0.273433 0.632649 0.227041 0.461 Uiso 1 1 d R . . . .
H65C H 0.299413 0.603859 0.154301 0.461 Uiso 1 1 d R . . . .
C66 C 0.2147(18) 0.4661(15) 0.585(2) 0.29(2) Uani 1 1 d D . . . .
H66A H 0.204462 0.464257 0.520198 0.428 Uiso 1 1 calc GR . . . .
H66B H 0.193189 0.498841 0.598702 0.428 Uiso 1 1 calc GR . . . .
H66C H 0.194867 0.434152 0.603751 0.428 Uiso 1 1 calc GR . . . .
C67 C 0.0556(13) 0.7245(12) 0.2035(17) 0.226(13) Uani 1 1 d D . . . .
H67A H 0.039120 0.705030 0.146588 0.339 Uiso 1 1 calc GR . . . .
H67B H 0.076866 0.759030 0.196127 0.339 Uiso 1 1 calc GR . . . .
H67C H 0.015141 0.731296 0.222957 0.339 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.989(3) 3_565 ?
Cu1 N2 1.850(9) . ?
Cu1 N3 1.846(10) . ?
Cu2 N1 1.862(9) . ?
Cu2 N4 1.858(11) . ?
Cu3 N5 1.846(11) . ?
Cu3 N6 1.816(12) . ?
Cu4 N8 1.774(10) . ?
Cu4 N9 1.725(10) . ?
Cu5 N7 1.820(8) . ?
Cu5 N12 1.799(8) . ?
Cu6 N10 1.742(10) . ?
Cu6 N11 1.836(10) . ?
S1 C11 1.716(5) . ?
S1 C12 1.711(5) . ?
S2 C14 1.719(5) . ?
S2 C51 1.715(5) . ?
S3 C42 1.715(5) . ?
S3 C44 1.721(5) . ?
N1 N2 1.356(12) . ?
N1 C8 1.340(13) . ?
N2 C10 1.318(15) . ?
N3 N5 1.362(15) . ?
N3 C17 1.378(18) . ?
N4 N6 1.390(15) . ?
N4 C47 1.372(19) . ?
N5 C15 1.357(17) . ?
N6 C22 1.39(2) . ?
N7 N8 1.4200 . ?
N7 C3 1.4200 . ?
N8 C1 1.4200 . ?
C1 C2 1.4200 . ?
C1 C31 1.43(2) . ?
C2 C3 1.4200 . ?
C2 C30 1.525(5) . ?
C3 C54 1.529(5) . ?
N9 N10 1.4200 . ?
N9 C6 1.4200 . ?
N10 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C43 1.5300 . ?
C5 C6 1.4200 . ?
C5 C58 1.5298(10) . ?
C6 C25 1.457(18) . ?
C7 C8 1.362(17) . ?
C7 C9 1.500(16) . ?
C7 C10 1.371(16) . ?
C8 C49 1.505(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C12 1.485(15) . ?
C10 C28 1.50(2) . ?
C11 C24 1.368(5) . ?
C11 C45 1.444(19) . ?
C12 C34 1.368(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C18 1.529(4) . ?
C13 C42 1.528(4) . ?
C14 C30 1.523(5) . ?
C14 C33 1.365(5) . ?
C15 C18 1.47(2) . ?
C15 C27 1.532(5) . ?
C16 H16 0.9300 . ?
C16 C33 1.417(5) . ?
C16 C51 1.368(5) . ?
C17 C18 1.37(2) . ?
C17 C35 1.44(3) . ?
C20 C21 1.4200 . ?
C20 N12 1.4200 . ?
C20 C38 1.528(5) . ?
C21 C19 1.4200 . ?
C21 C45 1.481(16) . ?
C19 N11 1.4200 . ?
C19 C39 1.529(5) . ?
N11 N12 1.4200 . ?
C22 C23 1.43(3) . ?
C22 C52 1.535(5) . ?
C23 C46 1.528(5) . ?
C23 C47 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C34 1.34(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C29 1.46(3) . ?
C26 H26 0.9300 . ?
C26 C44 1.370(4) . ?
C26 C50 1.392(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C53 1.527(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C48 1.30(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C37 1.42(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C47 1.527(5) . ?
C32 C55 1.528(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C56 1.48(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C49 1.47(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C40 1.527(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C57 1.528(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C43 1.5300(5) . ?
C42 C50 1.369(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C58 1.5300(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C51 1.525(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C67 1.525(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C66 1.529(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9599 . ?
C56 H56B 0.9601 . ?
C56 H56C 0.9605 . ?
C57 H57A 0.9599 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9602 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 C65 1.526(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9598 . ?
C65 H65B 0.9598 . ?
C65 H65C 0.9597 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 Cu2 91.3(3) . 3_565 ?
N3 Cu1 Cu2 95.1(4) . 3_565 ?
N3 Cu1 N2 173.6(5) . . ?
N1 Cu2 Cu1 94.7(3) . 3_565 ?
N4 Cu2 Cu1 92.8(3) . 3_565 ?
N4 Cu2 N1 172.5(4) . . ?
N6 Cu3 N5 173.9(5) . . ?
N9 Cu4 N8 175.8(5) . . ?
N12 Cu5 N7 173.6(6) . . ?
N10 Cu6 N11 175.7(5) . . ?
C12 S1 C11 98.3(6) . . ?
C51 S2 C14 92.3(7) . . ?
C42 S3 C44 96.0(7) . . ?
N2 N1 Cu2 119.7(7) . . ?
C8 N1 Cu2 130.6(8) . . ?
C8 N1 N2 108.7(9) . . ?
N1 N2 Cu1 120.0(7) . . ?
C10 N2 Cu1 133.6(9) . . ?
C10 N2 N1 106.0(9) . . ?
N5 N3 Cu1 119.1(8) . . ?
N5 N3 C17 108.6(11) . . ?
C17 N3 Cu1 131.6(11) . . ?
N6 N4 Cu2 117.5(9) . . ?
C47 N4 Cu2 133.6(11) . . ?
C47 N4 N6 108.5(11) . . ?
N3 N5 Cu3 118.9(7) . . ?
C15 N5 Cu3 131.3(11) . . ?
C15 N5 N3 109.5(12) . . ?
N4 N6 Cu3 120.7(9) . . ?
N4 N6 C22 107.5(13) . . ?
C22 N6 Cu3 131.4(12) . . ?
N8 N7 Cu5 120.3(8) . . ?
C3 N7 Cu5 130.9(9) . . ?
C3 N7 N8 108.0 . . ?
N7 N8 Cu4 117.8(8) . . ?
C1 N8 Cu4 133.1(8) . . ?
C1 N8 N7 108.0 . . ?
N8 C1 C2 108.0 . . ?
N8 C1 C31 119.8(14) . . ?
C2 C1 C31 132.2(14) . . ?
C1 C2 C30 123.3(14) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C30 128.3(14) . . ?
N7 C3 C54 115.3(16) . . ?
C2 C3 N7 108.0 . . ?
C2 C3 C54 134.9(15) . . ?
N10 N9 Cu4 120.3(7) . . ?
N10 N9 C6 108.0 . . ?
C6 N9 Cu4 131.0(7) . . ?
N9 N10 Cu6 121.3(8) . . ?
C4 N10 Cu6 130.0(8) . . ?
C4 N10 N9 108.0 . . ?
N10 C4 C5 108.0 . . ?
N10 C4 C43 119.3(12) . . ?
C5 C4 C43 131.5(12) . . ?
C4 C5 C58 125.7(13) . . ?
C6 C5 C4 108.0 . . ?
C6 C5 C58 126.2(13) . . ?
N9 C6 C25 124.6(15) . . ?
C5 C6 N9 108.0 . . ?
C5 C6 C25 127.4(15) . . ?
C8 C7 C9 128.2(12) . . ?
C8 C7 C10 103.7(11) . . ?
C10 C7 C9 128.0(14) . . ?
N1 C8 C7 109.5(10) . . ?
N1 C8 C49 121.3(12) . . ?
C7 C8 C49 129.2(12) . . ?
C7 C9 H9A 108.5 . . ?
C7 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C12 C9 C7 115.0(9) . . ?
C12 C9 H9A 108.5 . . ?
C12 C9 H9B 108.5 . . ?
N2 C10 C7 112.0(12) . . ?
N2 C10 C28 118.2(13) . . ?
C7 C10 C28 129.7(14) . . ?
C24 C11 S1 103.7(9) . . ?
C24 C11 C45 129.0(11) . . ?
C45 C11 S1 127.3(9) . . ?
C9 C12 S1 123.8(8) . . ?
C34 C12 S1 103.4(8) . . ?
C34 C12 C9 132.9(10) . . ?
H13A C13 H13B 108.1 . . ?
C18 C13 H13A 109.6 . . ?
C18 C13 H13B 109.6 . . ?
C42 C13 H13A 109.6 . . ?
C42 C13 H13B 109.6 . . ?
C42 C13 C18 110.2(13) . . ?
C30 C14 S2 126.3(11) . . ?
C33 C14 S2 111.4(9) . . ?
C33 C14 C30 121.4(10) . . ?
N5 C15 C18 106.7(13) . . ?
N5 C15 C27 119.0(17) . . ?
C18 C15 C27 133.8(15) . . ?
C33 C16 H16 123.2 . . ?
C51 C16 H16 123.2 . . ?
C51 C16 C33 113.5(11) . . ?
N3 C17 C35 118.8(15) . . ?
C18 C17 N3 109.5(15) . . ?
C18 C17 C35 131.7(16) . . ?
C15 C18 C13 120.3(16) . . ?
C17 C18 C13 133.6(18) . . ?
C17 C18 C15 105.4(12) . . ?
C21 C20 N12 108.0 . . ?
C21 C20 C38 130.8(13) . . ?
N12 C20 C38 120.8(13) . . ?
C20 C21 C19 108.0 . . ?
C20 C21 C45 128.0(15) . . ?
C19 C21 C45 124.0(15) . . ?
C21 C19 N11 108.0 . . ?
C21 C19 C39 134.1(14) . . ?
N11 C19 C39 117.0(14) . . ?
C19 N11 Cu6 133.4(8) . . ?
C19 N11 N12 108.0 . . ?
N12 N11 Cu6 118.2(8) . . ?
C20 N12 Cu5 134.2(8) . . ?
C20 N12 N11 108.0 . . ?
N11 N12 Cu5 117.4(8) . . ?
N6 C22 C23 107.7(13) . . ?
N6 C22 C52 125.1(18) . . ?
C23 C22 C52 122.7(19) . . ?
C22 C23 C46 126.2(17) . . ?
C47 C23 C22 106.2(13) . . ?
C47 C23 C46 126.2(18) . . ?
C11 C24 H24 121.5 . . ?
C34 C24 C11 116.9(11) . . ?
C34 C24 H24 121.5 . . ?
C6 C25 H25A 108.4 . . ?
C6 C25 H25B 108.4 . . ?
C6 C25 C29 115.4(17) . . ?
H25A C25 H25B 107.5 . . ?
C29 C25 H25A 108.4 . . ?
C29 C25 H25B 108.4 . . ?
C44 C26 H26 121.5 . . ?
C44 C26 C50 116.9(11) . . ?
C50 C26 H26 121.5 . . ?
C15 C27 H27A 110.5 . . ?
C15 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C53 C27 C15 106.2(16) . . ?
C53 C27 H27A 110.5 . . ?
C53 C27 H27B 110.5 . . ?
C10 C28 H28A 107.1 . . ?
C10 C28 H28B 107.1 . . ?
H28A C28 H28B 106.8 . . ?
C48 C28 C10 121(3) . . ?
C48 C28 H28A 107.1 . . ?
C48 C28 H28B 107.1 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 H30A 111.0 . . ?
C2 C30 H30B 111.0 . . ?
C14 C30 C2 103.7(12) . . ?
C14 C30 H30A 111.0 . . ?
C14 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C1 C31 H31A 108.0 . . ?
C1 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C37 C31 C1 117(2) . . ?
C37 C31 H31A 108.0 . . ?
C37 C31 H31B 108.0 . . ?
H32A C32 H32B 107.6 . . ?
C47 C32 H32A 108.6 . . ?
C47 C32 H32B 108.6 . . ?
C47 C32 C55 115(2) . . ?
C55 C32 H32A 108.6 . . ?
C55 C32 H32B 108.6 . . ?
C14 C33 C16 111.3(11) . . ?
C14 C33 H33 124.4 . . ?
C16 C33 H33 124.4 . . ?
C12 C34 H34 121.1 . . ?
C24 C34 C12 117.7(10) . . ?
C24 C34 H34 121.1 . . ?
C17 C35 H35A 109.6 . . ?
C17 C35 H35B 109.6 . . ?
C17 C35 C56 110(2) . . ?
H35A C35 H35B 108.1 . . ?
C56 C35 H35A 109.6 . . ?
C56 C35 H35B 109.6 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C49 C36 H36A 109.5 . . ?
C49 C36 H36B 109.5 . . ?
C49 C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 H38A 110.0 . . ?
C20 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C40 C38 C20 108.4(18) . . ?
C40 C38 H38A 110.0 . . ?
C40 C38 H38B 110.0 . . ?
C19 C39 H39A 110.2 . . ?
C19 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C57 C39 C19 108(2) . . ?
C57 C39 H39A 110.2 . . ?
C57 C39 H39B 110.2 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
C13 C42 S3 126.4(10) . . ?
C50 C42 S3 107.7(10) . . ?
C50 C42 C13 125.8(12) . . ?
C4 C43 C41 110.6(15) . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43B 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C26 C44 S3 105.5(9) . . ?
C26 C44 C58 132.3(11) . . ?
C58 C44 S3 122.1(11) . . ?
C11 C45 C21 114.2(12) . . ?
C11 C45 H45A 108.7 . . ?
C11 C45 H45B 108.7 . . ?
C21 C45 H45A 108.7 . . ?
C21 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C23 C46 H46A 108.9 . . ?
C23 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C51 C46 C23 113.2(14) . . ?
C51 C46 H46A 108.9 . . ?
C51 C46 H46B 108.9 . . ?
N4 C47 C23 109.5(14) . . ?
N4 C47 C32 120.3(15) . . ?
C23 C47 C32 129.8(17) . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C49 H49A 108.3 . . ?
C8 C49 H49B 108.3 . . ?
C36 C49 C8 115.8(16) . . ?
C36 C49 H49A 108.3 . . ?
C36 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C26 C50 H50 123.6 . . ?
C42 C50 C26 112.9(12) . . ?
C42 C50 H50 123.6 . . ?
C16 C51 S2 110.1(9) . . ?
C16 C51 C46 129.5(12) . . ?
C46 C51 S2 120.2(10) . . ?
C22 C52 H52A 113.0 . . ?
C22 C52 H52B 113.0 . . ?
H52A C52 H52B 110.4 . . ?
C67 C52 C22 93.4(19) . . ?
C67 C52 H52A 113.0 . . ?
C67 C52 H52B 113.0 . . ?
C27 C53 H53A 109.5 . . ?
C27 C53 H53B 109.5 . . ?
C27 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3 C54 H54A 111.4 . . ?
C3 C54 H54B 111.4 . . ?
H54A C54 H54B 109.3 . . ?
C66 C54 C3 102(2) . . ?
C66 C54 H54A 111.4 . . ?
C66 C54 H54B 111.4 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C56 H56A 110.6 . . ?
C35 C56 H56B 110.8 . . ?
C35 C56 H56C 106.9 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C39 C57 H57A 109.5 . . ?
C39 C57 H57B 109.4 . . ?
C39 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C5 C58 C44 113.8(13) . . ?
C5 C58 H58A 108.8 . . ?
C5 C58 H58B 108.8 . . ?
C44 C58 H58A 108.8 . . ?
C44 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C65 120.0(2) . . ?
C64 C59 C65 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C65 H65A 109.6 . . ?
C59 C65 H65B 109.7 . . ?
C59 C65 H65C 109.1 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C54 C66 H66A 109.5 . . ?
C54 C66 H66B 109.5 . . ?
C54 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C52 C67 H67A 109.5 . . ?
C52 C67 H67B 109.5 . . ?
C52 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1963732'
loop_
_audit_author_name
_audit_author_address
'Guo-Hong Ning'
;Jinan University 
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.02(C120 H156 Cu12 N24 S6), 0.04(C H2 Cl2)'
_chemical_formula_sum            'C H Ag0.01 Cl0.01 Cu N S'
_chemical_formula_weight         123.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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'

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

_cell_length_a                   28.6943(2)
_cell_length_b                   24.1131(2)
_cell_length_c                   19.8986(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.5100(10)
_cell_angle_gamma                90
_cell_volume                     13130.1(2)
_cell_formula_units_Z            183
_cell_measurement_reflns_used    66426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.7360
_cell_measurement_theta_min      2.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.257
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.856
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             10861
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            127232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.091
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23448
_reflns_number_total             27417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.574
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         27417
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+96.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C0AA
 1.76 with sigma of 0.01
 C0AA-Cl3
 1.76 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B), C62(H62A,H62B),
 C66(H66A,H66B), C68(H68A,H68B), C73(H73A,H73B), C75(H75A,H75B), C79(H79A,H79B),
  C82(H82A,H82B), C86(H86A,H86B), C88(H88A,H88B), C93(H93A,H93B), C95(H95A,
 H95B), C99(H99A,H99B), C102(H10G,H10H), C106(H10I,H10J), C108(H10N,H10O),
 C113(H11A,H11B), C115(H11F,H11G), C119(H11H,H11I), C04G(H04A,H04B), C0AA(H0AA,
 H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C31(H31), C50(H50), C51(H51), C70(H70),
 C71(H71), C90(H90), C91(H91), C110(H110), C111(H111)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C94(H94A,H94B,
 H94C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C107(H10K,H10L,H10M),
 C114(H11C,H11D,H11E), C120(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69010(3) 0.67248(4) 0.78900(4) 0.03117(19) Uani 1 1 d . . . . .
Cu2 Cu 0.57665(3) 0.67395(4) 0.76002(5) 0.0339(2) Uani 1 1 d . . . . .
Cu3 Cu 0.63674(3) 0.79146(4) 0.77703(4) 0.03029(19) Uani 1 1 d . . . . .
Cu4 Cu 0.65740(3) 0.70516(4) 0.42352(4) 0.03115(19) Uani 1 1 d . . . . .
Cu5 Cu 0.54276(3) 0.71049(3) 0.41304(5) 0.03105(19) Uani 1 1 d . . . . .
Cu6 Cu 0.60096(3) 0.82259(4) 0.41812(4) 0.03156(19) Uani 1 1 d . . . . .
S1 S 0.79068(6) 0.82557(7) 0.62933(8) 0.0390(3) Uani 1 1 d . . . . .
S2 S 0.44573(6) 0.83401(7) 0.56662(8) 0.0400(3) Uani 1 1 d . . . . .
S3 S 0.60712(6) 0.50716(6) 0.58613(8) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.72474(19) 0.7376(2) 0.7874(3) 0.0355(11) Uani 1 1 d . . . . .
N2 N 0.70273(19) 0.7890(2) 0.7814(3) 0.0345(11) Uani 1 1 d . . . . .
N3 N 0.56953(19) 0.7918(2) 0.7627(3) 0.0326(10) Uani 1 1 d . . . . .
N4 N 0.54447(18) 0.7421(2) 0.7500(3) 0.0326(10) Uani 1 1 d . . . . .
N5 N 0.60654(19) 0.6056(2) 0.7597(3) 0.0393(12) Uani 1 1 d . . . . .
N6 N 0.65658(19) 0.6053(2) 0.7802(3) 0.0361(11) Uani 1 1 d . . . . .
N7 N 0.69271(19) 0.7709(2) 0.4374(3) 0.0332(10) Uani 1 1 d . . . . .
N8 N 0.66797(19) 0.82069(19) 0.4366(3) 0.0316(10) Uani 1 1 d . . . . .
N9 N 0.5354(2) 0.8261(2) 0.4129(3) 0.0361(11) Uani 1 1 d . . . . .
N10 N 0.50924(18) 0.7777(2) 0.4085(3) 0.0323(10) Uani 1 1 d . . . . .
N11 N 0.57577(18) 0.6429(2) 0.4244(3) 0.0312(10) Uani 1 1 d . . . . .
N12 N 0.62380(19) 0.6399(2) 0.4251(3) 0.0336(10) Uani 1 1 d . . . . .
C1 C 0.8072(4) 0.6809(4) 0.7166(5) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.7752 0.6801 0.6830 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.8221 0.6450 0.7188 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.8269 0.7080 0.7025 0.097 Uiso 1 1 calc GR . . . .
C2 C 0.8031(3) 0.6960(3) 0.7889(4) 0.0488(17) Uani 1 1 d . . . . .
H2A H 0.7903 0.6646 0.8081 0.059 Uiso 1 1 calc R . . . .
H2B H 0.8354 0.7043 0.8205 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7705(2) 0.7452(3) 0.7853(3) 0.0354(13) Uani 1 1 d . . . . .
C4 C 0.7790(2) 0.8011(3) 0.7783(3) 0.0342(12) Uani 1 1 d . . . . .
C5 C 0.7350(2) 0.8270(3) 0.7753(3) 0.0339(12) Uani 1 1 d . . . . .
C6 C 0.7201(3) 0.8867(3) 0.7647(4) 0.0416(14) Uani 1 1 d . . . . .
H6A H 0.6896 0.8912 0.7756 0.050 Uiso 1 1 calc R . . . .
H6B H 0.7140 0.8957 0.7152 0.050 Uiso 1 1 calc R . . . .
C7 C 0.7565(3) 0.9281(3) 0.8079(5) 0.0561(19) Uani 1 1 d . . . . .
H7A H 0.7839 0.9307 0.7898 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.7675 0.9161 0.8561 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.7412 0.9638 0.8052 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.8266(2) 0.8266(3) 0.7769(3) 0.0391(14) Uani 1 1 d . . . . .
H8A H 0.8515 0.7981 0.7888 0.047 Uiso 1 1 calc R . . . .
H8B H 0.8357 0.8546 0.8135 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8267(2) 0.8530(3) 0.7079(3) 0.0346(12) Uani 1 1 d . . . . .
C10 C 0.8530(3) 0.8964(3) 0.6963(3) 0.0432(15) Uani 1 1 d . . . . .
H10 H 0.8740 0.9171 0.7322 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8451(3) 0.9071(3) 0.6235(3) 0.0421(15) Uani 1 1 d . . . . .
H11 H 0.8608 0.9355 0.6070 0.051 Uiso 1 1 calc R . . . .
C12 C 0.8128(2) 0.8722(3) 0.5806(3) 0.0354(13) Uani 1 1 d . . . . .
C13 C 0.7952(3) 0.8688(3) 0.5002(3) 0.0456(16) Uani 1 1 d . . . . .
H13A H 0.7914 0.9061 0.4812 0.055 Uiso 1 1 calc R . . . .
H13B H 0.8201 0.8504 0.4844 0.055 Uiso 1 1 calc R . . . .
C14 C 0.7811(4) 0.6956(4) 0.5210(5) 0.068(2) Uani 1 1 d . . . . .
H14A H 0.7499 0.6791 0.5169 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.7926 0.7147 0.5652 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.8039 0.6671 0.5188 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.7760(3) 0.7357(3) 0.4622(4) 0.0500(17) Uani 1 1 d . . . . .
H15A H 0.8079 0.7516 0.4669 0.060 Uiso 1 1 calc R . . . .
H15B H 0.7661 0.7153 0.4181 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7407(2) 0.7816(3) 0.4580(3) 0.0386(14) Uani 1 1 d . . . . .
C17 C 0.7479(2) 0.8383(3) 0.4712(3) 0.0388(14) Uani 1 1 d . . . . .
C18 C 0.7014(2) 0.8612(3) 0.4570(3) 0.0385(14) Uani 1 1 d . . . . .
C19 C 0.6859(3) 0.9193(3) 0.4633(4) 0.0498(17) Uani 1 1 d . . . . .
H19A H 0.6531 0.9246 0.4315 0.060 Uiso 1 1 calc R . . . .
H19B H 0.7076 0.9443 0.4489 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6862(3) 0.9341(3) 0.5384(4) 0.0547(19) Uani 1 1 d . . . . .
H20A H 0.6757 0.9718 0.5396 0.082 Uiso 1 1 calc GR . . . .
H20B H 0.7187 0.9300 0.5700 0.082 Uiso 1 1 calc GR . . . .
H20C H 0.6644 0.9098 0.5528 0.082 Uiso 1 1 calc GR . . . .
C21 C 0.5602(3) 0.9164(3) 0.6896(4) 0.0519(18) Uani 1 1 d . . . . .
H21A H 0.5304 0.9141 0.6515 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.5853 0.8957 0.6778 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.5700 0.9545 0.6975 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.5523(3) 0.8925(3) 0.7559(3) 0.0405(14) Uani 1 1 d . . . . .
H22A H 0.5824 0.8959 0.7944 0.049 Uiso 1 1 calc R . . . .
H22B H 0.5275 0.9142 0.7680 0.049 Uiso 1 1 calc R . . . .
C23 C 0.5369(2) 0.8328(3) 0.7489(3) 0.0352(13) Uani 1 1 d . . . . .
C24 C 0.4897(2) 0.8102(3) 0.7274(3) 0.0389(14) Uani 1 1 d . . . . .
C25 C 0.4968(2) 0.7524(3) 0.7289(3) 0.0350(13) Uani 1 1 d . . . . .
C26 C 0.4605(2) 0.7060(3) 0.7094(4) 0.0469(17) Uani 1 1 d . . . . .
H26A H 0.4284 0.7202 0.7065 0.056 Uiso 1 1 calc R . . . .
H26B H 0.4690 0.6781 0.7461 0.056 Uiso 1 1 calc R . . . .
C27 C 0.4587(3) 0.6793(4) 0.6394(5) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.4433 0.7042 0.6015 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.4403 0.6454 0.6337 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.4913 0.6713 0.6386 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.4422(2) 0.8415(3) 0.7054(3) 0.0402(14) Uani 1 1 d . . . . .
H28A H 0.4436 0.8707 0.7396 0.048 Uiso 1 1 calc R . . . .
H28B H 0.4161 0.8164 0.7068 0.048 Uiso 1 1 calc R . . . .
C29 C 0.4296(2) 0.8672(3) 0.6328(3) 0.0370(13) Uani 1 1 d . . . . .
C30 C 0.4058(3) 0.9149(3) 0.6093(4) 0.0430(15) Uani 1 1 d . . . . .
H30 H 0.3945 0.9389 0.6376 0.052 Uiso 1 1 calc R . . . .
C31 C 0.3995(2) 0.9246(3) 0.5364(4) 0.0420(15) Uani 1 1 d . . . . .
H31 H 0.3838 0.9557 0.5124 0.050 Uiso 1 1 calc R . . . .
C32 C 0.4187(2) 0.8845(3) 0.5056(3) 0.0360(13) Uani 1 1 d . . . . .
C33 C 0.4191(2) 0.8796(3) 0.4302(3) 0.0394(14) Uani 1 1 d . . . . .
H33A H 0.3891 0.8619 0.4028 0.047 Uiso 1 1 calc R . . . .
H33B H 0.4197 0.9166 0.4113 0.047 Uiso 1 1 calc R . . . .
C34 C 0.5428(3) 0.9410(3) 0.5109(4) 0.0501(17) Uani 1 1 d . . . . .
H34A H 0.5551 0.9782 0.5170 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.5681 0.9158 0.5355 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.5157 0.9380 0.5297 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.5258(3) 0.9264(3) 0.4324(4) 0.0404(14) Uani 1 1 d . . . . .
H35A H 0.5003 0.9520 0.4077 0.048 Uiso 1 1 calc R . . . .
H35B H 0.5530 0.9306 0.4133 0.048 Uiso 1 1 calc R . . . .
C36 C 0.5069(2) 0.8685(3) 0.4204(3) 0.0355(13) Uani 1 1 d . . . . .
C37 C 0.4615(2) 0.8474(3) 0.4209(3) 0.0357(13) Uani 1 1 d . . . . .
C38 C 0.4652(2) 0.7906(3) 0.4136(3) 0.0364(13) Uani 1 1 d . . . . .
C39 C 0.4265(2) 0.7471(3) 0.4092(4) 0.0411(14) Uani 1 1 d . . . . .
H39A H 0.4073 0.7574 0.4400 0.049 Uiso 1 1 calc R . . . .
H39B H 0.4421 0.7118 0.4254 0.049 Uiso 1 1 calc R . . . .
C40 C 0.3927(3) 0.7407(4) 0.3342(4) 0.0559(19) Uani 1 1 d . . . . .
H40A H 0.4113 0.7289 0.3040 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.3774 0.7756 0.3179 0.084 Uiso 1 1 calc GR . . . .
H40C H 0.3680 0.7136 0.3334 0.084 Uiso 1 1 calc GR . . . .
C41 C 0.5075(3) 0.5428(4) 0.7566(4) 0.059(2) Uani 1 1 d . . . . .
H41A H 0.4742 0.5333 0.7326 0.088 Uiso 1 1 calc GR . . . .
H41B H 0.5088 0.5794 0.7760 0.088 Uiso 1 1 calc GR . . . .
H41C H 0.5208 0.5167 0.7939 0.088 Uiso 1 1 calc GR . . . .
C42 C 0.5370(3) 0.5413(4) 0.7051(4) 0.0520(18) Uani 1 1 d . . . . .
H42A H 0.5340 0.5047 0.6841 0.062 Uiso 1 1 calc R . . . .
H42B H 0.5230 0.5676 0.6676 0.062 Uiso 1 1 calc R . . . .
C43 C 0.5904(3) 0.5544(3) 0.7371(4) 0.0437(15) Uani 1 1 d . . . . .
C44 C 0.6311(3) 0.5199(3) 0.7447(3) 0.0406(14) Uani 1 1 d . . . . .
C45 C 0.6717(3) 0.5535(3) 0.7707(3) 0.0379(13) Uani 1 1 d . . . . .
C46 C 0.7242(3) 0.5400(3) 0.7842(4) 0.0461(16) Uani 1 1 d . . . . .
H46A H 0.7298 0.5020 0.8008 0.055 Uiso 1 1 calc R . . . .
H46B H 0.7436 0.5640 0.8213 0.055 Uiso 1 1 calc R . . . .
C47 C 0.7412(3) 0.5466(4) 0.7197(5) 0.0557(19) Uani 1 1 d . . . . .
H47A H 0.7247 0.5202 0.6846 0.083 Uiso 1 1 calc GR . . . .
H47B H 0.7758 0.5404 0.7324 0.083 Uiso 1 1 calc GR . . . .
H47C H 0.7339 0.5835 0.7013 0.083 Uiso 1 1 calc GR . . . .
C48 C 0.6304(3) 0.4604(3) 0.7217(4) 0.0436(15) Uani 1 1 d . . . . .
H48A H 0.6022 0.4422 0.7289 0.052 Uiso 1 1 calc R . . . .
H48B H 0.6594 0.4420 0.7512 0.052 Uiso 1 1 calc R . . . .
C49 C 0.6286(2) 0.4537(3) 0.6450(4) 0.0378(13) Uani 1 1 d . . . . .
C50 C 0.6413(3) 0.4097(3) 0.6128(4) 0.0464(16) Uani 1 1 d . . . . .
H50 H 0.6541 0.3771 0.6360 0.056 Uiso 1 1 calc R . . . .
C51 C 0.6331(3) 0.4183(3) 0.5387(4) 0.0443(15) Uani 1 1 d . . . . .
H51 H 0.6399 0.3918 0.5089 0.053 Uiso 1 1 calc R . . . .
C52 C 0.6146(2) 0.4688(3) 0.5170(4) 0.0382(13) Uani 1 1 d . . . . .
C53 C 0.5970(3) 0.4918(3) 0.4431(3) 0.0431(15) Uani 1 1 d . . . . .
H53A H 0.6170 0.4761 0.4162 0.052 Uiso 1 1 calc R . . . .
H53B H 0.5637 0.4794 0.4214 0.052 Uiso 1 1 calc R . . . .
C54 C 0.7197(3) 0.5565(4) 0.5145(4) 0.0531(18) Uani 1 1 d . . . . .
H54A H 0.7526 0.5483 0.5152 0.080 Uiso 1 1 calc GR . . . .
H54B H 0.7061 0.5250 0.5315 0.080 Uiso 1 1 calc GR . . . .
H54C H 0.7198 0.5879 0.5443 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.6888(3) 0.5698(3) 0.4389(4) 0.0421(15) Uani 1 1 d . . . . .
H55A H 0.7042 0.5997 0.4208 0.050 Uiso 1 1 calc R . . . .
H55B H 0.6879 0.5375 0.4095 0.050 Uiso 1 1 calc R . . . .
C56 C 0.6375(2) 0.5863(3) 0.4336(3) 0.0358(13) Uani 1 1 d . . . . .
C57 C 0.5982(3) 0.5537(3) 0.4375(3) 0.0375(13) Uani 1 1 d . . . . .
C58 C 0.5607(2) 0.5910(2) 0.4322(3) 0.0326(12) Uani 1 1 d . . . . .
C59 C 0.5096(2) 0.5821(3) 0.4363(4) 0.0430(15) Uani 1 1 d . . . . .
H59A H 0.5029 0.5426 0.4353 0.052 Uiso 1 1 calc R . . . .
H59B H 0.4864 0.5988 0.3954 0.052 Uiso 1 1 calc R . . . .
C60 C 0.5025(3) 0.6071(3) 0.5031(4) 0.0472(16) Uani 1 1 d . . . . .
H60A H 0.5071 0.6465 0.5030 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.5258 0.5912 0.5437 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.4700 0.5992 0.5046 0.071 Uiso 1 1 calc GR . . . .
Cu7 Cu 0.16768(3) 0.72695(4) 0.34036(5) 0.03170(19) Uani 1 1 d . . . . .
Cu8 Cu 0.04879(3) 0.71365(4) 0.26646(5) 0.0327(2) Uani 1 1 d . . . . .
Cu9 Cu 0.09487(3) 0.83096(4) 0.29853(5) 0.03227(19) Uani 1 1 d . . . . .
Cu10 Cu 0.19702(3) 0.70080(4) 0.01561(5) 0.0357(2) Uani 1 1 d . . . . .
Cu11 Cu 0.08154(3) 0.70569(4) -0.06750(4) 0.03159(19) Uani 1 1 d . . . . .
Cu12 Cu 0.14461(3) 0.81732(4) -0.02957(4) 0.03170(19) Uani 1 1 d . . . . .
S4 S 0.28763(6) 0.86328(7) 0.24323(8) 0.0387(3) Uani 1 1 d . . . . .
S5 S -0.04811(5) 0.84964(7) 0.02485(8) 0.0356(3) Uani 1 1 d . . . . .
S6 S 0.12884(7) 0.53106(6) 0.15386(9) 0.0418(4) Uani 1 1 d . . . . .
N13 N 0.1948(2) 0.7980(2) 0.3569(3) 0.0357(11) Uani 1 1 d . . . . .
N14 N 0.16234(18) 0.8412(2) 0.3324(3) 0.0313(10) Uani 1 1 d . . . . .
N15 N 0.02779(19) 0.8257(2) 0.2515(3) 0.0341(11) Uani 1 1 d . . . . .
N16 N 0.00813(19) 0.7739(2) 0.2343(3) 0.0347(11) Uani 1 1 d . . . . .
N17 N 0.08919(19) 0.6532(2) 0.2899(3) 0.0340(11) Uani 1 1 d . . . . .
N18 N 0.13905(18) 0.6575(2) 0.3133(3) 0.0325(10) Uani 1 1 d . . . . .
N19 N 0.23362(18) 0.7660(2) 0.0403(3) 0.0371(11) Uani 1 1 d . . . . .
N20 N 0.21123(19) 0.8157(2) 0.0145(3) 0.0345(11) Uani 1 1 d . . . . .
N21 N 0.07691(18) 0.8209(2) -0.0617(3) 0.0314(10) Uani 1 1 d . . . . .
N22 N 0.04951(17) 0.7738(2) -0.0846(2) 0.0303(10) Uani 1 1 d . . . . .
N23 N 0.11163(19) 0.6378(2) -0.0365(3) 0.0340(11) Uani 1 1 d . . . . .
N24 N 0.16045(19) 0.6361(2) -0.0001(3) 0.0360(11) Uani 1 1 d . . . . .
C61 C 0.2828(3) 0.7254(3) 0.3993(4) 0.0471(16) Uani 1 1 d . . . . .
H61A H 0.2727 0.7156 0.3503 0.071 Uiso 1 1 calc GR . . . .
H61B H 0.2592 0.7118 0.4209 0.071 Uiso 1 1 calc GR . . . .
H61C H 0.3141 0.7093 0.4222 0.071 Uiso 1 1 calc GR . . . .
C62 C 0.2862(3) 0.7876(3) 0.4065(4) 0.0446(15) Uani 1 1 d . . . . .
H62A H 0.3112 0.8004 0.3863 0.054 Uiso 1 1 calc R . . . .
H62B H 0.2972 0.7967 0.4563 0.054 Uiso 1 1 calc R . . . .
C63 C 0.2397(2) 0.8196(3) 0.3724(3) 0.0363(13) Uani 1 1 d . . . . .
C64 C 0.2375(2) 0.8759(3) 0.3586(3) 0.0340(12) Uani 1 1 d . . . . .
C65 C 0.1876(2) 0.8877(3) 0.3335(3) 0.0350(13) Uani 1 1 d . . . . .
C66 C 0.1623(3) 0.9416(3) 0.3087(4) 0.0438(15) Uani 1 1 d . . . . .
H66A H 0.1788 0.9710 0.3402 0.053 Uiso 1 1 calc R . . . .
H66B H 0.1290 0.9395 0.3107 0.053 Uiso 1 1 calc R . . . .
C67 C 0.1617(3) 0.9557(4) 0.2338(5) 0.062(2) Uani 1 1 d . . . . .
H67A H 0.1437 0.9278 0.2021 0.093 Uiso 1 1 calc GR . . . .
H67B H 0.1946 0.9571 0.2314 0.093 Uiso 1 1 calc GR . . . .
H67C H 0.1463 0.9912 0.2208 0.093 Uiso 1 1 calc GR . . . .
C68 C 0.2791(2) 0.9159(3) 0.3659(3) 0.0380(13) Uani 1 1 d . . . . .
H68A H 0.3054 0.9065 0.4080 0.046 Uiso 1 1 calc R . . . .
H68B H 0.2680 0.9529 0.3724 0.046 Uiso 1 1 calc R . . . .
C69 C 0.2992(2) 0.9165(3) 0.3035(3) 0.0369(13) Uani 1 1 d . . . . .
C70 C 0.3283(3) 0.9552(3) 0.2879(4) 0.0460(16) Uani 1 1 d . . . . .
H70 H 0.3385 0.9873 0.3143 0.055 Uiso 1 1 calc R . . . .
C71 C 0.3418(3) 0.9415(3) 0.2266(4) 0.0454(16) Uani 1 1 d . . . . .
H71 H 0.3618 0.9640 0.2091 0.054 Uiso 1 1 calc R . . . .
C72 C 0.3232(2) 0.8932(3) 0.1962(3) 0.0395(14) Uani 1 1 d . . . . .
C73 C 0.3300(2) 0.8647(3) 0.1321(4) 0.0450(16) Uani 1 1 d . . . . .
H73A H 0.3390 0.8923 0.1028 0.054 Uiso 1 1 calc R . . . .
H73B H 0.3569 0.8387 0.1476 0.054 Uiso 1 1 calc R . . . .
C74 C 0.2059(3) 0.9436(3) 0.0781(4) 0.0534(19) Uani 1 1 d . . . . .
H74A H 0.1951 0.9802 0.0616 0.080 Uiso 1 1 calc GR . . . .
H74B H 0.2297 0.9460 0.1238 0.080 Uiso 1 1 calc GR . . . .
H74C H 0.1786 0.9220 0.0813 0.080 Uiso 1 1 calc GR . . . .
C75 C 0.2291(3) 0.9157(3) 0.0262(4) 0.0457(16) Uani 1 1 d . . . . .
H75A H 0.2062 0.9178 -0.0208 0.055 Uiso 1 1 calc R . . . .
H75B H 0.2581 0.9363 0.0261 0.055 Uiso 1 1 calc R . . . .
C76 C 0.2427(2) 0.8567(3) 0.0431(3) 0.0337(12) Uani 1 1 d . . . . .
C77 C 0.2857(2) 0.8339(3) 0.0880(3) 0.0387(14) Uani 1 1 d . . . . .
C78 C 0.2782(2) 0.7766(3) 0.0840(3) 0.0396(14) Uani 1 1 d . . . . .
C79 C 0.3106(3) 0.7301(3) 0.1209(5) 0.0544(19) Uani 1 1 d . . . . .
H79A H 0.3435 0.7443 0.1410 0.065 Uiso 1 1 calc R . . . .
H79B H 0.3116 0.7021 0.0864 0.065 Uiso 1 1 calc R . . . .
C80 C 0.2944(4) 0.7032(4) 0.1785(4) 0.064(2) Uani 1 1 d . . . . .
H80A H 0.2607 0.6924 0.1602 0.097 Uiso 1 1 calc GR . . . .
H80B H 0.2980 0.7290 0.2165 0.097 Uiso 1 1 calc GR . . . .
H80C H 0.3141 0.6710 0.1956 0.097 Uiso 1 1 calc GR . . . .
C81 C 0.2315(3) 0.6104(4) 0.2731(4) 0.0533(19) Uani 1 1 d . . . . .
H81A H 0.2177 0.5843 0.2360 0.080 Uiso 1 1 calc GR . . . .
H81B H 0.2665 0.6073 0.2876 0.080 Uiso 1 1 calc GR . . . .
H81C H 0.2222 0.6473 0.2563 0.080 Uiso 1 1 calc GR . . . .
C82 C 0.2127(2) 0.5982(3) 0.3354(4) 0.0404(14) Uani 1 1 d . . . . .
H82A H 0.2208 0.5603 0.3509 0.048 Uiso 1 1 calc R . . . .
H82B H 0.2289 0.6226 0.3742 0.048 Uiso 1 1 calc R . . . .
C83 C 0.1587(2) 0.6062(2) 0.3170(3) 0.0322(12) Uani 1 1 d . . . . .
C84 C 0.1209(2) 0.5676(3) 0.2960(3) 0.0366(13) Uani 1 1 d . . . . .
C85 C 0.0780(2) 0.5987(2) 0.2792(3) 0.0341(12) Uani 1 1 d . . . . .
C86 C 0.0258(2) 0.5806(3) 0.2536(4) 0.0425(15) Uani 1 1 d . . . . .
H86A H 0.0061 0.6069 0.2702 0.051 Uiso 1 1 calc R . . . .
H86B H 0.0230 0.5449 0.2745 0.051 Uiso 1 1 calc R . . . .
C87 C 0.0052(3) 0.5757(4) 0.1747(5) 0.066(2) Uani 1 1 d . . . . .
H87A H 0.0059 0.6114 0.1536 0.099 Uiso 1 1 calc GR . . . .
H87B H -0.0279 0.5628 0.1627 0.099 Uiso 1 1 calc GR . . . .
H87C H 0.0245 0.5500 0.1575 0.099 Uiso 1 1 calc GR . . . .
C88 C 0.1254(3) 0.5058(3) 0.2903(4) 0.0401(14) Uani 1 1 d . . . . .
H88A H 0.1006 0.4880 0.3068 0.048 Uiso 1 1 calc R . . . .
H88B H 0.1571 0.4942 0.3210 0.048 Uiso 1 1 calc R . . . .
C89 C 0.1201(2) 0.4863(3) 0.2160(4) 0.0365(13) Uani 1 1 d . . . . .
C90 C 0.1110(3) 0.4342(3) 0.1891(4) 0.0476(16) Uani 1 1 d . . . . .
H90 H 0.1043 0.4042 0.2140 0.057 Uiso 1 1 calc R . . . .
C91 C 0.1129(3) 0.4307(3) 0.1183(4) 0.0501(17) Uani 1 1 d . . . . .
H91 H 0.1087 0.3977 0.0929 0.060 Uiso 1 1 calc R . . . .
C92 C 0.1214(2) 0.4792(2) 0.0923(3) 0.0355(13) Uani 1 1 d . . . . .
C93 C 0.1241(3) 0.4915(3) 0.0185(4) 0.0436(15) Uani 1 1 d . . . . .
H93A H 0.1518 0.4716 0.0119 0.052 Uiso 1 1 calc R . . . .
H93B H 0.0949 0.4770 -0.0154 0.052 Uiso 1 1 calc R . . . .
C94 C 0.0135(3) 0.5773(4) -0.0071(5) 0.061(2) Uani 1 1 d . . . . .
H94A H -0.0208 0.5704 -0.0281 0.092 Uiso 1 1 calc GR . . . .
H94B H 0.0179 0.6127 0.0161 0.092 Uiso 1 1 calc GR . . . .
H94C H 0.0274 0.5488 0.0266 0.092 Uiso 1 1 calc GR . . . .
C95 C 0.0390(3) 0.5776(3) -0.0645(4) 0.0447(15) Uani 1 1 d . . . . .
H95A H 0.0335 0.5422 -0.0889 0.054 Uiso 1 1 calc R . . . .
H95B H 0.0247 0.6063 -0.0986 0.054 Uiso 1 1 calc R . . . .
C96 C 0.0925(2) 0.5874(2) -0.0358(3) 0.0328(12) Uani 1 1 d . . . . .
C97 C 0.1290(2) 0.5512(3) 0.0023(3) 0.0368(13) Uani 1 1 d . . . . .
C98 C 0.1711(2) 0.5837(3) 0.0236(3) 0.0376(13) Uani 1 1 d . . . . .
C99 C 0.2212(3) 0.5679(3) 0.0686(4) 0.0470(16) Uani 1 1 d . . . . .
H99A H 0.2199 0.5309 0.0872 0.056 Uiso 1 1 calc R . . . .
H99B H 0.2311 0.5932 0.1083 0.056 Uiso 1 1 calc R . . . .
C100 C 0.2594(3) 0.5687(4) 0.0306(5) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.2513 0.5417 -0.0065 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.2908 0.5601 0.0632 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.2605 0.6049 0.0110 0.088 Uiso 1 1 calc GR . . . .
C101 C 0.0228(3) 0.9498(3) 0.1728(4) 0.0523(18) Uani 1 1 d . . . . .
H10D H -0.0037 0.9508 0.1297 0.078 Uiso 1 1 calc GR . . . .
H10E H 0.0491 0.9282 0.1660 0.078 Uiso 1 1 calc GR . . . .
H10F H 0.0340 0.9869 0.1861 0.078 Uiso 1 1 calc GR . . . .
C102 C 0.0056(2) 0.9242(3) 0.2301(4) 0.0412(14) Uani 1 1 d . . . . .
H10G H 0.0306 0.9293 0.2749 0.049 Uiso 1 1 calc R . . . .
H10H H -0.0235 0.9434 0.2324 0.049 Uiso 1 1 calc R . . . .
C103 C -0.0056(2) 0.8634(3) 0.2193(3) 0.0349(13) Uani 1 1 d . . . . .
C104 C -0.0478(2) 0.8362(3) 0.1795(3) 0.0340(12) Uani 1 1 d . . . . .
C105 C -0.0377(2) 0.7794(3) 0.1907(3) 0.0355(13) Uani 1 1 d . . . . .
C106 C -0.0690(3) 0.7297(3) 0.1658(4) 0.0456(15) Uani 1 1 d . . . . .
H10I H -0.1018 0.7379 0.1672 0.055 Uiso 1 1 calc R . . . .
H10J H -0.0565 0.6994 0.1983 0.055 Uiso 1 1 calc R . . . .
C107 C -0.0718(4) 0.7109(4) 0.0930(5) 0.069(3) Uani 1 1 d . . . . .
H10K H -0.0888 0.7383 0.0594 0.103 Uiso 1 1 calc GR . . . .
H10L H -0.0891 0.6763 0.0832 0.103 Uiso 1 1 calc GR . . . .
H10M H -0.0394 0.7061 0.0896 0.103 Uiso 1 1 calc GR . . . .
C108 C -0.0937(2) 0.8616(3) 0.1314(3) 0.0374(13) Uani 1 1 d . . . . .
H10N H -0.1017 0.8942 0.1542 0.045 Uiso 1 1 calc R . . . .
H10O H -0.1203 0.8353 0.1254 0.045 Uiso 1 1 calc R . . . .
C109 C -0.0911(2) 0.8780(2) 0.0595(3) 0.0324(12) Uani 1 1 d . . . . .
C110 C -0.1211(2) 0.9129(3) 0.0122(3) 0.0389(14) Uani 1 1 d . . . . .
H110 H -0.1465 0.9324 0.0211 0.047 Uiso 1 1 calc R . . . .
C111 C -0.1093(2) 0.9164(3) -0.0528(3) 0.0353(13) Uani 1 1 d . . . . .
H111 H -0.1265 0.9386 -0.0903 0.042 Uiso 1 1 calc R . . . .
C112 C -0.0709(2) 0.8846(2) -0.0542(3) 0.0334(12) Uani 1 1 d . . . . .
C113 C -0.0483(2) 0.8784(3) -0.1135(3) 0.0364(13) Uani 1 1 d . . . . .
H11A H -0.0723 0.8615 -0.1534 0.044 Uiso 1 1 calc R . . . .
H11B H -0.0414 0.9151 -0.1280 0.044 Uiso 1 1 calc R . . . .
C114 C -0.0584(3) 0.7206(4) -0.0799(5) 0.060(2) Uani 1 1 d . . . . .
H11C H -0.0815 0.6923 -0.1015 0.090 Uiso 1 1 calc GR . . . .
H11D H -0.0746 0.7496 -0.0625 0.090 Uiso 1 1 calc GR . . . .
H11E H -0.0330 0.7049 -0.0415 0.090 Uiso 1 1 calc GR . . . .
C115 C -0.0362(2) 0.7443(3) -0.1336(4) 0.0426(15) Uani 1 1 d . . . . .
H11F H -0.0221 0.7141 -0.1532 0.051 Uiso 1 1 calc R . . . .
H11G H -0.0622 0.7604 -0.1717 0.051 Uiso 1 1 calc R . . . .
C116 C 0.0024(2) 0.7875(3) -0.1059(3) 0.0341(13) Uani 1 1 d . . . . .
C117 C -0.0020(2) 0.8446(3) -0.0966(3) 0.0318(12) Uani 1 1 d . . . . .
C118 C 0.0460(2) 0.8637(3) -0.0698(3) 0.0329(12) Uani 1 1 d . . . . .
C119 C 0.0642(3) 0.9216(3) -0.0513(4) 0.0418(14) Uani 1 1 d . . . . .
H11H H 0.0461 0.9465 -0.0881 0.050 Uiso 1 1 calc R . . . .
H11I H 0.0983 0.9233 -0.0498 0.050 Uiso 1 1 calc R . . . .
C120 C 0.0596(4) 0.9410(4) 0.0184(5) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.0258 0.9405 0.0168 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.0721 0.9781 0.0276 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.0779 0.9168 0.0553 0.106 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.65501(13) 0.67782(13) 0.60687(13) 0.0929(9) Uani 1 1 d . . . . .
Cl2 Cl 0.61088(13) 0.78772(16) 0.59487(14) 0.1041(11) Uani 1 1 d . . . . .
C04G C 0.6645(4) 0.7503(4) 0.6040(4) 0.067(2) Uani 1 1 d . . . . .
H04A H 0.6891 0.7617 0.6470 0.080 Uiso 1 1 calc R . . . .
H04B H 0.6768 0.7587 0.5647 0.080 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1373(2) 0.8036(3) 0.1468(2) 0.194(3) Uani 1 1 d D . . . .
Cl4 Cl 0.0801(2) 0.7061(2) 0.1069(2) 0.153(2) Uani 1 1 d D . . . .
C0AA C 0.0750(3) 0.7767(4) 0.1066(4) 0.094(4) Uani 1 1 d D . . . .
H0AA H 0.0537 0.7882 0.1338 0.113 Uiso 1 1 calc R . . . .
H0AB H 0.0617 0.7904 0.0588 0.113 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.864(5) . ?
Cu1 N6 1.865(6) . ?
Cu2 Cu6 3.0117(12) 4_576 ?
Cu2 N4 1.866(5) . ?
Cu2 N5 1.860(6) . ?
Cu3 Cu4 2.7954(12) 4_576 ?
Cu3 N2 1.870(5) . ?
Cu3 N3 1.863(5) . ?
Cu4 Cu3 2.7955(12) 4_575 ?
Cu4 N7 1.856(5) . ?
Cu4 N12 1.851(5) . ?
Cu5 N10 1.873(5) . ?
Cu5 N11 1.865(5) . ?
Cu6 Cu2 3.0117(12) 4_575 ?
Cu6 N8 1.846(5) . ?
Cu6 N9 1.855(6) . ?
S1 C9 1.724(6) . ?
S1 C12 1.727(6) . ?
S2 C29 1.721(7) . ?
S2 C32 1.729(7) . ?
S3 C49 1.726(7) . ?
S3 C52 1.725(7) . ?
N1 N2 1.380(7) . ?
N1 C3 1.339(8) . ?
N2 C5 1.333(8) . ?
N3 N4 1.381(7) . ?
N3 C23 1.333(8) . ?
N4 C25 1.328(8) . ?
N5 N6 1.370(7) . ?
N5 C43 1.347(9) . ?
N6 C45 1.353(8) . ?
N7 N8 1.393(7) . ?
N7 C16 1.339(8) . ?
N8 C18 1.344(8) . ?
N9 N10 1.376(7) . ?
N9 C36 1.346(8) . ?
N10 C38 1.336(8) . ?
N11 N12 1.376(7) . ?
N11 C58 1.347(7) . ?
N12 C56 1.347(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.522(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.499(9) . ?
C3 C4 1.384(9) . ?
C4 C5 1.394(9) . ?
C4 C8 1.504(8) . ?
C5 C6 1.499(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.512(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(9) . ?
C9 C10 1.350(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.421(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.348(9) . ?
C12 C13 1.527(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C17 1.498(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.491(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.487(10) . ?
C16 C17 1.396(10) . ?
C17 C18 1.391(10) . ?
C18 C19 1.487(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.535(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.518(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.502(9) . ?
C23 C24 1.400(9) . ?
C24 C25 1.409(9) . ?
C24 C28 1.503(9) . ?
C25 C26 1.496(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.513(9) . ?
C29 C30 1.347(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.426(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.348(9) . ?
C32 C33 1.510(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C37 1.499(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.532(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.492(9) . ?
C36 C37 1.400(9) . ?
C37 C38 1.386(9) . ?
C38 C39 1.511(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.524(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.513(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.505(11) . ?
C43 C44 1.406(10) . ?
C44 C45 1.385(10) . ?
C44 C48 1.504(9) . ?
C45 C46 1.485(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.512(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.520(9) . ?
C49 C50 1.347(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.435(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.347(9) . ?
C52 C53 1.508(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.500(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.534(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.495(9) . ?
C56 C57 1.396(9) . ?
C57 C58 1.381(9) . ?
C58 C59 1.509(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.528(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Cu7 Cu12 3.0510(12) 4_576 ?
Cu7 N13 1.869(5) . ?
Cu7 N18 1.871(5) . ?
Cu8 N16 1.852(5) . ?
Cu8 N17 1.834(5) . ?
Cu9 Cu11 2.9406(12) 4_576 ?
Cu9 N14 1.865(5) . ?
Cu9 N15 1.874(5) . ?
Cu10 N19 1.872(6) . ?
Cu10 N24 1.854(6) . ?
Cu11 Cu9 2.9406(12) 4_575 ?
Cu11 N22 1.863(5) . ?
Cu11 N23 1.867(5) . ?
Cu12 Cu7 3.0509(12) 4_575 ?
Cu12 N20 1.848(5) . ?
Cu12 N21 1.855(5) . ?
S4 C69 1.719(7) . ?
S4 C72 1.736(7) . ?
S5 C109 1.725(6) . ?
S5 C112 1.730(6) . ?
S6 C89 1.717(7) . ?
S6 C92 1.719(6) . ?
N13 N14 1.387(7) . ?
N13 C63 1.335(8) . ?
N14 C65 1.332(8) . ?
N15 N16 1.371(7) . ?
N15 C103 1.336(8) . ?
N16 C105 1.347(8) . ?
N17 N18 1.369(7) . ?
N17 C85 1.353(8) . ?
N18 C83 1.353(8) . ?
N19 N20 1.384(7) . ?
N19 C78 1.339(8) . ?
N20 C76 1.344(8) . ?
N21 N22 1.379(7) . ?
N21 C118 1.339(8) . ?
N22 C116 1.331(8) . ?
N23 N24 1.371(7) . ?
N23 C96 1.336(8) . ?
N24 C98 1.350(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C62 1.506(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.515(9) . ?
C63 C64 1.381(9) . ?
C64 C65 1.397(9) . ?
C64 C68 1.508(8) . ?
C65 C66 1.498(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.523(11) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.519(9) . ?
C69 C70 1.348(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.425(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.346(10) . ?
C72 C73 1.512(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C77 1.505(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C75 1.540(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.487(10) . ?
C76 C77 1.400(9) . ?
C77 C78 1.396(10) . ?
C78 C79 1.498(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.508(12) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.523(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.495(9) . ?
C83 C84 1.394(9) . ?
C84 C85 1.395(9) . ?
C84 C88 1.503(9) . ?
C85 C86 1.494(9) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.508(11) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.515(9) . ?
C89 C90 1.359(9) . ?
C90 H90 0.9300 . ?
C90 C91 1.429(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.331(9) . ?
C92 C93 1.523(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C97 1.491(9) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C94 C95 1.531(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.486(9) . ?
C96 C97 1.397(9) . ?
C97 C98 1.395(10) . ?
C98 C99 1.497(9) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.507(10) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 C102 1.504(10) . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C102 C103 1.502(9) . ?
C103 C104 1.395(9) . ?
C104 C105 1.403(9) . ?
C104 C108 1.505(8) . ?
C105 C106 1.490(9) . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C106 C107 1.498(11) . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C107 H10M 0.9600 . ?
C108 H10N 0.9700 . ?
C108 H10O 0.9700 . ?
C108 C109 1.508(8) . ?
C109 C110 1.358(9) . ?
C110 H110 0.9300 . ?
C110 C111 1.433(9) . ?
C111 H111 0.9300 . ?
C111 C112 1.352(8) . ?
C112 C113 1.515(8) . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C113 C117 1.509(8) . ?
C114 H11C 0.9600 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 C115 1.510(10) . ?
C115 H11F 0.9700 . ?
C115 H11G 0.9700 . ?
C115 C116 1.501(9) . ?
C116 C117 1.398(9) . ?
C117 C118 1.396(8) . ?
C118 C119 1.496(9) . ?
C119 H11H 0.9700 . ?
C119 H11I 0.9700 . ?
C119 C120 1.509(10) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
Cl1 C04G 1.772(11) . ?
Cl2 C04G 1.747(10) . ?
C04G H04A 0.9700 . ?
C04G H04B 0.9700 . ?
Cl3 C0AA 1.842(8) . ?
Cl4 C0AA 1.709(8) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?

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 Cu1 N6 173.1(2) . . ?
N4 Cu2 Cu6 92.25(16) . 4_576 ?
N5 Cu2 Cu6 93.78(18) . 4_576 ?
N5 Cu2 N4 173.9(2) . . ?
N2 Cu3 Cu4 93.32(16) . 4_576 ?
N3 Cu3 Cu4 92.56(16) . 4_576 ?
N3 Cu3 N2 173.9(2) . . ?
N7 Cu4 Cu3 93.72(16) . 4_575 ?
N12 Cu4 Cu3 95.41(16) . 4_575 ?
N12 Cu4 N7 170.8(2) . . ?
N11 Cu5 N10 175.7(2) . . ?
N8 Cu6 Cu2 96.22(15) . 4_575 ?
N8 Cu6 N9 172.1(2) . . ?
N9 Cu6 Cu2 91.58(17) . 4_575 ?
C9 S1 C12 92.2(3) . . ?
C29 S2 C32 92.4(3) . . ?
C52 S3 C49 92.1(3) . . ?
N2 N1 Cu1 121.7(4) . . ?
C3 N1 Cu1 130.4(5) . . ?
C3 N1 N2 107.6(5) . . ?
N1 N2 Cu3 117.6(4) . . ?
C5 N2 Cu3 134.1(4) . . ?
C5 N2 N1 108.2(5) . . ?
N4 N3 Cu3 118.9(4) . . ?
C23 N3 Cu3 131.8(4) . . ?
C23 N3 N4 108.1(5) . . ?
N3 N4 Cu2 122.1(4) . . ?
C25 N4 Cu2 128.9(4) . . ?
C25 N4 N3 109.0(5) . . ?
N6 N5 Cu2 116.5(4) . . ?
C43 N5 Cu2 134.4(5) . . ?
C43 N5 N6 108.7(6) . . ?
N5 N6 Cu1 119.3(4) . . ?
C45 N6 Cu1 129.5(5) . . ?
C45 N6 N5 108.3(5) . . ?
N8 N7 Cu4 118.7(4) . . ?
C16 N7 Cu4 132.6(5) . . ?
C16 N7 N8 108.1(5) . . ?
N7 N8 Cu6 121.4(4) . . ?
C18 N8 Cu6 130.4(5) . . ?
C18 N8 N7 108.0(5) . . ?
N10 N9 Cu6 119.3(4) . . ?
C36 N9 Cu6 132.0(4) . . ?
C36 N9 N10 108.3(5) . . ?
N9 N10 Cu5 118.0(4) . . ?
C38 N10 Cu5 133.0(4) . . ?
C38 N10 N9 108.0(5) . . ?
N12 N11 Cu5 121.1(4) . . ?
C58 N11 Cu5 131.1(4) . . ?
C58 N11 N12 107.8(5) . . ?
N11 N12 Cu4 118.8(4) . . ?
C56 N12 Cu4 133.1(5) . . ?
C56 N12 N11 107.8(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N1 C3 C2 119.7(6) . . ?
N1 C3 C4 109.9(5) . . ?
C4 C3 C2 130.4(6) . . ?
C3 C4 C5 104.8(5) . . ?
C3 C4 C8 126.1(6) . . ?
C5 C4 C8 129.1(6) . . ?
N2 C5 C4 109.5(6) . . ?
N2 C5 C6 119.8(6) . . ?
C4 C5 C6 130.7(6) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C5 C6 C7 115.8(6) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.3 . . ?
C4 C8 H8B 108.3 . . ?
C4 C8 C9 115.9(5) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 S1 119.9(5) . . ?
C10 C9 S1 110.8(5) . . ?
C10 C9 C8 129.3(6) . . ?
C9 C10 H10 123.5 . . ?
C9 C10 C11 113.0(6) . . ?
C11 C10 H10 123.5 . . ?
C10 C11 H11 123.2 . . ?
C12 C11 C10 113.6(6) . . ?
C12 C11 H11 123.2 . . ?
C11 C12 S1 110.5(5) . . ?
C11 C12 C13 130.1(6) . . ?
C13 C12 S1 119.4(5) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C17 C13 C12 114.0(5) . . ?
C17 C13 H13A 108.8 . . ?
C17 C13 H13B 108.8 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.4(6) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N7 C16 C15 119.5(6) . . ?
N7 C16 C17 109.1(6) . . ?
C17 C16 C15 131.3(6) . . ?
C16 C17 C13 128.1(7) . . ?
C18 C17 C13 125.9(7) . . ?
C18 C17 C16 105.8(6) . . ?
N8 C18 C17 109.1(6) . . ?
N8 C18 C19 120.4(6) . . ?
C17 C18 C19 130.5(6) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.8(6) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.6(6) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N3 C23 C22 121.5(6) . . ?
N3 C23 C24 109.3(6) . . ?
C24 C23 C22 129.2(6) . . ?
C23 C24 C25 104.9(6) . . ?
C23 C24 C28 127.1(6) . . ?
C25 C24 C28 128.0(6) . . ?
N4 C25 C24 108.7(6) . . ?
N4 C25 C26 120.8(6) . . ?
C24 C25 C26 130.5(6) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.6(6) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.6 . . ?
C24 C28 H28B 108.6 . . ?
C24 C28 C29 114.7(5) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 S2 119.9(5) . . ?
C30 C29 S2 110.9(5) . . ?
C30 C29 C28 129.2(6) . . ?
C29 C30 H30 123.6 . . ?
C29 C30 C31 112.9(6) . . ?
C31 C30 H30 123.6 . . ?
C30 C31 H31 123.2 . . ?
C32 C31 C30 113.7(6) . . ?
C32 C31 H31 123.2 . . ?
C31 C32 S2 110.1(5) . . ?
C31 C32 C33 129.4(6) . . ?
C33 C32 S2 120.5(5) . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C37 C33 C32 114.4(5) . . ?
C37 C33 H33A 108.7 . . ?
C37 C33 H33B 108.7 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.5(6) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N9 C36 C35 121.6(6) . . ?
N9 C36 C37 108.8(6) . . ?
C37 C36 C35 129.3(6) . . ?
C36 C37 C33 127.1(6) . . ?
C38 C37 C33 127.9(6) . . ?
C38 C37 C36 105.0(6) . . ?
N10 C38 C37 109.9(6) . . ?
N10 C38 C39 122.1(6) . . ?
C37 C38 C39 127.9(6) . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 C40 111.5(6) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.4(7) . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
N5 C43 C42 122.6(7) . . ?
N5 C43 C44 108.2(6) . . ?
C44 C43 C42 129.1(7) . . ?
C43 C44 C48 126.6(7) . . ?
C45 C44 C43 105.9(6) . . ?
C45 C44 C48 127.2(6) . . ?
N6 C45 C44 108.9(6) . . ?
N6 C45 C46 121.9(6) . . ?
C44 C45 C46 129.2(6) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 113.1(6) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 108.8 . . ?
C44 C48 H48B 108.8 . . ?
C44 C48 C49 113.6(5) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 S3 119.9(5) . . ?
C50 C49 S3 111.0(5) . . ?
C50 C49 C48 129.1(6) . . ?
C49 C50 H50 123.5 . . ?
C49 C50 C51 113.0(6) . . ?
C51 C50 H50 123.5 . . ?
C50 C51 H51 123.6 . . ?
C52 C51 C50 112.8(6) . . ?
C52 C51 H51 123.6 . . ?
C51 C52 S3 111.1(5) . . ?
C51 C52 C53 129.0(6) . . ?
C53 C52 S3 119.6(5) . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C57 C53 C52 115.5(5) . . ?
C57 C53 H53A 108.4 . . ?
C57 C53 H53B 108.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113.0(6) . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
N12 C56 C55 120.5(6) . . ?
N12 C56 C57 109.6(6) . . ?
C57 C56 C55 129.9(6) . . ?
C56 C57 C53 127.0(6) . . ?
C58 C57 C53 128.3(6) . . ?
C58 C57 C56 104.7(5) . . ?
N11 C58 C57 110.1(5) . . ?
N11 C58 C59 119.3(6) . . ?
C57 C58 C59 130.6(6) . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 112.2(6) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 Cu7 Cu12 110.92(16) . 4_576 ?
N13 Cu7 N18 173.7(2) . . ?
N18 Cu7 Cu12 75.07(15) . 4_576 ?
N17 Cu8 N16 174.7(2) . . ?
N14 Cu9 Cu11 96.70(15) . 4_576 ?
N14 Cu9 N15 171.0(2) . . ?
N15 Cu9 Cu11 92.19(16) . 4_576 ?
N24 Cu10 N19 174.5(2) . . ?
N22 Cu11 Cu9 106.91(15) . 4_575 ?
N22 Cu11 N23 170.8(2) . . ?
N23 Cu11 Cu9 82.10(15) . 4_575 ?
N20 Cu12 Cu7 86.44(16) . 4_575 ?
N20 Cu12 N21 172.1(2) . . ?
N21 Cu12 Cu7 101.30(15) . 4_575 ?
C69 S4 C72 92.5(3) . . ?
C109 S5 C112 92.9(3) . . ?
C89 S6 C92 92.4(3) . . ?
N14 N13 Cu7 115.3(4) . . ?
C63 N13 Cu7 136.1(5) . . ?
C63 N13 N14 106.6(5) . . ?
N13 N14 Cu9 122.8(4) . . ?
C65 N14 Cu9 128.2(4) . . ?
C65 N14 N13 108.8(5) . . ?
N16 N15 Cu9 118.1(4) . . ?
C103 N15 Cu9 132.4(4) . . ?
C103 N15 N16 108.6(5) . . ?
N15 N16 Cu8 117.3(4) . . ?
C105 N16 Cu8 133.8(5) . . ?
C105 N16 N15 108.6(5) . . ?
N18 N17 Cu8 122.8(4) . . ?
C85 N17 Cu8 129.0(4) . . ?
C85 N17 N18 107.6(5) . . ?
N17 N18 Cu7 119.3(4) . . ?
C83 N18 Cu7 131.6(4) . . ?
C83 N18 N17 108.9(5) . . ?
N20 N19 Cu10 118.0(4) . . ?
C78 N19 Cu10 133.1(5) . . ?
C78 N19 N20 108.7(5) . . ?
N19 N20 Cu12 119.5(4) . . ?
C76 N20 Cu12 130.7(4) . . ?
C76 N20 N19 107.6(5) . . ?
N22 N21 Cu12 120.6(4) . . ?
C118 N21 Cu12 131.7(4) . . ?
C118 N21 N22 107.7(5) . . ?
N21 N22 Cu11 117.7(4) . . ?
C116 N22 Cu11 132.5(4) . . ?
C116 N22 N21 108.9(5) . . ?
N24 N23 Cu11 119.9(4) . . ?
C96 N23 Cu11 130.6(4) . . ?
C96 N23 N24 108.9(5) . . ?
N23 N24 Cu10 120.0(4) . . ?
C98 N24 Cu10 132.2(5) . . ?
C98 N24 N23 107.5(5) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C61 C62 H62A 108.3 . . ?
C61 C62 H62B 108.3 . . ?
C61 C62 C63 116.1(6) . . ?
H62A C62 H62B 107.4 . . ?
C63 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
N13 C63 C62 124.2(6) . . ?
N13 C63 C64 110.9(6) . . ?
C64 C63 C62 124.7(6) . . ?
C63 C64 C65 104.5(5) . . ?
C63 C64 C68 128.5(6) . . ?
C65 C64 C68 126.9(6) . . ?
N14 C65 C64 109.2(5) . . ?
N14 C65 C66 121.1(6) . . ?
C64 C65 C66 129.7(6) . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C65 C66 C67 112.2(6) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 108.7 . . ?
C64 C68 H68B 108.7 . . ?
C64 C68 C69 114.4(5) . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C68 C69 S4 121.4(4) . . ?
C70 C69 S4 111.1(5) . . ?
C70 C69 C68 127.5(6) . . ?
C69 C70 H70 123.8 . . ?
C69 C70 C71 112.5(6) . . ?
C71 C70 H70 123.8 . . ?
C70 C71 H71 122.8 . . ?
C72 C71 C70 114.4(6) . . ?
C72 C71 H71 122.8 . . ?
C71 C72 S4 109.6(5) . . ?
C71 C72 C73 129.7(6) . . ?
C73 C72 S4 120.7(5) . . ?
C72 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C77 C73 C72 114.7(6) . . ?
C77 C73 H73A 108.6 . . ?
C77 C73 H73B 108.6 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C74 113.8(6) . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
N20 C76 C75 120.7(6) . . ?
N20 C76 C77 109.4(6) . . ?
C77 C76 C75 129.9(6) . . ?
C76 C77 C73 127.3(6) . . ?
C78 C77 C73 127.6(6) . . ?
C78 C77 C76 105.2(6) . . ?
N19 C78 C77 109.1(6) . . ?
N19 C78 C79 120.3(6) . . ?
C77 C78 C79 130.6(6) . . ?
C78 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
C78 C79 C80 114.1(7) . . ?
H79A C79 H79B 107.6 . . ?
C80 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 C81 111.8(6) . . ?
C83 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
N18 C83 C82 121.0(5) . . ?
N18 C83 C84 108.7(5) . . ?
C84 C83 C82 130.1(6) . . ?
C83 C84 C85 105.3(6) . . ?
C83 C84 C88 127.5(6) . . ?
C85 C84 C88 127.2(6) . . ?
N17 C85 C84 109.5(6) . . ?
N17 C85 C86 120.3(6) . . ?
C84 C85 C86 130.3(6) . . ?
C85 C86 H86A 108.6 . . ?
C85 C86 H86B 108.6 . . ?
C85 C86 C87 114.6(6) . . ?
H86A C86 H86B 107.6 . . ?
C87 C86 H86A 108.6 . . ?
C87 C86 H86B 108.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 108.9 . . ?
C84 C88 H88B 108.9 . . ?
C84 C88 C89 113.3(5) . . ?
H88A C88 H88B 107.7 . . ?
C89 C88 H88A 108.9 . . ?
C89 C88 H88B 108.9 . . ?
C88 C89 S6 120.9(5) . . ?
C90 C89 S6 110.4(5) . . ?
C90 C89 C88 128.5(6) . . ?
C89 C90 H90 123.7 . . ?
C89 C90 C91 112.6(6) . . ?
C91 C90 H90 123.7 . . ?
C90 C91 H91 123.3 . . ?
C92 C91 C90 113.4(6) . . ?
C92 C91 H91 123.3 . . ?
C91 C92 S6 111.1(5) . . ?
C91 C92 C93 128.0(6) . . ?
C93 C92 S6 120.9(5) . . ?
C92 C93 H93A 108.4 . . ?
C92 C93 H93B 108.4 . . ?
H93A C93 H93B 107.4 . . ?
C97 C93 C92 115.6(5) . . ?
C97 C93 H93A 108.4 . . ?
C97 C93 H93B 108.4 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
C94 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 C94 112.6(6) . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
N23 C96 C95 121.4(6) . . ?
N23 C96 C97 109.3(6) . . ?
C97 C96 C95 128.9(6) . . ?
C96 C97 C93 128.0(6) . . ?
C98 C97 C93 127.2(6) . . ?
C98 C97 C96 104.7(6) . . ?
N24 C98 C97 109.5(6) . . ?
N24 C98 C99 121.5(6) . . ?
C97 C98 C99 128.9(6) . . ?
C98 C99 H99A 108.7 . . ?
C98 C99 H99B 108.7 . . ?
C98 C99 C100 114.2(6) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.7 . . ?
C100 C99 H99B 108.7 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
C101 C102 H10G 108.9 . . ?
C101 C102 H10H 108.9 . . ?
H10G C102 H10H 107.7 . . ?
C103 C102 C101 113.5(6) . . ?
C103 C102 H10G 108.9 . . ?
C103 C102 H10H 108.9 . . ?
N15 C103 C102 120.2(6) . . ?
N15 C103 C104 109.2(6) . . ?
C104 C103 C102 130.6(6) . . ?
C103 C104 C105 105.4(5) . . ?
C103 C104 C108 127.9(6) . . ?
C105 C104 C108 126.6(6) . . ?
N16 C105 C104 108.4(6) . . ?
N16 C105 C106 120.5(6) . . ?
C104 C105 C106 131.1(6) . . ?
C105 C106 H10I 108.6 . . ?
C105 C106 H10J 108.6 . . ?
C105 C106 C107 114.6(6) . . ?
H10I C106 H10J 107.6 . . ?
C107 C106 H10I 108.6 . . ?
C107 C106 H10J 108.6 . . ?
C106 C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
C106 C107 H10M 109.5 . . ?
H10K C107 H10L 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C104 C108 H10N 108.5 . . ?
C104 C108 H10O 108.5 . . ?
C104 C108 C109 115.3(5) . . ?
H10N C108 H10O 107.5 . . ?
C109 C108 H10N 108.5 . . ?
C109 C108 H10O 108.5 . . ?
C108 C109 S5 121.4(4) . . ?
C110 C109 S5 110.4(5) . . ?
C110 C109 C108 128.2(6) . . ?
C109 C110 H110 123.5 . . ?
C109 C110 C111 113.0(6) . . ?
C111 C110 H110 123.5 . . ?
C110 C111 H111 123.2 . . ?
C112 C111 C110 113.5(6) . . ?
C112 C111 H111 123.2 . . ?
C111 C112 S5 110.2(5) . . ?
C111 C112 C113 128.0(6) . . ?
C113 C112 S5 121.8(4) . . ?
C112 C113 H11A 108.4 . . ?
C112 C113 H11B 108.4 . . ?
H11A C113 H11B 107.4 . . ?
C117 C113 C112 115.7(5) . . ?
C117 C113 H11A 108.4 . . ?
C117 C113 H11B 108.4 . . ?
H11C C114 H11D 109.5 . . ?
H11C C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C115 C114 H11C 109.5 . . ?
C115 C114 H11D 109.5 . . ?
C115 C114 H11E 109.5 . . ?
C114 C115 H11F 108.5 . . ?
C114 C115 H11G 108.5 . . ?
H11F C115 H11G 107.5 . . ?
C116 C115 C114 115.0(6) . . ?
C116 C115 H11F 108.5 . . ?
C116 C115 H11G 108.5 . . ?
N22 C116 C115 120.7(6) . . ?
N22 C116 C117 109.0(5) . . ?
C117 C116 C115 130.3(6) . . ?
C116 C117 C113 127.7(6) . . ?
C118 C117 C113 127.3(6) . . ?
C118 C117 C116 105.0(5) . . ?
N21 C118 C117 109.4(5) . . ?
N21 C118 C119 121.2(5) . . ?
C117 C118 C119 129.4(6) . . ?
C118 C119 H11H 108.9 . . ?
C118 C119 H11I 108.9 . . ?
C118 C119 C120 113.2(6) . . ?
H11H C119 H11I 107.7 . . ?
C120 C119 H11H 108.9 . . ?
C120 C119 H11I 108.9 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Cl1 C04G H04A 109.2 . . ?
Cl1 C04G H04B 109.2 . . ?
Cl2 C04G Cl1 111.9(6) . . ?
Cl2 C04G H04A 109.2 . . ?
Cl2 C04G H04B 109.2 . . ?
H04A C04G H04B 107.9 . . ?
Cl3 C0AA H0AA 110.5 . . ?
Cl3 C0AA H0AB 110.5 . . ?
Cl4 C0AA Cl3 106.2(5) . . ?
Cl4 C0AA H0AA 110.5 . . ?
Cl4 C0AA H0AB 110.5 . . ?
H0AA C0AA H0AB 108.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.487 0.234 0.944 7.3 0.4 ?
2 0.487 0.266 0.444 7.3 0.4 ?
3 0.513 0.734 0.556 7.3 0.4 ?
4 0.513 0.766 0.056 7.3 0.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
