# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2a
_audit_block_doi                 10.5517/ccdc.csd.cc1mdr0s
_database_code_depnum_ccdc_archive 'CCDC 1501795'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201608609 2016
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_2a                  
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Cu1 Check
RESPONSE: Cu1 locates at the center of Cu12 cuboctahedral cage, which checkcif is not programmed to analyse.
;
_vrf_PLAT602_2a                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Attempt to model solvent molecules failed. SQUEEZE program was applied.
;
# Added during the CSD deposition process: Wednesday 31 August 2016 09:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H120 Cu13 F6 N6 O8 P S12'
_chemical_formula_weight         2529.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   33.833(3)
_cell_length_b                   18.7022(13)
_cell_length_c                   36.604(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.9078(15)
_cell_angle_gamma                90
_cell_volume                     21488(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9074
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             10272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.818
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56429
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18790
_reflns_number_gt                8579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

SQUEEZE program is applied due to the failure on modelling 
of residual electron densities in void space.

# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.424  0.250       636       160 ' '
   2  0.000  0.576  0.750       635       160 ' '
   3  0.195  0.300  0.467        10         2 ' '
   4  0.195  0.700  0.967        11         2 ' '
   5  0.228  0.182  0.499        12         4 ' '
   6  0.228  0.818  0.999        11         3 ' '
   7  0.276  0.691  0.004        14         4 ' '
   8  0.276  0.309  0.504        13         4 ' '
   9  0.500  0.924  0.250       636       160 ' '
  10  0.500  0.076  0.750       635       160 ' '
  11  0.308  0.810  0.036         9         2 ' '
  12  0.308  0.190  0.536         9         2 ' '
  13  0.695  0.800  0.467        10         2 ' '
  14  0.695  0.200  0.967        11         2 ' '
  15  0.728  0.682  0.499        12         4 ' '
  16  0.728  0.318  0.999        11         3 ' '
  17  0.776  0.191  0.004        14         4 ' '
  18  0.776  0.809  0.504        13         4 ' '
  19  0.808  0.310  0.036         9         2 ' '
  20  0.808  0.690  0.536         9         2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+959.7495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18790
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     1856
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.1473
_refine_ls_wR_factor_ref         0.3241
_refine_ls_wR_factor_gt          0.3014
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2678(5) 0.2878(11) 0.2496(4) 0.074(4) Uani 1 1 d . U . . .
C2 C 0.2530(7) 0.3092(12) 0.3102(5) 0.096(5) Uani 1 1 d . U . . .
H2A H 0.2724 0.3100 0.3382 0.115 Uiso 1 1 calc R U . . .
H2B H 0.2476 0.3593 0.3008 0.115 Uiso 1 1 calc R U . . .
C3 C 0.2136(7) 0.2761(14) 0.3068(6) 0.114(7) Uani 1 1 d . U . . .
H3A H 0.2191 0.2263 0.3166 0.137 Uiso 1 1 calc R U . . .
H3B H 0.1944 0.2745 0.2787 0.137 Uiso 1 1 calc R U . . .
C4 C 0.1913(10) 0.3171(18) 0.3306(9) 0.159(11) Uani 1 1 d . U . . .
H4A H 0.2096 0.3146 0.3589 0.191 Uiso 1 1 calc R U . . .
H4B H 0.1888 0.3680 0.3227 0.191 Uiso 1 1 calc R U . . .
C5 C 0.1492(11) 0.290(2) 0.3254(11) 0.211(16) Uani 1 1 d . U . . .
H5A H 0.1374 0.3190 0.3413 0.317 Uiso 1 1 calc R U . . .
H5B H 0.1306 0.2938 0.2976 0.317 Uiso 1 1 calc R U . . .
H5C H 0.1514 0.2403 0.3339 0.317 Uiso 1 1 calc R U . . .
C6 C 0.3007(6) 0.2113(11) 0.3067(5) 0.088(5) Uani 1 1 d . U . . .
H6A H 0.2998 0.1753 0.2865 0.106 Uiso 1 1 calc R U . . .
H6B H 0.2890 0.1887 0.3249 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3477(6) 0.2314(12) 0.3300(5) 0.101(6) Uani 1 1 d . U . . .
H7A H 0.3601 0.2518 0.3117 0.121 Uiso 1 1 calc R U . . .
H7B H 0.3489 0.2685 0.3497 0.121 Uiso 1 1 calc R U . . .
C8 C 0.3731(8) 0.1697(15) 0.3502(8) 0.138(9) Uani 1 1 d . U . . .
H8A H 0.3715 0.1330 0.3302 0.166 Uiso 1 1 calc R U . . .
H8B H 0.3598 0.1490 0.3678 0.166 Uiso 1 1 calc R U . . .
C9 C 0.4195(8) 0.1836(16) 0.3744(8) 0.168(12) Uani 1 1 d D U . . .
H9A H 0.4346 0.1940 0.3568 0.253 Uiso 1 1 calc R U . . .
H9B H 0.4320 0.1412 0.3903 0.253 Uiso 1 1 calc R U . . .
H9C H 0.4220 0.2245 0.3918 0.253 Uiso 1 1 calc R U . . .
C10 C 0.3076(6) 0.2385(12) 0.0901(5) 0.087(4) Uani 1 1 d . U . . .
C11 C 0.3515(9) 0.1349(15) 0.0854(7) 0.160(8) Uani 1 1 d D U . . .
H11A H 0.3717 0.1492 0.1119 0.192 Uiso 1 1 calc R U . . .
H11B H 0.3682 0.1260 0.0686 0.192 Uiso 1 1 calc R U . . .
C12 C 0.3289(13) 0.0657(17) 0.0890(7) 0.251(14) Uani 1 1 d D U . . .
H12A H 0.3499 0.0276 0.1012 0.301 Uiso 1 1 calc R U . . .
H12B H 0.3118 0.0738 0.1054 0.301 Uiso 1 1 calc R U . . .
C13 C 0.3000(14) 0.044(2) 0.0472(10) 0.34(2) Uani 1 1 d D U . . .
H13A H 0.3146 0.0520 0.0286 0.411 Uiso 1 1 calc R U . . .
H13B H 0.2734 0.0727 0.0383 0.411 Uiso 1 1 calc R U . . .
C14 C 0.2899(13) -0.0366(19) 0.0493(12) 0.40(2) Uani 1 1 d D U . . .
H14A H 0.2714 -0.0533 0.0232 0.594 Uiso 1 1 calc R U . . .
H14B H 0.3165 -0.0639 0.0583 0.594 Uiso 1 1 calc R U . . .
H14C H 0.2755 -0.0433 0.0679 0.594 Uiso 1 1 calc R U . . .
C15 C 0.3133(8) 0.2075(14) 0.0254(6) 0.132(8) Uani 1 1 d D U . . .
H15A H 0.2852 0.2306 0.0126 0.158 Uiso 1 1 calc R U . . .
H15B H 0.3130 0.1617 0.0117 0.158 Uiso 1 1 calc R U . . .
C16 C 0.3484(10) 0.2566(18) 0.0221(8) 0.189(12) Uani 1 1 d D U . . .
H16A H 0.3549 0.2931 0.0431 0.226 Uiso 1 1 calc R U . . .
H16B H 0.3745 0.2273 0.0280 0.226 Uiso 1 1 calc R U . . .
C17 C 0.3406(10) 0.2961(18) -0.0167(8) 0.188(12) Uani 1 1 d D U . . .
H17A H 0.3372 0.2601 -0.0375 0.225 Uiso 1 1 calc R U . . .
H17B H 0.3663 0.3247 -0.0137 0.225 Uiso 1 1 calc R U . . .
C18 C 0.3016(8) 0.3460(14) -0.0308(7) 0.140(9) Uani 1 1 d D U . . .
H18A H 0.2786 0.3248 -0.0242 0.210 Uiso 1 1 calc R U . . .
H18B H 0.2920 0.3525 -0.0593 0.210 Uiso 1 1 calc R U . . .
H18C H 0.3094 0.3925 -0.0177 0.210 Uiso 1 1 calc R U . . .
C19 C 0.1711(8) 0.4725(13) 0.0866(6) 0.110(5) Uani 1 1 d . U . . .
C20 C 0.1008(18) 0.536(3) 0.078(2) 0.129(9) Uani 0.5 1 d D U P A 1
H20A H 0.1131 0.5577 0.1043 0.155 Uiso 0.5 1 calc R U P A 1
H20B H 0.0845 0.5733 0.0588 0.155 Uiso 0.5 1 calc R U P A 1
C21 C 0.0718(19) 0.473(3) 0.0776(15) 0.175(11) Uani 0.5 1 d D U P A 1
H21A H 0.0897 0.4350 0.0949 0.209 Uiso 0.5 1 calc R U P A 1
H21B H 0.0599 0.4530 0.0505 0.209 Uiso 0.5 1 calc R U P A 1
C22 C 0.035(2) 0.488(3) 0.091(2) 0.187(11) Uani 0.5 1 d D U P A 1
H22A H 0.0451 0.5078 0.1179 0.224 Uiso 0.5 1 calc R U P A 1
H22B H 0.0147 0.5235 0.0730 0.224 Uiso 0.5 1 calc R U P A 1
C23 C 0.0123(12) 0.416(3) 0.0890(14) 0.206(14) Uani 0.5 1 d D U P A 1
H23A H -0.0120 0.4224 0.0972 0.308 Uiso 0.5 1 calc R U P A 1
H23B H 0.0022 0.3976 0.0620 0.308 Uiso 0.5 1 calc R U P A 1
H23C H 0.0324 0.3820 0.1067 0.308 Uiso 0.5 1 calc R U P A 1
C24 C 0.1104(15) 0.512(3) 0.0202(12) 0.131(9) Uani 0.5 1 d D U P A 1
H24A H 0.0854 0.5443 0.0139 0.158 Uiso 0.5 1 calc R U P A 1
H24B H 0.1277 0.5251 0.0046 0.158 Uiso 0.5 1 calc R U P A 1
C25 C 0.0987(12) 0.432(2) 0.0177(13) 0.155(9) Uani 0.5 1 d D U P A 1
H25A H 0.1146 0.4049 0.0045 0.185 Uiso 0.5 1 calc R U P A 1
H25B H 0.1053 0.4119 0.0444 0.185 Uiso 0.5 1 calc R U P A 1
C26 C 0.0505(11) 0.428(3) -0.0064(15) 0.177(10) Uani 0.5 1 d D U P A 1
H26A H 0.0404 0.4732 -0.0214 0.212 Uiso 0.5 1 calc R U P A 1
H26B H 0.0345 0.4207 0.0111 0.212 Uiso 0.5 1 calc R U P A 1
C27 C 0.0444(17) 0.364(2) -0.0347(9) 0.185(13) Uani 0.5 1 d D U P A 1
H27A H 0.0141 0.3592 -0.0510 0.278 Uiso 0.5 1 calc R U P A 1
H27B H 0.0606 0.3728 -0.0516 0.278 Uiso 0.5 1 calc R U P A 1
H27C H 0.0547 0.3207 -0.0193 0.278 Uiso 0.5 1 calc R U P A 1
C20B C 0.0957(19) 0.510(3) 0.0807(19) 0.129(10) Uani 0.5 1 d D U P B 2
H20C H 0.1095 0.5302 0.1074 0.155 Uiso 0.5 1 calc R U P B 2
H20D H 0.0744 0.5453 0.0652 0.155 Uiso 0.5 1 calc R U P B 2
C21B C 0.070(2) 0.444(3) 0.085(2) 0.175(11) Uani 0.5 1 d D U P B 2
H21C H 0.0520 0.4239 0.0594 0.209 Uiso 0.5 1 calc R U P B 2
H21D H 0.0890 0.4063 0.1017 0.209 Uiso 0.5 1 calc R U P B 2
C22B C 0.044(2) 0.483(4) 0.106(2) 0.187(11) Uani 0.5 1 d D U P B 2
H22C H 0.0650 0.4948 0.1326 0.224 Uiso 0.5 1 calc R U P B 2
H22D H 0.0353 0.5287 0.0920 0.224 Uiso 0.5 1 calc R U P B 2
C23B C 0.0051(16) 0.452(3) 0.1117(18) 0.206(14) Uani 0.5 1 d D U P B 2
H23D H -0.0057 0.4866 0.1258 0.308 Uiso 0.5 1 calc R U P B 2
H23E H -0.0171 0.4417 0.0860 0.308 Uiso 0.5 1 calc R U P B 2
H23F H 0.0129 0.4075 0.1271 0.308 Uiso 0.5 1 calc R U P B 2
C24B C 0.1290(16) 0.527(3) 0.0205(13) 0.136(9) Uani 0.5 1 d D U P B 2
H24C H 0.1299 0.5800 0.0178 0.163 Uiso 0.5 1 calc R U P B 2
H24D H 0.1535 0.5063 0.0157 0.163 Uiso 0.5 1 calc R U P B 2
C25B C 0.0868(13) 0.497(3) -0.0089(15) 0.155(9) Uani 0.5 1 d D U P B 2
H25C H 0.0787 0.5214 -0.0347 0.185 Uiso 0.5 1 calc R U P B 2
H25D H 0.0636 0.5039 0.0012 0.185 Uiso 0.5 1 calc R U P B 2
C26B C 0.0948(18) 0.417(2) -0.0129(17) 0.177(10) Uani 0.5 1 d D U P B 2
H26C H 0.0933 0.3893 0.0096 0.212 Uiso 0.5 1 calc R U P B 2
H26D H 0.1229 0.4089 -0.0148 0.212 Uiso 0.5 1 calc R U P B 2
C27B C 0.0579(18) 0.397(3) -0.0516(16) 0.185(13) Uani 0.5 1 d D U P B 2
H27D H 0.0597 0.3465 -0.0573 0.278 Uiso 0.5 1 calc R U P B 2
H27E H 0.0306 0.4069 -0.0489 0.278 Uiso 0.5 1 calc R U P B 2
H27F H 0.0600 0.4262 -0.0732 0.278 Uiso 0.5 1 calc R U P B 2
C28 C 0.3104(7) 0.5932(11) 0.2500(5) 0.093(4) Uani 1 1 d . U . . .
C29 C 0.2899(7) 0.6216(12) 0.3056(5) 0.098(5) Uani 1 1 d . U . . .
H29A H 0.2608 0.6245 0.2854 0.118 Uiso 1 1 calc R U . . .
H29B H 0.2951 0.6657 0.3217 0.118 Uiso 1 1 calc R U . . .
C30 C 0.2927(6) 0.5588(11) 0.3313(5) 0.095(5) Uani 1 1 d D U . . .
H30A H 0.3219 0.5555 0.3514 0.114 Uiso 1 1 calc R U . . .
H30B H 0.2871 0.5147 0.3152 0.114 Uiso 1 1 calc R U . . .
C31 C 0.2607(7) 0.5641(13) 0.3518(7) 0.127(7) Uani 1 1 d D U . . .
H31A H 0.2656 0.6090 0.3672 0.152 Uiso 1 1 calc R U . . .
H31B H 0.2314 0.5655 0.3317 0.152 Uiso 1 1 calc R U . . .
C32 C 0.2652(9) 0.5001(14) 0.3792(7) 0.155(10) Uani 1 1 d D U . . .
H32A H 0.2950 0.4958 0.3973 0.232 Uiso 1 1 calc R U . . .
H32B H 0.2566 0.4563 0.3635 0.232 Uiso 1 1 calc R U . . .
H32C H 0.2470 0.5073 0.3944 0.232 Uiso 1 1 calc R U . . .
C33 C 0.3638(7) 0.6480(14) 0.3092(6) 0.113(6) Uani 1 1 d . U . . .
H33A H 0.3853 0.6216 0.3020 0.136 Uiso 1 1 calc R U . . .
H33B H 0.3703 0.6396 0.3375 0.136 Uiso 1 1 calc R U . . .
C34 C 0.3685(9) 0.7284(15) 0.3028(7) 0.142(8) Uani 1 1 d . U . . .
H34A H 0.3480 0.7557 0.3109 0.171 Uiso 1 1 calc R U . . .
H34B H 0.3619 0.7378 0.2745 0.171 Uiso 1 1 calc R U . . .
C35 C 0.4150(11) 0.7532(19) 0.3275(10) 0.199(14) Uani 1 1 d D U . . .
H35A H 0.4227 0.7458 0.3561 0.239 Uiso 1 1 calc R U . . .
H35B H 0.4363 0.7301 0.3189 0.239 Uiso 1 1 calc R U . . .
C36 C 0.4082(13) 0.8325(18) 0.3159(12) 0.29(3) Uani 1 1 d D U . . .
H36A H 0.3837 0.8509 0.3211 0.435 Uiso 1 1 calc R U . . .
H36B H 0.4029 0.8375 0.2878 0.435 Uiso 1 1 calc R U . . .
H36C H 0.4337 0.8597 0.3314 0.435 Uiso 1 1 calc R U . . .
C37 C 0.3512(8) 0.5606(13) 0.0899(6) 0.112(6) Uani 1 1 d . U . . .
C38 C 0.4052(9) 0.6489(14) 0.0888(6) 0.120(6) Uani 1 1 d . U . . .
H38A H 0.4237 0.6498 0.0733 0.144 Uiso 1 1 calc R U . . .
H38B H 0.4226 0.6315 0.1155 0.144 Uiso 1 1 calc R U . . .
C39 C 0.3917(11) 0.7220(15) 0.0921(8) 0.146(8) Uani 1 1 d . U . . .
H39A H 0.3728 0.7218 0.1072 0.175 Uiso 1 1 calc R U . . .
H39B H 0.3754 0.7410 0.0655 0.175 Uiso 1 1 calc R U . . .
C40 C 0.4282(12) 0.7685(18) 0.1118(10) 0.179(11) Uani 1 1 d . U . . .
H40A H 0.4491 0.7625 0.0989 0.215 Uiso 1 1 calc R U . . .
H40B H 0.4422 0.7527 0.1395 0.215 Uiso 1 1 calc R U . . .
C41 C 0.4178(14) 0.845(2) 0.1116(13) 0.248(18) Uani 1 1 d . U . . .
H41A H 0.4084 0.8638 0.0846 0.372 Uiso 1 1 calc R U . . .
H41B H 0.4432 0.8717 0.1283 0.372 Uiso 1 1 calc R U . . .
H41C H 0.3950 0.8517 0.1217 0.372 Uiso 1 1 calc R U . . .
C42 C 0.359(3) 0.589(7) 0.0271(7) 0.133(10) Uani 0.5 1 d D U P C 1
H42A H 0.3646 0.6344 0.0158 0.160 Uiso 0.5 1 calc R U P C 1
H42B H 0.3278 0.5800 0.0149 0.160 Uiso 0.5 1 calc R U P C 1
C43 C 0.383(2) 0.528(5) 0.0170(17) 0.163(11) Uani 0.5 1 d D U P C 1
H43A H 0.4141 0.5323 0.0320 0.196 Uiso 0.5 1 calc R U P C 1
H43B H 0.3735 0.4809 0.0235 0.196 Uiso 0.5 1 calc R U P C 1
C44 C 0.373(2) 0.533(3) -0.0276(16) 0.169(10) Uani 0.5 1 d D U P C 1
H44A H 0.3427 0.5239 -0.0431 0.203 Uiso 0.5 1 calc R U P C 1
H44B H 0.3813 0.5800 -0.0348 0.203 Uiso 0.5 1 calc R U P C 1
C45 C 0.401(2) 0.473(3) -0.034(2) 0.191(12) Uani 0.5 1 d D U P C 1
H45A H 0.3978 0.4706 -0.0613 0.287 Uiso 0.5 1 calc R U P C 1
H45B H 0.4313 0.4825 -0.0174 0.287 Uiso 0.5 1 calc R U P C 1
H45C H 0.3930 0.4269 -0.0256 0.287 Uiso 0.5 1 calc R U P C 1
C42B C 0.353(3) 0.596(7) 0.0266(7) 0.129(9) Uani 0.5 1 d D U P C 2
H42C H 0.3516 0.6438 0.0149 0.154 Uiso 0.5 1 calc R U P C 2
H42D H 0.3240 0.5741 0.0165 0.154 Uiso 0.5 1 calc R U P C 2
C43B C 0.3856(16) 0.547(4) 0.018(2) 0.163(11) Uani 0.5 1 d D U P C 2
H43C H 0.3761 0.5024 0.0268 0.196 Uiso 0.5 1 calc R U P C 2
H43D H 0.3706 0.5469 -0.0106 0.196 Uiso 0.5 1 calc R U P C 2
C44B C 0.4276(17) 0.517(2) 0.0180(19) 0.169(10) Uani 0.5 1 d D U P C 2
H44C H 0.4222 0.4854 -0.0052 0.203 Uiso 0.5 1 calc R U P C 2
H44D H 0.4424 0.4883 0.0421 0.203 Uiso 0.5 1 calc R U P C 2
C45B C 0.4546(17) 0.582(3) 0.0162(17) 0.191(12) Uani 0.5 1 d D U P C 2
H45D H 0.4820 0.5660 0.0159 0.287 Uiso 0.5 1 calc R U P C 2
H45E H 0.4394 0.6095 -0.0078 0.287 Uiso 0.5 1 calc R U P C 2
H45F H 0.4594 0.6124 0.0393 0.287 Uiso 0.5 1 calc R U P C 2
C46 C 0.4340(6) 0.3748(13) 0.2508(5) 0.094(4) Uani 1 1 d . U . . .
C47 C 0.4688(7) 0.3047(14) 0.3110(6) 0.114(6) Uani 1 1 d . U . . .
H47A H 0.4410 0.2800 0.3037 0.136 Uiso 1 1 calc R U . . .
H47B H 0.4786 0.3172 0.3393 0.136 Uiso 1 1 calc R U . . .
C48 C 0.5024(7) 0.2516(16) 0.3042(7) 0.134(7) Uani 1 1 d . U . . .
H48A H 0.4927 0.2381 0.2761 0.161 Uiso 1 1 calc R U . . .
H48B H 0.5304 0.2756 0.3117 0.161 Uiso 1 1 calc R U . . .
C49 C 0.5067(11) 0.1826(19) 0.3303(10) 0.192(12) Uani 1 1 d D U . . .
H49A H 0.5171 0.1952 0.3586 0.230 Uiso 1 1 calc R U . . .
H49B H 0.4789 0.1580 0.3230 0.230 Uiso 1 1 calc R U . . .
C50 C 0.5391(12) 0.135(2) 0.3215(12) 0.245(19) Uani 1 1 d D U . . .
H50A H 0.5474 0.1576 0.3012 0.367 Uiso 1 1 calc R U . . .
H50B H 0.5263 0.0882 0.3120 0.367 Uiso 1 1 calc R U . . .
H50C H 0.5644 0.1285 0.3455 0.367 Uiso 1 1 calc R U . . .
C51 C 0.4905(7) 0.4310(14) 0.3082(6) 0.118(6) Uani 1 1 d . U . . .
H51A H 0.4947 0.4631 0.2885 0.141 Uiso 1 1 calc R U . . .
H51B H 0.5187 0.4123 0.3254 0.141 Uiso 1 1 calc R U . . .
C52 C 0.4719(7) 0.4725(15) 0.3325(6) 0.127(7) Uani 1 1 d . U . . .
H52A H 0.4677 0.4403 0.3522 0.152 Uiso 1 1 calc R U . . .
H52B H 0.4435 0.4907 0.3153 0.152 Uiso 1 1 calc R U . . .
C53 C 0.4992(8) 0.5338(16) 0.3531(7) 0.138(8) Uani 1 1 d . U . . .
H53A H 0.5023 0.5674 0.3334 0.165 Uiso 1 1 calc R U . . .
H53B H 0.5279 0.5161 0.3696 0.165 Uiso 1 1 calc R U . . .
C54 C 0.4798(9) 0.574(2) 0.3795(9) 0.205(15) Uani 1 1 d . U . . .
H54A H 0.4821 0.5436 0.4021 0.307 Uiso 1 1 calc R U . . .
H54B H 0.4497 0.5841 0.3642 0.307 Uiso 1 1 calc R U . . .
H54C H 0.4952 0.6185 0.3888 0.307 Uiso 1 1 calc R U . . .
C55 C 0.2184(5) 0.2896(11) 0.1299(5) 0.082(4) Uani 1 1 d D U . . .
C56 C 0.1842(6) 0.2622(11) 0.1138(5) 0.088(5) Uani 1 1 d D U . . .
C57 C 0.1422(8) 0.2280(17) 0.0958(6) 0.113(6) Uani 1 1 d . U . . .
C58 C 0.0718(9) 0.246(2) 0.0558(9) 0.212(16) Uani 1 1 d D U . . .
H58A H 0.0641 0.2502 0.0272 0.318 Uiso 1 1 calc R U . . .
H58B H 0.0503 0.2704 0.0633 0.318 Uiso 1 1 calc R U . . .
H58C H 0.0731 0.1956 0.0631 0.318 Uiso 1 1 calc R U . . .
C59 C 0.2624(7) 0.5903(10) 0.1291(5) 0.106(4) Uani 1 1 d D U . . .
C60 C 0.2435(7) 0.6403(10) 0.1091(6) 0.130(7) Uani 1 1 d D U . . .
C61 C 0.2100(15) 0.6875(17) 0.0807(8) 0.179(17) Uani 0.5 1 d D U P D 1
C62 C 0.189(2) 0.816(2) 0.0738(17) 0.176(15) Uani 0.5 1 d D U P D 1
H62A H 0.1935 0.8586 0.0902 0.264 Uiso 0.5 1 calc R U P D 1
H62B H 0.1996 0.8239 0.0527 0.264 Uiso 0.5 1 calc R U P D 1
H62C H 0.1584 0.8046 0.0624 0.264 Uiso 0.5 1 calc R U P D 1
C61B C 0.2360(13) 0.7106(15) 0.0870(10) 0.127(10) Uani 0.5 1 d D U P D 2
C62B C 0.168(2) 0.773(3) 0.0615(16) 0.176(15) Uani 0.5 1 d D U P D 2
H62D H 0.1435 0.7843 0.0682 0.264 Uiso 0.5 1 calc R U P D 2
H62E H 0.1819 0.8177 0.0584 0.264 Uiso 0.5 1 calc R U P D 2
H62F H 0.1590 0.7461 0.0368 0.264 Uiso 0.5 1 calc R U P D 2
C63 C 0.3442(6) 0.4189(11) 0.2707(4) 0.077(4) Uani 1 1 d . U . . .
C64 C 0.3568(6) 0.4162(11) 0.3056(4) 0.081(5) Uani 1 1 d D U . . .
C65 C 0.3668(9) 0.402(3) 0.3485(6) 0.115(6) Uani 0.5 1 d D U P E 1
C66 C 0.4240(13) 0.3779(17) 0.4055(5) 0.152(11) Uani 0.5 1 d D U P E 1
H66A H 0.4002 0.3917 0.4132 0.229 Uiso 0.5 1 calc R U P E 1
H66B H 0.4474 0.4121 0.4165 0.229 Uiso 0.5 1 calc R U P E 1
H66C H 0.4339 0.3300 0.4156 0.229 Uiso 0.5 1 calc R U P E 1
C65B C 0.3773(11) 0.416(2) 0.3497(5) 0.115(6) Uani 0.5 1 d D U P E 2
C66B C 0.4017(17) 0.491(3) 0.4059(8) 0.152(11) Uani 0.5 1 d D U P E 2
H66D H 0.3890 0.4501 0.4142 0.229 Uiso 0.5 1 calc R U P E 2
H66E H 0.3880 0.5352 0.4095 0.229 Uiso 0.5 1 calc R U P E 2
H66F H 0.4322 0.4931 0.4219 0.229 Uiso 0.5 1 calc R U P E 2
C67 C 0.3843(6) 0.3737(12) 0.1305(5) 0.098(4) Uani 1 1 d D U . . .
C68 C 0.4067(5) 0.3615(13) 0.1121(5) 0.099(5) Uani 1 1 d D U . . .
C69 C 0.4448(11) 0.355(3) 0.1005(12) 0.145(11) Uani 0.5 1 d D U P F 1
C70 C 0.4621(12) 0.383(3) 0.0444(10) 0.179(12) Uani 0.5 1 d D U P F 1
H70A H 0.4548 0.4159 0.0218 0.268 Uiso 0.5 1 calc R U P F 1
H70B H 0.4923 0.3893 0.0611 0.268 Uiso 0.5 1 calc R U P F 1
H70C H 0.4569 0.3339 0.0350 0.268 Uiso 0.5 1 calc R U P F 1
C69B C 0.4354(10) 0.3350(19) 0.0920(10) 0.101(8) Uani 0.5 1 d D U P F 2
C70B C 0.4591(18) 0.260(3) 0.0559(17) 0.179(12) Uani 0.5 1 d D U P F 2
H70D H 0.4572 0.2129 0.0441 0.268 Uiso 0.5 1 calc R U P F 2
H70E H 0.4515 0.2968 0.0351 0.268 Uiso 0.5 1 calc R U P F 2
H70F H 0.4882 0.2687 0.0745 0.268 Uiso 0.5 1 calc R U P F 2
Cu1 Cu 0.30299(7) 0.41916(13) 0.16546(5) 0.0687(6) Uani 1 1 d . U . . .
Cu2 Cu 0.28046(7) 0.28204(13) 0.16375(5) 0.0729(6) Uani 1 1 d . U . . .
Cu3 Cu 0.22831(7) 0.37993(14) 0.16520(6) 0.0790(7) Uani 1 1 d . U . . .
Cu4 Cu 0.24673(8) 0.35996(14) 0.10335(5) 0.0802(7) Uani 1 1 d . U . . .
Cu5 Cu 0.33996(7) 0.34237(13) 0.22876(5) 0.0685(6) Uani 1 1 d . U . . .
Cu6 Cu 0.28535(7) 0.43931(13) 0.22908(5) 0.0757(7) Uani 1 1 d . U . . .
Cu7 Cu 0.24793(8) 0.52048(14) 0.16427(6) 0.0904(8) Uani 1 1 d . U . . .
Cu8 Cu 0.26722(9) 0.49838(15) 0.10180(6) 0.0987(9) Uani 1 1 d . U . . .
Cu9 Cu 0.32251(8) 0.40021(15) 0.10316(6) 0.0871(8) Uani 1 1 d . U . . .
Cu10 Cu 0.36044(7) 0.32326(14) 0.16590(5) 0.0781(7) Uani 1 1 d . U . . .
Cu11 Cu 0.35948(8) 0.47569(14) 0.22971(5) 0.0800(7) Uani 1 1 d . U . . .
Cu12 Cu 0.32029(10) 0.55647(15) 0.16495(6) 0.0985(9) Uani 1 1 d . U . . .
Cu13 Cu 0.37907(8) 0.45377(15) 0.16567(6) 0.0889(8) Uani 1 1 d . U . . .
F1 F 0.0253(7) 0.7590(13) -0.0414(5) 0.204(6) Uani 1 1 d . U . . .
F2 F 0.0886(7) 0.7031(13) 0.0416(5) 0.213(6) Uani 1 1 d . U . . .
F3 F 0.0251(13) 0.654(2) -0.0036(10) 0.215(9) Uani 0.6 1 d . U P G 1
F4 F 0.0198(12) 0.777(2) 0.0132(8) 0.197(8) Uani 0.6 1 d . U P G 1
F5 F 0.0761(13) 0.818(2) -0.0001(10) 0.214(9) Uani 0.6 1 d . U P G 1
F6 F 0.0852(12) 0.692(3) -0.0195(8) 0.200(8) Uani 0.6 1 d . U P G 1
F3B F 0.056(2) 0.6575(15) -0.0176(13) 0.196(9) Uani 0.4 1 d D U P G 2
F4B F 0.0200(14) 0.699(3) 0.0150(13) 0.208(9) Uani 0.4 1 d D U P G 2
F5B F 0.0574(19) 0.7989(15) 0.0283(11) 0.208(9) Uani 0.4 1 d D U P G 2
F6B F 0.0909(12) 0.770(3) -0.0090(13) 0.186(9) Uani 0.4 1 d D U P G 2
N1 N 0.2732(5) 0.2708(9) 0.2871(4) 0.082(4) Uani 1 1 d . U . . .
N2 N 0.3215(6) 0.1930(11) 0.0685(4) 0.118(5) Uani 1 1 d . U . . .
N3 N 0.1369(19) 0.505(6) 0.0653(12) 0.127(5) Uani 0.5 1 d D U P A 1
N3B N 0.1307(18) 0.507(5) 0.0625(13) 0.127(5) Uani 0.5 1 d D U P B 2
N4 N 0.3207(5) 0.6182(10) 0.2860(4) 0.100(4) Uani 1 1 d . U . . .
N5 N 0.3712(7) 0.5984(11) 0.0708(5) 0.119(5) Uani 1 1 d D U . . .
N6 N 0.4628(5) 0.3706(12) 0.2878(4) 0.111(5) Uani 1 1 d . U . . .
O1 O 0.1355(5) 0.1695(11) 0.0990(4) 0.126(6) Uani 1 1 d . U . . .
O2 O 0.1124(5) 0.2786(11) 0.0757(5) 0.142(6) Uani 1 1 d . U . . .
O3 O 0.2114(11) 0.7567(13) 0.0975(12) 0.117(12) Uani 0.5 1 d D U P D 1
O4 O 0.203(2) 0.682(3) 0.0458(10) 0.27(3) Uani 0.5 1 d D U P D 1
O5 O 0.3391(12) 0.400(4) 0.3621(13) 0.107(14) Uani 0.5 1 d D U P E 1
O6 O 0.4101(7) 0.3778(14) 0.3635(5) 0.079(6) Uani 0.5 1 d D U P E 1
O7 O 0.4534(14) 0.294(2) 0.0979(12) 0.156(13) Uani 0.5 1 d D U P F 1
O8 O 0.4363(13) 0.400(2) 0.0669(12) 0.176(14) Uani 0.5 1 d D U P F 1
O3B O 0.1980(12) 0.7313(19) 0.0924(10) 0.122(10) Uani 0.5 1 d D U P D 2
O4B O 0.2489(18) 0.732(3) 0.0622(14) 0.22(2) Uani 0.5 1 d D U P D 2
O5B O 0.3532(13) 0.408(4) 0.3670(13) 0.111(11) Uani 0.5 1 d D U P E 2
O6B O 0.3957(11) 0.483(2) 0.3653(7) 0.136(10) Uani 0.5 1 d D U P E 2
O7B O 0.4649(10) 0.3692(19) 0.0917(8) 0.113(9) Uani 0.5 1 d D U P F 2
O8B O 0.4300(14) 0.2645(19) 0.0763(14) 0.173(16) Uani 0.5 1 d D U P F 2
P1 P 0.0535(4) 0.7336(8) -0.0003(3) 0.184(4) Uani 1 1 d D U . . .
S1 S 0.29798(15) 0.2452(3) 0.22714(12) 0.0779(13) Uani 1 1 d . U . . .
S2 S 0.23361(16) 0.3584(3) 0.22825(13) 0.0862(15) Uani 1 1 d . U . . .
S3 S 0.32308(18) 0.2193(3) 0.14004(13) 0.0882(15) Uani 1 1 d . U . . .
S4 S 0.27956(18) 0.3091(3) 0.06635(12) 0.0895(15) Uani 1 1 d . U . . .
S5 S 0.18129(18) 0.4700(4) 0.13790(14) 0.1051(18) Uani 1 1 d . U . . .
S6 S 0.2035(2) 0.4459(4) 0.06507(13) 0.1081(19) Uani 1 1 d . U . . .
S7 S 0.26055(18) 0.5534(3) 0.22773(14) 0.0950(16) Uani 1 1 d . U . . .
S8 S 0.3480(2) 0.5965(3) 0.22849(14) 0.1046(18) Uani 1 1 d . U . . .
S9 S 0.3105(2) 0.5031(4) 0.06615(14) 0.116(2) Uani 1 1 d . U . . .
S10 S 0.3738(2) 0.5673(4) 0.14194(15) 0.117(2) Uani 1 1 d . U . . .
S11 S 0.42664(17) 0.4578(4) 0.22902(13) 0.1024(18) Uani 1 1 d . U . . .
S12 S 0.40440(17) 0.3001(4) 0.22964(13) 0.0954(16) Uani 1 1 d . 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
C1 N1 1.353(19) . ?
C1 S1 1.726(18) . ?
C1 S2 1.738(19) . ?
C2 C3 1.43(3) . ?
C2 N1 1.46(2) . ?
C3 C4 1.55(3) . ?
C4 C5 1.45(4) . ?
C6 N1 1.45(2) . ?
C6 C7 1.54(2) . ?
C7 C8 1.46(3) . ?
C8 C9 1.51(3) . ?
C10 N2 1.36(2) . ?
C10 S4 1.67(2) . ?
C10 S3 1.741(18) . ?
C11 N2 1.46(3) . ?
C11 C12 1.533(10) . ?
C12 C13 1.530(10) . ?
C13 C14 1.557(10) . ?
C15 N2 1.52(2) . ?
C15 C16 1.543(10) . ?
C16 C17 1.534(10) . ?
C17 C18 1.540(10) . ?
C19 N3 1.29(6) . ?
C19 N3B 1.47(6) . ?
C19 S6 1.65(2) . ?
C19 S5 1.78(2) . ?
C20 C21 1.538(10) . ?
C20 N3 1.56(2) . ?
C21 C22 1.539(10) . ?
C22 C23 1.539(10) . ?
C24 C25 1.543(10) . ?
C24 N3 1.56(2) . ?
C25 C26 1.538(10) . ?
C26 C27 1.544(10) . ?
C20B C21B 1.540(10) . ?
C20B N3B 1.56(2) . ?
C21B C22B 1.540(10) . ?
C22B C23B 1.538(10) . ?
C24B C25B 1.539(10) . ?
C24B N3B 1.56(2) . ?
C25B C26B 1.540(10) . ?
C26B C27B 1.545(10) . ?
C28 N4 1.32(2) . ?
C28 S8 1.73(2) . ?
C28 S7 1.74(2) . ?
C29 N4 1.47(2) . ?
C29 C30 1.48(3) . ?
C30 C31 1.535(10) . ?
C31 C32 1.534(10) . ?
C33 N4 1.49(3) . ?
C33 C34 1.54(3) . ?
C34 C35 1.57(4) . ?
C35 C36 1.537(10) . ?
C37 N5 1.34(3) . ?
C37 S9 1.71(2) . ?
C37 S10 1.77(2) . ?
C38 N5 1.44(3) . ?
C38 C39 1.46(3) . ?
C39 C40 1.46(4) . ?
C40 C41 1.48(4) . ?
C42 N5 1.50(3) . ?
C42 C43 1.544(10) . ?
C43 C44 1.541(10) . ?
C44 C45 1.540(10) . ?
C42B N5 1.50(3) . ?
C42B C43B 1.544(10) . ?
C43B C44B 1.538(10) . ?
C44B C45B 1.544(10) . ?
C46 N6 1.34(2) . ?
C46 S11 1.72(2) . ?
C46 S12 1.73(2) . ?
C47 N6 1.47(3) . ?
C47 C48 1.60(3) . ?
C48 C49 1.58(4) . ?
C49 C50 1.540(10) . ?
C51 N6 1.48(3) . ?
C51 C52 1.48(3) . ?
C52 C53 1.49(3) . ?
C53 C54 1.55(4) . ?
C55 C56 1.201(10) . ?
C55 Cu2 2.006(17) . ?
C55 Cu4 2.072(18) . ?
C55 Cu3 2.076(19) . ?
C56 C57 1.47(3) . ?
C57 O1 1.13(3) . ?
C57 O2 1.38(3) . ?
C58 O2 1.43(3) . ?
C59 C60 1.213(7) . ?
C59 Cu12 2.010(19) . ?
C59 Cu7 2.018(19) . ?
C59 Cu8 2.03(2) . ?
C60 C61 1.506(9) . ?
C60 C61B 1.515(9) . ?
C61 O4 1.211(10) . ?
C61 O3 1.426(10) . ?
C62 O3 1.432(10) . ?
C61B O4B 1.212(14) . ?
C61B O3B 1.424(14) . ?
C62B O3B 1.434(14) . ?
C63 C64 1.187(19) . ?
C63 Cu6 2.042(17) . ?
C63 Cu11 2.056(17) . ?
C63 Cu5 2.066(18) . ?
C64 C65 1.500(10) . ?
C64 C65B 1.500(10) . ?
C65 O5 1.213(10) . ?
C65 O6 1.435(10) . ?
C66 O6 1.430(10) . ?
C65B O5B 1.215(10) . ?
C65B O6B 1.429(10) . ?
C66B O6B 1.432(10) . ?
C67 C68 1.208(8) . ?
C67 Cu10 2.001(18) . ?
C67 Cu9 2.014(18) . ?
C67 Cu13 2.03(2) . ?
C68 C69B 1.504(13) . ?
C68 C69 1.508(9) . ?
C69 O7 1.196(10) . ?
C69 O8 1.423(10) . ?
C70 O8 1.438(10) . ?
C69B O7B 1.190(14) . ?
C69B O8B 1.422(14) . ?
C70B O8B 1.444(14) . ?
Cu1 Cu4 2.605(3) . ?
Cu1 Cu5 2.614(3) . ?
Cu1 Cu9 2.624(3) . ?
Cu1 Cu3 2.628(3) . ?
Cu1 Cu12 2.635(4) . ?
Cu1 Cu11 2.636(3) . ?
Cu1 Cu6 2.638(3) . ?
Cu1 Cu10 2.640(3) . ?
Cu1 Cu8 2.643(3) . ?
Cu1 Cu7 2.646(3) . ?
Cu1 Cu13 2.651(3) . ?
Cu1 Cu2 2.669(3) . ?
Cu2 S3 2.268(6) . ?
Cu2 S1 2.277(4) . ?
Cu2 Cu4 2.536(3) . ?
Cu2 Cu3 2.557(3) . ?
Cu2 Cu5 2.723(3) . ?
Cu2 Cu10 2.786(3) . ?
Cu3 S5 2.276(6) . ?
Cu3 S2 2.283(5) . ?
Cu3 Cu4 2.590(3) . ?
Cu3 Cu6 2.656(3) . ?
Cu3 Cu7 2.714(4) . ?
Cu4 S4 2.257(6) . ?
Cu4 S6 2.271(6) . ?
Cu4 Cu9 2.675(4) . ?
Cu4 Cu8 2.686(4) . ?
Cu5 S1 2.294(6) . ?
Cu5 S12 2.308(6) . ?
Cu5 Cu11 2.576(3) . ?
Cu5 Cu6 2.592(3) . ?
Cu5 Cu10 2.663(3) . ?
Cu6 S7 2.287(6) . ?
Cu6 S2 2.306(6) . ?
Cu6 Cu11 2.590(3) . ?
Cu6 Cu7 2.701(3) . ?
Cu7 S7 2.284(5) . ?
Cu7 S5 2.299(7) . ?
Cu7 Cu12 2.530(4) . ?
Cu7 Cu8 2.634(3) . ?
Cu8 S6 2.292(7) . ?
Cu8 S9 2.298(7) . ?
Cu8 Cu12 2.579(3) . ?
Cu8 Cu9 2.608(4) . ?
Cu9 S9 2.301(7) . ?
Cu9 S4 2.317(6) . ?
Cu9 Cu13 2.575(3) . ?
Cu9 Cu10 2.606(3) . ?
Cu10 S12 2.292(5) . ?
Cu10 S3 2.320(6) . ?
Cu10 Cu13 2.522(4) . ?
Cu11 S8 2.290(7) . ?
Cu11 S11 2.306(6) . ?
Cu11 Cu13 2.695(3) . ?
Cu11 Cu12 2.704(3) . ?
Cu12 S10 2.273(7) . ?
Cu12 S8 2.285(5) . ?
Cu12 Cu13 2.758(4) . ?
Cu13 S10 2.276(7) . ?
Cu13 S11 2.278(5) . ?
F1 P1 1.526(19) . ?
F2 P1 1.65(2) . ?
F3 P1 1.75(4) . ?
F4 P1 1.62(3) . ?
F5 P1 1.75(4) . ?
F6 P1 1.68(4) . ?
F3B P1 1.573(10) . ?
F4B P1 1.580(10) . ?
F5B P1 1.581(10) . ?
F6B P1 1.572(10) . ?

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 C1 S1 119.7(15) . . ?
N1 C1 S2 116.7(14) . . ?
S1 C1 S2 123.3(10) . . ?
C3 C2 N1 111.1(18) . . ?
C2 C3 C4 112(2) . . ?
C5 C4 C3 115(3) . . ?
N1 C6 C7 115.1(17) . . ?
C8 C7 C6 112.2(19) . . ?
C7 C8 C9 117(2) . . ?
N2 C10 S4 116.4(14) . . ?
N2 C10 S3 116.5(16) . . ?
S4 C10 S3 126.9(13) . . ?
N2 C11 C12 112(2) . . ?
C13 C12 C11 106.9(9) . . ?
C12 C13 C14 106.0(9) . . ?
N2 C15 C16 109.9(18) . . ?
C17 C16 C15 119(2) . . ?
C16 C17 C18 116(2) . . ?
N3 C19 S6 118(3) . . ?
N3B C19 S6 119(2) . . ?
N3 C19 S5 115(3) . . ?
N3B C19 S5 115(2) . . ?
S6 C19 S5 126.6(14) . . ?
C21 C20 N3 106(5) . . ?
C20 C21 C22 117(4) . . ?
C23 C22 C21 105.3(9) . . ?
C25 C24 N3 91(5) . . ?
C26 C25 C24 105.7(9) . . ?
C25 C26 C27 105.5(9) . . ?
C21B C20B N3B 124(6) . . ?
C22B C21B C20B 97(4) . . ?
C23B C22B C21B 125(6) . . ?
C25B C24B N3B 106(4) . . ?
C24B C25B C26B 105.9(9) . . ?
C25B C26B C27B 102(4) . . ?
N4 C28 S8 118.6(17) . . ?
N4 C28 S7 117.8(17) . . ?
S8 C28 S7 123.5(11) . . ?
N4 C29 C30 112.6(17) . . ?
C29 C30 C31 111.7(17) . . ?
C32 C31 C30 110.7(18) . . ?
N4 C33 C34 114(2) . . ?
C33 C34 C35 110(2) . . ?
C36 C35 C34 96(3) . . ?
N5 C37 S9 122.2(16) . . ?
N5 C37 S10 115.0(18) . . ?
S9 C37 S10 122.4(13) . . ?
N5 C38 C39 115(3) . . ?
C38 C39 C40 111(3) . . ?
C39 C40 C41 115(4) . . ?
N5 C42 C43 112(4) . . ?
C44 C43 C42 106(4) . . ?
C45 C44 C43 102(5) . . ?
N5 C42B C43B 101(4) . . ?
C44B C43B C42B 162(7) . . ?
C43B C44B C45B 105.4(9) . . ?
N6 C46 S11 116.4(18) . . ?
N6 C46 S12 119.2(19) . . ?
S11 C46 S12 124.3(11) . . ?
N6 C47 C48 112.5(18) . . ?
C49 C48 C47 109(2) . . ?
C50 C49 C48 105(3) . . ?
N6 C51 C52 111.9(18) . . ?
C51 C52 C53 113(2) . . ?
C52 C53 C54 111(2) . . ?
C56 C55 Cu2 150.3(18) . . ?
C56 C55 Cu4 124.7(15) . . ?
Cu2 C55 Cu4 76.9(6) . . ?
C56 C55 Cu3 123.8(17) . . ?
Cu2 C55 Cu3 77.5(6) . . ?
Cu4 C55 Cu3 77.3(7) . . ?
C55 C56 C57 177(2) . . ?
O1 C57 O2 126(3) . . ?
O1 C57 C56 125(3) . . ?
O2 C57 C56 109(2) . . ?
C60 C59 Cu12 143.5(18) . . ?
C60 C59 Cu7 133.2(19) . . ?
Cu12 C59 Cu7 77.8(6) . . ?
C60 C59 Cu8 118.5(16) . . ?
Cu12 C59 Cu8 79.4(7) . . ?
Cu7 C59 Cu8 81.3(7) . . ?
C59 C60 C61 164(2) . . ?
C59 C60 C61B 160(2) . . ?
O4 C61 O3 120(4) . . ?
O4 C61 C60 119(3) . . ?
O3 C61 C60 109.7(10) . . ?
O4B C61B O3B 128(3) . . ?
O4B C61B C60 130(4) . . ?
O3B C61B C60 98(2) . . ?
C64 C63 Cu6 132.0(16) . . ?
C64 C63 Cu11 136.2(17) . . ?
Cu6 C63 Cu11 78.4(6) . . ?
C64 C63 Cu5 131.9(18) . . ?
Cu6 C63 Cu5 78.2(6) . . ?
Cu11 C63 Cu5 77.4(6) . . ?
C63 C64 C65 170(3) . . ?
C63 C64 C65B 174(2) . . ?
O5 C65 O6 132(3) . . ?
O5 C65 C64 122(3) . . ?
O6 C65 C64 104.8(16) . . ?
O5B C65B O6B 100(4) . . ?
O5B C65B C64 115(3) . . ?
O6B C65B C64 113(2) . . ?
C68 C67 Cu10 140(2) . . ?
C68 C67 Cu9 121.3(15) . . ?
Cu10 C67 Cu9 81.0(6) . . ?
C68 C67 Cu13 135.7(19) . . ?
Cu10 C67 Cu13 77.5(6) . . ?
Cu9 C67 Cu13 79.2(7) . . ?
C67 C68 C69B 171(3) . . ?
C67 C68 C69 162(2) . . ?
O7 C69 O8 118(4) . . ?
O7 C69 C68 111(4) . . ?
O8 C69 C68 106(3) . . ?
O7B C69B O8B 118(3) . . ?
O7B C69B C68 122(3) . . ?
O8B C69B C68 120(3) . . ?
Cu4 Cu1 Cu5 119.48(11) . . ?
Cu4 Cu1 Cu9 61.52(8) . . ?
Cu5 Cu1 Cu9 120.25(11) . . ?
Cu4 Cu1 Cu3 59.32(8) . . ?
Cu5 Cu1 Cu3 89.50(9) . . ?
Cu9 Cu1 Cu3 120.84(10) . . ?
Cu4 Cu1 Cu12 119.98(10) . . ?
Cu5 Cu1 Cu12 120.50(10) . . ?
Cu9 Cu1 Cu12 89.82(10) . . ?
Cu3 Cu1 Cu12 119.19(12) . . ?
Cu4 Cu1 Cu11 178.13(12) . . ?
Cu5 Cu1 Cu11 58.78(8) . . ?
Cu9 Cu1 Cu11 119.72(11) . . ?
Cu3 Cu1 Cu11 119.43(9) . . ?
Cu12 Cu1 Cu11 61.74(9) . . ?
Cu4 Cu1 Cu6 119.92(11) . . ?
Cu5 Cu1 Cu6 59.14(8) . . ?
Cu9 Cu1 Cu6 178.55(12) . . ?
Cu3 Cu1 Cu6 60.60(8) . . ?
Cu12 Cu1 Cu6 89.49(10) . . ?
Cu11 Cu1 Cu6 58.84(8) . . ?
Cu4 Cu1 Cu10 90.76(10) . . ?
Cu5 Cu1 Cu10 60.90(8) . . ?
Cu9 Cu1 Cu10 59.35(8) . . ?
Cu3 Cu1 Cu10 121.01(12) . . ?
Cu12 Cu1 Cu10 119.80(12) . . ?
Cu11 Cu1 Cu10 88.85(10) . . ?
Cu6 Cu1 Cu10 120.01(10) . . ?
Cu4 Cu1 Cu8 61.56(9) . . ?
Cu5 Cu1 Cu8 178.71(13) . . ?
Cu9 Cu1 Cu8 59.36(9) . . ?
Cu3 Cu1 Cu8 91.72(10) . . ?
Cu12 Cu1 Cu8 58.49(9) . . ?
Cu11 Cu1 Cu8 120.19(12) . . ?
Cu6 Cu1 Cu8 121.21(12) . . ?
Cu10 Cu1 Cu8 118.69(10) . . ?
Cu4 Cu1 Cu7 90.53(10) . . ?
Cu5 Cu1 Cu7 120.61(10) . . ?
Cu9 Cu1 Cu7 119.09(10) . . ?
Cu3 Cu1 Cu7 61.95(10) . . ?
Cu12 Cu1 Cu7 57.24(10) . . ?
Cu11 Cu1 Cu7 89.95(10) . . ?
Cu6 Cu1 Cu7 61.48(8) . . ?
Cu10 Cu1 Cu7 176.99(13) . . ?
Cu8 Cu1 Cu7 59.74(9) . . ?
Cu4 Cu1 Cu13 119.92(10) . . ?
Cu5 Cu1 Cu13 89.35(9) . . ?
Cu9 Cu1 Cu13 58.44(8) . . ?
Cu3 Cu1 Cu13 177.92(13) . . ?
Cu12 Cu1 Cu13 62.88(11) . . ?
Cu11 Cu1 Cu13 61.28(8) . . ?
Cu6 Cu1 Cu13 120.11(10) . . ?
Cu10 Cu1 Cu13 56.92(9) . . ?
Cu8 Cu1 Cu13 89.45(10) . . ?
Cu7 Cu1 Cu13 120.12(13) . . ?
Cu4 Cu1 Cu2 57.46(8) . . ?
Cu5 Cu1 Cu2 62.03(8) . . ?
Cu9 Cu1 Cu2 90.70(10) . . ?
Cu3 Cu1 Cu2 57.72(9) . . ?
Cu12 Cu1 Cu2 176.51(12) . . ?
Cu11 Cu1 Cu2 120.79(10) . . ?
Cu6 Cu1 Cu2 90.07(9) . . ?
Cu10 Cu1 Cu2 63.30(9) . . ?
Cu8 Cu1 Cu2 119.02(10) . . ?
Cu7 Cu1 Cu2 119.64(11) . . ?
Cu13 Cu1 Cu2 120.20(12) . . ?
C55 Cu2 S3 118.0(5) . . ?
C55 Cu2 S1 117.7(5) . . ?
S3 Cu2 S1 105.8(2) . . ?
C55 Cu2 Cu4 52.7(5) . . ?
S3 Cu2 Cu4 96.17(15) . . ?
S1 Cu2 Cu4 157.49(18) . . ?
C55 Cu2 Cu3 52.5(6) . . ?
S3 Cu2 Cu3 157.03(17) . . ?
S1 Cu2 Cu3 96.60(16) . . ?
Cu4 Cu2 Cu3 61.13(9) . . ?
C55 Cu2 Cu1 99.8(6) . . ?
S3 Cu2 Cu1 106.83(18) . . ?
S1 Cu2 Cu1 107.67(16) . . ?
Cu4 Cu2 Cu1 60.01(8) . . ?
Cu3 Cu2 Cu1 60.32(9) . . ?
C55 Cu2 Cu5 140.6(6) . . ?
S3 Cu2 Cu5 100.41(16) . . ?
S1 Cu2 Cu5 53.73(14) . . ?
Cu4 Cu2 Cu5 117.99(12) . . ?
Cu3 Cu2 Cu5 88.63(9) . . ?
Cu1 Cu2 Cu5 57.99(8) . . ?
C55 Cu2 Cu10 141.3(5) . . ?
S3 Cu2 Cu10 53.47(16) . . ?
S1 Cu2 Cu10 100.03(15) . . ?
Cu4 Cu2 Cu10 88.97(10) . . ?
Cu3 Cu2 Cu10 118.15(12) . . ?
Cu1 Cu2 Cu10 57.84(9) . . ?
Cu5 Cu2 Cu10 57.80(7) . . ?
C55 Cu3 S5 113.9(5) . . ?
C55 Cu3 S2 114.7(5) . . ?
S5 Cu3 S2 110.7(2) . . ?
C55 Cu3 Cu2 50.0(5) . . ?
S5 Cu3 Cu2 153.57(18) . . ?
S2 Cu3 Cu2 95.74(17) . . ?
C55 Cu3 Cu4 51.3(5) . . ?
S5 Cu3 Cu4 94.57(17) . . ?
S2 Cu3 Cu4 154.76(19) . . ?
Cu2 Cu3 Cu4 59.04(8) . . ?
C55 Cu3 Cu1 99.3(5) . . ?
S5 Cu3 Cu1 108.0(2) . . ?
S2 Cu3 Cu1 109.45(15) . . ?
Cu2 Cu3 Cu1 61.96(9) . . ?
Cu4 Cu3 Cu1 59.91(8) . . ?
C55 Cu3 Cu6 141.6(5) . . ?
S5 Cu3 Cu6 103.67(18) . . ?
S2 Cu3 Cu6 55.03(15) . . ?
Cu2 Cu3 Cu6 92.14(10) . . ?
Cu4 Cu3 Cu6 119.81(11) . . ?
Cu1 Cu3 Cu6 59.89(8) . . ?
C55 Cu3 Cu7 139.8(5) . . ?
S5 Cu3 Cu7 53.99(18) . . ?
S2 Cu3 Cu7 104.86(18) . . ?
Cu2 Cu3 Cu7 121.28(12) . . ?
Cu4 Cu3 Cu7 89.37(11) . . ?
Cu1 Cu3 Cu7 59.36(9) . . ?
Cu6 Cu3 Cu7 60.37(8) . . ?
C55 Cu4 S4 115.6(6) . . ?
C55 Cu4 S6 115.8(6) . . ?
S4 Cu4 S6 106.0(2) . . ?
C55 Cu4 Cu2 50.4(5) . . ?
S4 Cu4 Cu2 96.82(16) . . ?
S6 Cu4 Cu2 157.13(19) . . ?
C55 Cu4 Cu3 51.4(5) . . ?
S4 Cu4 Cu3 156.65(17) . . ?
S6 Cu4 Cu3 97.33(18) . . ?
Cu2 Cu4 Cu3 59.84(8) . . ?
C55 Cu4 Cu1 100.1(4) . . ?
S4 Cu4 Cu1 109.86(17) . . ?
S6 Cu4 Cu1 109.28(18) . . ?
Cu2 Cu4 Cu1 62.54(8) . . ?
Cu3 Cu4 Cu1 60.77(8) . . ?
C55 Cu4 Cu9 142.4(5) . . ?
S4 Cu4 Cu9 55.27(16) . . ?
S6 Cu4 Cu9 101.3(2) . . ?
Cu2 Cu4 Cu9 92.52(10) . . ?
Cu3 Cu4 Cu9 120.34(10) . . ?
Cu1 Cu4 Cu9 59.58(8) . . ?
C55 Cu4 Cu8 142.2(5) . . ?
S4 Cu4 Cu8 101.81(18) . . ?
S6 Cu4 Cu8 54.31(18) . . ?
Cu2 Cu4 Cu8 122.44(11) . . ?
Cu3 Cu4 Cu8 91.59(11) . . ?
Cu1 Cu4 Cu8 59.91(8) . . ?
Cu9 Cu4 Cu8 58.22(10) . . ?
C63 Cu5 S1 116.1(5) . . ?
C63 Cu5 S12 115.1(5) . . ?
S1 Cu5 S12 107.5(2) . . ?
C63 Cu5 Cu11 51.1(5) . . ?
S1 Cu5 Cu11 156.98(17) . . ?
S12 Cu5 Cu11 95.48(19) . . ?
C63 Cu5 Cu6 50.5(5) . . ?
S1 Cu5 Cu6 96.82(16) . . ?
S12 Cu5 Cu6 155.6(2) . . ?
Cu11 Cu5 Cu6 60.16(9) . . ?
C63 Cu5 Cu1 99.0(5) . . ?
S1 Cu5 Cu1 108.99(14) . . ?
S12 Cu5 Cu1 109.74(15) . . ?
Cu11 Cu5 Cu1 61.03(8) . . ?
Cu6 Cu5 Cu1 60.89(8) . . ?
C63 Cu5 Cu10 140.1(5) . . ?
S1 Cu5 Cu10 103.27(15) . . ?
S12 Cu5 Cu10 54.35(13) . . ?
Cu11 Cu5 Cu10 89.63(10) . . ?
Cu6 Cu5 Cu10 120.90(10) . . ?
Cu1 Cu5 Cu10 60.04(8) . . ?
C63 Cu5 Cu2 139.5(5) . . ?
S1 Cu5 Cu2 53.15(12) . . ?
S12 Cu5 Cu2 104.87(16) . . ?
Cu11 Cu5 Cu2 121.00(10) . . ?
Cu6 Cu5 Cu2 89.88(9) . . ?
Cu1 Cu5 Cu2 59.98(8) . . ?
Cu10 Cu5 Cu2 62.30(8) . . ?
C63 Cu6 S7 116.0(6) . . ?
C63 Cu6 S2 114.3(6) . . ?
S7 Cu6 S2 110.0(2) . . ?
C63 Cu6 Cu11 51.0(5) . . ?
S7 Cu6 Cu11 95.81(19) . . ?
S2 Cu6 Cu11 154.20(19) . . ?
C63 Cu6 Cu5 51.3(5) . . ?
S7 Cu6 Cu5 155.4(2) . . ?
S2 Cu6 Cu5 94.58(17) . . ?
Cu11 Cu6 Cu5 59.62(9) . . ?
C63 Cu6 Cu1 98.8(5) . . ?
S7 Cu6 Cu1 108.43(16) . . ?
S2 Cu6 Cu1 108.38(15) . . ?
Cu11 Cu6 Cu1 60.54(8) . . ?
Cu5 Cu6 Cu1 59.97(8) . . ?
C63 Cu6 Cu3 139.9(6) . . ?
S7 Cu6 Cu3 103.35(16) . . ?
S2 Cu6 Cu3 54.23(13) . . ?
Cu11 Cu6 Cu3 120.04(10) . . ?
Cu5 Cu6 Cu3 89.35(10) . . ?
Cu1 Cu6 Cu3 59.51(8) . . ?
C63 Cu6 Cu7 140.1(5) . . ?
S7 Cu6 Cu7 53.73(14) . . ?
S2 Cu6 Cu7 104.64(15) . . ?
Cu11 Cu6 Cu7 89.72(10) . . ?
Cu5 Cu6 Cu7 119.37(10) . . ?
Cu1 Cu6 Cu7 59.41(8) . . ?
Cu3 Cu6 Cu7 60.88(9) . . ?
C59 Cu7 S7 118.4(6) . . ?
C59 Cu7 S5 115.6(6) . . ?
S7 Cu7 S5 108.6(2) . . ?
C59 Cu7 Cu12 50.9(6) . . ?
S7 Cu7 Cu12 96.04(19) . . ?
S5 Cu7 Cu12 155.15(18) . . ?
C59 Cu7 Cu8 49.5(6) . . ?
S7 Cu7 Cu8 155.8(2) . . ?
S5 Cu7 Cu8 95.34(17) . . ?
Cu12 Cu7 Cu8 59.87(10) . . ?
C59 Cu7 Cu1 97.9(6) . . ?
S7 Cu7 Cu1 108.25(17) . . ?
S5 Cu7 Cu1 106.68(19) . . ?
Cu12 Cu7 Cu1 61.17(10) . . ?
Cu8 Cu7 Cu1 60.07(9) . . ?
C59 Cu7 Cu6 141.1(6) . . ?
S7 Cu7 Cu6 53.84(16) . . ?
S5 Cu7 Cu6 101.70(18) . . ?
Cu12 Cu7 Cu6 90.35(10) . . ?
Cu8 Cu7 Cu6 119.18(12) . . ?
Cu1 Cu7 Cu6 59.11(8) . . ?
C59 Cu7 Cu3 138.9(6) . . ?
S7 Cu7 Cu3 101.67(19) . . ?
S5 Cu7 Cu3 53.22(17) . . ?
Cu12 Cu7 Cu3 119.85(13) . . ?
Cu8 Cu7 Cu3 90.00(11) . . ?
Cu1 Cu7 Cu3 58.69(9) . . ?
Cu6 Cu7 Cu3 58.75(8) . . ?
C59 Cu8 S6 114.9(7) . . ?
C59 Cu8 S9 115.7(7) . . ?
S6 Cu8 S9 110.0(2) . . ?
C59 Cu8 Cu12 50.0(5) . . ?
S6 Cu8 Cu12 153.4(2) . . ?
S9 Cu8 Cu12 96.59(19) . . ?
C59 Cu8 Cu9 141.0(6) . . ?
S6 Cu8 Cu9 102.8(2) . . ?
S9 Cu8 Cu9 55.51(19) . . ?
Cu12 Cu8 Cu9 91.43(12) . . ?
C59 Cu8 Cu7 49.2(6) . . ?
S6 Cu8 Cu7 95.32(19) . . ?
S9 Cu8 Cu7 154.6(2) . . ?
Cu12 Cu8 Cu7 58.06(10) . . ?
Cu9 Cu8 Cu7 120.13(11) . . ?
C59 Cu8 Cu1 97.8(5) . . ?
S6 Cu8 Cu1 107.35(19) . . ?
S9 Cu8 Cu1 110.1(2) . . ?
Cu12 Cu8 Cu1 60.61(9) . . ?
Cu9 Cu8 Cu1 59.95(9) . . ?
Cu7 Cu8 Cu1 60.19(9) . . ?
C59 Cu8 Cu4 137.6(6) . . ?
S6 Cu8 Cu4 53.58(17) . . ?
S9 Cu8 Cu4 105.9(2) . . ?
Cu12 Cu8 Cu4 119.07(11) . . ?
Cu9 Cu8 Cu4 60.67(10) . . ?
Cu7 Cu8 Cu4 89.04(11) . . ?
Cu1 Cu8 Cu4 58.53(8) . . ?
C67 Cu9 S9 114.9(6) . . ?
C67 Cu9 S4 114.6(7) . . ?
S9 Cu9 S4 109.8(2) . . ?
C67 Cu9 Cu13 50.6(6) . . ?
S9 Cu9 Cu13 96.16(18) . . ?
S4 Cu9 Cu13 154.08(18) . . ?
C67 Cu9 Cu10 49.3(5) . . ?
S9 Cu9 Cu10 154.36(19) . . ?
S4 Cu9 Cu10 95.86(16) . . ?
Cu13 Cu9 Cu10 58.24(9) . . ?
C67 Cu9 Cu8 141.9(6) . . ?
S9 Cu9 Cu8 55.4(2) . . ?
S4 Cu9 Cu8 102.53(18) . . ?
Cu13 Cu9 Cu8 91.90(11) . . ?
Cu10 Cu9 Cu8 121.30(11) . . ?
C67 Cu9 Cu1 98.8(5) . . ?
S9 Cu9 Cu1 110.6(2) . . ?
S4 Cu9 Cu1 107.34(16) . . ?
Cu13 Cu9 Cu1 61.31(8) . . ?
Cu10 Cu9 Cu1 60.64(8) . . ?
Cu8 Cu9 Cu1 60.69(9) . . ?
C67 Cu9 Cu4 138.4(6) . . ?
S9 Cu9 Cu4 106.1(2) . . ?
S4 Cu9 Cu4 53.19(15) . . ?
Cu13 Cu9 Cu4 120.16(10) . . ?
Cu10 Cu9 Cu4 89.98(10) . . ?
Cu8 Cu9 Cu4 61.11(10) . . ?
Cu1 Cu9 Cu4 58.90(8) . . ?
C67 Cu10 S12 118.9(5) . . ?
C67 Cu10 S3 114.9(6) . . ?
S12 Cu10 S3 107.7(2) . . ?
C67 Cu10 Cu13 51.7(6) . . ?
S12 Cu10 Cu13 96.80(19) . . ?
S3 Cu10 Cu13 155.34(16) . . ?
C67 Cu10 Cu9 49.7(5) . . ?
S12 Cu10 Cu9 157.0(2) . . ?
S3 Cu10 Cu9 95.12(15) . . ?
Cu13 Cu10 Cu9 60.27(9) . . ?
C67 Cu10 Cu1 98.6(6) . . ?
S12 Cu10 Cu1 109.35(17) . . ?
S3 Cu10 Cu1 106.21(17) . . ?
Cu13 Cu10 Cu1 61.76(10) . . ?
Cu9 Cu10 Cu1 60.01(9) . . ?
C67 Cu10 Cu5 142.6(6) . . ?
S12 Cu10 Cu5 54.91(14) . . ?
S3 Cu10 Cu5 100.79(15) . . ?
Cu13 Cu10 Cu5 91.08(10) . . ?
Cu9 Cu10 Cu5 119.07(12) . . ?
Cu1 Cu10 Cu5 59.06(8) . . ?
C67 Cu10 Cu2 137.3(5) . . ?
S12 Cu10 Cu2 103.35(16) . . ?
S3 Cu10 Cu2 51.77(15) . . ?
Cu13 Cu10 Cu2 120.60(12) . . ?
Cu9 Cu10 Cu2 88.52(10) . . ?
Cu1 Cu10 Cu2 58.86(8) . . ?
Cu5 Cu10 Cu2 59.90(7) . . ?
C63 Cu11 S8 115.9(6) . . ?
C63 Cu11 S11 116.8(5) . . ?
S8 Cu11 S11 107.7(3) . . ?
C63 Cu11 Cu5 51.5(5) . . ?
S8 Cu11 Cu5 156.0(2) . . ?
S11 Cu11 Cu5 96.2(2) . . ?
C63 Cu11 Cu6 50.5(5) . . ?
S8 Cu11 Cu6 95.9(2) . . ?
S11 Cu11 Cu6 156.4(2) . . ?
Cu5 Cu11 Cu6 60.22(9) . . ?
C63 Cu11 Cu1 98.5(5) . . ?
S8 Cu11 Cu1 108.49(17) . . ?
S11 Cu11 Cu1 108.76(16) . . ?
Cu5 Cu11 Cu1 60.19(8) . . ?
Cu6 Cu11 Cu1 60.62(8) . . ?
C63 Cu11 Cu13 140.1(6) . . ?
S8 Cu11 Cu13 103.19(17) . . ?
S11 Cu11 Cu13 53.51(13) . . ?
Cu5 Cu11 Cu13 89.20(10) . . ?
Cu6 Cu11 Cu13 120.26(10) . . ?
Cu1 Cu11 Cu13 59.65(8) . . ?
C63 Cu11 Cu12 138.9(5) . . ?
S8 Cu11 Cu12 53.68(14) . . ?
S11 Cu11 Cu12 103.55(17) . . ?
Cu5 Cu11 Cu12 119.31(11) . . ?
Cu6 Cu11 Cu12 89.00(10) . . ?
Cu1 Cu11 Cu12 59.13(8) . . ?
Cu13 Cu11 Cu12 61.43(9) . . ?
C59 Cu12 S10 116.6(6) . . ?
C59 Cu12 S8 119.4(6) . . ?
S10 Cu12 S8 105.5(2) . . ?
C59 Cu12 Cu7 51.2(6) . . ?
S10 Cu12 Cu7 157.18(18) . . ?
S8 Cu12 Cu7 97.2(2) . . ?
C59 Cu12 Cu8 50.6(6) . . ?
S10 Cu12 Cu8 95.16(18) . . ?
S8 Cu12 Cu8 159.1(2) . . ?
Cu7 Cu12 Cu8 62.07(10) . . ?
C59 Cu12 Cu1 98.4(6) . . ?
S10 Cu12 Cu1 107.4(2) . . ?
S8 Cu12 Cu1 108.64(19) . . ?
Cu7 Cu12 Cu1 61.59(10) . . ?
Cu8 Cu12 Cu1 60.90(9) . . ?
C59 Cu12 Cu11 142.0(6) . . ?
S10 Cu12 Cu11 100.2(2) . . ?
S8 Cu12 Cu11 53.84(18) . . ?
Cu7 Cu12 Cu11 90.93(11) . . ?
Cu8 Cu12 Cu11 120.00(13) . . ?
Cu1 Cu12 Cu11 59.14(8) . . ?
C59 Cu12 Cu13 138.5(6) . . ?
S10 Cu12 Cu13 52.7(2) . . ?
S8 Cu12 Cu13 101.4(2) . . ?
Cu7 Cu12 Cu13 120.43(13) . . ?
Cu8 Cu12 Cu13 88.49(11) . . ?
Cu1 Cu12 Cu13 58.84(9) . . ?
Cu11 Cu12 Cu13 59.11(9) . . ?
C67 Cu13 S10 117.4(6) . . ?
C67 Cu13 S11 118.4(6) . . ?
S10 Cu13 S11 106.4(3) . . ?
C67 Cu13 Cu10 50.8(6) . . ?
S10 Cu13 Cu10 156.97(18) . . ?
S11 Cu13 Cu10 96.4(2) . . ?
C67 Cu13 Cu9 50.2(5) . . ?
S10 Cu13 Cu9 95.59(17) . . ?
S11 Cu13 Cu9 157.8(2) . . ?
Cu10 Cu13 Cu9 61.49(9) . . ?
C67 Cu13 Cu1 97.6(5) . . ?
S10 Cu13 Cu1 106.8(2) . . ?
S11 Cu13 Cu1 109.11(16) . . ?
Cu10 Cu13 Cu1 61.32(9) . . ?
Cu9 Cu13 Cu1 60.24(8) . . ?
C67 Cu13 Cu11 140.7(6) . . ?
S10 Cu13 Cu11 100.39(19) . . ?
S11 Cu13 Cu11 54.48(15) . . ?
Cu10 Cu13 Cu11 90.08(10) . . ?
Cu9 Cu13 Cu11 119.31(12) . . ?
Cu1 Cu13 Cu11 59.07(8) . . ?
C67 Cu13 Cu12 137.9(5) . . ?
S10 Cu13 Cu12 52.6(2) . . ?
S11 Cu13 Cu12 102.7(2) . . ?
Cu10 Cu13 Cu12 119.59(12) . . ?
Cu9 Cu13 Cu12 88.18(11) . . ?
Cu1 Cu13 Cu12 58.28(10) . . ?
Cu11 Cu13 Cu12 59.46(9) . . ?
C1 N1 C6 119.9(16) . . ?
C1 N1 C2 123.8(17) . . ?
C6 N1 C2 116.3(14) . . ?
C10 N2 C11 123.9(17) . . ?
C10 N2 C15 121.6(19) . . ?
C11 N2 C15 113.5(18) . . ?
C19 N3 C24 135(5) . . ?
C19 N3 C20 129(4) . . ?
C24 N3 C20 94(5) . . ?
C19 N3B C24B 112(4) . . ?
C19 N3B C20B 116(4) . . ?
C24B N3B C20B 131(5) . . ?
C28 N4 C29 122.2(18) . . ?
C28 N4 C33 122.5(19) . . ?
C29 N4 C33 115.3(16) . . ?
C37 N5 C38 125.3(19) . . ?
C37 N5 C42 120(7) . . ?
C38 N5 C42 115(6) . . ?
C37 N5 C42B 117(6) . . ?
C38 N5 C42B 117(6) . . ?
C46 N6 C47 122(2) . . ?
C46 N6 C51 123(2) . . ?
C47 N6 C51 115.1(16) . . ?
C57 O2 C58 111(2) . . ?
C61 O3 C62 121(4) . . ?
C66 O6 C65 107(2) . . ?
C69 O8 C70 113.5(11) . . ?
C61B O3B C62B 116(4) . . ?
C65B O6B C66B 112(3) . . ?
C69B O8B C70B 104(3) . . ?
F1 P1 F6B 85.4(19) . . ?
F1 P1 F3B 89.7(19) . . ?
F6B P1 F3B 98(3) . . ?
F1 P1 F4B 102(2) . . ?
F6B P1 F4B 172(2) . . ?
F3B P1 F4B 86(3) . . ?
F1 P1 F5B 106(2) . . ?
F6B P1 F5B 85(3) . . ?
F3B P1 F5B 164(2) . . ?
F4B P1 F5B 88.9(7) . . ?
F1 P1 F4 83.7(15) . . ?
F1 P1 F2 172.5(14) . . ?
F6B P1 F2 89(2) . . ?
F3B P1 F2 86(2) . . ?
F4B P1 F2 84(2) . . ?
F5B P1 F2 78.4(19) . . ?
F4 P1 F2 103.6(14) . . ?
F1 P1 F6 89.8(14) . . ?
F4 P1 F6 173.5(17) . . ?
F2 P1 F6 82.9(14) . . ?
F1 P1 F3 94.2(16) . . ?
F4 P1 F3 91(2) . . ?
F2 P1 F3 87.4(16) . . ?
F6 P1 F3 90(2) . . ?
F1 P1 F5 80.5(15) . . ?
F4 P1 F5 84(2) . . ?
F2 P1 F5 98.4(16) . . ?
F6 P1 F5 94(2) . . ?
F3 P1 F5 173(2) . . ?
C1 S1 Cu2 111.8(6) . . ?
C1 S1 Cu5 95.3(6) . . ?
Cu2 S1 Cu5 73.13(16) . . ?
C1 S2 Cu3 112.1(6) . . ?
C1 S2 Cu6 96.8(6) . . ?
Cu3 S2 Cu6 70.75(17) . . ?
C10 S3 Cu2 108.0(8) . . ?
C10 S3 Cu10 99.2(7) . . ?
Cu2 S3 Cu10 74.77(18) . . ?
C10 S4 Cu4 109.4(7) . . ?
C10 S4 Cu9 99.7(7) . . ?
Cu4 S4 Cu9 71.54(17) . . ?
C19 S5 Cu3 108.1(8) . . ?
C19 S5 Cu7 101.8(9) . . ?
Cu3 S5 Cu7 72.79(18) . . ?
C19 S6 Cu4 108.0(8) . . ?
C19 S6 Cu8 103.8(8) . . ?
Cu4 S6 Cu8 72.11(19) . . ?
C28 S7 Cu7 111.8(7) . . ?
C28 S7 Cu6 96.0(7) . . ?
Cu7 S7 Cu6 72.43(18) . . ?
C28 S8 Cu12 111.1(7) . . ?
C28 S8 Cu11 96.0(8) . . ?
Cu12 S8 Cu11 72.48(19) . . ?
C37 S9 Cu8 107.3(8) . . ?
C37 S9 Cu9 107.1(8) . . ?
Cu8 S9 Cu9 69.10(19) . . ?
C37 S10 Cu12 107.9(9) . . ?
C37 S10 Cu13 106.6(8) . . ?
Cu12 S10 Cu13 74.6(2) . . ?
C46 S11 Cu13 111.5(7) . . ?
C46 S11 Cu11 95.6(6) . . ?
Cu13 S11 Cu11 72.01(18) . . ?
C46 S12 Cu10 110.6(7) . . ?
C46 S12 Cu5 96.6(7) . . ?
Cu10 S12 Cu5 70.74(16) . . ?

_refine_diff_density_max         1.611
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.178

_chemical_properties_physical    ', Heat-sensitive'
####################################################################### 
# 
# 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_2a_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1yy2wv
_database_code_depnum_ccdc_archive 'CCDC 1815418'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H120 Cu12 N6 O8 S13'
_chemical_formula_weight         2352.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.2449(13)
_cell_length_b                   23.2180(15)
_cell_length_c                   23.3841(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9905.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.96

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             4808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.840
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56212
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17421
_reflns_number_gt                12422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+53.9079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17421
_refine_ls_number_parameters     1101
_refine_ls_number_restraints     829
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9342(8) 0.4233(7) 0.8402(8) 0.055(4) Uani 1 1 d . . . . .
C2 C 0.8934(8) 0.5154(8) 0.8020(8) 0.065(4) Uani 1 1 d D . . . .
H2A H 0.921424 0.504132 0.767580 0.078 Uiso 1 1 calc R U . . .
H2B H 0.906754 0.555614 0.811616 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8115(9) 0.5127(7) 0.7886(8) 0.071(5) Uani 1 1 d D . . . .
H3A H 0.782873 0.525133 0.822365 0.085 Uiso 1 1 calc R U . . .
H3B H 0.797365 0.472634 0.779193 0.085 Uiso 1 1 calc R U . . .
C4 C 0.7948(12) 0.5523(10) 0.7378(10) 0.107(8) Uani 1 1 d D . . . .
H4A H 0.808057 0.592352 0.747802 0.128 Uiso 1 1 calc R U . . .
H4B H 0.825113 0.540510 0.704621 0.128 Uiso 1 1 calc R U . . .
C5 C 0.7138(14) 0.5498(17) 0.7212(16) 0.178(18) Uani 1 1 d D . . . .
H5A H 0.704872 0.575438 0.688689 0.267 Uiso 1 1 calc R U . . .
H5B H 0.700772 0.510224 0.710613 0.267 Uiso 1 1 calc R U . . .
H5C H 0.683730 0.562024 0.753758 0.267 Uiso 1 1 calc R U . . .
C6 C 0.9150(10) 0.5058(7) 0.9071(8) 0.064(4) Uani 1 1 d . . . . .
H6A H 0.873610 0.533240 0.909723 0.077 Uiso 1 1 calc R U . . .
H6B H 0.907497 0.475839 0.936692 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9838(12) 0.5368(8) 0.9196(11) 0.087(6) Uani 1 1 d . . . . .
H7A H 0.992794 0.564960 0.888589 0.104 Uiso 1 1 calc R U . . .
H7B H 1.024690 0.508793 0.919229 0.104 Uiso 1 1 calc R U . . .
C8 C 0.9843(15) 0.5683(10) 0.9761(12) 0.106(8) Uani 1 1 d . . . . .
H8A H 0.942562 0.595508 0.976416 0.128 Uiso 1 1 calc R U . . .
H8B H 0.975481 0.539741 1.006830 0.128 Uiso 1 1 calc R U . . .
C9 C 1.0497(18) 0.5998(12) 0.9901(16) 0.152(14) Uani 1 1 d . . . . .
H9A H 1.091987 0.573804 0.989105 0.229 Uiso 1 1 calc R U . . .
H9B H 1.044913 0.616364 1.028461 0.229 Uiso 1 1 calc R U . . .
H9C H 1.056839 0.630847 0.962203 0.229 Uiso 1 1 calc R U . . .
C10 C 0.7837(8) 0.2185(7) 0.9830(8) 0.056(4) Uani 1 1 d . . . . .
C11 C 0.8043(11) 0.1992(9) 1.0836(8) 0.071(5) Uani 1 1 d . . . . .
H11A H 0.856031 0.208206 1.074407 0.086 Uiso 1 1 calc R U . . .
H11B H 0.803824 0.162507 1.105226 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7735(12) 0.2474(9) 1.1223(8) 0.077(5) Uani 1 1 d . . . . .
H12A H 0.780137 0.285273 1.103598 0.093 Uiso 1 1 calc R U . . .
H12B H 0.720451 0.241255 1.128731 0.093 Uiso 1 1 calc R U . . .
C13 C 0.8139(16) 0.2464(12) 1.1791(11) 0.112(8) Uani 1 1 d D . . . .
H13A H 0.867449 0.248376 1.172426 0.135 Uiso 1 1 calc R U . . .
H13B H 0.802973 0.210216 1.199732 0.135 Uiso 1 1 calc R U . . .
C14 C 0.789(2) 0.2981(17) 1.2148(17) 0.22(2) Uani 1 1 d D . . . .
H14A H 0.814945 0.297947 1.251530 0.325 Uiso 1 1 calc R U . . .
H14B H 0.800514 0.333819 1.194187 0.325 Uiso 1 1 calc R U . . .
H14C H 0.736231 0.295773 1.221410 0.325 Uiso 1 1 calc R U . . .
C15 C 0.7029(9) 0.1523(5) 1.0342(8) 0.056(4) Uani 1 1 d D . . . .
H15A H 0.665497 0.165512 1.006483 0.067 Uiso 1 1 calc R U . . .
H15B H 0.680918 0.154572 1.072881 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7217(9) 0.0893(5) 1.0213(9) 0.070(5) Uani 1 1 d D . . . .
H16A H 0.754490 0.074495 1.051733 0.084 Uiso 1 1 calc R U . . .
H16B H 0.748843 0.087376 0.984690 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6537(11) 0.0501(8) 1.0174(12) 0.106(8) Uani 1 1 d D . . . .
H17A H 0.622498 0.056114 1.051503 0.127 Uiso 1 1 calc R U . . .
H17B H 0.669380 0.009310 1.016897 0.127 Uiso 1 1 calc R U . . .
C18 C 0.6091(19) 0.0634(15) 0.9629(14) 0.180(18) Uani 1 1 d D . . . .
H18A H 0.566164 0.038020 0.961331 0.270 Uiso 1 1 calc R U . . .
H18B H 0.592919 0.103619 0.963686 0.270 Uiso 1 1 calc R U . . .
H18C H 0.639744 0.056874 0.929122 0.270 Uiso 1 1 calc R U . . .
C19 C 1.0973(8) 0.1859(7) 0.9302(8) 0.057(4) Uani 1 1 d . . . . .
C20 C 1.1286(9) 0.1799(8) 1.0332(8) 0.072(4) Uani 1 1 d D . . . .
H20A H 1.130666 0.222517 1.031300 0.087 Uiso 1 1 calc R U . . .
H20B H 1.173380 0.166321 1.052952 0.087 Uiso 1 1 calc R U . . .
C21 C 1.0602(9) 0.1613(8) 1.0677(8) 0.077(5) Uani 1 1 d D . . . .
H21A H 1.015555 0.168430 1.044724 0.093 Uiso 1 1 calc R U . . .
H21B H 1.062984 0.119571 1.075970 0.093 Uiso 1 1 calc R U . . .
C22 C 1.0556(15) 0.1952(11) 1.1241(10) 0.122(9) Uani 1 1 d D . . . .
H22A H 1.103602 0.193478 1.143832 0.146 Uiso 1 1 calc R U . . .
H22B H 1.018667 0.177000 1.149337 0.146 Uiso 1 1 calc R U . . .
C23 C 1.035(2) 0.2589(13) 1.114(2) 0.187(17) Uani 1 1 d D . . . .
H23A H 1.072718 0.277671 1.091095 0.281 Uiso 1 1 calc R U . . .
H23B H 1.029715 0.278608 1.150735 0.281 Uiso 1 1 calc R U . . .
H23C H 0.987767 0.260657 1.093335 0.281 Uiso 1 1 calc R U . . .
C24 C 1.1581(9) 0.0979(8) 0.9657(11) 0.085(6) Uani 1 1 d D . . . .
H24A H 1.137405 0.080203 0.930714 0.102 Uiso 1 1 calc R U . . .
H24B H 1.145961 0.072885 0.998686 0.102 Uiso 1 1 calc R U . . .
C25 C 1.2417(10) 0.1039(8) 0.9599(14) 0.111(9) Uani 1 1 d D . . . .
H25A H 1.261259 0.125201 0.993288 0.133 Uiso 1 1 calc R U . . .
H25B H 1.253410 0.126197 0.925030 0.133 Uiso 1 1 calc R U . . .
C26 C 1.2782(13) 0.0443(9) 0.9565(16) 0.137(11) Uani 1 1 d D . . . .
H26A H 1.255730 0.020901 0.925756 0.164 Uiso 1 1 calc R U . . .
H26B H 1.272755 0.023423 0.993220 0.164 Uiso 1 1 calc R U . . .
C27 C 1.3599(14) 0.0556(18) 0.9436(15) 0.181(17) Uani 1 1 d D . . . .
H27A H 1.367252 0.057350 0.902079 0.272 Uiso 1 1 calc R U . . .
H27B H 1.389645 0.024306 0.959541 0.272 Uiso 1 1 calc R U . . .
H27C H 1.374748 0.092219 0.960822 0.272 Uiso 1 1 calc R U . . .
C28 C 1.0467(14) 0.2352(8) 0.6592(10) 0.088(7) Uani 1 1 d . . . . .
C29 C 1.134(2) 0.185(2) 0.588(2) 0.076(9) Uani 0.5 1 d D U P A 1
H29A H 1.134634 0.185675 0.545724 0.091 Uiso 0.5 1 calc R U P A 1
H29B H 1.117204 0.145679 0.599988 0.091 Uiso 0.5 1 calc R U P A 1
C30 C 1.210(2) 0.197(3) 0.612(2) 0.096(13) Uani 0.5 1 d D . P A 1
H30A H 1.203642 0.213258 0.650464 0.116 Uiso 0.5 1 calc R U P A 1
H30B H 1.231894 0.227408 0.587822 0.116 Uiso 0.5 1 calc R U P A 1
C31 C 1.269(3) 0.150(4) 0.618(5) 0.196(16) Uani 0.5 1 d D . P A 1
H31A H 1.255477 0.116679 0.592990 0.236 Uiso 0.5 1 calc R U P A 1
H31B H 1.269850 0.135788 0.657628 0.236 Uiso 0.5 1 calc R U P A 1
C32 C 1.348(4) 0.169(4) 0.6015(19) 0.210(19) Uani 0.5 1 d D U P A 1
H32A H 1.381383 0.136188 0.606338 0.314 Uiso 0.5 1 calc R U P A 1
H32B H 1.348389 0.181339 0.561492 0.314 Uiso 0.5 1 calc R U P A 1
H32C H 1.362792 0.200489 0.626267 0.314 Uiso 0.5 1 calc R U P A 1
C33 C 1.069(3) 0.269(2) 0.563(2) 0.101(8) Uani 0.5 1 d D U P A 1
H33A H 1.118010 0.273505 0.545024 0.122 Uiso 0.5 1 calc R U P A 1
H33B H 1.059991 0.306048 0.582931 0.122 Uiso 0.5 1 calc R U P A 1
C34 C 1.016(6) 0.271(2) 0.512(4) 0.155(11) Uani 0.5 1 d D U P A 1
H34A H 0.965522 0.262551 0.523983 0.186 Uiso 0.5 1 calc R U P A 1
H34B H 1.031029 0.243417 0.481935 0.186 Uiso 0.5 1 calc R U P A 1
C35 C 1.022(2) 0.3336(16) 0.489(2) 0.169(13) Uani 0.5 1 d D U P A 1
H35A H 1.002795 0.361302 0.517559 0.203 Uiso 0.5 1 calc R U P A 1
H35B H 1.073081 0.343541 0.479889 0.203 Uiso 0.5 1 calc R U P A 1
C36 C 0.974(5) 0.335(3) 0.435(3) 0.202(18) Uani 0.5 1 d D U P A 1
H36A H 0.975555 0.373625 0.418012 0.304 Uiso 0.5 1 calc R U P A 1
H36B H 0.993590 0.307107 0.406893 0.304 Uiso 0.5 1 calc R U P A 1
H36C H 0.923704 0.324767 0.444349 0.304 Uiso 0.5 1 calc R U P A 1
C29B C 1.149(2) 0.192(2) 0.609(2) 0.099(12) Uani 0.5 1 d D U P B 2
H29C H 1.158333 0.185516 0.568217 0.118 Uiso 0.5 1 calc R U P B 2
H29D H 1.125161 0.156435 0.623877 0.118 Uiso 0.5 1 calc R U P B 2
C30B C 1.225(3) 0.195(3) 0.638(3) 0.15(2) Uani 0.5 1 d D . P B 2
H30C H 1.220783 0.185712 0.679700 0.185 Uiso 0.5 1 calc R U P B 2
H30D H 1.246271 0.233815 0.634248 0.185 Uiso 0.5 1 calc R U P B 2
C31B C 1.272(3) 0.150(5) 0.607(4) 0.196(16) Uani 0.5 1 d D . P B 2
H31C H 1.322809 0.162524 0.613113 0.236 Uiso 0.5 1 calc R U P B 2
H31D H 1.266230 0.114204 0.630457 0.236 Uiso 0.5 1 calc R U P B 2
C32B C 1.270(4) 0.128(4) 0.545(4) 0.210(19) Uani 0.5 1 d D . P B 2
H32D H 1.307797 0.098748 0.539341 0.314 Uiso 0.5 1 calc R U P B 2
H32E H 1.221679 0.111522 0.536509 0.314 Uiso 0.5 1 calc R U P B 2
H32F H 1.279074 0.160540 0.518915 0.314 Uiso 0.5 1 calc R U P B 2
C33B C 1.089(3) 0.281(2) 0.568(2) 0.101(8) Uani 0.5 1 d D . P B 2
H33C H 1.136585 0.285456 0.548120 0.122 Uiso 0.5 1 calc R U P B 2
H33D H 1.075173 0.319174 0.584105 0.122 Uiso 0.5 1 calc R U P B 2
C34B C 1.030(5) 0.262(4) 0.524(3) 0.155(11) Uani 0.5 1 d D . P B 2
H34C H 0.987330 0.252720 0.548826 0.186 Uiso 0.5 1 calc R U P B 2
H34D H 1.048543 0.224560 0.510565 0.186 Uiso 0.5 1 calc R U P B 2
C35B C 0.995(4) 0.289(3) 0.471(3) 0.169(13) Uani 0.5 1 d D U P B 2
H35C H 0.988190 0.330885 0.475954 0.203 Uiso 0.5 1 calc R U P B 2
H35D H 1.026673 0.282676 0.436940 0.203 Uiso 0.5 1 calc R U P B 2
C36B C 0.920(4) 0.260(4) 0.461(4) 0.202(18) Uani 0.5 1 d D . P B 2
H36D H 0.896414 0.276463 0.426716 0.304 Uiso 0.5 1 calc R U P B 2
H36E H 0.926545 0.218458 0.455246 0.304 Uiso 0.5 1 calc R U P B 2
H36F H 0.888189 0.266507 0.494130 0.304 Uiso 0.5 1 calc R U P B 2
C37 C 0.8791(10) 0.0435(7) 0.8150(8) 0.060(4) Uani 1 1 d . . . . .
C38 C 0.8156(11) -0.0338(9) 0.8683(9) 0.082(5) Uani 1 1 d D . . . .
H38A H 0.784189 -0.001761 0.881780 0.099 Uiso 1 1 calc R U . . .
H38B H 0.831180 -0.056141 0.902285 0.099 Uiso 1 1 calc R U . . .
C39 C 0.7708(14) -0.0727(11) 0.8292(10) 0.111(9) Uani 1 1 d D . . . .
H39A H 0.803586 -0.100839 0.810313 0.134 Uiso 1 1 calc R U . . .
H39B H 0.747148 -0.049174 0.799047 0.134 Uiso 1 1 calc R U . . .
C40 C 0.7115(17) -0.1051(14) 0.8635(13) 0.161(14) Uani 1 1 d D . . . .
H40A H 0.675119 -0.077569 0.879000 0.193 Uiso 1 1 calc R U . . .
H40B H 0.734081 -0.126108 0.895829 0.193 Uiso 1 1 calc R U . . .
C41 C 0.674(3) -0.1478(19) 0.8223(15) 0.23(3) Uani 1 1 d D . . . .
H41A H 0.635738 -0.169167 0.842842 0.349 Uiso 1 1 calc R U . . .
H41B H 0.651586 -0.126550 0.790495 0.349 Uiso 1 1 calc R U . . .
H41C H 0.710306 -0.174890 0.807255 0.349 Uiso 1 1 calc R U . . .
C42 C 0.9476(12) -0.0462(8) 0.8397(10) 0.082(5) Uani 1 1 d . . . . .
H42A H 0.976307 -0.036889 0.804996 0.098 Uiso 1 1 calc R U . . .
H42B H 0.933699 -0.087390 0.837663 0.098 Uiso 1 1 calc R U . . .
C43 C 0.9953(14) -0.0363(10) 0.8927(12) 0.102(7) Uani 1 1 d . . . . .
H43A H 1.003749 0.005441 0.898196 0.123 Uiso 1 1 calc R U . . .
H43B H 0.970215 -0.051482 0.927073 0.123 Uiso 1 1 calc R U . . .
C44 C 1.064(2) -0.0656(18) 0.8846(16) 0.20(2) Uani 1 1 d D . . . .
H44A H 1.091595 -0.046534 0.853283 0.239 Uiso 1 1 calc R U . . .
H44B H 1.054666 -0.105814 0.872860 0.239 Uiso 1 1 calc R U . . .
C45 C 1.112(2) -0.0660(12) 0.9380(14) 0.25(3) Uani 1 1 d D . . . .
H45A H 1.157738 -0.086310 0.929965 0.370 Uiso 1 1 calc R U . . .
H45B H 1.122647 -0.026252 0.949407 0.370 Uiso 1 1 calc R U . . .
H45C H 1.085695 -0.085568 0.968997 0.370 Uiso 1 1 calc R U . . .
C46 C 0.7116(17) 0.2679(13) 0.7148(12) 0.114(8) Uani 1 1 d . . . . .
C47 C 0.578(4) 0.260(4) 0.693(4) 0.22(2) Uani 0.5 1 d D . P C 1
H47A H 0.538703 0.287152 0.682063 0.261 Uiso 0.5 1 calc R U P C 1
H47B H 0.573504 0.253083 0.734922 0.261 Uiso 0.5 1 calc R U P C 1
C48 C 0.568(6) 0.203(4) 0.661(6) 0.26(3) Uani 0.5 1 d D . P C 1
H48A H 0.610242 0.178672 0.671437 0.318 Uiso 0.5 1 calc R U P C 1
H48B H 0.573005 0.212165 0.620081 0.318 Uiso 0.5 1 calc R U P C 1
C49 C 0.500(4) 0.163(4) 0.666(5) 0.23(2) Uani 0.5 1 d D U P C 1
H49A H 0.488379 0.146343 0.627868 0.282 Uiso 0.5 1 calc R U P C 1
H49B H 0.509197 0.131762 0.693104 0.282 Uiso 0.5 1 calc R U P C 1
C50 C 0.436(5) 0.201(4) 0.686(4) 0.26(3) Uani 0.5 1 d D . P C 1
H50A H 0.391618 0.177912 0.689868 0.397 Uiso 0.5 1 calc R U P C 1
H50B H 0.448292 0.217949 0.723752 0.397 Uiso 0.5 1 calc R U P C 1
H50C H 0.427575 0.232459 0.658831 0.397 Uiso 0.5 1 calc R U P C 1
C51 C 0.659(5) 0.314(3) 0.625(2) 0.178(15) Uani 0.5 1 d D . P C 1
H51A H 0.632902 0.290753 0.596090 0.214 Uiso 0.5 1 calc R U P C 1
H51B H 0.712014 0.314319 0.614936 0.214 Uiso 0.5 1 calc R U P C 1
C52 C 0.629(6) 0.376(3) 0.627(3) 0.231(17) Uani 0.5 1 d D U P C 1
H52A H 0.591539 0.380026 0.596244 0.277 Uiso 0.5 1 calc R U P C 1
H52B H 0.669179 0.403068 0.618581 0.277 Uiso 0.5 1 calc R U P C 1
C53 C 0.595(6) 0.390(5) 0.685(3) 0.26(2) Uani 0.5 1 d D U P C 1
H53A H 0.633036 0.399143 0.713365 0.309 Uiso 0.5 1 calc R U P C 1
H53B H 0.565717 0.356602 0.699374 0.309 Uiso 0.5 1 calc R U P C 1
C54 C 0.545(6) 0.442(4) 0.674(4) 0.26(3) Uani 0.5 1 d D U P C 1
H54A H 0.520754 0.453428 0.710180 0.395 Uiso 0.5 1 calc R U P C 1
H54B H 0.573975 0.474360 0.659907 0.395 Uiso 0.5 1 calc R U P C 1
H54C H 0.507048 0.432068 0.645998 0.395 Uiso 0.5 1 calc R U P C 1
C47B C 0.590(4) 0.216(3) 0.683(5) 0.22(2) Uani 0.5 1 d D . P D 2
H47C H 0.554424 0.224057 0.652273 0.261 Uiso 0.5 1 calc R U P D 2
H47D H 0.566987 0.226242 0.719874 0.261 Uiso 0.5 1 calc R U P D 2
C48B C 0.608(4) 0.151(3) 0.683(4) 0.26(3) Uani 0.5 1 d D . P D 2
H48C H 0.619013 0.137674 0.643973 0.318 Uiso 0.5 1 calc R U P D 2
H48D H 0.649998 0.142872 0.708174 0.318 Uiso 0.5 1 calc R U P D 2
C49B C 0.538(4) 0.121(3) 0.706(4) 0.23(2) Uani 0.5 1 d D U P D 2
H49C H 0.518820 0.093614 0.677203 0.282 Uiso 0.5 1 calc R U P D 2
H49D H 0.499748 0.149605 0.714950 0.282 Uiso 0.5 1 calc R U P D 2
C50B C 0.563(6) 0.089(4) 0.760(4) 0.26(3) Uani 0.5 1 d D . P D 2
H50D H 0.520538 0.068586 0.777077 0.397 Uiso 0.5 1 calc R U P D 2
H50E H 0.600894 0.060831 0.750741 0.397 Uiso 0.5 1 calc R U P D 2
H50F H 0.581929 0.116506 0.788275 0.397 Uiso 0.5 1 calc R U P D 2
C51B C 0.653(4) 0.284(3) 0.619(3) 0.178(15) Uani 0.5 1 d D . P D 2
H51C H 0.658968 0.256381 0.587674 0.214 Uiso 0.5 1 calc R U P D 2
H51D H 0.694634 0.311732 0.617731 0.214 Uiso 0.5 1 calc R U P D 2
C52B C 0.580(5) 0.317(4) 0.613(4) 0.231(17) Uani 0.5 1 d D U P D 2
H52C H 0.539023 0.289410 0.613153 0.277 Uiso 0.5 1 calc R U P D 2
H52D H 0.579851 0.337511 0.575559 0.277 Uiso 0.5 1 calc R U P D 2
C53B C 0.572(5) 0.360(4) 0.662(4) 0.26(2) Uani 0.5 1 d D U P D 2
H53C H 0.617223 0.384009 0.665805 0.309 Uiso 0.5 1 calc R U P D 2
H53D H 0.563536 0.339997 0.698578 0.309 Uiso 0.5 1 calc R U P D 2
C54B C 0.506(5) 0.398(4) 0.646(5) 0.26(3) Uani 0.5 1 d D U P D 2
H54D H 0.497948 0.426944 0.675992 0.395 Uiso 0.5 1 calc R U P D 2
H54E H 0.515708 0.417707 0.609603 0.395 Uiso 0.5 1 calc R U P D 2
H54F H 0.462332 0.373950 0.642186 0.395 Uiso 0.5 1 calc R U P D 2
C55 C 1.0905(10) 0.3072(8) 0.8001(8) 0.064(4) Uani 1 1 d . . . . .
C56 C 1.1310(11) 0.3489(9) 0.8031(9) 0.076(5) Uani 1 1 d . . . . .
C57 C 1.1715(11) 0.3993(8) 0.8141(8) 0.068(4) Uani 1 1 d . . . . .
C58 C 1.1646(18) 0.5049(10) 0.8255(11) 0.116(10) Uani 1 1 d . . . . .
H58A H 1.179197 0.505919 0.865769 0.174 Uiso 1 1 calc R U . . .
H58B H 1.129722 0.536112 0.817865 0.174 Uiso 1 1 calc R U . . .
H58C H 1.207949 0.509819 0.801229 0.174 Uiso 1 1 calc R U . . .
C59 C 0.9226(6) 0.1251(5) 0.9327(5) 0.028(2) Uani 1 1 d D . . . .
C60 C 0.9255(10) 0.0951(7) 0.9735(7) 0.067(4) Uani 1 1 d D . . . .
C61 C 0.926(4) 0.0507(16) 1.0194(15) 0.119(19) Uani 0.5 1 d D . P E 1
C62 C 0.894(7) 0.046(5) 1.113(3) 0.136(16) Uani 0.5 1 d D . P E 1
H62A H 0.881787 0.066652 1.147662 0.204 Uiso 0.5 1 calc R U P E 1
H62B H 0.853651 0.020418 1.101898 0.204 Uiso 0.5 1 calc R U P E 1
H62C H 0.938396 0.022327 1.119451 0.204 Uiso 0.5 1 calc R U P E 1
C61B C 0.933(3) 0.0598(17) 1.0260(14) 0.089(13) Uani 0.5 1 d D . P E 2
C62B C 0.903(7) 0.044(6) 1.129(3) 0.136(16) Uani 0.5 1 d D . P E 2
H62D H 0.867793 0.058008 1.157337 0.204 Uiso 0.5 1 calc R U P E 2
H62E H 0.897854 0.002158 1.124803 0.204 Uiso 0.5 1 calc R U P E 2
H62F H 0.953091 0.052729 1.142271 0.204 Uiso 0.5 1 calc R U P E 2
C63 C 0.7759(9) 0.3429(6) 0.8538(7) 0.057(4) Uani 1 1 d D . . . .
C64 C 0.7371(10) 0.3845(7) 0.8545(9) 0.070(5) Uani 1 1 d D . . . .
C65 C 0.6694(15) 0.4176(13) 0.8472(16) 0.085(8) Uani 0.5 1 d D . P F 1
C66 C 0.622(3) 0.5114(15) 0.876(3) 0.20(3) Uani 0.5 1 d D . P F 1
H66A H 0.629386 0.541604 0.904389 0.300 Uiso 0.5 1 calc R U P F 1
H66B H 0.630558 0.527423 0.837422 0.300 Uiso 0.5 1 calc R U P F 1
H66C H 0.571931 0.496707 0.878179 0.300 Uiso 0.5 1 calc R U P F 1
C65B C 0.6980(19) 0.4380(12) 0.8600(14) 0.085(8) Uani 0.5 1 d D . P F 2
C66B C 0.628(2) 0.497(2) 0.9230(16) 0.20(3) Uani 0.5 1 d D . P F 2
H66D H 0.630796 0.518564 0.958707 0.300 Uiso 0.5 1 calc R U P F 2
H66E H 0.615414 0.522539 0.891446 0.300 Uiso 0.5 1 calc R U P F 2
H66F H 0.590944 0.466490 0.926404 0.300 Uiso 0.5 1 calc R U P F 2
C67 C 0.8629(12) 0.1604(7) 0.6797(7) 0.071(5) Uani 1 1 d D . . . .
C68 C 0.8188(15) 0.1550(16) 0.6416(12) 0.141(12) Uani 1 1 d D . . . .
C69 C 0.765(2) 0.152(2) 0.5923(16) 0.178(13) Uani 1 1 d D U . . .
C70 C 0.706(2) 0.0869(19) 0.5320(17) 0.25(3) Uani 1 1 d D . . . .
H70A H 0.698831 0.045443 0.526381 0.382 Uiso 1 1 calc R U . . .
H70B H 0.658347 0.105392 0.538333 0.382 Uiso 1 1 calc R U . . .
H70C H 0.729100 0.103443 0.497930 0.382 Uiso 1 1 calc R U . . .
Cu1 Cu 0.86221(11) 0.31831(8) 0.90247(9) 0.0542(5) Uani 1 1 d . . . . .
Cu2 Cu 1.01007(13) 0.29653(9) 0.86873(10) 0.0672(6) Uani 1 1 d . . . . .
Cu3 Cu 0.93675(11) 0.21703(8) 0.93069(11) 0.0617(6) Uani 1 1 d . . . . .
Cu4 Cu 0.84174(15) 0.32736(11) 0.78446(10) 0.0770(7) Uani 1 1 d . . . . .
Cu5 Cu 0.98861(14) 0.31161(10) 0.76232(11) 0.0728(7) Uani 1 1 d . . . . .
Cu6 Cu 1.06738(14) 0.22355(10) 0.79627(12) 0.0728(7) Uani 1 1 d . . . . .
Cu7 Cu 0.97672(13) 0.14086(11) 0.85455(13) 0.0818(8) Uani 1 1 d . . . . .
Cu8 Cu 0.83628(12) 0.15114(10) 0.88022(10) 0.0688(6) Uani 1 1 d . . . . .
Cu9 Cu 0.77301(13) 0.25618(9) 0.84567(9) 0.0626(6) Uani 1 1 d . . . . .
Cu10 Cu 0.88460(17) 0.24874(12) 0.70802(13) 0.0871(8) Uani 1 1 d . . . . .
Cu11 Cu 0.81214(15) 0.16632(11) 0.76692(11) 0.0785(7) Uani 1 1 d . . . . .
Cu12 Cu 0.94484(17) 0.15283(11) 0.73806(15) 0.0994(10) Uani 1 1 d . . . . .
N1 N 0.9139(8) 0.4779(5) 0.8495(6) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.7654(7) 0.1911(5) 1.0317(6) 0.053(3) Uani 1 1 d . . . . .
N3 N 1.1269(8) 0.1561(6) 0.9743(7) 0.069(4) Uani 1 1 d . . . . .
N4 N 1.082(4) 0.228(3) 0.610(2) 0.092(12) Uani 0.5 1 d D . P A 1
N4B N 1.094(4) 0.238(3) 0.613(2) 0.092(12) Uani 0.5 1 d D . P B 2
N5 N 0.8796(9) -0.0102(6) 0.8406(7) 0.072(4) Uani 1 1 d . . . . .
N6 N 0.650(4) 0.288(2) 0.682(3) 0.162(13) Uani 0.5 1 d D U P C 1
N6B N 0.655(3) 0.253(2) 0.675(3) 0.159(13) Uani 0.5 1 d D U P D 2
O1 O 1.1292(8) 0.4482(6) 0.8125(7) 0.087(4) Uani 1 1 d . . . . .
O2 O 1.2384(8) 0.4003(7) 0.8204(7) 0.097(5) Uani 1 1 d . . . . .
O3 O 0.908(4) 0.086(3) 1.068(2) 0.108(13) Uani 0.5 1 d D . P E 1
O4 O 0.897(3) 0.0050(17) 1.0105(18) 0.150(17) Uani 0.5 1 d D . P E 1
O3B O 0.890(4) 0.071(3) 1.075(2) 0.108(13) Uani 0.5 1 d D . P E 2
O4B O 0.977(2) 0.0208(13) 1.0311(14) 0.107(11) Uani 0.5 1 d D . P E 2
O7 O 0.752(2) 0.1912(16) 0.5529(16) 0.267(19) Uani 1 1 d . . . . .
O8 O 0.7520(19) 0.0963(13) 0.5807(11) 0.216(14) Uani 1 1 d D . . . .
O9 O 0.6733(18) 0.4649(13) 0.8859(13) 0.089(8) Uani 0.5 1 d D U P F 1
O10 O 0.631(2) 0.4295(18) 0.8070(15) 0.107(8) Uani 0.5 1 d D . P F 1
O9B O 0.6990(17) 0.4704(13) 0.9116(13) 0.094(8) Uani 0.5 1 d D U P F 2
O10B O 0.641(2) 0.4458(18) 0.8358(18) 0.107(8) Uani 0.5 1 d D . P F 2
S1 S 0.9597(2) 0.38145(15) 0.8997(2) 0.0548(10) Uani 1 1 d . . . . .
S2 S 0.9292(3) 0.39724(18) 0.7724(2) 0.0622(11) Uani 1 1 d . . . . .
S3 S 0.8549(2) 0.26810(16) 0.98517(19) 0.0539(10) Uani 1 1 d . . . . .
S4 S 0.7394(2) 0.19908(17) 0.92015(19) 0.0531(10) Uani 1 1 d . . . . .
S5 S 1.0545(2) 0.25048(17) 0.9463(2) 0.0590(11) Uani 1 1 d . . . . .
S6 S 1.1012(2) 0.15683(18) 0.8624(2) 0.0660(12) Uani 1 1 d . . . . .
S7 S 0.9883(4) 0.2887(3) 0.6673(3) 0.0946(19) Uani 1 1 d . . . . .
S8 S 1.0614(4) 0.1781(2) 0.7077(3) 0.0896(18) Uani 1 1 d . . . . .
S9 S 0.7986(3) 0.08147(19) 0.8160(2) 0.0672(12) Uani 1 1 d . . . . .
S10 S 0.9602(3) 0.06846(18) 0.7870(2) 0.0672(13) Uani 1 1 d . . . . .
S11 S 0.7067(3) 0.2205(2) 0.7703(3) 0.0795(14) Uani 1 1 d . . . . .
S12 S 0.7857(4) 0.3102(3) 0.6985(2) 0.0878(16) Uani 1 1 d . . . . .
S13 S 0.9121(2) 0.23320(15) 0.81829(17) 0.0428(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.34(2) . ?
C1 S2 1.700(19) . ?
C1 S1 1.760(18) . ?
C2 N1 1.46(2) . ?
C2 C3 1.528(13) . ?
C3 C4 1.532(13) . ?
C4 C5 1.530(14) . ?
C6 C7 1.47(3) . ?
C6 N1 1.50(2) . ?
C7 C8 1.51(3) . ?
C8 C9 1.44(3) . ?
C10 N2 1.35(2) . ?
C10 S4 1.736(19) . ?
C10 S3 1.737(17) . ?
C11 N2 1.42(2) . ?
C11 C12 1.55(3) . ?
C12 C13 1.52(3) . ?
C13 C14 1.530(14) . ?
C15 N2 1.46(2) . ?
C15 C16 1.534(12) . ?
C16 C17 1.541(13) . ?
C17 C18 1.543(14) . ?
C19 N3 1.35(2) . ?
C19 S6 1.725(19) . ?
C19 S5 1.733(16) . ?
C20 N3 1.48(2) . ?
C20 C21 1.548(13) . ?
C21 C22 1.539(13) . ?
C22 C23 1.547(14) . ?
C24 N3 1.48(2) . ?
C24 C25 1.538(13) . ?
C25 C26 1.539(13) . ?
C26 C27 1.544(14) . ?
C28 N4 1.34(5) . ?
C28 N4B 1.38(6) . ?
C28 S7 1.65(2) . ?
C28 S8 1.76(2) . ?
C29 N4 1.471(10) . ?
C29 C30 1.537(14) . ?
C30 C31 1.538(14) . ?
C31 C32 1.540(14) . ?
C33 N4 1.470(10) . ?
C33 C34 1.538(14) . ?
C34 C35 1.543(14) . ?
C35 C36 1.535(14) . ?
C29B N4B 1.471(10) . ?
C29B C30B 1.540(14) . ?
C30B C31B 1.542(14) . ?
C31B C32B 1.542(14) . ?
C33B N4B 1.471(10) . ?
C33B C34B 1.539(14) . ?
C34B C35B 1.544(14) . ?
C35B C36B 1.543(14) . ?
C37 N5 1.38(2) . ?
C37 S9 1.713(19) . ?
C37 S10 1.719(18) . ?
C38 N5 1.44(2) . ?
C38 C39 1.524(13) . ?
C39 C40 1.543(13) . ?
C40 C41 1.545(14) . ?
C42 N5 1.49(3) . ?
C42 C43 1.53(3) . ?
C43 C44 1.44(4) . ?
C44 C45 1.519(14) . ?
C46 N6B 1.44(7) . ?
C46 N6 1.44(7) . ?
C46 S11 1.70(3) . ?
C46 S12 1.71(3) . ?
C47 N6 1.474(12) . ?
C47 C48 1.541(14) . ?
C48 C49 1.542(14) . ?
C49 C50 1.541(14) . ?
C51 N6 1.474(12) . ?
C51 C52 1.539(14) . ?
C52 C53 1.540(14) . ?
C53 C54 1.544(14) . ?
C47B N6B 1.476(12) . ?
C47B C48B 1.539(14) . ?
C48B C49B 1.539(14) . ?
C49B C50B 1.545(14) . ?
C51B N6B 1.475(12) . ?
C51B C52B 1.539(14) . ?
C52B C53B 1.539(14) . ?
C53B C54B 1.543(14) . ?
C55 C56 1.22(3) . ?
C55 Cu6 1.990(19) . ?
C55 Cu5 2.060(19) . ?
C55 Cu2 2.189(17) . ?
C56 C57 1.41(3) . ?
C57 O2 1.23(2) . ?
C57 O1 1.38(2) . ?
C58 O1 1.50(3) . ?
C59 C60 1.181(12) . ?
C59 Cu8 2.087(11) . ?
C59 Cu7 2.110(12) . ?
C59 Cu3 2.151(11) . ?
C60 C61B 1.483(18) . ?
C60 C61 1.489(13) . ?
C61 O4 1.205(14) . ?
C61 O3 1.425(14) . ?
C62 O3 1.431(14) . ?
C61B O4B 1.210(14) . ?
C61B O3B 1.422(14) . ?
C62B O3B 1.429(14) . ?
C63 C64 1.197(12) . ?
C63 Cu9 2.023(15) . ?
C63 Cu1 2.026(16) . ?
C63 Cu4 2.050(16) . ?
C64 C65B 1.438(17) . ?
C64 C65 1.465(13) . ?
C65 O10 1.207(14) . ?
C65 O9 1.426(14) . ?
C66 O9 1.446(14) . ?
C65B O10B 1.201(14) . ?
C65B O9B 1.421(14) . ?
C66B O9B 1.452(14) . ?
C67 C68 1.207(13) . ?
C67 Cu12 2.032(18) . ?
C67 Cu10 2.191(16) . ?
C67 Cu11 2.244(19) . ?
C68 C69 1.509(14) . ?
C69 O7 1.32(5) . ?
C69 O8 1.35(5) . ?
C70 O8 1.432(14) . ?
Cu1 S3 2.262(5) . ?
Cu1 S1 2.306(4) . ?
Cu1 Cu9 2.548(3) . ?
Cu1 Cu4 2.792(3) . ?
Cu1 Cu3 2.796(3) . ?
Cu1 Cu2 2.856(3) . ?
Cu2 S5 2.256(5) . ?
Cu2 S1 2.292(4) . ?
Cu2 Cu5 2.543(3) . ?
Cu2 S13 2.598(5) . ?
Cu2 Cu6 2.615(3) . ?
Cu2 Cu3 2.701(3) . ?
Cu3 S3 2.293(5) . ?
Cu3 S5 2.313(5) . ?
Cu3 Cu7 2.613(3) . ?
Cu3 Cu8 2.663(3) . ?
Cu3 S13 2.693(5) . ?
Cu4 S12 2.290(6) . ?
Cu4 S2 2.294(5) . ?
Cu4 Cu9 2.520(3) . ?
Cu4 S13 2.656(5) . ?
Cu4 Cu10 2.672(4) . ?
Cu4 Cu5 2.754(4) . ?
Cu5 S2 2.276(5) . ?
Cu5 S7 2.284(6) . ?
Cu5 Cu6 2.622(3) . ?
Cu5 S13 2.641(4) . ?
Cu5 Cu10 2.710(4) . ?
Cu6 S6 2.274(6) . ?
Cu6 S8 2.326(6) . ?
Cu6 Cu7 2.877(4) . ?
Cu7 S6 2.309(5) . ?
Cu7 S10 2.326(5) . ?
Cu7 S13 2.590(5) . ?
Cu7 Cu8 2.642(3) . ?
Cu7 Cu12 2.799(5) . ?
Cu8 S4 2.287(4) . ?
Cu8 S9 2.311(5) . ?
Cu8 Cu11 2.709(4) . ?
Cu8 S13 2.764(5) . ?
Cu8 Cu9 2.817(3) . ?
Cu9 S4 2.273(5) . ?
Cu9 S11 2.291(6) . ?
Cu9 S13 2.671(4) . ?
Cu9 Cu11 2.873(3) . ?
Cu10 S12 2.311(7) . ?
Cu10 S7 2.313(7) . ?
Cu10 Cu12 2.581(4) . ?
Cu10 S13 2.652(5) . ?
Cu10 Cu11 2.703(4) . ?
Cu11 S9 2.294(6) . ?
Cu11 S11 2.299(6) . ?
Cu11 Cu12 2.533(4) . ?
Cu11 S13 2.679(5) . ?
Cu12 S10 2.286(6) . ?
Cu12 S8 2.317(7) . ?
Cu12 S13 2.713(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S2 118.3(13) . . ?
N1 C1 S1 117.9(14) . . ?
S2 C1 S1 123.7(9) . . ?
N1 C2 C3 112.5(13) . . ?
C2 C3 C4 109.2(14) . . ?
C5 C4 C3 111.4(19) . . ?
C7 C6 N1 113.6(17) . . ?
C6 C7 C8 114(2) . . ?
C9 C8 C7 117(3) . . ?
N2 C10 S4 118.6(13) . . ?
N2 C10 S3 118.3(13) . . ?
S4 C10 S3 123.0(10) . . ?
N2 C11 C12 114.5(15) . . ?
C13 C12 C11 109.0(17) . . ?
C12 C13 C14 109(2) . . ?
N2 C15 C16 114.0(12) . . ?
C15 C16 C17 113.2(15) . . ?
C16 C17 C18 110.9(18) . . ?
N3 C19 S6 119.0(12) . . ?
N3 C19 S5 117.1(14) . . ?
S6 C19 S5 123.8(11) . . ?
N3 C20 C21 111.2(14) . . ?
C22 C21 C20 110.4(17) . . ?
C21 C22 C23 112(2) . . ?
N3 C24 C25 108.0(14) . . ?
C24 C25 C26 110.6(17) . . ?
C25 C26 C27 106(2) . . ?
N4 C28 S7 120(2) . . ?
N4B C28 S7 117(2) . . ?
N4 C28 S8 113(2) . . ?
N4B C28 S8 116(2) . . ?
S7 C28 S8 126.1(13) . . ?
N4 C29 C30 109(5) . . ?
C29 C30 C31 123(5) . . ?
C30 C31 C32 115(6) . . ?
N4 C33 C34 135(5) . . ?
C33 C34 C35 105.1(12) . . ?
C36 C35 C34 105.6(13) . . ?
N4B C29B C30B 124(5) . . ?
C29B C30B C31B 104.9(13) . . ?
C32B C31B C30B 131(4) . . ?
N4B C33B C34B 108.8(13) . . ?
C33B C34B C35B 135(6) . . ?
C36B C35B C34B 108(6) . . ?
N5 C37 S9 117.6(13) . . ?
N5 C37 S10 117.6(14) . . ?
S9 C37 S10 124.7(11) . . ?
N5 C38 C39 112.9(16) . . ?
C38 C39 C40 110.6(17) . . ?
C39 C40 C41 107(2) . . ?
N5 C42 C43 112.0(17) . . ?
C44 C43 C42 109(2) . . ?
C43 C44 C45 113(3) . . ?
N6B C46 S11 108(3) . . ?
N6 C46 S11 125(3) . . ?
N6B C46 S12 124(3) . . ?
N6 C46 S12 109(3) . . ?
S11 C46 S12 125.4(19) . . ?
N6 C47 C48 113(7) . . ?
C47 C48 C49 126(9) . . ?
C50 C49 C48 107(8) . . ?
N6 C51 C52 108.7(13) . . ?
C51 C52 C53 111(5) . . ?
C52 C53 C54 105.4(13) . . ?
N6B C47B C48B 114(6) . . ?
C49B C48B C47B 106.1(13) . . ?
C48B C49B C50B 105.6(13) . . ?
N6B C51B C52B 111(7) . . ?
C51B C52B C53B 109(7) . . ?
C52B C53B C54B 105.4(13) . . ?
C56 C55 Cu6 154.9(16) . . ?
C56 C55 Cu5 122.2(15) . . ?
Cu6 C55 Cu5 80.7(7) . . ?
C56 C55 Cu2 117.0(16) . . ?
Cu6 C55 Cu2 77.3(6) . . ?
Cu5 C55 Cu2 73.4(6) . . ?
C55 C56 C57 171(2) . . ?
O2 C57 O1 123.0(18) . . ?
O2 C57 C56 124(2) . . ?
O1 C57 C56 112.7(17) . . ?
C60 C59 Cu8 132.8(12) . . ?
C60 C59 Cu7 141.3(12) . . ?
Cu8 C59 Cu7 78.0(4) . . ?
C60 C59 Cu3 126.7(12) . . ?
Cu8 C59 Cu3 77.9(4) . . ?
Cu7 C59 Cu3 75.6(4) . . ?
C59 C60 C61B 176(3) . . ?
C59 C60 C61 172(2) . . ?
O4 C61 O3 123(6) . . ?
O4 C61 C60 119(3) . . ?
O3 C61 C60 100(3) . . ?
O4B C61B O3B 115(4) . . ?
O4B C61B C60 124(3) . . ?
O3B C61B C60 121(3) . . ?
C64 C63 Cu9 142.2(15) . . ?
C64 C63 Cu1 132.7(16) . . ?
Cu9 C63 Cu1 78.0(5) . . ?
C64 C63 Cu4 119.9(14) . . ?
Cu9 C63 Cu4 76.5(5) . . ?
Cu1 C63 Cu4 86.5(6) . . ?
C63 C64 C65B 172(2) . . ?
C63 C64 C65 157(2) . . ?
O10 C65 O9 110(3) . . ?
O10 C65 C64 135(3) . . ?
O9 C65 C64 107(2) . . ?
O10B C65B O9B 109(2) . . ?
O10B C65B C64 121(3) . . ?
O9B C65B C64 122(3) . . ?
C68 C67 Cu12 168(2) . . ?
C68 C67 Cu10 116(2) . . ?
Cu12 C67 Cu10 75.2(5) . . ?
C68 C67 Cu11 114(2) . . ?
Cu12 C67 Cu11 72.5(5) . . ?
Cu10 C67 Cu11 75.1(5) . . ?
C67 C68 C69 176(4) . . ?
O7 C69 O8 119(3) . . ?
O7 C69 C68 129(4) . . ?
O8 C69 C68 108(3) . . ?
C63 Cu1 S3 125.4(5) . . ?
C63 Cu1 S1 113.9(5) . . ?
S3 Cu1 S1 113.41(18) . . ?
C63 Cu1 Cu9 50.9(4) . . ?
S3 Cu1 Cu9 96.67(13) . . ?
S1 Cu1 Cu9 146.91(16) . . ?
C63 Cu1 Cu4 47.1(4) . . ?
S3 Cu1 Cu4 151.12(14) . . ?
S1 Cu1 Cu4 91.57(14) . . ?
Cu9 Cu1 Cu4 56.09(8) . . ?
C63 Cu1 Cu3 138.4(5) . . ?
S3 Cu1 Cu3 52.66(12) . . ?
S1 Cu1 Cu3 99.55(13) . . ?
Cu9 Cu1 Cu3 87.57(9) . . ?
Cu4 Cu1 Cu3 111.20(10) . . ?
C63 Cu1 Cu2 129.0(5) . . ?
S3 Cu1 Cu2 101.58(14) . . ?
S1 Cu1 Cu2 51.39(12) . . ?
Cu9 Cu1 Cu2 111.04(10) . . ?
Cu4 Cu1 Cu2 82.34(9) . . ?
Cu3 Cu1 Cu2 57.09(7) . . ?
C55 Cu2 S5 113.7(5) . . ?
C55 Cu2 S1 113.7(5) . . ?
S5 Cu2 S1 107.31(19) . . ?
C55 Cu2 Cu5 50.9(5) . . ?
S5 Cu2 Cu5 155.12(16) . . ?
S1 Cu2 Cu5 97.41(15) . . ?
C55 Cu2 S13 101.1(5) . . ?
S5 Cu2 S13 110.12(15) . . ?
S1 Cu2 S13 110.77(17) . . ?
Cu5 Cu2 S13 61.82(12) . . ?
C55 Cu2 Cu6 48.0(5) . . ?
S5 Cu2 Cu6 94.03(15) . . ?
S1 Cu2 Cu6 157.26(16) . . ?
Cu5 Cu2 Cu6 61.09(9) . . ?
S13 Cu2 Cu6 67.30(12) . . ?
C55 Cu2 Cu3 143.4(5) . . ?
S5 Cu2 Cu3 54.75(13) . . ?
S1 Cu2 Cu3 102.71(14) . . ?
Cu5 Cu2 Cu3 122.87(13) . . ?
S13 Cu2 Cu3 61.05(11) . . ?
Cu6 Cu2 Cu3 95.90(9) . . ?
C55 Cu2 Cu1 144.7(5) . . ?
S5 Cu2 Cu1 101.61(15) . . ?
S1 Cu2 Cu1 51.83(12) . . ?
Cu5 Cu2 Cu1 95.77(10) . . ?
S13 Cu2 Cu1 64.89(11) . . ?
Cu6 Cu2 Cu1 132.19(12) . . ?
Cu3 Cu2 Cu1 60.33(7) . . ?
C59 Cu3 S3 115.0(3) . . ?
C59 Cu3 S5 116.2(3) . . ?
S3 Cu3 S5 110.09(18) . . ?
C59 Cu3 Cu7 51.5(3) . . ?
S3 Cu3 Cu7 155.51(15) . . ?
S5 Cu3 Cu7 94.34(14) . . ?
C59 Cu3 Cu8 50.0(3) . . ?
S3 Cu3 Cu8 95.44(13) . . ?
S5 Cu3 Cu8 154.42(15) . . ?
Cu7 Cu3 Cu8 60.09(8) . . ?
C59 Cu3 S13 98.1(3) . . ?
S3 Cu3 S13 111.18(16) . . ?
S5 Cu3 S13 105.22(16) . . ?
Cu7 Cu3 S13 58.41(12) . . ?
Cu8 Cu3 S13 62.13(11) . . ?
C59 Cu3 Cu2 138.6(3) . . ?
S3 Cu3 Cu2 105.50(13) . . ?
S5 Cu3 Cu2 52.80(13) . . ?
Cu7 Cu3 Cu2 87.65(10) . . ?
Cu8 Cu3 Cu2 119.72(12) . . ?
S13 Cu3 Cu2 57.58(11) . . ?
C59 Cu3 Cu1 141.4(3) . . ?
S3 Cu3 Cu1 51.64(12) . . ?
S5 Cu3 Cu1 101.93(12) . . ?
Cu7 Cu3 Cu1 122.98(13) . . ?
Cu8 Cu3 Cu1 92.51(9) . . ?
S13 Cu3 Cu1 64.60(10) . . ?
Cu2 Cu3 Cu1 62.58(7) . . ?
C63 Cu4 S12 117.5(5) . . ?
C63 Cu4 S2 112.4(5) . . ?
S12 Cu4 S2 109.0(2) . . ?
C63 Cu4 Cu9 51.3(4) . . ?
S12 Cu4 Cu9 99.30(19) . . ?
S2 Cu4 Cu9 151.67(17) . . ?
C63 Cu4 S13 101.1(4) . . ?
S12 Cu4 S13 109.5(2) . . ?
S2 Cu4 S13 106.42(17) . . ?
Cu9 Cu4 S13 62.06(11) . . ?
C63 Cu4 Cu10 145.2(4) . . ?
S12 Cu4 Cu10 54.86(17) . . ?
S2 Cu4 Cu10 101.36(15) . . ?
Cu9 Cu4 Cu10 94.45(11) . . ?
S13 Cu4 Cu10 59.70(12) . . ?
C63 Cu4 Cu5 138.0(5) . . ?
S12 Cu4 Cu5 104.27(19) . . ?
S2 Cu4 Cu5 52.66(13) . . ?
Cu9 Cu4 Cu5 120.26(14) . . ?
S13 Cu4 Cu5 58.42(11) . . ?
Cu10 Cu4 Cu5 59.91(10) . . ?
C63 Cu4 Cu1 46.4(5) . . ?
S12 Cu4 Cu1 156.0(2) . . ?
S2 Cu4 Cu1 94.71(15) . . ?
Cu9 Cu4 Cu1 57.05(8) . . ?
S13 Cu4 Cu1 65.11(11) . . ?
Cu10 Cu4 Cu1 124.79(13) . . ?
Cu5 Cu4 Cu1 92.62(11) . . ?
C55 Cu5 S2 115.3(6) . . ?
C55 Cu5 S7 114.0(5) . . ?
S2 Cu5 S7 107.6(2) . . ?
C55 Cu5 Cu2 55.6(5) . . ?
S2 Cu5 Cu2 95.31(15) . . ?
S7 Cu5 Cu2 156.92(19) . . ?
C55 Cu5 Cu6 48.5(5) . . ?
S2 Cu5 Cu6 155.59(18) . . ?
S7 Cu5 Cu6 96.56(19) . . ?
Cu2 Cu5 Cu6 60.80(9) . . ?
C55 Cu5 S13 103.3(5) . . ?
S2 Cu5 S13 107.42(16) . . ?
S7 Cu5 S13 108.7(2) . . ?
Cu2 Cu5 S13 60.11(12) . . ?
Cu6 Cu5 S13 66.56(11) . . ?
C55 Cu5 Cu10 143.7(5) . . ?
S2 Cu5 Cu10 100.69(17) . . ?
S7 Cu5 Cu10 54.4(2) . . ?
Cu2 Cu5 Cu10 119.48(13) . . ?
Cu6 Cu5 Cu10 96.07(11) . . ?
S13 Cu5 Cu10 59.39(12) . . ?
C55 Cu5 Cu4 143.5(5) . . ?
S2 Cu5 Cu4 53.24(14) . . ?
S7 Cu5 Cu4 102.2(2) . . ?
Cu2 Cu5 Cu4 89.09(10) . . ?
Cu6 Cu5 Cu4 125.45(13) . . ?
S13 Cu5 Cu4 58.93(11) . . ?
Cu10 Cu5 Cu4 58.55(9) . . ?
C55 Cu6 S6 125.2(6) . . ?
C55 Cu6 S8 119.5(6) . . ?
S6 Cu6 S8 108.0(2) . . ?
C55 Cu6 Cu2 54.8(5) . . ?
S6 Cu6 Cu2 96.29(16) . . ?
S8 Cu6 Cu2 148.4(2) . . ?
C55 Cu6 Cu5 50.8(6) . . ?
S6 Cu6 Cu5 152.36(17) . . ?
S8 Cu6 Cu5 93.33(19) . . ?
Cu2 Cu6 Cu5 58.11(9) . . ?
C55 Cu6 Cu7 138.8(5) . . ?
S6 Cu6 Cu7 51.65(13) . . ?
S8 Cu6 Cu7 95.28(17) . . ?
Cu2 Cu6 Cu7 84.01(10) . . ?
Cu5 Cu6 Cu7 110.41(12) . . ?
C59 Cu7 S6 114.8(3) . . ?
C59 Cu7 S10 113.7(3) . . ?
S6 Cu7 S10 107.28(19) . . ?
C59 Cu7 S13 102.4(3) . . ?
S6 Cu7 S13 109.93(17) . . ?
S10 Cu7 S13 108.5(2) . . ?
C59 Cu7 Cu3 52.9(3) . . ?
S6 Cu7 Cu3 96.42(15) . . ?
S10 Cu7 Cu3 156.29(17) . . ?
S13 Cu7 Cu3 62.33(12) . . ?
C59 Cu7 Cu8 50.6(3) . . ?
S6 Cu7 Cu8 157.15(17) . . ?
S10 Cu7 Cu8 95.40(15) . . ?
S13 Cu7 Cu8 63.77(12) . . ?
Cu3 Cu7 Cu8 60.89(8) . . ?
C59 Cu7 Cu12 139.7(3) . . ?
S6 Cu7 Cu12 105.40(18) . . ?
S10 Cu7 Cu12 51.98(15) . . ?
S13 Cu7 Cu12 60.30(12) . . ?
Cu3 Cu7 Cu12 122.53(14) . . ?
Cu8 Cu7 Cu12 90.60(12) . . ?
C59 Cu7 Cu6 142.7(3) . . ?
S6 Cu7 Cu6 50.56(14) . . ?
S10 Cu7 Cu6 103.58(16) . . ?
S13 Cu7 Cu6 63.53(12) . . ?
Cu3 Cu7 Cu6 91.80(10) . . ?
Cu8 Cu7 Cu6 127.20(14) . . ?
Cu12 Cu7 Cu6 65.93(11) . . ?
C59 Cu8 S4 118.9(3) . . ?
C59 Cu8 S9 113.8(3) . . ?
S4 Cu8 S9 112.08(19) . . ?
C59 Cu8 Cu7 51.4(3) . . ?
S4 Cu8 Cu7 152.33(15) . . ?
S9 Cu8 Cu7 94.45(15) . . ?
C59 Cu8 Cu3 52.2(3) . . ?
S4 Cu8 Cu3 94.08(13) . . ?
S9 Cu8 Cu3 153.44(16) . . ?
Cu7 Cu8 Cu3 59.01(8) . . ?
C59 Cu8 Cu11 137.4(3) . . ?
S4 Cu8 Cu11 102.14(15) . . ?
S9 Cu8 Cu11 53.67(15) . . ?
Cu7 Cu8 Cu11 86.98(11) . . ?
Cu3 Cu8 Cu11 118.07(13) . . ?
C59 Cu8 S13 97.5(3) . . ?
S4 Cu8 S13 105.36(16) . . ?
S9 Cu8 S13 106.92(18) . . ?
Cu7 Cu8 S13 57.19(11) . . ?
Cu3 Cu8 S13 59.46(11) . . ?
Cu11 Cu8 S13 58.62(11) . . ?
C59 Cu8 Cu9 136.8(3) . . ?
S4 Cu8 Cu9 51.62(12) . . ?
S9 Cu8 Cu9 107.33(16) . . ?
Cu7 Cu8 Cu9 114.24(13) . . ?
Cu3 Cu8 Cu9 84.94(9) . . ?
Cu11 Cu8 Cu9 62.62(9) . . ?
S13 Cu8 Cu9 57.18(11) . . ?
C63 Cu9 S4 121.0(5) . . ?
C63 Cu9 S11 116.5(5) . . ?
S4 Cu9 S11 103.6(2) . . ?
C63 Cu9 Cu4 52.3(4) . . ?
S4 Cu9 Cu4 162.12(16) . . ?
S11 Cu9 Cu4 93.62(18) . . ?
C63 Cu9 Cu1 51.0(5) . . ?
S4 Cu9 Cu1 95.91(14) . . ?
S11 Cu9 Cu1 160.44(19) . . ?
Cu4 Cu9 Cu1 66.86(9) . . ?
C63 Cu9 S13 101.4(5) . . ?
S4 Cu9 S13 108.85(15) . . ?
S11 Cu9 S13 104.17(18) . . ?
Cu4 Cu9 S13 61.45(11) . . ?
Cu1 Cu9 S13 68.36(11) . . ?
C63 Cu9 Cu8 145.5(5) . . ?
S4 Cu9 Cu8 52.09(12) . . ?
S11 Cu9 Cu8 97.10(16) . . ?
Cu4 Cu9 Cu8 121.78(12) . . ?
Cu1 Cu9 Cu8 94.53(10) . . ?
S13 Cu9 Cu8 60.42(11) . . ?
C63 Cu9 Cu11 140.9(5) . . ?
S4 Cu9 Cu11 97.73(14) . . ?
S11 Cu9 Cu11 51.37(15) . . ?
Cu4 Cu9 Cu11 89.34(10) . . ?
Cu1 Cu9 Cu11 125.91(11) . . ?
S13 Cu9 Cu11 57.67(11) . . ?
Cu8 Cu9 Cu11 56.85(8) . . ?
C67 Cu10 S12 114.0(6) . . ?
C67 Cu10 S7 113.5(6) . . ?
S12 Cu10 S7 110.6(3) . . ?
C67 Cu10 Cu12 49.6(5) . . ?
S12 Cu10 Cu12 153.0(2) . . ?
S7 Cu10 Cu12 96.3(2) . . ?
C67 Cu10 S13 101.6(5) . . ?
S12 Cu10 S13 108.96(19) . . ?
S7 Cu10 S13 107.5(2) . . ?
Cu12 Cu10 S13 62.44(13) . . ?
C67 Cu10 Cu4 142.1(6) . . ?
S12 Cu10 Cu4 54.13(16) . . ?
S7 Cu10 Cu4 103.92(18) . . ?
Cu12 Cu10 Cu4 122.14(15) . . ?
S13 Cu10 Cu4 59.84(12) . . ?
C67 Cu10 Cu11 53.3(5) . . ?
S12 Cu10 Cu11 96.0(2) . . ?
S7 Cu10 Cu11 153.4(2) . . ?
Cu12 Cu10 Cu11 57.23(10) . . ?
S13 Cu10 Cu11 60.04(12) . . ?
Cu4 Cu10 Cu11 89.98(12) . . ?
C67 Cu10 Cu5 140.6(5) . . ?
S12 Cu10 Cu5 105.04(19) . . ?
S7 Cu10 Cu5 53.39(18) . . ?
Cu12 Cu10 Cu5 92.23(13) . . ?
S13 Cu10 Cu5 59.01(11) . . ?
Cu4 Cu10 Cu5 61.54(9) . . ?
Cu11 Cu10 Cu5 119.01(14) . . ?
C67 Cu11 S9 116.5(5) . . ?
C67 Cu11 S11 114.2(5) . . ?
S9 Cu11 S11 111.2(2) . . ?
C67 Cu11 Cu12 49.9(5) . . ?
S9 Cu11 Cu12 97.47(16) . . ?
S11 Cu11 Cu12 151.2(2) . . ?
C67 Cu11 S13 99.3(5) . . ?
S9 Cu11 S13 110.27(17) . . ?
S11 Cu11 S13 103.68(18) . . ?
Cu12 Cu11 S13 62.65(13) . . ?
C67 Cu11 Cu10 51.6(4) . . ?
S9 Cu11 Cu10 156.32(18) . . ?
S11 Cu11 Cu10 92.27(18) . . ?
Cu12 Cu11 Cu10 58.96(10) . . ?
S13 Cu11 Cu10 59.03(12) . . ?
C67 Cu11 Cu8 144.5(5) . . ?
S9 Cu11 Cu8 54.27(14) . . ?
S11 Cu11 Cu8 99.97(19) . . ?
Cu12 Cu11 Cu8 95.11(13) . . ?
S13 Cu11 Cu8 61.72(11) . . ?
Cu10 Cu11 Cu8 120.73(13) . . ?
C67 Cu11 Cu9 136.9(5) . . ?
S9 Cu11 Cu9 106.02(16) . . ?
S11 Cu11 Cu9 51.14(15) . . ?
Cu12 Cu11 Cu9 119.88(13) . . ?
S13 Cu11 Cu9 57.38(11) . . ?
Cu10 Cu11 Cu9 86.22(10) . . ?
Cu8 Cu11 Cu9 60.52(8) . . ?
C67 Cu12 S10 120.0(6) . . ?
C67 Cu12 S8 116.6(6) . . ?
S10 Cu12 S8 104.9(2) . . ?
C67 Cu12 Cu11 57.6(6) . . ?
S10 Cu12 Cu11 95.17(16) . . ?
S8 Cu12 Cu11 158.02(18) . . ?
C67 Cu12 Cu10 55.2(5) . . ?
S10 Cu12 Cu10 158.14(18) . . ?
S8 Cu12 Cu10 95.08(18) . . ?
Cu11 Cu12 Cu10 63.82(11) . . ?
C67 Cu12 S13 104.1(5) . . ?
S10 Cu12 S13 105.69(18) . . ?
S8 Cu12 S13 103.85(19) . . ?
Cu11 Cu12 S13 61.32(11) . . ?
Cu10 Cu12 S13 60.06(12) . . ?
C67 Cu12 Cu7 144.6(6) . . ?
S10 Cu12 Cu7 53.30(15) . . ?
S8 Cu12 Cu7 97.6(2) . . ?
Cu11 Cu12 Cu7 87.23(12) . . ?
Cu10 Cu12 Cu7 116.05(14) . . ?
S13 Cu12 Cu7 56.02(12) . . ?
C1 N1 C2 120.9(15) . . ?
C1 N1 C6 123.5(15) . . ?
C2 N1 C6 115.5(13) . . ?
C10 N2 C11 122.5(15) . . ?
C10 N2 C15 121.4(15) . . ?
C11 N2 C15 116.1(15) . . ?
C19 N3 C24 121.1(17) . . ?
C19 N3 C20 121.7(14) . . ?
C24 N3 C20 117.2(16) . . ?
C28 N4 C33 119(4) . . ?
C28 N4 C29 134(4) . . ?
C33 N4 C29 107(4) . . ?
C28 N4B C29B 116(4) . . ?
C28 N4B C33B 124(4) . . ?
C29B N4B C33B 120(5) . . ?
C37 N5 C38 122.0(16) . . ?
C37 N5 C42 120.2(16) . . ?
C38 N5 C42 117.7(16) . . ?
C46 N6 C47 118(5) . . ?
C46 N6 C51 121(6) . . ?
C47 N6 C51 116(7) . . ?
C46 N6B C51B 118(5) . . ?
C46 N6B C47B 129(6) . . ?
C51B N6B C47B 113(7) . . ?
C57 O1 C58 118.6(18) . . ?
C61 O3 C62 105(5) . . ?
C61B O3B C62B 123(6) . . ?
C69 O8 C70 114(3) . . ?
C65 O9 C66 116.0(16) . . ?
C65B O9B C66B 111.5(14) . . ?
C1 S1 Cu2 109.3(6) . . ?
C1 S1 Cu1 99.7(6) . . ?
Cu2 S1 Cu1 76.78(14) . . ?
C1 S2 Cu5 112.4(6) . . ?
C1 S2 Cu4 100.0(5) . . ?
Cu5 S2 Cu4 74.10(16) . . ?
C10 S3 Cu1 111.2(6) . . ?
C10 S3 Cu3 97.3(5) . . ?
Cu1 S3 Cu3 75.71(15) . . ?
C10 S4 Cu9 111.8(6) . . ?
C10 S4 Cu8 96.5(5) . . ?
Cu9 S4 Cu8 76.29(15) . . ?
C19 S5 Cu2 113.4(7) . . ?
C19 S5 Cu3 95.4(5) . . ?
Cu2 S5 Cu3 72.45(15) . . ?
C19 S6 Cu6 110.3(6) . . ?
C19 S6 Cu7 95.5(5) . . ?
Cu6 S6 Cu7 77.79(18) . . ?
C28 S7 Cu5 106.7(9) . . ?
C28 S7 Cu10 105.9(8) . . ?
Cu5 S7 Cu10 72.25(19) . . ?
C28 S8 Cu12 104.3(8) . . ?
C28 S8 Cu6 103.9(7) . . ?
Cu12 S8 Cu6 83.4(2) . . ?
C37 S9 Cu11 110.1(6) . . ?
C37 S9 Cu8 96.6(5) . . ?
Cu11 S9 Cu8 72.06(16) . . ?
C37 S10 Cu12 112.0(7) . . ?
C37 S10 Cu7 95.5(5) . . ?
Cu12 S10 Cu7 74.72(17) . . ?
C46 S11 Cu9 108.9(11) . . ?
C46 S11 Cu11 106.5(10) . . ?
Cu9 S11 Cu11 77.49(18) . . ?
C46 S12 Cu4 104.9(10) . . ?
C46 S12 Cu10 104.0(10) . . ?
Cu4 S12 Cu10 71.0(2) . . ?
Cu7 S13 Cu2 90.38(14) . . ?
Cu7 S13 Cu5 119.48(16) . . ?
Cu2 S13 Cu5 58.07(11) . . ?
Cu7 S13 Cu10 121.14(16) . . ?
Cu2 S13 Cu10 119.65(16) . . ?
Cu5 S13 Cu10 61.59(12) . . ?
Cu7 S13 Cu4 177.65(19) . . ?
Cu2 S13 Cu4 90.11(13) . . ?
Cu5 S13 Cu4 62.65(11) . . ?
Cu10 S13 Cu4 60.46(11) . . ?
Cu7 S13 Cu9 121.30(15) . . ?
Cu2 S13 Cu9 115.59(15) . . ?
Cu5 S13 Cu9 118.90(15) . . ?
Cu10 S13 Cu9 91.51(14) . . ?
Cu4 S13 Cu9 56.48(10) . . ?
Cu7 S13 Cu11 88.68(13) . . ?
Cu2 S13 Cu11 179.05(18) . . ?
Cu5 S13 Cu11 122.48(17) . . ?
Cu10 S13 Cu11 60.93(12) . . ?
Cu4 S13 Cu11 90.84(14) . . ?
Cu9 S13 Cu11 64.96(11) . . ?
Cu7 S13 Cu3 59.26(11) . . ?
Cu2 S13 Cu3 61.37(11) . . ?
Cu5 S13 Cu3 119.43(15) . . ?
Cu10 S13 Cu3 178.71(18) . . ?
Cu4 S13 Cu3 119.10(15) . . ?
Cu9 S13 Cu3 87.29(13) . . ?
Cu11 S13 Cu3 118.07(15) . . ?
Cu7 S13 Cu12 63.68(12) . . ?
Cu2 S13 Cu12 123.49(17) . . ?
Cu5 S13 Cu12 90.86(14) . . ?
Cu10 S13 Cu12 57.50(12) . . ?
Cu4 S13 Cu12 117.82(17) . . ?
Cu9 S13 Cu12 120.83(16) . . ?
Cu11 S13 Cu12 56.03(11) . . ?
Cu3 S13 Cu12 122.84(16) . . ?
Cu7 S13 Cu8 59.04(10) . . ?
Cu2 S13 Cu8 119.78(16) . . ?
Cu5 S13 Cu8 177.71(18) . . ?
Cu10 S13 Cu8 120.57(16) . . ?
Cu4 S13 Cu8 118.80(15) . . ?
Cu9 S13 Cu8 62.40(10) . . ?
Cu11 S13 Cu8 59.66(10) . . ?
Cu3 S13 Cu8 58.41(10) . . ?
Cu12 S13 Cu8 89.91(13) . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_3d
_audit_block_doi                 10.5517/ccdc.csd.cc1yy2zy
_database_code_depnum_ccdc_archive 'CCDC 1815421'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H102 Cl0.70 Cu12.30 F30 N6 O P S12'
_chemical_formula_weight         3015.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.8103(5)
_cell_length_b                   22.9770(6)
_cell_length_c                   22.0395(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11044.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.39

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             6030
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.670
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90620
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9730
_reflns_number_gt                8754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+59.1623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9730
_refine_ls_number_parameters     728
_refine_ls_number_restraints     574
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3404(2) 0.2301(2) 0.0463(2) 0.0265(10) Uani 1 1 d D . . . .
C2 C 0.2683(5) 0.2117(6) -0.0436(8) 0.044(2) Uani 0.7 1 d D . P A 1
H2A H 0.237325 0.198429 -0.013796 0.053 Uiso 0.7 1 calc R U P A 1
H2B H 0.248336 0.237348 -0.073754 0.053 Uiso 0.7 1 calc R U P A 1
C3 C 0.2996(4) 0.1605(6) -0.0740(7) 0.055(2) Uani 0.7 1 d D . P A 1
H3A H 0.319842 0.134612 -0.044262 0.065 Uiso 0.7 1 calc R U P A 1
H3B H 0.329787 0.173279 -0.104832 0.065 Uiso 0.7 1 calc R U P A 1
C4 C 0.2416(5) 0.1308(10) -0.1040(10) 0.057(3) Uani 0.7 1 d D . P A 1
H4A H 0.208317 0.128673 -0.074214 0.086 Uiso 0.7 1 calc R U P A 1
H4B H 0.252335 0.091380 -0.117381 0.086 Uiso 0.7 1 calc R U P A 1
H4C H 0.228207 0.153797 -0.139014 0.086 Uiso 0.7 1 calc R U P A 1
C5 C 0.3554(4) 0.2888(4) -0.0479(4) 0.0379(18) Uani 0.7 1 d D U P A 1
H5A H 0.353243 0.278003 -0.091316 0.045 Uiso 0.7 1 calc R U P A 1
H5B H 0.399226 0.290251 -0.036136 0.045 Uiso 0.7 1 calc R U P A 1
C6 C 0.3270(4) 0.3487(4) -0.0391(4) 0.048(2) Uani 0.7 1 d D U P A 1
H6A H 0.330087 0.359941 0.004153 0.058 Uiso 0.7 1 calc R U P A 1
H6B H 0.282941 0.347041 -0.049883 0.058 Uiso 0.7 1 calc R U P A 1
C7 C 0.3587(7) 0.3951(6) -0.0782(7) 0.086(5) Uani 0.7 1 d D U P A 1
H7A H 0.403003 0.393921 -0.071000 0.129 Uiso 0.7 1 calc R U P A 1
H7B H 0.342863 0.433683 -0.067513 0.129 Uiso 0.7 1 calc R U P A 1
H7C H 0.350439 0.387339 -0.121196 0.129 Uiso 0.7 1 calc R U P A 1
C2B C 0.2831(14) 0.2167(15) -0.041(2) 0.044(2) Uani 0.3 1 d D . P B 2
H2B1 H 0.276931 0.247830 -0.071472 0.053 Uiso 0.3 1 calc R U P B 2
H2B2 H 0.251255 0.220592 -0.009229 0.053 Uiso 0.3 1 calc R U P B 2
C3B C 0.2795(12) 0.1568(15) -0.071(2) 0.055(2) Uani 0.3 1 d D . P B 2
H3B1 H 0.289883 0.128320 -0.038855 0.065 Uiso 0.3 1 calc R U P B 2
H3B2 H 0.313523 0.155454 -0.100632 0.065 Uiso 0.3 1 calc R U P B 2
C4B C 0.2232(17) 0.132(3) -0.104(3) 0.057(3) Uani 0.3 1 d D . P B 2
H4B1 H 0.198239 0.109247 -0.075368 0.086 Uiso 0.3 1 calc R U P B 2
H4B2 H 0.236783 0.106184 -0.137072 0.086 Uiso 0.3 1 calc R U P B 2
H4B3 H 0.198607 0.163579 -0.120798 0.086 Uiso 0.3 1 calc R U P B 2
C5B C 0.3768(9) 0.2641(9) -0.0515(9) 0.0379(18) Uani 0.3 1 d D U P B 2
H5B1 H 0.381610 0.248818 -0.093234 0.045 Uiso 0.3 1 calc R U P B 2
H5B2 H 0.418225 0.270789 -0.034549 0.045 Uiso 0.3 1 calc R U P B 2
C6B C 0.3418(10) 0.3221(9) -0.0537(12) 0.048(2) Uani 0.3 1 d D U P B 2
H6B1 H 0.333110 0.335571 -0.011968 0.058 Uiso 0.3 1 calc R U P B 2
H6B2 H 0.302280 0.316591 -0.075016 0.058 Uiso 0.3 1 calc R U P B 2
C7B C 0.3806(17) 0.3678(14) -0.0873(19) 0.086(5) Uani 0.3 1 d D U P B 2
H7B1 H 0.371269 0.406582 -0.071227 0.129 Uiso 0.3 1 calc R U P B 2
H7B2 H 0.371049 0.366633 -0.130707 0.129 Uiso 0.3 1 calc R U P B 2
H7B3 H 0.424240 0.359359 -0.081268 0.129 Uiso 0.3 1 calc R U P B 2
C8 C 0.36347(18) 0.44244(18) 0.23276(19) 0.0190(9) Uani 1 1 d . . . . .
C9 C 0.4375(2) 0.5219(2) 0.2200(2) 0.0263(10) Uani 1 1 d . . . . .
H9A H 0.465811 0.490981 0.206140 0.032 Uiso 1 1 calc R U . . .
H9B H 0.459160 0.545330 0.251035 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4215(3) 0.5608(2) 0.1666(2) 0.0392(12) Uani 1 1 d . . . . .
H10A H 0.392451 0.591364 0.179736 0.047 Uiso 1 1 calc R U . . .
H10B H 0.401506 0.537403 0.134443 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4796(3) 0.5888(3) 0.1417(3) 0.0556(17) Uani 1 1 d . . . . .
H11A H 0.500096 0.610659 0.174034 0.083 Uiso 1 1 calc R U . . .
H11B H 0.468934 0.615274 0.108472 0.083 Uiso 1 1 calc R U . . .
H11C H 0.507240 0.558442 0.126504 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3503(2) 0.53204(18) 0.2918(2) 0.0217(9) Uani 1 1 d . . . . .
H12A H 0.305876 0.523939 0.288519 0.026 Uiso 1 1 calc R U . . .
H12B H 0.356819 0.573209 0.280193 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3693(2) 0.5245(2) 0.3571(2) 0.0266(10) Uani 1 1 d . . . . .
H13A H 0.413168 0.534714 0.361896 0.032 Uiso 1 1 calc R U . . .
H13B H 0.363807 0.483415 0.369516 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3297(3) 0.5642(2) 0.3968(2) 0.0349(11) Uani 1 1 d . . . . .
H14A H 0.332878 0.604394 0.382143 0.052 Uiso 1 1 calc R U . . .
H14B H 0.344124 0.562280 0.438897 0.052 Uiso 1 1 calc R U . . .
H14C H 0.286921 0.551481 0.394838 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5569(3) 0.250000 0.250000 0.0200(12) Uani 1 2 d S T P . .
C16 C 0.6544(2) 0.2761(2) 0.2003(2) 0.0313(11) Uani 1 1 d . . . . .
H16A H 0.632346 0.270840 0.161348 0.038 Uiso 1 1 calc R U . . .
H16B H 0.694022 0.255320 0.197223 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6663(3) 0.3402(3) 0.2103(3) 0.0449(14) Uani 1 1 d . . . . .
H17A H 0.688752 0.345725 0.248879 0.054 Uiso 1 1 calc R U . . .
H17B H 0.626843 0.361262 0.213161 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7042(3) 0.3650(4) 0.1577(3) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.742746 0.343400 0.154203 0.104 Uiso 1 1 calc R U . . .
H18B H 0.713087 0.406171 0.165539 0.104 Uiso 1 1 calc R U . . .
H18C H 0.680955 0.361441 0.119857 0.104 Uiso 1 1 calc R U . . .
C19 C 0.1407(3) 0.250000 0.250000 0.0180(12) Uani 1 2 d S T P . .
C20 C 0.0431(2) 0.2986(2) 0.2744(2) 0.0271(10) Uani 1 1 d . . . . .
H20A H 0.004311 0.301234 0.251185 0.033 Uiso 1 1 calc R U . . .
H20B H 0.065665 0.335607 0.268561 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0285(2) 0.2912(3) 0.3411(2) 0.0399(13) Uani 1 1 d . . . . .
H21A H 0.067039 0.288137 0.364520 0.048 Uiso 1 1 calc R U . . .
H21B H 0.004926 0.254775 0.347105 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0089(3) 0.3428(3) 0.3640(4) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.014350 0.378762 0.357653 0.108 Uiso 1 1 calc R U . . .
H22B H -0.017256 0.337827 0.407382 0.108 Uiso 1 1 calc R U . . .
H22C H -0.047683 0.344849 0.341714 0.108 Uiso 1 1 calc R U . . .
C23 C 0.24894(19) 0.32335(18) 0.1369(2) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.2086(2) 0.3203(2) 0.0987(2) 0.0255(9) Uani 1 1 d . . . . .
C25 C 0.1606(2) 0.3154(2) 0.0544(2) 0.0270(10) Uani 1 1 d . . . . .
C26 C 0.1392(2) 0.2602(2) 0.0375(2) 0.0282(10) Uani 1 1 d . . . . .
H26 H 0.157170 0.226398 0.054889 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0922(2) 0.2545(2) -0.0042(2) 0.0314(10) Uani 1 1 d . . . . .
C28 C 0.0649(2) 0.3035(2) -0.0295(2) 0.0363(11) Uani 1 1 d . . . . .
H28 H 0.032232 0.299515 -0.057630 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0859(3) 0.3579(2) -0.0132(2) 0.0385(12) Uani 1 1 d . . . . .
C30 C 0.1336(2) 0.3642(2) 0.0280(2) 0.0342(11) Uani 1 1 d . . . . .
H30 H 0.147992 0.402007 0.038121 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0714(3) 0.1959(3) -0.0242(3) 0.0469(14) Uani 1 1 d . . . . .
C32 C 0.0563(3) 0.4112(3) -0.0404(3) 0.0583(16) Uani 1 1 d . . . . .
C33 C 0.4450(2) 0.1442(2) 0.17269(19) 0.0241(9) Uani 1 1 d . . . . .
C34 C 0.4850(2) 0.1071(2) 0.1705(2) 0.0285(10) Uani 1 1 d . . . . .
C35 C 0.5307(2) 0.0635(2) 0.1609(2) 0.0290(10) Uani 1 1 d . . . . .
C36 C 0.5651(2) 0.0406(2) 0.2084(2) 0.0360(11) Uani 1 1 d . . . . .
H36 H 0.559402 0.055020 0.248453 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6074(3) -0.0027(3) 0.1978(3) 0.0443(13) Uani 1 1 d . . . . .
C38 C 0.6160(3) -0.0246(2) 0.1399(3) 0.0422(13) Uani 1 1 d . . . . .
H38 H 0.644311 -0.055296 0.132965 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5830(2) -0.0011(2) 0.0923(2) 0.0346(11) Uani 1 1 d . . . . .
C40 C 0.5405(2) 0.0422(2) 0.1020(2) 0.0323(11) Uani 1 1 d . . . . .
H40 H 0.517890 0.057594 0.068838 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6418(5) -0.0286(4) 0.2495(4) 0.094(2) Uani 1 1 d . . . . .
C42 C 0.5930(3) -0.0248(2) 0.0302(3) 0.0426(12) Uani 1 1 d . . . . .
Cu1 Cu 0.45481(7) 0.15499(7) 0.26435(8) 0.0256(3) Uani 0.7 1 d . . P C 1
Cu1B Cu 0.43535(15) 0.17088(16) 0.26404(18) 0.0217(7) Uani 0.3 1 d . . P C 2
Cu2 Cu 0.35457(3) 0.15206(3) 0.16748(3) 0.02968(15) Uani 1 1 d . . . . .
Cu3 Cu 0.43574(3) 0.23041(2) 0.16268(2) 0.02511(14) Uani 1 1 d . . . . .
Cu4 Cu 0.25389(3) 0.23461(2) 0.15819(3) 0.03217(15) Uani 1 1 d . . . . .
Cu5 Cu 0.33954(3) 0.33005(3) 0.14523(3) 0.02889(15) Uani 1 1 d . . . . .
Cu6 Cu 0.25985(2) 0.33585(2) 0.22624(2) 0.02396(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34653(5) 0.250000 0.250000 0.0211(2) Uani 0.7 2 d S T P D 1
Cu7 Cu 0.34653(5) 0.250000 0.250000 0.0211(2) Uani 0.3 2 d S T P C 2
F1 F 0.09462(17) 0.15301(14) 0.00931(17) 0.0586(10) Uani 1 1 d . . . . .
F2 F 0.0875(2) 0.18489(16) -0.08184(17) 0.0734(12) Uani 1 1 d . . . . .
F3 F 0.01112(18) 0.18976(17) -0.0225(2) 0.0775(13) Uani 1 1 d . . . . .
F4 F 0.0677(3) 0.4175(2) -0.0961(2) 0.132(3) Uani 1 1 d . . . . .
F5 F -0.0053(2) 0.4051(2) -0.0407(3) 0.123(2) Uani 1 1 d . . . . .
F6 F 0.0644(3) 0.45703(18) -0.0108(3) 0.125(2) Uani 1 1 d . . . . .
F7 F 0.6466(6) 0.0037(4) 0.2964(5) 0.126(3) Uani 0.7 1 d . . P E 1
F8 F 0.6946(4) -0.0520(6) 0.2374(7) 0.118(4) Uani 0.7 1 d . . P E 1
F9 F 0.6082(5) -0.0770(4) 0.2720(4) 0.123(3) Uani 0.7 1 d . . P E 1
F7B F 0.6945(12) 0.0175(10) 0.2578(9) 0.126(3) Uani 0.3 1 d . . P E 2
F8B F 0.6703(13) -0.0725(15) 0.2343(18) 0.118(4) Uani 0.3 1 d . . P E 2
F9B F 0.6147(13) -0.0206(13) 0.3024(12) 0.123(3) Uani 0.3 1 d . . P E 2
F10 F 0.65271(16) -0.02893(16) 0.01619(16) 0.0567(10) Uani 1 1 d . . . . .
F11 F 0.56997(19) -0.07803(14) 0.02304(15) 0.0582(10) Uani 1 1 d . . . . .
F12 F 0.56693(16) 0.00847(14) -0.01334(14) 0.0474(8) Uani 1 1 d . . . . .
N1 N 0.3236(3) 0.2437(3) -0.0110(2) 0.0275(13) Uani 0.7 1 d D U P A 1
N1B N 0.3444(7) 0.2210(7) -0.0142(4) 0.0275(13) Uani 0.3 1 d D U P B 2
N2 N 0.38309(15) 0.49471(15) 0.24792(16) 0.0195(7) Uani 1 1 d . . . . .
N3 N 0.6175(2) 0.250000 0.250000 0.0241(11) Uani 1 2 d S T P . .
N4 N 0.0804(2) 0.250000 0.250000 0.0211(11) Uani 1 2 d S T P . .
P1 P 0.64932(9) 0.750000 0.250000 0.0591(7) Uani 1 2 d DS TU P . .
S1 S 0.29887(5) 0.17783(5) 0.08574(5) 0.0209(2) Uani 1 1 d . . . . .
S2 S 0.39560(5) 0.27471(5) 0.07987(5) 0.0215(2) Uani 1 1 d . . . . .
S3 S 0.30214(5) 0.41329(5) 0.27371(5) 0.0195(2) Uani 1 1 d . . . . .
S4 S 0.40004(5) 0.40472(5) 0.17441(5) 0.0206(2) Uani 1 1 d . . . . .
S5 S 0.51890(5) 0.28460(5) 0.19040(5) 0.0224(2) Uani 1 1 d . . . . .
S6 S 0.17915(5) 0.30733(4) 0.28554(5) 0.0187(2) Uani 1 1 d . . . . .
F13 F 0.6010(2) 0.7296(4) 0.2052(2) 0.156(3) Uani 1 1 d D . . . .
F14 F 0.6960(2) 0.7297(5) 0.2026(3) 0.234(6) Uani 1 1 d D . . . .
F15 F 0.6482(8) 0.8102(4) 0.2218(6) 0.336(8) Uani 1 1 d D U . . .
O1 O 0.1994(7) 0.5134(12) 0.0440(8) 0.179(10) Uani 0.5 1 d D U P F -2
C43 C 0.250000 0.500000 0.1315(4) 0.066(3) Uani 1 2 d DS TU P F .
H43A H 0.218073 0.526430 0.146365 0.099 Uiso 0.5 1 calc R U P G -1
H43B H 0.241850 0.460539 0.146365 0.099 Uiso 0.5 1 calc R U P G -1
H43C H 0.290077 0.513031 0.146365 0.099 Uiso 0.5 1 calc R U P G -1
C44 C 0.250000 0.500000 0.0639(4) 0.091(4) Uani 1 2 d DS TU P . .
C45 C 0.2841(19) 0.472(2) 0.0108(15) 0.26(2) Uani 0.5 1 d D U P F -1
H45A H 0.305954 0.437137 0.025171 0.396 Uiso 0.5 1 calc R U P F -1
H45B H 0.313576 0.499572 -0.006113 0.396 Uiso 0.5 1 calc R U P F -1
H45C H 0.254619 0.460518 -0.020627 0.396 Uiso 0.5 1 calc R U P F -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(7) . ?
C1 N1B 1.352(10) . ?
C1 S1 1.738(5) . ?
C1 S2 1.745(5) . ?
C2 C3 1.516(8) . ?
C2 N1 1.585(11) . ?
C3 C4 1.583(8) . ?
C5 N1 1.489(10) . ?
C5 C6 1.523(8) . ?
C6 C7 1.536(8) . ?
C2B N1B 1.47(3) . ?
C2B C3B 1.530(10) . ?
C3B C4B 1.541(10) . ?
C5B N1B 1.47(2) . ?
C5B C6B 1.535(10) . ?
C6B C7B 1.539(10) . ?
C8 N2 1.318(6) . ?
C8 S4 1.744(4) . ?
C8 S3 1.747(4) . ?
C9 N2 1.476(5) . ?
C9 C10 1.518(7) . ?
C10 C11 1.524(8) . ?
C12 N2 1.477(5) . ?
C12 C13 1.507(6) . ?
C13 C14 1.532(7) . ?
C15 N3 1.322(8) . ?
C15 S5 1.745(3) . ?
C15 S5 1.745(3) 4 ?
C16 N3 1.485(5) . ?
C16 C17 1.513(8) . ?
C17 C18 1.532(8) . ?
C19 N4 1.314(8) . ?
C19 S6 1.747(3) . ?
C19 S6 1.747(3) 4 ?
C20 N4 1.483(5) . ?
C20 C21 1.514(7) . ?
C21 C22 1.524(8) . ?
C23 C24 1.220(6) . ?
C23 Cu5 1.991(4) . ?
C23 Cu6 2.005(4) . ?
C23 Cu4 2.095(4) . ?
C24 C25 1.435(6) . ?
C25 C30 1.393(7) . ?
C25 C26 1.403(7) . ?
C26 C27 1.384(6) . ?
C27 C28 1.388(7) . ?
C27 C31 1.488(8) . ?
C28 C29 1.379(8) . ?
C29 C30 1.388(7) . ?
C29 C32 1.509(8) . ?
C31 F3 1.323(7) . ?
C31 F1 1.330(6) . ?
C31 F2 1.343(8) . ?
C32 F6 1.252(7) . ?
C32 F4 1.261(8) . ?
C32 F5 1.350(9) . ?
C33 C34 1.220(7) . ?
C33 Cu2 1.984(4) . ?
C33 Cu3 2.004(5) . ?
C33 Cu1 2.046(5) . ?
C33 Cu1B 2.115(6) . ?
C34 C35 1.429(7) . ?
C34 Cu1 2.434(5) . ?
C35 C36 1.391(7) . ?
C35 C40 1.405(7) . ?
C36 C37 1.378(8) . ?
C37 C38 1.384(8) . ?
C37 C41 1.488(9) . ?
C38 C39 1.381(8) . ?
C39 C40 1.376(7) . ?
C39 C42 1.489(7) . ?
C41 F8B 1.23(3) . ?
C41 F7 1.278(12) . ?
C41 F8 1.297(14) . ?
C41 F9B 1.32(3) . ?
C41 F9 1.421(15) . ?
C41 F7B 1.57(3) . ?
C42 F11 1.331(7) . ?
C42 F10 1.341(6) . ?
C42 F12 1.353(7) . ?
Cu1 S5 2.208(2) 4 ?
Cu1 S4 2.265(2) 4 ?
Cu1 Cu3 2.8631(18) . ?
Cu1 Cu2 3.0565(17) . ?
Cu1B S5 2.318(4) 4 ?
Cu1B S4 2.335(4) 4 ?
Cu1B Cu3 2.620(4) . ?
Cu1B Cu7 2.675(3) . ?
Cu1B Cu3 2.784(4) 4 ?
Cu1B Cu2 2.796(4) . ?
Cu1B Cu5 2.892(4) 4 ?
Cu2 S1 2.2522(12) . ?
Cu2 S3 2.2896(12) 4 ?
Cu2 Cu3 2.5272(8) . ?
Cu2 Cu7 2.8987(7) . ?
Cu2 Cu4 2.9089(8) . ?
Cu3 S2 2.2656(12) . ?
Cu3 S5 2.2831(12) . ?
Cu3 Cu7 2.7735(9) . ?
Cu4 S6 2.2634(12) 4 ?
Cu4 S1 2.2836(12) . ?
Cu4 Cu6 2.7706(8) . ?
Cu4 Cu7 2.8813(10) . ?
Cu4 Cu5 2.8949(8) . ?
Cu4 Cu6 3.0209(8) 4 ?
Cu5 S4 2.2580(12) . ?
Cu5 S2 2.2774(12) . ?
Cu5 Cu6 2.4952(8) . ?
Cu5 Cu7 2.9559(7) . ?
Cu6 S3 2.2610(11) . ?
Cu6 S6 2.2882(12) . ?
Cu6 Cu7 2.7819(9) . ?
P1 F15 1.517(7) 4_565 ?
P1 F15 1.517(7) . ?
P1 F13 1.518(4) . ?
P1 F13 1.518(4) 4_565 ?
P1 F14 1.531(5) . ?
P1 F14 1.531(5) 4_565 ?
O1 C44 1.228(9) . ?
C43 C44 1.491(9) . ?
C44 C45 1.531(10) . ?

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 C1 S1 119.0(4) . . ?
N1B C1 S1 114.8(8) . . ?
N1 C1 S2 116.6(4) . . ?
N1B C1 S2 117.7(7) . . ?
S1 C1 S2 123.6(3) . . ?
C3 C2 N1 102.6(8) . . ?
C2 C3 C4 99.2(10) . . ?
N1 C5 C6 111.7(6) . . ?
C5 C6 C7 111.9(9) . . ?
N1B C2B C3B 106(2) . . ?
C2B C3B C4B 126(3) . . ?
N1B C5B C6B 111.4(15) . . ?
C5B C6B C7B 110(2) . . ?
N2 C8 S4 119.4(3) . . ?
N2 C8 S3 117.8(3) . . ?
S4 C8 S3 122.7(3) . . ?
N2 C9 C10 112.8(4) . . ?
C9 C10 C11 109.7(5) . . ?
N2 C12 C13 115.1(4) . . ?
C12 C13 C14 108.8(4) . . ?
N3 C15 S5 118.38(17) . . ?
N3 C15 S5 118.38(17) . 4 ?
S5 C15 S5 123.2(3) . 4 ?
N3 C16 C17 112.2(4) . . ?
C16 C17 C18 110.2(5) . . ?
N4 C19 S6 118.72(17) . . ?
N4 C19 S6 118.72(17) . 4 ?
S6 C19 S6 122.6(3) . 4 ?
N4 C20 C21 112.4(4) . . ?
C20 C21 C22 110.3(5) . . ?
C24 C23 Cu5 141.7(4) . . ?
C24 C23 Cu6 140.5(4) . . ?
Cu5 C23 Cu6 77.29(16) . . ?
C24 C23 Cu4 97.8(3) . . ?
Cu5 C23 Cu4 90.19(17) . . ?
Cu6 C23 Cu4 85.00(16) . . ?
C23 C24 C25 178.7(5) . . ?
C30 C25 C26 118.5(4) . . ?
C30 C25 C24 122.0(5) . . ?
C26 C25 C24 119.5(4) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 C31 120.5(4) . . ?
C28 C27 C31 119.0(4) . . ?
C29 C28 C27 119.2(5) . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 C32 119.3(5) . . ?
C30 C29 C32 119.7(5) . . ?
C29 C30 C25 120.4(5) . . ?
F3 C31 F1 106.5(5) . . ?
F3 C31 F2 105.5(5) . . ?
F1 C31 F2 106.6(5) . . ?
F3 C31 C27 113.0(5) . . ?
F1 C31 C27 113.0(4) . . ?
F2 C31 C27 111.7(5) . . ?
F6 C32 F4 112.4(7) . . ?
F6 C32 F5 103.4(7) . . ?
F4 C32 F5 101.7(6) . . ?
F6 C32 C29 114.5(5) . . ?
F4 C32 C29 113.3(6) . . ?
F5 C32 C29 110.2(6) . . ?
C34 C33 Cu2 140.6(4) . . ?
C34 C33 Cu3 139.3(4) . . ?
Cu2 C33 Cu3 78.65(17) . . ?
C34 C33 Cu1 92.9(3) . . ?
Cu2 C33 Cu1 98.62(19) . . ?
Cu3 C33 Cu1 89.96(19) . . ?
C34 C33 Cu1B 108.2(4) . . ?
Cu2 C33 Cu1B 85.96(19) . . ?
Cu3 C33 Cu1B 78.94(19) . . ?
C33 C34 C35 173.8(5) . . ?
C33 C34 Cu1 57.1(3) . . ?
C35 C34 Cu1 129.1(4) . . ?
C36 C35 C40 118.9(4) . . ?
C36 C35 C34 122.0(5) . . ?
C40 C35 C34 119.1(5) . . ?
C37 C36 C35 120.4(5) . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 C41 119.8(6) . . ?
C38 C37 C41 119.4(6) . . ?
C39 C38 C37 119.2(5) . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 C42 120.3(5) . . ?
C38 C39 C42 118.6(5) . . ?
C39 C40 C35 119.8(5) . . ?
F7 C41 F8 109.5(10) . . ?
F8B C41 F9B 125(2) . . ?
F7 C41 F9 102.3(11) . . ?
F8 C41 F9 101.8(9) . . ?
F8B C41 C37 112.1(18) . . ?
F7 C41 C37 115.3(7) . . ?
F8 C41 C37 117.2(10) . . ?
F9B C41 C37 113.2(12) . . ?
F9 C41 C37 108.7(8) . . ?
F8B C41 F7B 102.5(18) . . ?
F9B C41 F7B 97.5(16) . . ?
C37 C41 F7B 100.8(10) . . ?
F11 C42 F10 105.9(4) . . ?
F11 C42 F12 106.0(5) . . ?
F10 C42 F12 106.5(4) . . ?
F11 C42 C39 113.0(4) . . ?
F10 C42 C39 112.3(5) . . ?
F12 C42 C39 112.6(4) . . ?
C33 Cu1 S5 126.03(16) . 4 ?
C33 Cu1 S4 117.37(15) . 4 ?
S5 Cu1 S4 116.45(9) 4 4 ?
C33 Cu1 C34 30.04(17) . . ?
S5 Cu1 C34 119.77(13) 4 . ?
S4 Cu1 C34 112.06(13) 4 . ?
C33 Cu1 Cu3 44.41(14) . . ?
S5 Cu1 Cu3 93.73(7) 4 . ?
S4 Cu1 Cu3 139.15(7) 4 . ?
C34 Cu1 Cu3 69.36(12) . . ?
C33 Cu1 Cu2 39.93(13) . . ?
S5 Cu1 Cu2 141.46(7) 4 . ?
S4 Cu1 Cu2 91.47(6) 4 . ?
C34 Cu1 Cu2 65.79(12) . . ?
Cu3 Cu1 Cu2 50.41(3) . . ?
C33 Cu1B S5 117.5(2) . 4 ?
C33 Cu1B S4 111.7(2) . 4 ?
S5 Cu1B S4 109.62(16) 4 4 ?
C33 Cu1B Cu3 48.65(15) . . ?
S5 Cu1B Cu3 97.84(15) 4 . ?
S4 Cu1B Cu3 152.27(18) 4 . ?
C33 Cu1B Cu7 99.16(18) . . ?
S5 Cu1B Cu7 108.63(14) 4 . ?
S4 Cu1B Cu7 109.52(13) 4 . ?
Cu3 Cu1B Cu7 63.18(8) . . ?
C33 Cu1B Cu3 142.0(2) . 4 ?
S5 Cu1B Cu3 52.19(8) 4 4 ?
S4 Cu1B Cu3 105.67(14) 4 4 ?
Cu3 Cu1B Cu3 93.98(12) . 4 ?
C33 Cu1B Cu2 45.06(14) . . ?
S5 Cu1B Cu2 153.26(18) 4 . ?
S4 Cu1B Cu2 96.85(14) 4 . ?
Cu3 Cu1B Cu2 55.51(8) . . ?
Cu7 Cu1B Cu2 63.94(8) . . ?
Cu3 Cu1B Cu2 124.71(11) 4 . ?
C33 Cu1B Cu5 136.7(2) . 4 ?
S5 Cu1B Cu5 105.76(14) 4 4 ?
S4 Cu1B Cu5 49.80(8) 4 4 ?
Cu3 Cu1B Cu5 126.57(11) . 4 ?
Cu3 Cu1B Cu5 66.87(8) 4 4 ?
Cu2 Cu1B Cu5 94.00(10) . 4 ?
C33 Cu2 S1 127.34(13) . . ?
C33 Cu2 S3 113.82(14) . 4 ?
S1 Cu2 S3 110.85(4) . 4 ?
C33 Cu2 Cu3 51.02(14) . . ?
S1 Cu2 Cu3 99.04(4) . . ?
S3 Cu2 Cu3 147.22(4) 4 . ?
C33 Cu2 Cu1B 48.98(14) . . ?
S1 Cu2 Cu1B 155.22(9) . . ?
S3 Cu2 Cu1B 89.15(9) 4 . ?
Cu3 Cu2 Cu1B 58.69(8) . . ?
C33 Cu2 Cu7 95.43(13) . . ?
S1 Cu2 Cu7 105.38(4) . . ?
S3 Cu2 Cu7 97.11(3) 4 . ?
Cu3 Cu2 Cu7 61.03(3) . . ?
Cu1B Cu2 Cu7 55.98(7) . . ?
C33 Cu2 Cu4 144.49(14) . . ?
S1 Cu2 Cu4 50.59(3) . . ?
S3 Cu2 Cu4 95.19(3) 4 . ?
Cu3 Cu2 Cu4 93.52(3) . . ?
Cu1B Cu2 Cu4 115.36(7) . . ?
Cu7 Cu2 Cu4 59.49(3) . . ?
C33 Cu2 Cu1 41.45(13) . . ?
S1 Cu2 Cu1 159.85(5) . . ?
S3 Cu2 Cu1 88.64(5) 4 . ?
Cu3 Cu2 Cu1 60.82(4) . . ?
Cu4 Cu2 Cu1 125.08(4) . . ?
C33 Cu3 S2 124.89(13) . . ?
C33 Cu3 S5 115.44(13) . . ?
S2 Cu3 S5 106.11(5) . . ?
C33 Cu3 Cu2 50.34(13) . . ?
S2 Cu3 Cu2 94.77(4) . . ?
S5 Cu3 Cu2 159.03(4) . . ?
C33 Cu3 Cu1B 52.41(15) . . ?
S2 Cu3 Cu1B 156.97(8) . . ?
S5 Cu3 Cu1B 93.39(9) . . ?
Cu2 Cu3 Cu1B 65.79(9) . . ?
C33 Cu3 Cu7 98.91(12) . . ?
S2 Cu3 Cu7 102.41(4) . . ?
S5 Cu3 Cu7 106.45(4) . . ?
Cu2 Cu3 Cu7 66.11(2) . . ?
Cu1B Cu3 Cu7 59.38(7) . . ?
C33 Cu3 Cu1B 137.89(15) . 4 ?
S2 Cu3 Cu1B 95.75(9) . 4 ?
S5 Cu3 Cu1B 53.35(7) . 4 ?
Cu2 Cu3 Cu1B 123.63(7) . 4 ?
C33 Cu3 Cu1 45.62(13) . . ?
S2 Cu3 Cu1 163.43(5) . . ?
S5 Cu3 Cu1 90.30(5) . . ?
Cu2 Cu3 Cu1 68.76(4) . . ?
C23 Cu4 S6 120.01(12) . 4 ?
C23 Cu4 S1 114.91(12) . . ?
S6 Cu4 S1 116.70(4) 4 . ?
C23 Cu4 Cu6 46.13(12) . . ?
S6 Cu4 Cu6 95.43(3) 4 . ?
S1 Cu4 Cu6 146.93(4) . . ?
C23 Cu4 Cu7 94.26(12) . . ?
S6 Cu4 Cu7 99.93(4) 4 . ?
S1 Cu4 Cu7 105.06(4) . . ?
Cu6 Cu4 Cu7 58.932(19) . . ?
C23 Cu4 Cu5 43.45(12) . . ?
S6 Cu4 Cu5 147.28(4) 4 . ?
S1 Cu4 Cu5 94.96(3) . . ?
Cu6 Cu4 Cu5 52.204(19) . . ?
Cu7 Cu4 Cu5 61.56(2) . . ?
C23 Cu4 Cu2 133.57(12) . . ?
S6 Cu4 Cu2 103.15(4) 4 . ?
S1 Cu4 Cu2 49.64(3) . . ?
Cu6 Cu4 Cu2 118.29(3) . . ?
Cu7 Cu4 Cu2 60.08(2) . . ?
Cu5 Cu4 Cu2 90.78(2) . . ?
C23 Cu4 Cu6 135.48(12) . 4 ?
S6 Cu4 Cu6 48.77(3) 4 4 ?
S1 Cu4 Cu6 105.36(4) . 4 ?
Cu6 Cu4 Cu6 89.51(2) . 4 ?
Cu5 Cu4 Cu6 117.47(3) . 4 ?
Cu2 Cu4 Cu6 63.81(2) . 4 ?
C23 Cu5 S4 131.70(13) . . ?
C23 Cu5 S2 115.54(13) . . ?
S4 Cu5 S2 106.90(4) . . ?
C23 Cu5 Cu6 51.61(13) . . ?
S4 Cu5 Cu6 99.36(3) . . ?
S2 Cu5 Cu6 148.91(4) . . ?
C23 Cu5 Cu1B 141.33(15) . 4 ?
S4 Cu5 Cu1B 52.16(8) . 4 ?
S2 Cu5 Cu1B 92.60(9) . 4 ?
Cu6 Cu5 Cu1B 90.52(8) . 4 ?
C23 Cu5 Cu4 46.36(12) . . ?
S4 Cu5 Cu4 157.61(4) . . ?
S2 Cu5 Cu4 89.20(3) . . ?
Cu6 Cu5 Cu4 61.33(2) . . ?
Cu1B Cu5 Cu4 113.11(7) 4 . ?
C23 Cu5 Cu7 94.33(13) . . ?
S4 Cu5 Cu7 102.73(4) . . ?
S2 Cu5 Cu7 96.84(4) . . ?
Cu6 Cu5 Cu7 60.67(3) . . ?
Cu1B Cu5 Cu7 54.42(7) 4 . ?
Cu4 Cu5 Cu7 58.99(2) . . ?
C23 Cu6 S3 128.01(13) . . ?
C23 Cu6 S6 115.40(13) . . ?
S3 Cu6 S6 105.96(4) . . ?
C23 Cu6 Cu5 51.10(12) . . ?
S3 Cu6 Cu5 95.10(3) . . ?
S6 Cu6 Cu5 158.31(4) . . ?
C23 Cu6 Cu4 48.88(12) . . ?
S3 Cu6 Cu4 158.50(4) . . ?
S6 Cu6 Cu4 91.87(3) . . ?
Cu5 Cu6 Cu4 66.46(2) . . ?
C23 Cu6 Cu7 99.44(12) . . ?
S3 Cu6 Cu7 101.17(3) . . ?
S6 Cu6 Cu7 102.25(4) . . ?
Cu5 Cu6 Cu7 67.88(2) . . ?
Cu4 Cu6 Cu7 62.52(2) . . ?
C23 Cu6 Cu4 138.29(12) . 4 ?
S3 Cu6 Cu4 92.82(3) . 4 ?
S6 Cu6 Cu4 48.07(3) . 4 ?
Cu5 Cu6 Cu4 127.21(3) . 4 ?
Cu4 Cu6 Cu4 90.25(2) . 4 ?
Cu1B Cu7 Cu1B 87.18(18) 4 . ?
Cu1B Cu7 Cu3 61.44(9) 4 . ?
Cu1B Cu7 Cu3 57.44(9) . . ?
Cu3 Cu7 Cu3 90.90(4) . 4 ?
Cu1B Cu7 Cu6 89.34(9) 4 . ?
Cu1B Cu7 Cu6 174.83(9) . . ?
Cu3 Cu7 Cu6 117.463(16) . . ?
Cu3 Cu7 Cu6 119.495(16) 4 . ?
Cu3 Cu7 Cu6 119.495(16) . 4 ?
Cu3 Cu7 Cu6 117.461(16) 4 4 ?
Cu6 Cu7 Cu6 94.38(4) . 4 ?
Cu1B Cu7 Cu4 120.67(9) 4 . ?
Cu1B Cu7 Cu4 120.38(9) . . ?
Cu3 Cu7 Cu4 89.129(16) . . ?
Cu3 Cu7 Cu4 177.685(17) 4 . ?
Cu6 Cu7 Cu4 58.55(2) . . ?
Cu6 Cu7 Cu4 64.45(2) 4 . ?
Cu3 Cu7 Cu4 177.684(17) . 4 ?
Cu3 Cu7 Cu4 89.129(16) 4 4 ?
Cu6 Cu7 Cu4 64.45(2) . 4 ?
Cu6 Cu7 Cu4 58.55(2) 4 4 ?
Cu4 Cu7 Cu4 90.94(4) . 4 ?
Cu3 Cu7 Cu2 121.26(3) . 4 ?
Cu3 Cu7 Cu2 52.860(18) 4 4 ?
Cu6 Cu7 Cu2 66.969(18) . 4 ?
Cu6 Cu7 Cu2 118.26(3) 4 4 ?
Cu4 Cu7 Cu2 125.33(3) . 4 ?
Cu4 Cu7 Cu2 60.433(17) 4 4 ?
Cu1B Cu7 Cu2 114.29(9) 4 . ?
Cu1B Cu7 Cu2 60.07(9) . . ?
Cu3 Cu7 Cu2 52.860(18) . . ?
Cu3 Cu7 Cu2 121.26(3) 4 . ?
Cu6 Cu7 Cu2 118.26(3) . . ?
Cu6 Cu7 Cu2 66.970(18) 4 . ?
Cu4 Cu7 Cu2 60.433(17) . . ?
Cu4 Cu7 Cu2 125.33(3) 4 . ?
Cu2 Cu7 Cu2 173.06(5) 4 . ?
Cu1B Cu7 Cu5 61.58(9) 4 . ?
Cu1B Cu7 Cu5 123.41(9) . . ?
Cu3 Cu7 Cu5 66.115(18) . . ?
Cu3 Cu7 Cu5 118.51(3) 4 . ?
Cu6 Cu7 Cu5 51.444(17) . . ?
Cu6 Cu7 Cu5 123.59(3) 4 . ?
Cu4 Cu7 Cu5 59.447(18) . . ?
Cu4 Cu7 Cu5 115.85(3) 4 . ?
Cu2 Cu7 Cu5 90.582(16) 4 . ?
Cu2 Cu7 Cu5 89.775(16) . . ?
Cu3 Cu7 Cu5 118.50(3) . 4 ?
Cu3 Cu7 Cu5 66.113(18) 4 4 ?
Cu6 Cu7 Cu5 123.59(3) . 4 ?
Cu6 Cu7 Cu5 51.445(17) 4 4 ?
Cu4 Cu7 Cu5 115.85(3) . 4 ?
Cu4 Cu7 Cu5 59.448(18) 4 4 ?
Cu2 Cu7 Cu5 89.775(16) 4 4 ?
Cu2 Cu7 Cu5 90.582(16) . 4 ?
Cu5 Cu7 Cu5 174.09(5) . 4 ?
C1 N1 C5 122.9(6) . . ?
C1 N1 C2 121.5(8) . . ?
C5 N1 C2 115.6(8) . . ?
C1 N1B C2B 110(2) . . ?
C1 N1B C5B 118.5(14) . . ?
C2B N1B C5B 105(2) . . ?
C8 N2 C9 122.8(4) . . ?
C8 N2 C12 122.6(4) . . ?
C9 N2 C12 114.6(3) . . ?
C15 N3 C16 122.7(2) . . ?
C15 N3 C16 122.7(2) . 4 ?
C16 N3 C16 114.5(5) . 4 ?
C19 N4 C20 123.3(2) . . ?
C19 N4 C20 123.3(2) . 4 ?
C20 N4 C20 113.5(5) . 4 ?
F15 P1 F15 178.2(13) 4_565 . ?
F15 P1 F13 88.6(6) 4_565 . ?
F15 P1 F13 90.2(7) . . ?
F15 P1 F13 90.2(7) 4_565 4_565 ?
F15 P1 F13 88.6(6) . 4_565 ?
F13 P1 F13 92.1(4) . 4_565 ?
F15 P1 F14 90.7(8) 4_565 . ?
F15 P1 F14 90.5(5) . . ?
F13 P1 F14 85.6(3) . . ?
F13 P1 F14 177.5(4) 4_565 . ?
F15 P1 F14 90.5(5) 4_565 4_565 ?
F15 P1 F14 90.7(8) . 4_565 ?
F13 P1 F14 177.5(4) . 4_565 ?
F13 P1 F14 85.6(3) 4_565 4_565 ?
F14 P1 F14 96.7(5) . 4_565 ?
C1 S1 Cu2 107.48(16) . . ?
C1 S1 Cu4 100.30(16) . . ?
Cu2 S1 Cu4 79.78(4) . . ?
C1 S2 Cu3 110.14(16) . . ?
C1 S2 Cu5 103.05(16) . . ?
Cu3 S2 Cu5 87.06(4) . . ?
C8 S3 Cu6 112.03(15) . . ?
C8 S3 Cu2 99.30(14) . 4 ?
Cu6 S3 Cu2 87.11(4) . 4 ?
C8 S4 Cu5 108.69(15) . . ?
C8 S4 Cu1 95.90(15) . 4 ?
Cu5 S4 Cu1 91.00(6) . 4 ?
C8 S4 Cu1B 95.29(17) . 4 ?
Cu5 S4 Cu1B 78.04(8) . 4 ?
Cu1 S4 Cu1B 13.87(6) 4 4 ?
C15 S5 Cu1 104.31(12) . 4 ?
C15 S5 Cu3 109.30(14) . . ?
Cu1 S5 Cu3 87.75(5) 4 . ?
C15 S5 Cu1B 104.39(17) . 4 ?
Cu1 S5 Cu1B 13.93(7) 4 4 ?
Cu3 S5 Cu1B 74.46(8) . 4 ?
C19 S6 Cu4 105.71(13) . 4 ?
C19 S6 Cu6 109.24(13) . . ?
Cu4 S6 Cu6 83.16(4) 4 . ?
O1 C44 C43 111.0(10) . . ?
C43 C44 C45 139.9(18) . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_3e
_audit_block_doi                 10.5517/ccdc.csd.cc1yy300
_database_code_depnum_ccdc_archive 'CCDC 1815422'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C175 H262 Cl2 Cu24 F12 N12 O P2 S24'
_chemical_formula_weight         5205.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6501(6)
_cell_length_b                   19.8146(6)
_cell_length_c                   32.8484(11)
_cell_angle_alpha                86.5157(9)
_cell_angle_beta                 89.7691(9)
_cell_angle_gamma                75.7750(8)
_cell_volume                     11114.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9676
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.561
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83631
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.062
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             39024
_reflns_number_gt                28512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# SQUEEZE RESULTS (Version = 150618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.028  0.741  0.502        12         1 ' '
   2  0.106  0.357  0.890        44         7 ' '
   3  0.119  0.990  0.381         7         0 ' '
   4  0.500  1.000  0.500       261        54 ' '
   5  0.229  0.834  0.928        12         2 ' '
   6  0.452  0.747  0.987       111        32 ' '
   7  0.333  0.958  0.357         7         0 ' '
   8  0.370  0.023  0.399         8         0 ' '
   9  0.550  0.253  0.013       112        33 ' '
  10  0.631  0.977  0.602         9         0 ' '
  11  0.667  0.043  0.643         7         0 ' '
  12  0.777  0.162  0.075        11         2 ' '
  13  0.894  0.643  0.110        44         7 ' '
  14  0.881  0.010  0.619         7         0 ' '
  15  0.972  0.259  0.497        12         1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    1    0     1.387
    4    8    0     8.691
   -4   -8    1     8.748
    1   -2    1     2.783
    0   -1    1     1.263
    0    0    1     0.621
    0    1    1     1.197
    1    1    1     1.498
    3    6    1     6.503
    4    8    1     8.680
   -5   -7    2     8.483
   -4   -6    2     7.141
   -3   -5    2     5.831
    0   -1    2     1.684
   -1    0    2     1.711
    0    0    2     1.242
    1    4    2     4.235
    2    4    2     4.443
    4    8    2     8.713
   -3   -9    3     9.682
   -6   -8    3     9.973
   -6   -7    3     9.262
   -3    0    3     4.012
    1    1    3     2.281
   -2   -2    4     3.795
    0    2    4     3.169
   -6   -7    5     9.645
   -4   -3    5     6.001
    0    0    5     3.107
    2    0    5     3.937
   -4    2    6     6.698
    2   -1    8     5.810
    5    3   12     9.522
_platon_squeeze_void_probe_radius       1.20
_platon_squeeze_details


# TITL 1 in P-1
# CELL   17.6501 19.8146 32.8484 86.52 89.77 75.78
# SPGR P-1
# Solvent Accessible Volume =       667
# Electrons Found in S.A.V. =       140
# Note: Atoms in Void are Labelled as Cxxx and Qxxx 
# for all Others
# C101 0.622 1.003 0.428 !       3.21 eA-3
# C102 0.667 1.002 0.474 !       2.97 eA-3
# C103 0.644 0.029 0.406 !       2.82 eA-3
# C104 0.579 0.970 0.430 !       2.32 eA-3
# Q105 0.643 0.721 0.035 !       2.28 eA-3
# C106 0.529 0.984 0.480 !       2.00 eA-3
# C107 0.589 0.983 0.464 !       1.92 eA-3
# Q108 0.407 0.782 0.031 !       1.79 eA-3
# Q109 0.521 0.826 0.284 !       1.75 eA-3
# Q110 0.651 0.753 0.187 !       1.74 eA-3
# C111 0.501 0.311-0.002 !       1.73 eA-3
# C112 0.471 0.765 0.015 !       1.67 eA-3
# Q113 0.729 0.512 0.449 !       1.64 eA-3
# Q114 0.799 0.860 0.169 !       1.60 eA-3
# Q115 0.034 0.702 0.299 !       1.59 eA-3
# Q116 0.252 0.574 0.405 !       1.53 eA-3
# Q117 0.042 0.612 0.432 !       1.52 eA-3
# Q118 0.850 0.245 0.064 !       1.47 eA-3
# Q119 0.176 0.591 0.425 !       1.44 eA-3
# Q120 0.159 0.653 0.445 !       1.40 eA-3
# C121 0.518 0.813 0.009 !       1.38 eA-3
# Q122 0.376 0.722 0.084 !       1.38 eA-3
# C123 0.529 0.297 0.016 !       1.33 eA-3
# Q124 0.720 0.759 0.214 !       1.31 eA-3
# C125 0.515 0.264 0.011 !       1.31 eA-3
# Q126 0.785 0.669 0.088 !       1.30 eA-3
# Q127 0.956 0.701 0.314 !       1.30 eA-3
# Q128 0.021 0.636 0.448 !       1.30 eA-3
# Q129 0.123 0.561 0.415 !       1.25 eA-3
# Q130 0.793 0.241 0.040 !       1.22 eA-3
# Q131 0.823 0.843 0.149 !       1.22 eA-3
# Q132 0.308 0.690 0.103 !       1.21 eA-3
# Q133 0.653 0.704 0.083 !       1.17 eA-3
# Q134 0.769 0.688 0.077 !       1.17 eA-3
# Q135 0.575 0.674 0.033 !       1.15 eA-3
# Q136 0.737 0.886 0.204 !       1.15 eA-3
# Q137 0.717 0.738 0.029 !       1.12 eA-3
# Q138 0.307 0.842 0.345 !       1.09 eA-3
# Q139 0.749 0.849 0.448 !       1.08 eA-3
# Q140 0.754 0.840 0.184 !       1.07 eA-3
# Q141 0.857 0.659 0.070 !       1.07 eA-3
# Q142 0.753 0.362-0.004 !       1.07 eA-3
# Q143 0.071 0.678 0.456 !       1.06 eA-3
# Q144 0.739 0.277 0.017 !       1.06 eA-3
# Q145 0.749 0.799 0.394 !       1.06 eA-3
# Q146 0.391 0.636 0.103 !       1.05 eA-3
# Q147 0.373 0.640 0.080 !       1.02 eA-3
# Q148 0.885 0.731 0.281 !       1.02 eA-3
# Q149 0.583 0.183 0.034 !       1.01 eA-3
# Q150 0.852 0.578 0.108 !       1.01 eA-3
# Q151 0.422 0.157 0.139 !       1.00 eA-3
# Q152 0.827 0.544 0.135 !       1.00 eA-3
# C153 0.549 0.250 0.031 !       0.96 eA-3
# Q154 0.273 0.909 0.021 !       0.96 eA-3
# Q155 0.621 0.779 0.030 !       0.96 eA-3
# Q156 0.646 0.186 0.048 !       0.93 eA-3
# C157 0.561 0.217 0.014 !       0.92 eA-3
# Q158 0.565 0.172 0.019 !       0.92 eA-3
# Q159 0.276 0.716 0.150 !       0.91 eA-3
# Q160 0.598 0.297 0.098 !       0.90 eA-3
# Q161 0.029 0.152 0.166 !       0.90 eA-3
# Q162 0.578 0.777 0.035 !       0.90 eA-3
# Q163 0.571 0.674 0.010 !       0.89 eA-3
# C164 0.701 0.202 0.047 !       0.89 eA-3
# Q165 0.047 0.052 0.267 !       0.87 eA-3
# Q166 0.889 0.615 0.068 !       0.87 eA-3
# Q167 0.662 0.941 0.309 !       0.86 eA-3
# Q168 0.701 0.923 0.337 !       0.86 eA-3
# Q169 0.688 0.997 0.092 !       0.85 eA-3
# Q170 0.656 0.120 0.063 !       0.85 eA-3
# C171 0.662 0.233 0.026 !       0.85 eA-3
# Q172 0.026 0.141 0.230 !       0.85 eA-3
# Q173 0.062 0.893 0.226 !       0.84 eA-3
# Q174 0.607 0.139 0.032 !       0.84 eA-3
# Q175 0.327 0.108 0.020 !       0.83 eA-3
# Q176 0.662 0.954 0.290 !       0.83 eA-3
# Q177 0.747 0.683 0.248 !       0.83 eA-3
# Q178 0.409 0.515 0.390 !       0.83 eA-3
# Q179 0.265 0.494 0.336 !       0.82 eA-3
# Q180 0.018 0.955 0.148 !       0.82 eA-3
# C181 0.594 0.264 0.020 !       0.82 eA-3
# Q182 0.837 0.548 0.242 !       0.81 eA-3
# Q183 0.468 0.841 0.390 !       0.81 eA-3
# Q184 0.379 0.192 0.172 !       0.80 eA-3
# Q185 0.545 0.735 0.012 !       0.80 eA-3
# Q186 0.880 0.495 0.218 !       0.78 eA-3
# Q187 0.529 0.733 0.038 !       0.78 eA-3
# Q188 0.308 0.733 0.457 !       0.78 eA-3
# Q189 0.359 0.305 0.005 !       0.78 eA-3
# Q190 0.751 0.666 0.366 !       0.77 eA-3
# Q191 0.722 0.876 0.304 !       0.76 eA-3
# Q192 0.797 0.718 0.117 !       0.76 eA-3
# Q193 0.702 0.154 0.052 !       0.76 eA-3
# Q194 0.829 0.497 0.484 !       0.76 eA-3
# C195 0.520 0.308 0.044 !       0.75 eA-3
# Q196 0.824 0.712 0.468 !       0.75 eA-3
# Q197 0.739 0.130 0.051 !       0.74 eA-3
# Q198 0.861 0.767 0.419 !       0.74 eA-3
# Q199 0.794 0.496 0.223 !       0.74 eA-3

;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+35.4869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39024
_refine_ls_number_parameters     2284
_refine_ls_number_restraints     1702
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3348(4) 0.3448(3) 0.21732(18) 0.0364(13) Uani 1 1 d . . . . .
C2 C 0.2129(4) 0.3324(4) 0.1847(2) 0.0466(16) Uani 1 1 d . . . . .
H2A H 0.193461 0.327938 0.212856 0.056 Uiso 1 1 calc R U . . .
H2B H 0.202052 0.294094 0.169522 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1696(5) 0.4016(4) 0.1645(2) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.176035 0.439808 0.181216 0.073 Uiso 1 1 calc R U . . .
H3B H 0.192417 0.408168 0.137407 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0836(5) 0.4056(5) 0.1594(3) 0.072(2) Uani 1 1 d . . . . .
H4A H 0.060419 0.402184 0.186732 0.086 Uiso 1 1 calc R U . . .
H4B H 0.077700 0.365050 0.144633 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0386(6) 0.4723(6) 0.1364(4) 0.103(4) Uani 1 1 d . . . . .
H5A H 0.042683 0.512604 0.151307 0.155 Uiso 1 1 calc R U . . .
H5B H -0.016474 0.471436 0.133938 0.155 Uiso 1 1 calc R U . . .
H5C H 0.060623 0.475652 0.109136 0.155 Uiso 1 1 calc R U . . .
C6 C 0.3394(5) 0.2975(5) 0.1494(2) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.385624 0.316810 0.144797 0.080 Uiso 1 1 calc R U . . .
H6B H 0.303929 0.312286 0.125519 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3647(6) 0.2207(6) 0.1532(3) 0.088(3) Uani 1 1 d . . . . .
H7A H 0.318956 0.200616 0.157464 0.105 Uiso 1 1 calc R U . . .
H7B H 0.401003 0.205155 0.176694 0.105 Uiso 1 1 calc R U . . .
C8 C 0.4068(7) 0.1962(6) 0.1126(4) 0.102(3) Uani 1 1 d . . . . .
H8A H 0.372832 0.217009 0.088814 0.122 Uiso 1 1 calc R U . . .
H8B H 0.456121 0.211294 0.110094 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4222(12) 0.1243(8) 0.1135(5) 0.171(8) Uani 1 1 d . . . . .
H9A H 0.439846 0.104732 0.140908 0.257 Uiso 1 1 calc R U . . .
H9B H 0.463039 0.106734 0.093780 0.257 Uiso 1 1 calc R U . . .
H9C H 0.374496 0.110425 0.106373 0.257 Uiso 1 1 calc R U . . .
C10 C 0.5449(4) 0.5594(3) 0.20562(19) 0.0396(14) Uani 1 1 d . . . . .
C11 C 0.5727(5) 0.6658(4) 0.1718(3) 0.062(2) Uani 1 1 d D . . . .
H11A H 0.564265 0.681055 0.142550 0.075 Uiso 1 1 calc R U . A 1
H11B H 0.525205 0.689415 0.186311 0.075 Uiso 1 1 calc R U . A 1
C12 C 0.638(2) 0.6916(14) 0.1865(8) 0.069(3) Uani 0.5 1 d D . P B 1
H12A H 0.623044 0.743206 0.183081 0.083 Uiso 0.5 1 calc R U P B 1
H12B H 0.683267 0.674986 0.168771 0.083 Uiso 0.5 1 calc R U P B 1
C13 C 0.6637(10) 0.6705(10) 0.2310(5) 0.080(3) Uani 0.5 1 d D . P B 1
H13A H 0.670952 0.619452 0.235706 0.096 Uiso 0.5 1 calc R U P B 1
H13B H 0.621389 0.693456 0.249114 0.096 Uiso 0.5 1 calc R U P B 1
C14 C 0.7398(13) 0.6896(14) 0.2429(8) 0.116(6) Uani 0.5 1 d D U P B 1
H14A H 0.779635 0.674080 0.222338 0.174 Uiso 0.5 1 calc R U P B 1
H14B H 0.758339 0.666534 0.269526 0.174 Uiso 0.5 1 calc R U P B 1
H14C H 0.729849 0.740230 0.244427 0.174 Uiso 0.5 1 calc R U P B 1
C12B C 0.6459(16) 0.6755(11) 0.1937(10) 0.069(3) Uani 0.5 1 d D . P B 2
H12C H 0.643949 0.662064 0.223181 0.083 Uiso 0.5 1 calc R U P B 2
H12D H 0.693468 0.645406 0.182330 0.083 Uiso 0.5 1 calc R U P B 2
C13B C 0.6486(11) 0.7520(9) 0.1879(6) 0.080(3) Uani 0.5 1 d D U P B 2
H13C H 0.599972 0.781367 0.198783 0.096 Uiso 0.5 1 calc R U P B 2
H13D H 0.649994 0.764629 0.158327 0.096 Uiso 0.5 1 calc R U P B 2
C14B C 0.7191(13) 0.7684(14) 0.2089(8) 0.116(6) Uani 0.5 1 d D U P B 2
H14D H 0.709688 0.770852 0.238230 0.174 Uiso 0.5 1 calc R U P B 2
H14E H 0.726370 0.813182 0.197511 0.174 Uiso 0.5 1 calc R U P B 2
H14F H 0.766102 0.731485 0.204248 0.174 Uiso 0.5 1 calc R U P B 2
C15 C 0.6254(4) 0.5501(4) 0.1436(2) 0.0533(17) Uani 1 1 d D . . . .
H15A H 0.653325 0.503522 0.155392 0.064 Uiso 1 1 calc R U . . .
H15B H 0.665038 0.574835 0.133769 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5751(4) 0.5416(4) 0.10803(19) 0.0608(19) Uani 1 1 d D . . . .
H16A H 0.547137 0.588204 0.096246 0.073 Uiso 1 1 calc R U . . .
H16B H 0.535640 0.516750 0.117811 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6243(5) 0.5009(5) 0.0751(2) 0.075(2) Uani 1 1 d D . . . .
H17A H 0.653104 0.454660 0.086980 0.090 Uiso 1 1 calc R U . . .
H17B H 0.663084 0.526241 0.064890 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5731(7) 0.4911(7) 0.0394(3) 0.107(4) Uani 1 1 d D . . . .
H18A H 0.532799 0.468259 0.049694 0.160 Uiso 1 1 calc R U . . .
H18B H 0.605583 0.461976 0.019725 0.160 Uiso 1 1 calc R U . . .
H18C H 0.548093 0.536656 0.026092 0.160 Uiso 1 1 calc R U . . .
C19 C 0.2168(4) 0.6325(3) 0.3051(2) 0.0482(17) Uani 1 1 d . . . . .
C20 C 0.1652(6) 0.7538(4) 0.3204(3) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.112698 0.786309 0.318148 0.089 Uiso 1 1 calc R U . . .
H20B H 0.197194 0.766389 0.297737 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2031(5) 0.7619(4) 0.3611(3) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.253263 0.726193 0.364676 0.083 Uiso 1 1 calc R U . . .
H21B H 0.168461 0.753948 0.383753 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2181(7) 0.8350(5) 0.3631(4) 0.108(4) Uani 1 1 d . . . . .
H22A H 0.256730 0.841190 0.342105 0.129 Uiso 1 1 calc R U . . .
H22B H 0.168899 0.870763 0.356906 0.129 Uiso 1 1 calc R U . . .
C23 C 0.2470(11) 0.8448(9) 0.4026(6) 0.196(9) Uani 1 1 d . . . . .
H23A H 0.206961 0.842847 0.423070 0.293 Uiso 1 1 calc R U . . .
H23B H 0.259455 0.890424 0.402241 0.293 Uiso 1 1 calc R U . . .
H23C H 0.294224 0.807997 0.409369 0.293 Uiso 1 1 calc R U . . .
C24 C 0.0782(6) 0.6726(5) 0.3252(3) 0.089(3) Uani 1 1 d D . . . .
H24A H 0.074277 0.630373 0.311492 0.107 Uiso 1 1 calc R U . C 1
H24B H 0.040510 0.712486 0.311185 0.107 Uiso 1 1 calc R U . C 1
C25 C 0.049(3) 0.6648(18) 0.3692(8) 0.108(6) Uani 0.5 1 d D U P D 1
H25A H -0.006000 0.661738 0.367041 0.130 Uiso 0.5 1 calc R U P D 1
H25B H 0.047952 0.709027 0.381951 0.130 Uiso 0.5 1 calc R U P D 1
C26 C 0.091(2) 0.6047(15) 0.3998(9) 0.130(5) Uani 0.5 1 d D U P D 1
H26A H 0.090333 0.558184 0.390618 0.156 Uiso 0.5 1 calc R U P D 1
H26B H 0.145101 0.606650 0.406035 0.156 Uiso 0.5 1 calc R U P D 1
C27 C 0.0351(15) 0.6261(15) 0.4355(6) 0.128(6) Uani 0.5 1 d D U P D 1
H27A H 0.051922 0.593244 0.459106 0.191 Uiso 0.5 1 calc R U P D 1
H27B H 0.035919 0.673210 0.442605 0.191 Uiso 0.5 1 calc R U P D 1
H27C H -0.018102 0.625406 0.427398 0.191 Uiso 0.5 1 calc R U P D 1
C25B C 0.044(3) 0.6869(18) 0.3678(7) 0.108(6) Uani 0.5 1 d D . P D 2
H25C H -0.012353 0.688637 0.367938 0.130 Uiso 0.5 1 calc R U P D 2
H25D H 0.051663 0.731719 0.376646 0.130 Uiso 0.5 1 calc R U P D 2
C26B C 0.090(2) 0.6251(13) 0.3959(12) 0.130(5) Uani 0.5 1 d D . P D 2
H26C H 0.142666 0.610845 0.383717 0.156 Uiso 0.5 1 calc R U P D 2
H26D H 0.097891 0.645478 0.421938 0.156 Uiso 0.5 1 calc R U P D 2
C27B C 0.0671(16) 0.5565(13) 0.4082(8) 0.128(6) Uani 0.5 1 d D . P D 2
H27D H 0.107396 0.526937 0.426347 0.191 Uiso 0.5 1 calc R U P D 2
H27E H 0.016975 0.567017 0.422354 0.191 Uiso 0.5 1 calc R U P D 2
H27F H 0.062275 0.531978 0.383684 0.191 Uiso 0.5 1 calc R U P D 2
C28 C 0.3306(3) 0.3501(3) 0.41212(18) 0.0346(13) Uani 1 1 d . . . . .
C29 C 0.3500(4) 0.2645(4) 0.4714(2) 0.0477(16) Uani 1 1 d . . . . .
H29A H 0.318243 0.271170 0.496414 0.057 Uiso 1 1 calc R U . . .
H29B H 0.396917 0.282192 0.475859 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3753(5) 0.1884(4) 0.4650(3) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.399031 0.163752 0.490717 0.080 Uiso 1 1 calc R U . . .
H30B H 0.328359 0.171504 0.459209 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4310(7) 0.1689(5) 0.4322(3) 0.091(3) Uani 1 1 d . . . . .
H31A H 0.411757 0.200393 0.407918 0.109 Uiso 1 1 calc R U . . .
H31B H 0.430603 0.121077 0.425243 0.109 Uiso 1 1 calc R U . . .
C32 C 0.5137(7) 0.1705(7) 0.4400(6) 0.165(8) Uani 1 1 d . . . . .
H32A H 0.515548 0.217378 0.447212 0.247 Uiso 1 1 calc R U . . .
H32B H 0.544442 0.158543 0.415422 0.247 Uiso 1 1 calc R U . . .
H32C H 0.535477 0.136695 0.462568 0.247 Uiso 1 1 calc R U . . .
C33 C 0.2246(4) 0.2954(4) 0.4335(2) 0.0428(15) Uani 1 1 d . . . . .
H33A H 0.223446 0.249369 0.446603 0.051 Uiso 1 1 calc R U . . .
H33B H 0.211077 0.295318 0.404239 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1642(4) 0.3519(5) 0.4531(2) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.162865 0.397822 0.439067 0.071 Uiso 1 1 calc R U . . .
H34B H 0.178668 0.353709 0.482079 0.071 Uiso 1 1 calc R U . . .
C35 C 0.0833(5) 0.3368(6) 0.4506(3) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.084542 0.290981 0.464700 0.105 Uiso 1 1 calc R U . . .
H35B H 0.068811 0.334962 0.421639 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0221(7) 0.3943(9) 0.4705(5) 0.167(6) Uani 1 1 d . U . . .
H36A H 0.034752 0.393972 0.499528 0.251 Uiso 1 1 calc R U . . .
H36B H -0.029836 0.385684 0.467429 0.251 Uiso 1 1 calc R U . . .
H36C H 0.022577 0.439812 0.457159 0.251 Uiso 1 1 calc R U . . .
C37 C 0.5334(4) 0.5824(3) 0.3982(2) 0.0417(15) Uani 1 1 d . . . . .
C38 C 0.5635(6) 0.6904(4) 0.4182(3) 0.084(3) Uani 1 1 d . . . . .
H38A H 0.565107 0.701904 0.388521 0.101 Uiso 1 1 calc R U . . .
H38B H 0.610562 0.699578 0.430788 0.101 Uiso 1 1 calc R U . . .
C39 C 0.4929(7) 0.7368(5) 0.4352(4) 0.106(4) Uani 1 1 d . . . . .
H39A H 0.491055 0.725386 0.464906 0.127 Uiso 1 1 calc R U . . .
H39B H 0.445731 0.728107 0.422504 0.127 Uiso 1 1 calc R U . . .
C40 C 0.4920(9) 0.8126(7) 0.4280(5) 0.135(5) Uani 1 1 d . U . . .
H40A H 0.538230 0.819404 0.442651 0.162 Uiso 1 1 calc R U . . .
H40B H 0.501585 0.820028 0.398593 0.162 Uiso 1 1 calc R U . . .
C41 C 0.4283(12) 0.8683(10) 0.4380(7) 0.218(9) Uani 1 1 d . U . . .
H41A H 0.445685 0.911571 0.437931 0.327 Uiso 1 1 calc R U . . .
H41B H 0.408923 0.857996 0.465062 0.327 Uiso 1 1 calc R U . . .
H41C H 0.386235 0.873636 0.417712 0.327 Uiso 1 1 calc R U . . .
C42 C 0.6047(6) 0.5836(5) 0.4634(3) 0.089(3) Uani 1 1 d . . . . .
H42A H 0.583137 0.543680 0.472702 0.106 Uiso 1 1 calc R U . . .
H42B H 0.595794 0.617472 0.484936 0.106 Uiso 1 1 calc R U . . .
C43 C 0.6946(6) 0.5577(6) 0.4550(5) 0.132(5) Uani 1 1 d . . . . .
H43A H 0.702149 0.521535 0.434788 0.158 Uiso 1 1 calc R U . . .
H43B H 0.713284 0.597344 0.442521 0.158 Uiso 1 1 calc R U . . .
C44 C 0.7402(6) 0.5305(6) 0.4891(4) 0.127(5) Uani 1 1 d D . . . .
H44A H 0.720296 0.492993 0.503368 0.153 Uiso 1 1 calc R U . . .
H44B H 0.739426 0.567372 0.508219 0.153 Uiso 1 1 calc R U . . .
C45 C 0.8247(7) 0.5009(7) 0.4738(6) 0.172(8) Uani 1 1 d D . . . .
H45A H 0.822512 0.479886 0.447749 0.258 Uiso 1 1 calc R U . . .
H45B H 0.853416 0.465363 0.493961 0.258 Uiso 1 1 calc R U . . .
H45C H 0.851315 0.538747 0.470191 0.258 Uiso 1 1 calc R U . . .
C46 C 0.6386(3) 0.2755(3) 0.32255(18) 0.0323(12) Uani 1 1 d . . . . .
C47 C 0.6952(4) 0.1672(3) 0.2894(2) 0.0390(13) Uani 1 1 d . . . . .
H47A H 0.740189 0.127536 0.296893 0.047 Uiso 1 1 calc R U . . .
H47B H 0.712615 0.197062 0.267880 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6304(4) 0.1393(4) 0.2723(2) 0.0492(17) Uani 1 1 d . . . . .
H48A H 0.584753 0.178787 0.265637 0.059 Uiso 1 1 calc R U . . .
H48B H 0.614277 0.108080 0.293442 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6539(5) 0.0995(6) 0.2343(3) 0.080(3) Uani 1 1 d . . . . .
H49A H 0.676537 0.128618 0.214558 0.096 Uiso 1 1 calc R U . . .
H49B H 0.695021 0.056701 0.241804 0.096 Uiso 1 1 calc R U . . .
C50 C 0.5868(6) 0.0794(8) 0.2141(4) 0.128(6) Uani 1 1 d . . . . .
H50A H 0.569903 0.044116 0.231608 0.193 Uiso 1 1 calc R U . . .
H50B H 0.603679 0.060262 0.187782 0.193 Uiso 1 1 calc R U . . .
H50C H 0.543130 0.120665 0.209666 0.193 Uiso 1 1 calc R U . . .
C51 C 0.6887(4) 0.1661(3) 0.3647(2) 0.0437(15) Uani 1 1 d . . . . .
H51A H 0.679208 0.119438 0.361812 0.052 Uiso 1 1 calc R U . . .
H51B H 0.652746 0.189343 0.385710 0.052 Uiso 1 1 calc R U . . .
C52 C 0.7721(5) 0.1579(4) 0.3786(2) 0.0554(18) Uani 1 1 d . . . . .
H52A H 0.779647 0.204183 0.384683 0.067 Uiso 1 1 calc R U . . .
H52B H 0.807734 0.140086 0.356263 0.067 Uiso 1 1 calc R U . . .
C53 C 0.7933(7) 0.1083(5) 0.4164(3) 0.089(3) Uani 1 1 d . . . . .
H53A H 0.757733 0.126101 0.438859 0.107 Uiso 1 1 calc R U . . .
H53B H 0.785851 0.061976 0.410425 0.107 Uiso 1 1 calc R U . . .
C54 C 0.8771(8) 0.1006(6) 0.4300(4) 0.138(6) Uani 1 1 d . . . . .
H54A H 0.912234 0.085729 0.407342 0.207 Uiso 1 1 calc R U . . .
H54B H 0.889863 0.065578 0.452963 0.207 Uiso 1 1 calc R U . . .
H54C H 0.883321 0.145455 0.438589 0.207 Uiso 1 1 calc R U . . .
C55 C 0.3393(4) 0.5240(4) 0.2087(2) 0.0502(17) Uani 1 1 d . . . . .
C56 C 0.3330(4) 0.5129(4) 0.1727(2) 0.0506(17) Uani 1 1 d . . . . .
C57 C 0.3222(5) 0.4983(4) 0.1310(2) 0.0583(18) Uani 1 1 d . . . . .
C58 C 0.2513(6) 0.5278(5) 0.1103(2) 0.068(2) Uani 1 1 d . . . . .
H58 H 0.210858 0.559084 0.123699 0.082 Uiso 1 1 calc R U . . .
C59 C 0.2391(7) 0.5124(6) 0.0710(3) 0.088(3) Uani 1 1 d . . . . .
H59 H 0.190620 0.532178 0.057433 0.106 Uiso 1 1 calc R U . . .
C60 C 0.2995(8) 0.4670(7) 0.0516(3) 0.104(4) Uani 1 1 d . . . . .
H60 H 0.292170 0.455264 0.024500 0.125 Uiso 1 1 calc R U . . .
C61 C 0.3678(8) 0.4400(6) 0.0711(3) 0.105(4) Uani 1 1 d . . . . .
H61 H 0.408656 0.409780 0.057260 0.126 Uiso 1 1 calc R U . . .
C62 C 0.3806(6) 0.4546(5) 0.1103(2) 0.072(2) Uani 1 1 d . . . . .
H62 H 0.429684 0.434566 0.123232 0.086 Uiso 1 1 calc R U . . .
C63 C 0.3243(4) 0.5552(3) 0.3950(2) 0.0460(16) Uani 1 1 d . . . . .
C64 C 0.3155(5) 0.5885(4) 0.4269(2) 0.0599(19) Uani 1 1 d . . . . .
C65 C 0.3099(12) 0.6325(8) 0.4614(5) 0.0725(15) Uani 0.5 1 d G . P E 1
C66 C 0.3734(11) 0.6176(9) 0.4882(6) 0.0725(15) Uani 0.5 1 d G . P E 1
H66 H 0.417319 0.580201 0.483598 0.087 Uiso 0.5 1 calc R U P E 1
C67 C 0.3727(8) 0.6575(9) 0.5216(5) 0.0725(15) Uani 0.5 1 d G . P E 1
H67 H 0.416154 0.647278 0.539925 0.087 Uiso 0.5 1 calc R U P E 1
C68 C 0.3085(7) 0.7122(7) 0.5283(4) 0.0725(15) Uani 0.5 1 d G . P E 1
H68 H 0.308061 0.739457 0.551153 0.087 Uiso 0.5 1 calc R U P E 1
C69 C 0.2450(7) 0.7271(6) 0.5015(4) 0.0725(15) Uani 0.5 1 d G . P E 1
H69 H 0.201133 0.764558 0.506054 0.087 Uiso 0.5 1 calc R U P E 1
C70 C 0.2457(9) 0.6873(7) 0.4680(4) 0.0725(15) Uani 0.5 1 d G . P E 1
H70 H 0.202296 0.697481 0.449727 0.087 Uiso 0.5 1 calc R U P E 1
C65B C 0.3049(11) 0.6259(8) 0.4634(5) 0.0725(15) Uani 0.5 1 d G . P E 2
C66B C 0.3671(9) 0.6270(10) 0.4889(6) 0.0725(15) Uani 0.5 1 d G . P E 2
H66B H 0.418557 0.602041 0.482623 0.087 Uiso 0.5 1 calc R U P E 2
C67B C 0.3541(7) 0.6648(10) 0.5237(5) 0.0725(15) Uani 0.5 1 d G . P E 2
H67B H 0.396698 0.665563 0.541126 0.087 Uiso 0.5 1 calc R U P E 2
C68B C 0.2789(7) 0.7014(7) 0.5329(4) 0.0725(15) Uani 0.5 1 d G . P E 2
H68B H 0.270020 0.727146 0.556698 0.087 Uiso 0.5 1 calc R U P E 2
C69B C 0.2166(7) 0.7002(7) 0.5074(4) 0.0725(15) Uani 0.5 1 d G . P E 2
H69B H 0.165201 0.725207 0.513766 0.087 Uiso 0.5 1 calc R U P E 2
C70B C 0.2296(9) 0.6625(7) 0.4727(4) 0.0725(15) Uani 0.5 1 d G . P E 2
H70B H 0.187059 0.661686 0.455262 0.087 Uiso 0.5 1 calc R U P E 2
C71 C 0.6371(4) 0.4896(3) 0.3097(2) 0.0465(16) Uani 1 1 d . . . . .
C72 C 0.6828(4) 0.5235(4) 0.3185(2) 0.0530(17) Uani 1 1 d . . . . .
C73 C 0.7345(5) 0.5626(4) 0.3316(3) 0.074(3) Uani 1 1 d . . . . .
C74 C 0.8134(6) 0.5331(5) 0.3389(4) 0.096(4) Uani 1 1 d . . . . .
H74 H 0.834932 0.485690 0.333418 0.116 Uiso 1 1 calc R U . . .
C75 C 0.8600(7) 0.5710(7) 0.3536(6) 0.167(8) Uani 1 1 d . . . . .
H75 H 0.914233 0.550029 0.357049 0.201 Uiso 1 1 calc R U . . .
C76 C 0.8324(8) 0.6375(8) 0.3637(7) 0.192(10) Uani 1 1 d . . . . .
H76 H 0.865712 0.661648 0.375939 0.230 Uiso 1 1 calc R U . . .
C77 C 0.7552(8) 0.6697(8) 0.3558(8) 0.210(11) Uani 1 1 d . . . . .
H77 H 0.734792 0.717336 0.360955 0.252 Uiso 1 1 calc R U . . .
C78 C 0.7072(7) 0.6304(6) 0.3400(6) 0.142(6) Uani 1 1 d . . . . .
H78 H 0.653503 0.652147 0.334945 0.171 Uiso 1 1 calc R U . . .
C79 C 0.4436(4) 0.2726(3) 0.32457(18) 0.0340(13) Uani 1 1 d . . . . .
C80 C 0.4388(3) 0.2144(3) 0.31788(19) 0.0350(13) Uani 1 1 d . . . . .
C81 C 0.4292(4) 0.1483(3) 0.3068(2) 0.0421(14) Uani 1 1 d . . . . .
C82 C 0.3876(4) 0.1462(4) 0.2710(3) 0.0561(18) Uani 1 1 d . . . . .
H82 H 0.365447 0.187970 0.255058 0.067 Uiso 1 1 calc R U . . .
C83 C 0.3787(5) 0.0818(5) 0.2588(3) 0.076(2) Uani 1 1 d . . . . .
H83 H 0.350838 0.080086 0.234381 0.091 Uiso 1 1 calc R U . . .
C84 C 0.4090(6) 0.0233(5) 0.2813(4) 0.086(3) Uani 1 1 d . . . . .
H84 H 0.402537 -0.019806 0.272545 0.103 Uiso 1 1 calc R U . . .
C85 C 0.4491(6) 0.0240(4) 0.3164(4) 0.085(3) Uani 1 1 d . . . . .
H85 H 0.469040 -0.018338 0.332273 0.102 Uiso 1 1 calc R U . . .
C86 C 0.4613(5) 0.0868(4) 0.3296(3) 0.064(2) Uani 1 1 d . . . . .
H86 H 0.491017 0.087016 0.353680 0.077 Uiso 1 1 calc R U . . .
C87 C -0.1073(7) -0.0289(5) 0.1218(4) 0.114(5) Uani 1 1 d D . . . .
C88 C -0.1051(10) -0.1342(8) 0.0800(5) 0.166(6) Uani 1 1 d D . . . .
H88A H -0.080584 -0.109707 0.058531 0.199 Uiso 1 1 calc R U . . .
H88B H -0.145651 -0.152265 0.066675 0.199 Uiso 1 1 calc R U . . .
C89 C -0.0419(12) -0.1971(7) 0.0986(6) 0.239(12) Uani 1 1 d D . . . .
H89A H -0.066524 -0.223747 0.118887 0.287 Uiso 1 1 calc R U . . .
H89B H -0.002210 -0.179538 0.113081 0.287 Uiso 1 1 calc R U . . .
C90 C -0.0005(13) -0.2469(10) 0.0661(7) 0.262(13) Uani 1 1 d D . . . .
H90A H -0.040180 -0.266225 0.052852 0.314 Uiso 1 1 calc R U . . .
H90B H 0.020380 -0.219009 0.044776 0.314 Uiso 1 1 calc R U . . .
C91 C 0.0669(17) -0.3082(14) 0.0820(9) 0.34(2) Uani 1 1 d D . . . .
H91A H 0.088971 -0.336299 0.059305 0.506 Uiso 1 1 calc R U . . .
H91B H 0.107587 -0.289936 0.094401 0.506 Uiso 1 1 calc R U . . .
H91C H 0.046863 -0.337280 0.102499 0.506 Uiso 1 1 calc R U . . .
C92 C -0.2182(10) -0.0977(11) 0.1247(7) 0.231(8) Uani 1 1 d D U . . .
H92A H -0.216542 -0.105381 0.154796 0.277 Uiso 1 1 calc R U . . .
H92B H -0.227149 -0.139721 0.112663 0.277 Uiso 1 1 calc R U . . .
C93 C -0.2844(12) -0.0312(14) 0.1109(6) 0.359(12) Uani 1 1 d D U . . .
H93A H -0.318952 -0.047468 0.092095 0.431 Uiso 1 1 calc R U . . .
H93B H -0.315620 -0.017768 0.135558 0.431 Uiso 1 1 calc R U . . .
C94 C -0.2714(16) 0.0380(16) 0.0902(9) 0.427(16) Uani 1 1 d D U . . .
H94A H -0.244420 0.061410 0.109293 0.513 Uiso 1 1 calc R U . . .
H94B H -0.239142 0.028378 0.065535 0.513 Uiso 1 1 calc R U . . .
C95 C -0.353(2) 0.0841(13) 0.0789(10) 0.46(2) Uani 1 1 d D U . . .
H95A H -0.347422 0.128409 0.065711 0.693 Uiso 1 1 calc R U . . .
H95B H -0.378606 0.060201 0.060048 0.693 Uiso 1 1 calc R U . . .
H95C H -0.383858 0.093071 0.103591 0.693 Uiso 1 1 calc R U . . .
C96 C 0.1544(4) 0.1453(4) 0.0891(2) 0.0452(16) Uani 1 1 d . . . . .
C97 C 0.1998(7) 0.1402(6) 0.0184(3) 0.099(3) Uani 1 1 d D . . . .
H97A H 0.171998 0.172177 -0.004076 0.119 Uiso 1 1 calc R U . F 1
H97B H 0.178936 0.098075 0.019703 0.119 Uiso 1 1 calc R U . F 1
C98 C 0.2872(9) 0.1187(14) 0.0084(8) 0.120(7) Uani 0.5 1 d D . P G 1
H98A H 0.294843 0.111423 -0.021076 0.144 Uiso 0.5 1 calc R U P G 1
H98B H 0.313793 0.154842 0.015851 0.144 Uiso 0.5 1 calc R U P G 1
C99 C 0.3182(15) 0.0514(12) 0.0337(8) 0.126(6) Uani 0.5 1 d D U P G 1
H99A H 0.290434 0.014956 0.028470 0.152 Uiso 0.5 1 calc R U P G 1
H99B H 0.320089 0.057935 0.063296 0.152 Uiso 0.5 1 calc R U P G 1
C100 C 0.3988(16) 0.039(2) 0.0134(11) 0.180(10) Uani 0.5 1 d D U P G 1
H1AA H 0.433135 -0.004054 0.025002 0.269 Uiso 0.5 1 calc R U P G 1
H1BA H 0.392765 0.036238 -0.016053 0.269 Uiso 0.5 1 calc R U P G 1
H1CA H 0.421917 0.078488 0.018183 0.269 Uiso 0.5 1 calc R U P G 1
C98B C 0.2851(10) 0.0968(16) 0.0214(6) 0.120(7) Uani 0.5 1 d D . P G 2
H98C H 0.317127 0.126604 0.032055 0.144 Uiso 0.5 1 calc R U P G 2
H98D H 0.287501 0.057733 0.042041 0.144 Uiso 0.5 1 calc R U P G 2
C99B C 0.3235(13) 0.0664(13) -0.0172(6) 0.126(6) Uani 0.5 1 d D . P G 2
H99C H 0.315256 0.104295 -0.039029 0.152 Uiso 0.5 1 calc R U P G 2
H99D H 0.296067 0.031511 -0.025860 0.152 Uiso 0.5 1 calc R U P G 2
C10B C 0.4112(13) 0.0315(18) -0.0142(10) 0.180(10) Uani 0.5 1 d D . P G 2
H1AB H 0.429707 0.013832 -0.040643 0.269 Uiso 0.5 1 calc R U P G 2
H1BB H 0.439654 0.065634 -0.006646 0.269 Uiso 0.5 1 calc R U P G 2
H1CB H 0.420403 -0.007382 0.006565 0.269 Uiso 0.5 1 calc R U P G 2
C101 C 0.1953(5) 0.2444(4) 0.0562(2) 0.0598(19) Uani 1 1 d . . . . .
H10D H 0.238988 0.246736 0.037641 0.072 Uiso 1 1 calc R U . . .
H10E H 0.210693 0.253806 0.083866 0.072 Uiso 1 1 calc R U . . .
C102 C 0.1222(6) 0.3013(5) 0.0419(3) 0.076(2) Uani 1 1 d . . . . .
H10F H 0.105197 0.290937 0.014839 0.091 Uiso 1 1 calc R U . . .
H10G H 0.079181 0.300846 0.061302 0.091 Uiso 1 1 calc R U . . .
C103 C 0.1384(7) 0.3723(5) 0.0393(3) 0.093(3) Uani 1 1 d . . . . .
H10H H 0.149276 0.384550 0.067101 0.111 Uiso 1 1 calc R U . . .
H10I H 0.185875 0.370601 0.022891 0.111 Uiso 1 1 calc R U . . .
C104 C 0.0747(8) 0.4264(6) 0.0214(4) 0.127(5) Uani 1 1 d . . . . .
H10J H 0.066961 0.417117 -0.007055 0.190 Uiso 1 1 calc R U . . .
H10K H 0.087378 0.471716 0.022444 0.190 Uiso 1 1 calc R U . . .
H10L H 0.026809 0.426920 0.036671 0.190 Uiso 1 1 calc R U . . .
C105 C -0.1304(4) 0.2619(3) 0.19802(18) 0.0410(15) Uani 1 1 d . . . . .
C106 C -0.2684(4) 0.3200(4) 0.1817(2) 0.0564(18) Uani 1 1 d . . . . .
H10M H -0.301594 0.365662 0.188839 0.068 Uiso 1 1 calc R U . . .
H10N H -0.281474 0.283561 0.200378 0.068 Uiso 1 1 calc R U . . .
C107 C -0.2869(5) 0.3074(5) 0.1390(2) 0.064(2) Uani 1 1 d . . . . .
H10O H -0.255650 0.260642 0.132511 0.077 Uiso 1 1 calc R U . . .
H10P H -0.270649 0.342180 0.120307 0.077 Uiso 1 1 calc R U . . .
C108 C -0.3728(6) 0.3113(6) 0.1311(4) 0.094(3) Uani 1 1 d . . . . .
H10Q H -0.405592 0.354662 0.141496 0.113 Uiso 1 1 calc R U . . .
H10R H -0.382595 0.312070 0.101391 0.113 Uiso 1 1 calc R U . . .
C109 C -0.3929(9) 0.2508(9) 0.1516(5) 0.144(5) Uani 1 1 d . . . . .
H10S H -0.350765 0.209080 0.147857 0.217 Uiso 1 1 calc R U . . .
H10T H -0.441568 0.244728 0.139858 0.217 Uiso 1 1 calc R U . . .
H10U H -0.399797 0.257962 0.180734 0.217 Uiso 1 1 calc R U . . .
C110 C -0.1684(5) 0.3902(4) 0.1816(3) 0.069(2) Uani 1 1 d D . . . .
H11C H -0.201331 0.418369 0.159276 0.083 Uiso 1 1 calc R U . H 1
H11D H -0.112751 0.385219 0.174513 0.083 Uiso 1 1 calc R U . H 1
C111 C -0.187(3) 0.4253(16) 0.2223(7) 0.102(7) Uani 0.5 1 d D . P I 1
H11E H -0.240731 0.425804 0.230831 0.123 Uiso 0.5 1 calc R U P I 1
H11F H -0.150005 0.399980 0.243957 0.123 Uiso 0.5 1 calc R U P I 1
C112 C -0.178(2) 0.5003(14) 0.2145(9) 0.137(7) Uani 0.5 1 d D U P I 1
H11G H -0.222771 0.529189 0.228492 0.164 Uiso 0.5 1 calc R U P I 1
H11H H -0.131196 0.501213 0.231153 0.164 Uiso 0.5 1 calc R U P I 1
C113 C -0.169(2) 0.5448(16) 0.1754(10) 0.173(8) Uani 0.5 1 d D U P I 1
H11I H -0.114119 0.536987 0.168311 0.259 Uiso 0.5 1 calc R U P I 1
H11J H -0.190877 0.594215 0.179953 0.259 Uiso 0.5 1 calc R U P I 1
H11K H -0.198226 0.531423 0.153028 0.259 Uiso 0.5 1 calc R U P I 1
C11A C -0.165(3) 0.4312(19) 0.2198(7) 0.102(7) Uani 0.5 1 d D . P I 2
H11L H -0.141447 0.397176 0.242335 0.123 Uiso 0.5 1 calc R U P I 2
H11M H -0.219229 0.453003 0.227542 0.123 Uiso 0.5 1 calc R U P I 2
C11B C -0.1193(17) 0.4890(13) 0.2169(10) 0.137(7) Uani 0.5 1 d D U P I 2
H11N H -0.066725 0.472095 0.229495 0.164 Uiso 0.5 1 calc R U P I 2
H11O H -0.113852 0.505008 0.188114 0.164 Uiso 0.5 1 calc R U P I 2
C11C C -0.170(2) 0.5471(16) 0.2405(11) 0.173(8) Uani 0.5 1 d D U P I 2
H11P H -0.221793 0.562641 0.227480 0.259 Uiso 0.5 1 calc R U P I 2
H11Q H -0.145424 0.586349 0.240511 0.259 Uiso 0.5 1 calc R U P I 2
H11R H -0.175490 0.529614 0.268621 0.259 Uiso 0.5 1 calc R U P I 2
C114 C -0.0655(4) -0.0339(3) 0.3064(2) 0.0483(17) Uani 1 1 d . . . . .
C115 C -0.1846(4) -0.0567(4) 0.3385(2) 0.0571(18) Uani 1 1 d . . . . .
H11S H -0.197597 -0.063949 0.367511 0.069 Uiso 1 1 calc R U . . .
H11T H -0.210396 -0.007897 0.329520 0.069 Uiso 1 1 calc R U . . .
C116 C -0.2174(5) -0.1046(6) 0.3139(3) 0.092(3) Uani 1 1 d D . . . .
H11U H -0.190956 -0.153685 0.321918 0.110 Uiso 1 1 calc R U . J 1
H11V H -0.207897 -0.095818 0.284582 0.110 Uiso 1 1 calc R U . J 1
C117 C -0.3065(9) -0.092(3) 0.3213(14) 0.168(8) Uani 0.5 1 d D . P K 1
H11W H -0.315403 -0.122796 0.344856 0.201 Uiso 0.5 1 calc R U P K 1
H11X H -0.328013 -0.043180 0.328091 0.201 Uiso 0.5 1 calc R U P K 1
C118 C -0.350(2) -0.107(2) 0.2836(12) 0.168(10) Uani 0.5 1 d D . P K 1
H11Y H -0.352830 -0.069362 0.262497 0.252 Uiso 0.5 1 calc R U P K 1
H11Z H -0.402705 -0.109903 0.291252 0.252 Uiso 0.5 1 calc R U P K 1
H1AC H -0.321408 -0.151387 0.273150 0.252 Uiso 0.5 1 calc R U P K 1
C11G C -0.3078(8) -0.0787(18) 0.3166(18) 0.168(8) Uani 0.5 1 d D . P K 2
H1AD H -0.321677 -0.058036 0.343104 0.201 Uiso 0.5 1 calc R U P K 2
H1AE H -0.326994 -0.041971 0.294681 0.201 Uiso 0.5 1 calc R U P K 2
C11H C -0.348(2) -0.138(2) 0.3123(13) 0.168(10) Uani 0.5 1 d D . P K 2
H1AF H -0.308464 -0.180931 0.306232 0.252 Uiso 0.5 1 calc R U P K 2
H1AG H -0.386506 -0.125999 0.290125 0.252 Uiso 0.5 1 calc R U P K 2
H1AH H -0.373747 -0.146733 0.337897 0.252 Uiso 0.5 1 calc R U P K 2
C119 C -0.0511(5) -0.1176(4) 0.3658(2) 0.0523(17) Uani 1 1 d . . . . .
H1AI H -0.002077 -0.142926 0.353242 0.063 Uiso 1 1 calc R U . . .
H1AJ H -0.080943 -0.152199 0.374524 0.063 Uiso 1 1 calc R U . . .
C120 C -0.0315(5) -0.0833(5) 0.4027(3) 0.070(2) Uani 1 1 d . . . . .
H12E H -0.080375 -0.060313 0.416254 0.084 Uiso 1 1 calc R U . . .
H12F H -0.004088 -0.046970 0.393902 0.084 Uiso 1 1 calc R U . . .
C121 C 0.0198(7) -0.1358(6) 0.4327(3) 0.101(4) Uani 1 1 d . . . . .
H12G H 0.066820 -0.161349 0.418496 0.121 Uiso 1 1 calc R U . . .
H12H H -0.009142 -0.170157 0.442963 0.121 Uiso 1 1 calc R U . . .
C122 C 0.0451(8) -0.1010(8) 0.4686(4) 0.129(5) Uani 1 1 d . . . . .
H12I H 0.081221 -0.073147 0.459105 0.194 Uiso 1 1 calc R U . . .
H12J H 0.071188 -0.136883 0.489213 0.194 Uiso 1 1 calc R U . . .
H12K H -0.000994 -0.070717 0.480448 0.194 Uiso 1 1 calc R U . . .
C123 C 0.1914(3) 0.1340(3) 0.28698(19) 0.0339(12) Uani 1 1 d . . . . .
C124 C 0.1972(4) 0.2436(3) 0.3162(2) 0.0417(14) Uani 1 1 d . . . . .
H12L H 0.213818 0.258287 0.288914 0.050 Uiso 1 1 calc R U . . .
H12M H 0.231572 0.255653 0.336799 0.050 Uiso 1 1 calc R U . . .
C125 C 0.1129(4) 0.2835(3) 0.3232(2) 0.0441(15) Uani 1 1 d . . . . .
H12N H 0.077341 0.262956 0.307443 0.053 Uiso 1 1 calc R U . . .
H12O H 0.100691 0.277967 0.352418 0.053 Uiso 1 1 calc R U . . .
C126 C 0.0981(4) 0.3604(4) 0.3106(3) 0.0553(19) Uani 1 1 d . . . . .
H12P H 0.111579 0.365993 0.281526 0.066 Uiso 1 1 calc R U . . .
H12Q H 0.132656 0.381290 0.326849 0.066 Uiso 1 1 calc R U . . .
C127 C 0.0133(5) 0.3994(5) 0.3167(3) 0.077(3) Uani 1 1 d . . . . .
H12R H -0.021081 0.379809 0.300103 0.115 Uiso 1 1 calc R U . . .
H12S H 0.006510 0.448892 0.308479 0.115 Uiso 1 1 calc R U . . .
H12T H -0.000172 0.394503 0.345564 0.115 Uiso 1 1 calc R U . . .
C128 C 0.2334(4) 0.1306(4) 0.3586(2) 0.0477(16) Uani 1 1 d . . . . .
H12U H 0.269078 0.154711 0.371543 0.057 Uiso 1 1 calc R U . . .
H12V H 0.263181 0.082362 0.354296 0.057 Uiso 1 1 calc R U . . .
C129 C 0.1671(4) 0.1282(4) 0.3869(2) 0.0521(17) Uani 1 1 d . . . . .
H12W H 0.126999 0.111261 0.372429 0.063 Uiso 1 1 calc R U . . .
H12X H 0.142785 0.175901 0.395052 0.063 Uiso 1 1 calc R U . . .
C130 C 0.1942(6) 0.0807(5) 0.4249(2) 0.070(2) Uani 1 1 d . . . . .
H13E H 0.236145 0.096271 0.438743 0.084 Uiso 1 1 calc R U . . .
H13F H 0.216217 0.032509 0.416921 0.084 Uiso 1 1 calc R U . . .
C131 C 0.1263(7) 0.0812(7) 0.4550(3) 0.107(4) Uani 1 1 d . . . . .
H13G H 0.104422 0.128846 0.462978 0.161 Uiso 1 1 calc R U . . .
H13H H 0.145965 0.050792 0.479261 0.161 Uiso 1 1 calc R U . . .
H13I H 0.085537 0.064187 0.441712 0.161 Uiso 1 1 calc R U . . .
C132 C 0.2313(5) -0.1424(4) 0.1919(3) 0.064(2) Uani 1 1 d . . . . .
C133 C 0.3340(7) -0.2153(4) 0.1508(4) 0.100(4) Uani 1 1 d D . . . .
H13J H 0.391411 -0.221512 0.151508 0.120 Uiso 1 1 calc R U . . .
H13K H 0.312785 -0.180260 0.128337 0.120 Uiso 1 1 calc R U . . .
C134 C 0.3168(11) -0.2845(6) 0.1411(6) 0.203(9) Uani 1 1 d D . . . .
H13L H 0.262171 -0.274853 0.131084 0.243 Uiso 1 1 calc R U . . .
H13M H 0.320439 -0.313913 0.166841 0.243 Uiso 1 1 calc R U . . .
C135 C 0.3709(12) -0.3276(11) 0.1092(6) 0.216(9) Uani 1 1 d D U . . .
H13N H 0.422784 -0.316919 0.107926 0.259 Uiso 1 1 calc R U . . .
H13O H 0.377428 -0.378406 0.114586 0.259 Uiso 1 1 calc R U . . .
C136 C 0.3229(18) -0.3004(17) 0.0712(8) 0.324(16) Uani 1 1 d D U . . .
H13P H 0.349578 -0.323030 0.047579 0.486 Uiso 1 1 calc R U . . .
H13Q H 0.271468 -0.310684 0.073947 0.486 Uiso 1 1 calc R U . . .
H13R H 0.316323 -0.249876 0.067360 0.486 Uiso 1 1 calc R U . . .
C137 C 0.3527(5) -0.2143(4) 0.2254(3) 0.064(2) Uani 1 1 d . . . . .
H13S H 0.382640 -0.262585 0.221226 0.077 Uiso 1 1 calc R U . . .
H13T H 0.319610 -0.215666 0.249646 0.077 Uiso 1 1 calc R U . . .
C138 C 0.4090(4) -0.1700(4) 0.2330(3) 0.066(2) Uani 1 1 d D . . . .
H13U H 0.379060 -0.121529 0.236786 0.079 Uiso 1 1 calc R U . . .
H13V H 0.442488 -0.169043 0.208849 0.079 Uiso 1 1 calc R U . . .
C139 C 0.4610(6) -0.1969(5) 0.2706(3) 0.091(3) Uani 1 1 d D . . . .
H13W H 0.498695 -0.168003 0.274052 0.109 Uiso 1 1 calc R U . L 1
H13X H 0.490430 -0.245808 0.267855 0.109 Uiso 1 1 calc R U . L 1
C140 C 0.405(3) -0.192(4) 0.3073(11) 0.161(10) Uani 0.5 1 d D U P M 1
H14G H 0.364503 -0.148210 0.304264 0.242 Uiso 0.5 1 calc R U P M 1
H14H H 0.434906 -0.192852 0.332584 0.242 Uiso 0.5 1 calc R U P M 1
H14I H 0.380983 -0.231455 0.308376 0.242 Uiso 0.5 1 calc R U P M 1
C14A C 0.426(3) -0.182(4) 0.3132(9) 0.161(10) Uani 0.5 1 d D U P M 2
H14J H 0.462146 -0.208522 0.334165 0.242 Uiso 0.5 1 calc R U P M 2
H14K H 0.375948 -0.194644 0.315164 0.242 Uiso 0.5 1 calc R U P M 2
H14L H 0.417477 -0.131641 0.317259 0.242 Uiso 0.5 1 calc R U P M 2
C141 C -0.0607(5) 0.1667(4) 0.1096(2) 0.0573(19) Uani 1 1 d . . . . .
C142 C -0.0853(5) 0.2223(5) 0.0908(3) 0.079(3) Uani 1 1 d . . . . .
C143 C -0.114(3) 0.2969(18) 0.0682(13) 0.073(5) Uani 0.5 1 d G . P N 1
C144 C -0.178(3) 0.3111(18) 0.0421(16) 0.097(5) Uani 0.5 1 d G . P N 1
H144 H -0.199215 0.274147 0.033934 0.117 Uiso 0.5 1 calc R U P N 1
C145 C -0.212(3) 0.3794(19) 0.0281(15) 0.086(7) Uani 0.5 1 d G . P N 1
H145 H -0.256478 0.389139 0.010298 0.104 Uiso 0.5 1 calc R U P N 1
C146 C -0.182(3) 0.4335(17) 0.0401(16) 0.098(5) Uani 0.5 1 d G . P N 1
H146 H -0.204977 0.480161 0.030500 0.118 Uiso 0.5 1 calc R U P N 1
C147 C -0.117(3) 0.419(2) 0.0661(16) 0.091(5) Uani 0.5 1 d G . P N 1
H147 H -0.096213 0.456192 0.074339 0.110 Uiso 0.5 1 calc R U P N 1
C148 C -0.083(2) 0.351(2) 0.0802(11) 0.077(8) Uani 0.5 1 d G . P N 1
H148 H -0.038949 0.341199 0.097976 0.092 Uiso 0.5 1 calc R U P N 1
C14C C -0.115(3) 0.2964(19) 0.0774(12) 0.073(5) Uani 0.5 1 d G . P N 2
C14D C -0.166(3) 0.2999(18) 0.0446(15) 0.097(5) Uani 0.5 1 d G . P N 2
H14M H -0.178074 0.258725 0.036374 0.117 Uiso 0.5 1 calc R U P N 2
C14E C -0.198(3) 0.3637(19) 0.0239(14) 0.086(7) Uani 0.5 1 d G . P N 2
H14N H -0.232836 0.366068 0.001460 0.104 Uiso 0.5 1 calc R U P N 2
C14F C -0.180(3) 0.4240(17) 0.0359(15) 0.098(5) Uani 0.5 1 d G . P N 2
H14O H -0.202289 0.467554 0.021716 0.118 Uiso 0.5 1 calc R U P N 2
C14G C -0.129(3) 0.4205(19) 0.0687(16) 0.091(5) Uani 0.5 1 d G . P N 2
H14P H -0.116980 0.461698 0.076888 0.110 Uiso 0.5 1 calc R U P N 2
C14H C -0.097(2) 0.357(2) 0.0894(11) 0.077(8) Uani 0.5 1 d G . P N 2
H14Q H -0.062218 0.354356 0.111803 0.092 Uiso 0.5 1 calc R U P N 2
C149 C -0.0094(4) 0.1456(4) 0.2931(2) 0.0514(17) Uani 1 1 d . . . . .
C150 C -0.0424(4) 0.1892(4) 0.3161(2) 0.0537(17) Uani 1 1 d . . . . .
C151 C -0.0860(4) 0.2440(4) 0.3391(3) 0.0582(18) Uani 1 1 d . . . . .
C152 C -0.0649(5) 0.2535(6) 0.3786(3) 0.078(3) Uani 1 1 d . . . . .
H152 H -0.019944 0.223355 0.391422 0.094 Uiso 1 1 calc R U . . .
C153 C -0.1109(6) 0.3082(6) 0.3992(3) 0.090(3) Uani 1 1 d . . . . .
H153 H -0.096707 0.315092 0.426245 0.107 Uiso 1 1 calc R U . . .
C154 C -0.1761(6) 0.3521(6) 0.3814(4) 0.089(3) Uani 1 1 d . . . . .
H154 H -0.207195 0.388518 0.396210 0.107 Uiso 1 1 calc R U . . .
C155 C -0.1958(5) 0.3436(5) 0.3433(3) 0.076(2) Uani 1 1 d . . . . .
H155 H -0.240913 0.374496 0.331113 0.091 Uiso 1 1 calc R U . . .
C156 C -0.1516(4) 0.2903(4) 0.3207(3) 0.0600(19) Uani 1 1 d . . . . .
H156 H -0.165835 0.285554 0.293363 0.072 Uiso 1 1 calc R U . . .
C157 C 0.002(3) -0.1152(18) 0.2006(11) 0.060(6) Uani 0.5 1 d . . P O 1
C158 C -0.0012(18) -0.1788(13) 0.2195(7) 0.064(5) Uani 0.5 1 d . . P O 1
C159 C 0.0102(9) -0.2521(5) 0.2230(5) 0.096(6) Uani 0.5 1 d G . P O 1
C160 C -0.0503(8) -0.2813(7) 0.2360(5) 0.125(7) Uani 0.5 1 d G . P O 1
H160 H -0.100010 -0.252077 0.241722 0.150 Uiso 0.5 1 calc R U P O 1
C161 C -0.0382(9) -0.3534(7) 0.2407(5) 0.144(7) Uani 0.5 1 d G . P O 1
H161 H -0.079539 -0.373413 0.249550 0.173 Uiso 0.5 1 calc R U P O 1
C162 C 0.0346(11) -0.3962(5) 0.2323(5) 0.136(7) Uani 0.5 1 d G . P O 1
H162 H 0.042875 -0.445462 0.235498 0.163 Uiso 0.5 1 calc R U P O 1
C163 C 0.0951(9) -0.3669(7) 0.2193(5) 0.120(6) Uani 0.5 1 d G . P O 1
H163 H 0.144818 -0.396177 0.213618 0.144 Uiso 0.5 1 calc R U P O 1
C164 C 0.0830(8) -0.2949(7) 0.2147(5) 0.101(5) Uani 0.5 1 d G . P O 1
H164 H 0.124348 -0.274842 0.205790 0.122 Uiso 0.5 1 calc R U P O 1
C15A C -0.009(3) -0.1159(18) 0.2156(11) 0.060(6) Uani 0.5 1 d . . P O 2
C15B C 0.0151(18) -0.1780(13) 0.2003(7) 0.064(5) Uani 0.5 1 d . . P O 2
C15C C 0.0456(8) -0.2534(5) 0.1987(6) 0.096(6) Uani 0.5 1 d G . P O 2
C16D C -0.0059(7) -0.2957(7) 0.1947(6) 0.125(7) Uani 0.5 1 d G . P O 2
H16D H -0.060413 -0.275374 0.191768 0.150 Uiso 0.5 1 calc R U P O 2
C16E C 0.0224(9) -0.3677(6) 0.1951(6) 0.144(7) Uani 0.5 1 d G . P O 2
H16E H -0.012816 -0.396566 0.192387 0.173 Uiso 0.5 1 calc R U P O 2
C16F C 0.1021(10) -0.3974(5) 0.1994(6) 0.136(7) Uani 0.5 1 d G . P O 2
H16F H 0.121432 -0.446590 0.199658 0.163 Uiso 0.5 1 calc R U P O 2
C16G C 0.1536(8) -0.3551(7) 0.2034(6) 0.120(6) Uani 0.5 1 d G . P O 2
H16G H 0.208084 -0.375422 0.206310 0.144 Uiso 0.5 1 calc R U P O 2
C16H C 0.1253(8) -0.2831(6) 0.2030(6) 0.101(5) Uani 0.5 1 d G . P O 2
H16H H 0.160488 -0.254229 0.205691 0.122 Uiso 0.5 1 calc R U P O 2
C165 C 0.2619(4) 0.0251(4) 0.1807(2) 0.0478(16) Uani 1 1 d . . . . .
C166 C 0.3192(5) -0.0029(4) 0.1634(3) 0.064(2) Uani 1 1 d . . . . .
C167 C 0.3917(4) -0.0375(4) 0.1463(2) 0.089(3) Uani 1 1 d G . . . .
C168 C 0.3887(5) -0.0701(4) 0.1103(3) 0.133(5) Uani 1 1 d G . . . .
H168 H 0.339831 -0.066797 0.097336 0.160 Uiso 1 1 calc R U . . .
C169 C 0.4573(7) -0.1077(5) 0.0933(3) 0.209(9) Uani 1 1 d G . . . .
H169 H 0.455199 -0.129973 0.068663 0.251 Uiso 1 1 calc R U . . .
C170 C 0.5288(5) -0.1126(5) 0.1123(4) 0.222(10) Uani 1 1 d G . . . .
H170 H 0.575635 -0.138212 0.100645 0.267 Uiso 1 1 calc R U . . .
C171 C 0.5318(4) -0.0799(5) 0.1483(3) 0.173(7) Uani 1 1 d G . . . .
H171 H 0.580705 -0.083273 0.161299 0.208 Uiso 1 1 calc R U . . .
C172 C 0.4633(4) -0.0424(4) 0.1653(2) 0.113(4) Uani 1 1 d G . . . .
H172 H 0.465338 -0.020096 0.189972 0.135 Uiso 1 1 calc R U . . .
C173 C 0.7951(14) 0.1160(12) 0.9719(7) 0.280(12) Uani 1 1 d D U . . .
H17C H 0.819453 0.117481 0.945098 0.421 Uiso 1 1 calc R U . . .
H17D H 0.780239 0.163133 0.981705 0.421 Uiso 1 1 calc R U . . .
H17E H 0.748501 0.097908 0.969638 0.421 Uiso 1 1 calc R U . . .
C174 C 0.8534(12) 0.0682(9) 1.0021(5) 0.238(11) Uani 1 1 d D U . . .
C175 C 0.9266(13) 0.0967(14) 0.9998(9) 0.319(14) Uani 1 1 d D U . . .
H17F H 0.917662 0.137135 0.980132 0.478 Uiso 1 1 calc R U . . .
H17G H 0.937998 0.110748 1.026740 0.478 Uiso 1 1 calc R U . . .
H17H H 0.971039 0.060388 0.991048 0.478 Uiso 1 1 calc R U . . .
Cl1 Cl 0.43595(8) 0.46037(7) 0.30869(4) 0.0316(3) Uani 1 1 d . . . . .
Cl2 Cl 0.04787(9) 0.05625(8) 0.19737(6) 0.0460(4) Uani 1 1 d . . . . .
Cu1 Cu 0.44246(5) 0.44688(4) 0.21716(3) 0.0467(2) Uani 1 1 d . . . . .
Cu2 Cu 0.29099(5) 0.49013(4) 0.25946(3) 0.0456(2) Uani 1 1 d . . . . .
Cu3 Cu 0.37528(5) 0.57618(4) 0.25030(3) 0.0476(2) Uani 1 1 d . . . . .
Cu4 Cu 0.48578(5) 0.32673(4) 0.27777(2) 0.04104(19) Uani 1 1 d . . . . .
Cu5 Cu 0.35061(4) 0.35813(4) 0.31668(2) 0.03724(18) Uani 1 1 d . . . . .
Cu6 Cu 0.28691(5) 0.49706(4) 0.35659(3) 0.0491(2) Uani 1 1 d . . . . .
Cu7 Cu 0.37870(5) 0.59085(4) 0.34648(3) 0.0430(2) Uani 1 1 d . . . . .
Cu8 Cu 0.53201(5) 0.56264(4) 0.30281(3) 0.0482(2) Uani 1 1 d . . . . .
Cu9 Cu 0.59413(5) 0.43219(4) 0.27382(2) 0.04033(19) Uani 1 1 d . . . . .
Cu10 Cu 0.48364(4) 0.33039(4) 0.36228(2) 0.03423(17) Uani 1 1 d . . . . .
Cu11 Cu 0.42223(5) 0.47468(4) 0.39736(2) 0.04168(19) Uani 1 1 d . . . . .
Cu12 Cu 0.58369(5) 0.43653(4) 0.35213(2) 0.03983(19) Uani 1 1 d . . . . .
Cu13 Cu 0.01157(6) 0.07305(5) 0.10956(4) 0.0658(3) Uani 1 1 d . . . . .
Cu14 Cu -0.10208(6) 0.11761(5) 0.15686(4) 0.0644(3) Uani 1 1 d . . . . .
Cu15 Cu 0.01334(5) 0.19816(5) 0.14914(3) 0.0540(2) Uani 1 1 d . . . . .
Cu16 Cu 0.05082(7) -0.07293(6) 0.16156(5) 0.0894(4) Uani 1 1 d . . . . .
Cu17 Cu -0.07538(6) -0.02345(5) 0.21092(4) 0.0643(3) Uani 1 1 d . . . . .
Cu18 Cu -0.07496(5) 0.11086(5) 0.25179(3) 0.0537(2) Uani 1 1 d . . . . .
Cu19 Cu 0.03590(5) 0.17844(5) 0.24035(3) 0.0498(2) Uani 1 1 d . . . . .
Cu20 Cu 0.18197(5) 0.11352(4) 0.18803(2) 0.04122(19) Uani 1 1 d . . . . .
Cu21 Cu 0.18061(7) -0.00019(5) 0.14290(3) 0.0662(3) Uani 1 1 d . . . . .
Cu22 Cu 0.07057(5) -0.07372(5) 0.24124(4) 0.0661(3) Uani 1 1 d . . . . .
Cu23 Cu 0.06348(5) 0.05424(5) 0.28826(3) 0.0509(2) Uani 1 1 d . . . . .
Cu24 Cu 0.20817(5) 0.00095(4) 0.23199(3) 0.0455(2) Uani 1 1 d . . . . .
F1 F 0.1940(4) 0.1241(3) 0.56480(17) 0.0958(18) Uani 1 1 d . . . . .
F2 F 0.2123(6) 0.1907(5) 0.5113(2) 0.151(3) Uani 1 1 d . . . . .
F3 F 0.2879(6) 0.1812(5) 0.5637(4) 0.178(4) Uani 1 1 d . . . . .
F4 F 0.1747(9) 0.2169(5) 0.5995(3) 0.244(6) Uani 1 1 d . . . . .
F5 F 0.2106(7) 0.2794(4) 0.5493(3) 0.191(5) Uani 1 1 d . . . . .
F6 F 0.1102(6) 0.2203(8) 0.5458(6) 0.282(7) Uani 1 1 d . . . . .
F7 F 0.3285(11) 0.2739(11) 0.9854(4) 0.348(8) Uani 1 1 d D U . . .
F8 F 0.2197(7) 0.2804(7) 0.9536(4) 0.266(6) Uani 1 1 d D U . . .
F9 F 0.2652(9) 0.3355(8) 0.8988(3) 0.287(6) Uani 1 1 d D U . . .
F10 F 0.3817(8) 0.3012(9) 0.9259(5) 0.295(7) Uani 1 1 d D U . . .
F11 F 0.2762(11) 0.3717(6) 0.9573(5) 0.302(7) Uani 1 1 d D U . . .
F12 F 0.3150(11) 0.2236(6) 0.9211(6) 0.317(7) Uani 1 1 d D U . . .
N1 N 0.2990(3) 0.3253(3) 0.18625(16) 0.0466(13) Uani 1 1 d . . . . .
N2 N 0.5781(3) 0.5899(3) 0.17573(17) 0.0472(13) Uani 1 1 d . . . . .
N3 N 0.1579(4) 0.6828(3) 0.31680(19) 0.0636(17) Uani 1 1 d . . . . .
N4 N 0.3041(3) 0.3061(3) 0.43716(15) 0.0368(11) Uani 1 1 d . . . . .
N5 N 0.5662(4) 0.6169(3) 0.4249(2) 0.0629(17) Uani 1 1 d . . . . .
N6 N 0.6718(3) 0.2078(3) 0.32528(15) 0.0354(11) Uani 1 1 d . . . . .
N7 N -0.1443(7) -0.0823(6) 0.1094(4) 0.139(4) Uani 1 1 d D U . . .
N8 N 0.1825(4) 0.1748(4) 0.05719(18) 0.0581(16) Uani 1 1 d . . . . .
N9 N -0.1859(3) 0.3198(3) 0.18781(17) 0.0503(14) Uani 1 1 d . . . . .
N10 N -0.0975(3) -0.0666(3) 0.33520(17) 0.0455(13) Uani 1 1 d . . . . .
N11 N 0.2068(3) 0.1669(3) 0.31869(16) 0.0388(11) Uani 1 1 d . . . . .
N12 N 0.3022(4) -0.1874(3) 0.1893(2) 0.0678(18) Uani 1 1 d . . . . .
O1 O 0.8311(13) 0.0216(11) 1.0200(6) 0.341(13) Uani 1 1 d D U . . .
P1 P 0.2012(2) 0.20165(16) 0.55702(10) 0.0985(10) Uani 1 1 d . . . . .
P2 P 0.2991(5) 0.2965(4) 0.9407(2) 0.282(4) Uani 1 1 d D U . . .
S1 S 0.43538(10) 0.33417(8) 0.21442(5) 0.0380(3) Uani 1 1 d . . . . .
S2 S 0.27872(9) 0.37857(8) 0.25825(5) 0.0384(3) Uani 1 1 d . . . . .
S3 S 0.56029(10) 0.46892(8) 0.20756(5) 0.0402(4) Uani 1 1 d . . . . .
S4 S 0.48849(11) 0.61118(8) 0.24078(6) 0.0473(4) Uani 1 1 d . . . . .
S5 S 0.20374(10) 0.54719(10) 0.30382(6) 0.0541(5) Uani 1 1 d . . . . .
S6 S 0.30482(12) 0.65223(9) 0.29331(6) 0.0517(4) Uani 1 1 d . . . . .
S7 S 0.27097(9) 0.38922(8) 0.37079(5) 0.0368(3) Uani 1 1 d . . . . .
S8 S 0.42188(9) 0.36523(9) 0.42105(5) 0.0368(3) Uani 1 1 d . . . . .
S9 S 0.48687(11) 0.62977(9) 0.35516(6) 0.0457(4) Uani 1 1 d . . . . .
S10 S 0.54121(9) 0.49416(9) 0.40918(5) 0.0401(4) Uani 1 1 d . . . . .
S11 S 0.61796(9) 0.31559(8) 0.27392(5) 0.0357(3) Uani 1 1 d . . . . .
S12 S 0.61495(9) 0.31972(8) 0.36697(4) 0.0336(3) Uani 1 1 d . . . . .
S13 S -0.15629(13) 0.02605(12) 0.15770(9) 0.0783(7) Uani 1 1 d . . . . .
S14 S -0.01733(16) -0.03134(13) 0.10262(10) 0.0892(9) Uani 1 1 d . . . . .
S15 S -0.15872(10) 0.18512(10) 0.20788(6) 0.0554(5) Uani 1 1 d . . . . .
S16 S -0.03376(10) 0.26798(8) 0.20019(5) 0.0411(4) Uani 1 1 d . . . . .
S17 S -0.12659(10) 0.02019(11) 0.27030(7) 0.0643(6) Uani 1 1 d . . . . .
S18 S 0.03592(11) -0.04901(11) 0.30608(8) 0.0690(7) Uani 1 1 d . . . . .
S19 S 0.17792(15) -0.11494(11) 0.14680(9) 0.0792(7) Uani 1 1 d . . . . .
S20 S 0.20172(11) -0.11273(9) 0.23869(7) 0.0575(5) Uani 1 1 d . . . . .
S21 S 0.16403(9) 0.18253(8) 0.24133(5) 0.0345(3) Uani 1 1 d . . . . .
S22 S 0.19525(9) 0.04529(8) 0.29379(5) 0.0398(4) Uani 1 1 d . . . . .
S23 S 0.13501(12) 0.06321(11) 0.08510(6) 0.0571(5) Uani 1 1 d . . . . .
S24 S 0.13917(10) 0.18982(9) 0.13349(5) 0.0419(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.327(8) . ?
C1 S2 1.734(7) . ?
C1 S1 1.739(7) . ?
C2 N1 1.493(9) . ?
C2 C3 1.513(10) . ?
C3 C4 1.509(11) . ?
C4 C5 1.522(13) . ?
C6 N1 1.469(9) . ?
C6 C7 1.474(14) . ?
C7 C8 1.569(14) . ?
C8 C9 1.381(17) . ?
C10 N2 1.329(8) . ?
C10 S4 1.735(7) . ?
C10 S3 1.744(6) . ?
C11 C12 1.46(2) . ?
C11 N2 1.481(9) . ?
C11 C12B 1.541(10) . ?
C12 C13 1.537(10) . ?
C13 C14 1.541(10) . ?
C12B C13B 1.527(10) . ?
C13B C14B 1.537(7) . ?
C15 N2 1.484(9) . ?
C15 C16 1.513(7) . ?
C16 C17 1.526(8) . ?
C17 C18 1.532(8) . ?
C19 N3 1.325(9) . ?
C19 S6 1.729(8) . ?
C19 S5 1.764(7) . ?
C20 N3 1.456(11) . ?
C20 C21 1.532(12) . ?
C21 C22 1.541(14) . ?
C22 C23 1.438(18) . ?
C24 N3 1.491(12) . ?
C24 C25B 1.536(10) . ?
C24 C25 1.544(10) . ?
C25 C26 1.550(10) . ?
C26 C27 1.539(10) . ?
C25B C26B 1.547(10) . ?
C26B C27B 1.543(10) . ?
C28 N4 1.330(8) . ?
C28 S8 1.738(6) . ?
C28 S7 1.742(6) . ?
C29 N4 1.471(8) . ?
C29 C30 1.492(11) . ?
C30 C31 1.458(13) . ?
C31 C32 1.492(18) . ?
C33 N4 1.477(8) . ?
C33 C34 1.518(10) . ?
C34 C35 1.533(11) . ?
C35 C36 1.540(15) . ?
C37 N5 1.358(9) . ?
C37 S10 1.734(7) . ?
C37 S9 1.740(7) . ?
C38 N5 1.447(11) . ?
C38 C39 1.484(15) . ?
C39 C40 1.502(17) . ?
C40 C41 1.42(2) . ?
C42 N5 1.479(11) . ?
C42 C43 1.572(16) . ?
C43 C44 1.385(16) . ?
C44 C45 1.555(9) . ?
C46 N6 1.323(8) . ?
C46 S11 1.739(6) . ?
C46 S12 1.744(6) . ?
C47 N6 1.469(8) . ?
C47 C48 1.510(9) . ?
C48 C49 1.517(10) . ?
C49 C50 1.509(12) . ?
C51 N6 1.484(8) . ?
C51 C52 1.509(10) . ?
C52 C53 1.524(11) . ?
C53 C54 1.515(16) . ?
C55 C56 1.227(10) . ?
C55 Cu3 1.959(8) . ?
C55 Cu2 2.022(8) . ?
C55 Cu1 2.077(7) . ?
C56 C57 1.439(11) . ?
C56 Cu1 2.475(7) . ?
C57 C62 1.380(12) . ?
C57 C58 1.404(12) . ?
C58 C59 1.372(13) . ?
C59 C60 1.395(16) . ?
C60 C61 1.342(17) . ?
C61 C62 1.368(13) . ?
C63 C64 1.262(10) . ?
C63 Cu6 1.978(7) . ?
C63 Cu7 2.036(7) . ?
C63 Cu11 2.042(7) . ?
C64 C65B 1.435(14) . ?
C64 C65 1.458(13) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C65B C66B 1.3900 . ?
C65B C70B 1.3900 . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?
C71 C72 1.214(10) . ?
C71 Cu9 1.963(8) . ?
C71 Cu8 2.057(7) . ?
C71 Cu12 2.058(7) . ?
C72 C73 1.419(11) . ?
C73 C78 1.355(14) . ?
C73 C74 1.387(13) . ?
C74 C75 1.351(15) . ?
C75 C76 1.348(17) . ?
C76 C77 1.37(2) . ?
C77 C78 1.404(16) . ?
C79 C80 1.209(8) . ?
C79 Cu10 1.981(6) . ?
C79 Cu5 2.053(6) . ?
C79 Cu4 2.062(6) . ?
C80 C81 1.430(9) . ?
C81 C86 1.387(10) . ?
C81 C82 1.397(10) . ?
C82 C83 1.405(11) . ?
C83 C84 1.330(15) . ?
C84 C85 1.360(15) . ?
C85 C86 1.408(12) . ?
C87 N7 1.450(8) . ?
C87 S14 1.697(15) . ?
C87 S13 1.734(15) . ?
C88 N7 1.495(19) . ?
C88 C89 1.549(9) . ?
C89 C90 1.554(10) . ?
C90 C91 1.544(10) . ?
C92 N7 1.491(9) . ?
C92 C93 1.575(10) . ?
C93 C94 1.561(10) . ?
C94 C95 1.533(10) . ?
C96 N8 1.323(9) . ?
C96 S24 1.737(7) . ?
C96 S23 1.754(8) . ?
C97 N8 1.479(10) . ?
C97 C98 1.537(10) . ?
C97 C98B 1.540(10) . ?
C98 C99 1.511(10) . ?
C99 C100 1.541(10) . ?
C98B C99B 1.524(10) . ?
C99B C10B 1.534(10) . ?
C101 N8 1.449(11) . ?
C101 C102 1.543(11) . ?
C102 C103 1.500(14) . ?
C103 C104 1.447(14) . ?
C105 N9 1.339(8) . ?
C105 S15 1.726(7) . ?
C105 S16 1.742(7) . ?
C106 N9 1.471(10) . ?
C106 C107 1.489(11) . ?
C107 C108 1.521(13) . ?
C108 C109 1.458(17) . ?
C110 N9 1.503(10) . ?
C110 C111 1.542(10) . ?
C110 C11A 1.545(10) . ?
C111 C112 1.540(10) . ?
C112 C113 1.540(10) . ?
C11A C11B 1.550(10) . ?
C11B C11C 1.525(10) . ?
C114 N10 1.318(8) . ?
C114 S17 1.734(7) . ?
C114 S18 1.741(7) . ?
C115 C116 1.501(13) . ?
C115 N10 1.504(9) . ?
C116 C117 1.552(10) . ?
C116 C11G 1.554(10) . ?
C117 C118 1.538(10) . ?
C11G C11H 1.533(10) . ?
C119 N10 1.477(9) . ?
C119 C120 1.505(11) . ?
C120 C121 1.515(12) . ?
C121 C122 1.521(15) . ?
C123 N11 1.324(8) . ?
C123 S21 1.734(6) . ?
C123 S22 1.744(6) . ?
C124 N11 1.485(8) . ?
C124 C125 1.526(9) . ?
C125 C126 1.513(10) . ?
C126 C127 1.526(10) . ?
C128 N11 1.477(8) . ?
C128 C129 1.499(10) . ?
C129 C130 1.521(10) . ?
C130 C131 1.548(13) . ?
C132 N12 1.352(10) . ?
C132 S20 1.712(10) . ?
C132 S19 1.744(9) . ?
C133 N12 1.466(13) . ?
C133 C134 1.528(9) . ?
C134 C135 1.562(10) . ?
C135 C136 1.505(10) . ?
C137 N12 1.476(10) . ?
C137 C138 1.511(10) . ?
C138 C139 1.527(8) . ?
C139 C14A 1.545(10) . ?
C139 C140 1.546(10) . ?
C141 C142 1.213(11) . ?
C141 Cu13 1.977(8) . ?
C141 Cu14 2.011(9) . ?
C141 Cu15 2.071(8) . ?
C142 C14C 1.47(3) . ?
C142 C143 1.58(3) . ?
C142 Cu15 2.538(9) . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C14C C14D 1.3900 . ?
C14C C14H 1.3900 . ?
C14D C14E 1.3900 . ?
C14E C14F 1.3900 . ?
C14F C14G 1.3900 . ?
C14G C14H 1.3900 . ?
C149 C150 1.218(11) . ?
C149 Cu23 1.962(8) . ?
C149 Cu19 2.043(7) . ?
C149 Cu18 2.043(8) . ?
C150 C151 1.423(12) . ?
C151 C152 1.391(12) . ?
C151 C156 1.400(10) . ?
C152 C153 1.393(14) . ?
C153 C154 1.370(15) . ?
C154 C155 1.333(15) . ?
C155 C156 1.401(12) . ?
C157 C158 1.39(5) . ?
C157 Cu16 1.81(3) . ?
C157 Cu17 2.04(4) . ?
C157 Cu22 2.13(5) . ?
C158 C159 1.41(2) . ?
C159 C160 1.3900 . ?
C159 C164 1.3900 . ?
C160 C161 1.3900 . ?
C161 C162 1.3900 . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C15A C15B 1.33(5) . ?
C15A Cu17 1.91(4) . ?
C15A Cu22 2.01(5) . ?
C15A Cu16 2.29(3) . ?
C15B C15C 1.46(3) . ?
C15C C16D 1.3900 . ?
C15C C16H 1.3900 . ?
C16D C16E 1.3900 . ?
C16E C16F 1.3900 . ?
C16F C16G 1.3900 . ?
C16G C16H 1.3900 . ?
C165 C166 1.189(10) . ?
C165 Cu20 1.987(7) . ?
C165 Cu24 2.020(7) . ?
C165 Cu21 2.072(7) . ?
C166 C167 1.425(9) . ?
C166 Cu21 2.527(9) . ?
C167 C168 1.3900 . ?
C167 C172 1.3900 . ?
C168 C169 1.3900 . ?
C169 C170 1.3900 . ?
C170 C171 1.3900 . ?
C171 C172 1.3900 . ?
C173 C174 1.534(10) . ?
C174 O1 1.211(10) . ?
C174 C175 1.532(10) . ?
Cu1 S3 2.2449(19) . ?
Cu1 S1 2.2744(18) . ?
Cu1 Cu3 2.8267(12) . ?
Cu1 Cu4 2.9594(11) . ?
Cu1 Cu2 2.9667(12) . ?
Cu2 S5 2.258(2) . ?
Cu2 S2 2.2762(18) . ?
Cu2 Cu3 2.5281(12) . ?
Cu3 S6 2.267(2) . ?
Cu3 S4 2.285(2) . ?
Cu4 S1 2.2488(17) . ?
Cu4 S11 2.2924(17) . ?
Cu4 Cu5 2.6561(11) . ?
Cu4 Cu10 2.7812(11) . ?
Cu5 S2 2.2651(17) . ?
Cu5 S7 2.2809(17) . ?
Cu5 Cu10 2.7115(10) . ?
Cu6 S7 2.2440(18) . ?
Cu6 S5 2.289(2) . ?
Cu6 Cu11 2.6699(12) . ?
Cu6 Cu7 2.7550(12) . ?
Cu7 S9 2.2529(19) . ?
Cu7 S6 2.2828(19) . ?
Cu7 Cu11 2.7120(11) . ?
Cu7 Cu8 3.0025(12) . ?
Cu8 S4 2.2537(19) . ?
Cu8 S9 2.2598(19) . ?
Cu8 Cu9 2.7728(11) . ?
Cu8 Cu12 2.8461(11) . ?
Cu9 S11 2.2442(17) . ?
Cu9 S3 2.2866(18) . ?
Cu9 Cu12 2.5834(11) . ?
Cu10 S8 2.2730(17) . ?
Cu10 S12 2.2799(16) . ?
Cu11 S8 2.2607(18) . ?
Cu11 S10 2.2656(18) . ?
Cu12 S12 2.2663(17) . ?
Cu12 S10 2.2815(18) . ?
Cu13 S14 2.273(3) . ?
Cu13 S23 2.286(2) . ?
Cu13 Cu14 2.5474(16) . ?
Cu13 Cu15 2.8753(14) . ?
Cu14 S13 2.248(2) . ?
Cu14 S15 2.280(3) . ?
Cu14 Cu15 2.8821(14) . ?
Cu15 S24 2.2461(19) . ?
Cu15 S16 2.2632(19) . ?
Cu15 Cu19 3.0132(13) . ?
Cu16 S19 2.255(3) . ?
Cu16 S14 2.283(3) . ?
Cu16 Cu22 2.6404(19) . ?
Cu16 Cu17 2.7645(19) . ?
Cu16 Cu21 3.0340(18) . ?
Cu17 S17 2.275(3) . ?
Cu17 S13 2.276(2) . ?
Cu17 Cu22 2.6942(13) . ?
Cu17 Cu18 3.0543(15) . ?
Cu18 S17 2.257(2) . ?
Cu18 S15 2.2629(18) . ?
Cu18 Cu19 2.6427(12) . ?
Cu18 Cu23 2.6792(12) . ?
Cu19 S16 2.2487(17) . ?
Cu19 S21 2.2832(17) . ?
Cu19 Cu23 2.7780(11) . ?
Cu20 S21 2.2603(17) . ?
Cu20 S24 2.2772(18) . ?
Cu20 Cu24 2.5263(11) . ?
Cu20 Cu21 2.7764(13) . ?
Cu21 S23 2.249(2) . ?
Cu21 S19 2.282(2) . ?
Cu21 Cu24 2.9712(14) . ?
Cu22 S20 2.256(2) . ?
Cu22 S18 2.263(3) . ?
Cu22 Cu23 3.0246(15) . ?
Cu23 S18 2.260(2) . ?
Cu23 S22 2.2958(18) . ?
Cu24 S22 2.2491(19) . ?
Cu24 S20 2.2805(19) . ?
F1 P1 1.578(6) . ?
F2 P1 1.534(8) . ?
F3 P1 1.496(9) . ?
F4 P1 1.494(8) . ?
F5 P1 1.595(8) . ?
F6 P1 1.597(13) . ?
F7 P2 1.560(9) . ?
F8 P2 1.563(9) . ?
F9 P2 1.581(9) . ?
F10 P2 1.557(9) . ?
F11 P2 1.576(9) . ?
F12 P2 1.579(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
N1 C1 S2 118.2(5) . . ?
N1 C1 S1 117.6(5) . . ?
S2 C1 S1 124.2(4) . . ?
N1 C2 C3 111.9(6) . . ?
C4 C3 C2 111.5(7) . . ?
C3 C4 C5 113.5(8) . . ?
N1 C6 C7 111.3(7) . . ?
C6 C7 C8 107.4(9) . . ?
C9 C8 C7 108.1(12) . . ?
N2 C10 S4 118.8(5) . . ?
N2 C10 S3 118.2(5) . . ?
S4 C10 S3 123.0(4) . . ?
C12 C11 N2 119.0(13) . . ?
N2 C11 C12B 105.5(9) . . ?
C11 C12 C13 116.3(17) . . ?
C12 C13 C14 114.0(17) . . ?
C13B C12B C11 108.9(12) . . ?
C12B C13B C14B 113.7(15) . . ?
N2 C15 C16 111.6(6) . . ?
C15 C16 C17 111.3(6) . . ?
C16 C17 C18 111.3(7) . . ?
N3 C19 S6 118.8(6) . . ?
N3 C19 S5 118.8(6) . . ?
S6 C19 S5 122.3(4) . . ?
N3 C20 C21 111.7(7) . . ?
C20 C21 C22 111.4(8) . . ?
C23 C22 C21 111.5(12) . . ?
N3 C24 C25B 118(3) . . ?
N3 C24 C25 122(3) . . ?
C24 C25 C26 122(2) . . ?
C27 C26 C25 96.1(13) . . ?
C24 C25B C26B 105(2) . . ?
C27B C26B C25B 127(3) . . ?
N4 C28 S8 119.8(5) . . ?
N4 C28 S7 117.1(4) . . ?
S8 C28 S7 123.1(4) . . ?
N4 C29 C30 113.8(6) . . ?
C31 C30 C29 115.7(7) . . ?
C30 C31 C32 117.4(12) . . ?
N4 C33 C34 111.8(6) . . ?
C33 C34 C35 110.0(7) . . ?
C34 C35 C36 109.9(9) . . ?
N5 C37 S10 118.0(5) . . ?
N5 C37 S9 117.5(5) . . ?
S10 C37 S9 124.5(4) . . ?
N5 C38 C39 113.5(10) . . ?
C38 C39 C40 112.3(12) . . ?
C41 C40 C39 124.0(17) . . ?
N5 C42 C43 107.5(10) . . ?
C44 C43 C42 114.7(13) . . ?
C43 C44 C45 106.8(13) . . ?
N6 C46 S11 117.4(5) . . ?
N6 C46 S12 119.5(4) . . ?
S11 C46 S12 123.1(3) . . ?
N6 C47 C48 113.2(5) . . ?
C47 C48 C49 113.1(6) . . ?
C50 C49 C48 113.4(7) . . ?
N6 C51 C52 111.7(5) . . ?
C51 C52 C53 112.4(7) . . ?
C54 C53 C52 111.8(10) . . ?
C56 C55 Cu3 149.6(7) . . ?
C56 C55 Cu2 131.3(6) . . ?
Cu3 C55 Cu2 78.8(3) . . ?
C56 C55 Cu1 93.4(5) . . ?
Cu3 C55 Cu1 88.9(3) . . ?
Cu2 C55 Cu1 92.7(3) . . ?
C55 C56 C57 176.9(8) . . ?
C55 C56 Cu1 56.9(4) . . ?
C57 C56 Cu1 124.0(5) . . ?
C62 C57 C58 117.8(8) . . ?
C62 C57 C56 121.3(8) . . ?
C58 C57 C56 120.8(8) . . ?
C59 C58 C57 121.5(10) . . ?
C58 C59 C60 118.5(10) . . ?
C61 C60 C59 120.0(10) . . ?
C60 C61 C62 122.1(12) . . ?
C61 C62 C57 120.1(10) . . ?
C64 C63 Cu6 150.4(6) . . ?
C64 C63 Cu7 118.8(6) . . ?
Cu6 C63 Cu7 86.7(3) . . ?
C64 C63 Cu11 112.6(6) . . ?
Cu6 C63 Cu11 83.2(3) . . ?
Cu7 C63 Cu11 83.4(3) . . ?
C63 C64 C65B 179.3(13) . . ?
C63 C64 C65 173.4(12) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C64 116.5(12) . . ?
C70 C65 C64 123.5(12) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C65 120.0 . . ?
C66B C65B C70B 120.0 . . ?
C66B C65B C64 122.0(12) . . ?
C70B C65B C64 118.0(12) . . ?
C67B C66B C65B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C69B C70B C65B 120.0 . . ?
C72 C71 Cu9 153.8(7) . . ?
C72 C71 Cu8 103.8(5) . . ?
Cu9 C71 Cu8 87.2(3) . . ?
C72 C71 Cu12 123.6(6) . . ?
Cu9 C71 Cu12 79.9(2) . . ?
Cu8 C71 Cu12 87.5(3) . . ?
C71 C72 C73 176.1(9) . . ?
C78 C73 C74 117.0(9) . . ?
C78 C73 C72 120.6(9) . . ?
C74 C73 C72 122.4(8) . . ?
C75 C74 C73 120.7(10) . . ?
C76 C75 C74 122.5(12) . . ?
C75 C76 C77 118.8(12) . . ?
C76 C77 C78 118.4(12) . . ?
C73 C78 C77 122.5(12) . . ?
C80 C79 Cu10 145.7(5) . . ?
C80 C79 Cu5 122.4(5) . . ?
Cu10 C79 Cu5 84.4(2) . . ?
C80 C79 Cu4 116.2(5) . . ?
Cu10 C79 Cu4 86.9(2) . . ?
Cu5 C79 Cu4 80.4(2) . . ?
C79 C80 C81 175.0(7) . . ?
C86 C81 C82 119.5(7) . . ?
C86 C81 C80 122.4(7) . . ?
C82 C81 C80 118.1(6) . . ?
C81 C82 C83 119.5(8) . . ?
C84 C83 C82 120.5(9) . . ?
C83 C84 C85 121.2(8) . . ?
C84 C85 C86 120.8(9) . . ?
C81 C86 C85 118.6(9) . . ?
N7 C87 S14 116.3(11) . . ?
N7 C87 S13 116.5(11) . . ?
S14 C87 S13 126.9(5) . . ?
N7 C88 C89 115.7(13) . . ?
C88 C89 C90 112.9(15) . . ?
C91 C90 C89 115.8(19) . . ?
N7 C92 C93 105.1(12) . . ?
C94 C93 C92 126(2) . . ?
C95 C94 C93 106.5(9) . . ?
N8 C96 S24 117.9(6) . . ?
N8 C96 S23 119.2(5) . . ?
S24 C96 S23 122.9(4) . . ?
N8 C97 C98 114.1(14) . . ?
N8 C97 C98B 106.8(11) . . ?
C99 C98 C97 104.5(15) . . ?
C98 C99 C100 92.1(18) . . ?
C99B C98B C97 118.0(16) . . ?
C98B C99B C10B 116.4(17) . . ?
N8 C101 C102 112.7(7) . . ?
C103 C102 C101 111.4(8) . . ?
C104 C103 C102 113.6(11) . . ?
N9 C105 S15 118.1(5) . . ?
N9 C105 S16 118.2(5) . . ?
S15 C105 S16 123.7(4) . . ?
N9 C106 C107 113.0(6) . . ?
C106 C107 C108 114.4(7) . . ?
C109 C108 C107 109.1(10) . . ?
N9 C110 C111 106.1(11) . . ?
N9 C110 C11A 117.6(13) . . ?
C112 C111 C110 106.1(18) . . ?
C113 C112 C111 133(3) . . ?
C110 C11A C11B 118.0(18) . . ?
C11C C11B C11A 103(2) . . ?
N10 C114 S17 118.1(5) . . ?
N10 C114 S18 118.1(5) . . ?
S17 C114 S18 123.7(4) . . ?
C116 C115 N10 114.5(7) . . ?
C115 C116 C117 109.9(16) . . ?
C115 C116 C11G 106.0(16) . . ?
C118 C117 C116 112(2) . . ?
C11H C11G C116 111(2) . . ?
N10 C119 C120 112.1(6) . . ?
C119 C120 C121 111.4(8) . . ?
C120 C121 C122 111.9(10) . . ?
N11 C123 S21 118.1(5) . . ?
N11 C123 S22 118.5(4) . . ?
S21 C123 S22 123.3(4) . . ?
N11 C124 C125 112.4(5) . . ?
C126 C125 C124 112.8(6) . . ?
C125 C126 C127 112.3(7) . . ?
N11 C128 C129 112.8(6) . . ?
C128 C129 C130 111.9(7) . . ?
C129 C130 C131 111.7(8) . . ?
N12 C132 S20 118.1(6) . . ?
N12 C132 S19 117.7(7) . . ?
S20 C132 S19 124.2(5) . . ?
N12 C133 C134 115.4(11) . . ?
C133 C134 C135 116.4(15) . . ?
C136 C135 C134 99.2(18) . . ?
N12 C137 C138 112.1(6) . . ?
C137 C138 C139 112.5(7) . . ?
C138 C139 C14A 118(2) . . ?
C138 C139 C140 106(2) . . ?
C142 C141 Cu13 146.0(7) . . ?
C142 C141 Cu14 133.2(7) . . ?
Cu13 C141 Cu14 79.4(3) . . ?
C142 C141 Cu15 97.8(7) . . ?
Cu13 C141 Cu15 90.5(3) . . ?
Cu14 C141 Cu15 89.8(3) . . ?
C141 C142 C14C 166.5(19) . . ?
C141 C142 C143 176.1(18) . . ?
C141 C142 Cu15 54.0(5) . . ?
C14C C142 Cu15 115.2(17) . . ?
C143 C142 Cu15 122.1(16) . . ?
C144 C143 C148 120.0 . . ?
C144 C143 C142 120(2) . . ?
C148 C143 C142 119(2) . . ?
C145 C144 C143 120.0 . . ?
C144 C145 C146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C146 C147 C148 120.0 . . ?
C147 C148 C143 120.0 . . ?
C14D C14C C14H 120.0 . . ?
C14D C14C C142 108(2) . . ?
C14H C14C C142 132(2) . . ?
C14E C14D C14C 120.0 . . ?
C14D C14E C14F 120.0 . . ?
C14G C14F C14E 120.0 . . ?
C14F C14G C14H 120.0 . . ?
C14G C14H C14C 120.0 . . ?
C150 C149 Cu23 146.3(6) . . ?
C150 C149 Cu19 118.6(6) . . ?
Cu23 C149 Cu19 87.8(3) . . ?
C150 C149 Cu18 118.7(6) . . ?
Cu23 C149 Cu18 84.0(3) . . ?
Cu19 C149 Cu18 80.6(3) . . ?
C149 C150 C151 173.5(8) . . ?
C152 C151 C156 119.3(8) . . ?
C152 C151 C150 122.2(7) . . ?
C156 C151 C150 118.5(8) . . ?
C151 C152 C153 118.8(9) . . ?
C154 C153 C152 121.5(10) . . ?
C155 C154 C153 119.7(10) . . ?
C154 C155 C156 121.7(9) . . ?
C151 C156 C155 119.0(9) . . ?
C158 C157 Cu16 145(3) . . ?
C158 C157 Cu17 123(3) . . ?
Cu16 C157 Cu17 91.6(14) . . ?
C158 C157 Cu22 104(3) . . ?
Cu16 C157 Cu22 83.7(18) . . ?
Cu17 C157 Cu22 80.5(14) . . ?
C157 C158 C159 156(3) . . ?
C160 C159 C164 120.0 . . ?
C160 C159 C158 120.1(15) . . ?
C164 C159 C158 119.9(15) . . ?
C161 C160 C159 120.0 . . ?
C160 C161 C162 120.0 . . ?
C163 C162 C161 120.0 . . ?
C164 C163 C162 120.0 . . ?
C163 C164 C159 120.0 . . ?
C15B C15A Cu17 149(4) . . ?
C15B C15A Cu22 119(4) . . ?
Cu17 C15A Cu22 86.6(15) . . ?
C15B C15A Cu16 86.9(18) . . ?
Cu17 C15A Cu16 81.8(11) . . ?
Cu22 C15A Cu16 75.4(13) . . ?
C15A C15B C15C 160(3) . . ?
C16D C15C C16H 120.0 . . ?
C16D C15C C15B 119.7(14) . . ?
C16H C15C C15B 120.2(14) . . ?
C15C C16D C16E 120.0 . . ?
C16F C16E C16D 120.0 . . ?
C16G C16F C16E 120.0 . . ?
C16H C16G C16F 120.0 . . ?
C16G C16H C15C 120.0 . . ?
C166 C165 Cu20 146.7(7) . . ?
C166 C165 Cu24 134.1(6) . . ?
Cu20 C165 Cu24 78.2(3) . . ?
C166 C165 Cu21 97.9(6) . . ?
Cu20 C165 Cu21 86.3(3) . . ?
Cu24 C165 Cu21 93.1(3) . . ?
C165 C166 C167 174.5(9) . . ?
C165 C166 Cu21 54.3(5) . . ?
C167 C166 Cu21 130.4(6) . . ?
C168 C167 C172 120.0 . . ?
C168 C167 C166 117.3(6) . . ?
C172 C167 C166 122.6(6) . . ?
C167 C168 C169 120.0 . . ?
C168 C169 C170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C172 C171 C170 120.0 . . ?
C171 C172 C167 120.0 . . ?
O1 C174 C175 139(2) . . ?
O1 C174 C173 116.2(16) . . ?
C175 C174 C173 104.9(12) . . ?
C55 Cu1 S3 122.2(2) . . ?
C55 Cu1 S1 117.5(2) . . ?
S3 Cu1 S1 117.05(7) . . ?
C55 Cu1 C56 29.7(3) . . ?
S3 Cu1 C56 117.88(18) . . ?
S1 Cu1 C56 103.73(18) . . ?
C55 Cu1 Cu3 43.9(2) . . ?
S3 Cu1 Cu3 94.68(5) . . ?
S1 Cu1 Cu3 144.92(6) . . ?
C56 Cu1 Cu3 70.70(18) . . ?
C55 Cu1 Cu4 130.9(2) . . ?
S3 Cu1 Cu4 99.51(5) . . ?
S1 Cu1 Cu4 48.76(4) . . ?
C56 Cu1 Cu4 142.03(18) . . ?
Cu3 Cu1 Cu4 114.86(4) . . ?
C55 Cu1 Cu2 42.9(2) . . ?
S3 Cu1 Cu2 144.73(6) . . ?
S1 Cu1 Cu2 93.88(5) . . ?
C56 Cu1 Cu2 65.64(18) . . ?
Cu3 Cu1 Cu2 51.68(3) . . ?
Cu4 Cu1 Cu2 88.09(3) . . ?
C55 Cu2 S5 131.7(2) . . ?
C55 Cu2 S2 114.1(2) . . ?
S5 Cu2 S2 108.68(8) . . ?
C55 Cu2 Cu3 49.5(2) . . ?
S5 Cu2 Cu3 99.00(6) . . ?
S2 Cu2 Cu3 149.18(6) . . ?
C55 Cu2 Cu1 44.37(19) . . ?
S5 Cu2 Cu1 157.53(6) . . ?
S2 Cu2 Cu1 88.70(5) . . ?
Cu3 Cu2 Cu1 61.31(3) . . ?
C55 Cu3 S6 129.5(2) . . ?
C55 Cu3 S4 119.8(2) . . ?
S6 Cu3 S4 104.65(8) . . ?
C55 Cu3 Cu2 51.7(2) . . ?
S6 Cu3 Cu2 94.53(6) . . ?
S4 Cu3 Cu2 156.33(6) . . ?
C55 Cu3 Cu1 47.3(2) . . ?
S6 Cu3 Cu1 158.45(6) . . ?
S4 Cu3 Cu1 91.16(5) . . ?
Cu2 Cu3 Cu1 67.02(3) . . ?
C79 Cu4 S1 120.27(18) . . ?
C79 Cu4 S11 118.66(17) . . ?
S1 Cu4 S11 109.30(7) . . ?
C79 Cu4 Cu5 49.66(17) . . ?
S1 Cu4 Cu5 96.92(5) . . ?
S11 Cu4 Cu5 152.23(6) . . ?
C79 Cu4 Cu10 45.33(17) . . ?
S1 Cu4 Cu10 156.69(6) . . ?
S11 Cu4 Cu10 93.81(5) . . ?
Cu5 Cu4 Cu10 59.77(3) . . ?
C79 Cu4 Cu1 143.83(17) . . ?
S1 Cu4 Cu1 49.51(5) . . ?
S11 Cu4 Cu1 95.59(5) . . ?
Cu5 Cu4 Cu1 94.58(3) . . ?
Cu10 Cu4 Cu1 127.21(4) . . ?
C79 Cu5 S2 120.84(17) . . ?
C79 Cu5 S7 118.30(17) . . ?
S2 Cu5 S7 109.64(6) . . ?
C79 Cu5 Cu4 49.94(17) . . ?
S2 Cu5 Cu4 93.48(5) . . ?
S7 Cu5 Cu4 155.75(5) . . ?
C79 Cu5 Cu10 46.64(17) . . ?
S2 Cu5 Cu10 155.68(6) . . ?
S7 Cu5 Cu10 93.95(5) . . ?
Cu4 Cu5 Cu10 62.41(3) . . ?
C63 Cu6 S7 126.1(2) . . ?
C63 Cu6 S5 120.9(2) . . ?
S7 Cu6 S5 107.73(7) . . ?
C63 Cu6 Cu11 49.4(2) . . ?
S7 Cu6 Cu11 94.85(5) . . ?
S5 Cu6 Cu11 152.51(7) . . ?
C63 Cu6 Cu7 47.5(2) . . ?
S7 Cu6 Cu7 152.06(6) . . ?
S5 Cu6 Cu7 94.15(6) . . ?
Cu11 Cu6 Cu7 59.96(3) . . ?
C63 Cu7 S9 121.0(2) . . ?
C63 Cu7 S6 119.1(2) . . ?
S9 Cu7 S6 110.51(8) . . ?
C63 Cu7 Cu11 48.40(19) . . ?
S9 Cu7 Cu11 96.71(6) . . ?
S6 Cu7 Cu11 150.71(6) . . ?
C63 Cu7 Cu6 45.8(2) . . ?
S9 Cu7 Cu6 155.04(6) . . ?
S6 Cu7 Cu6 93.50(6) . . ?
Cu11 Cu7 Cu6 58.46(3) . . ?
C63 Cu7 Cu8 141.7(2) . . ?
S9 Cu7 Cu8 48.39(5) . . ?
S6 Cu7 Cu8 96.48(6) . . ?
Cu11 Cu7 Cu8 93.59(3) . . ?
Cu6 Cu7 Cu8 124.38(4) . . ?
C71 Cu8 S4 121.0(2) . . ?
C71 Cu8 S9 118.9(2) . . ?
S4 Cu8 S9 114.53(7) . . ?
C71 Cu8 Cu9 45.0(2) . . ?
S4 Cu8 Cu9 93.51(5) . . ?
S9 Cu8 Cu9 149.91(6) . . ?
C71 Cu8 Cu12 46.26(18) . . ?
S4 Cu8 Cu12 146.14(6) . . ?
S9 Cu8 Cu12 95.41(6) . . ?
Cu9 Cu8 Cu12 54.73(3) . . ?
C71 Cu8 Cu7 135.40(19) . . ?
S4 Cu8 Cu7 98.67(6) . . ?
S9 Cu8 Cu7 48.19(5) . . ?
Cu9 Cu8 Cu7 119.90(4) . . ?
Cu12 Cu8 Cu7 89.53(3) . . ?
C71 Cu9 S11 129.2(2) . . ?
C71 Cu9 S3 121.3(2) . . ?
S11 Cu9 S3 103.79(7) . . ?
C71 Cu9 Cu12 51.7(2) . . ?
S11 Cu9 Cu12 95.06(5) . . ?
S3 Cu9 Cu12 155.47(6) . . ?
C71 Cu9 Cu8 47.8(2) . . ?
S11 Cu9 Cu8 155.71(5) . . ?
S3 Cu9 Cu8 93.66(5) . . ?
Cu12 Cu9 Cu8 64.08(3) . . ?
C79 Cu10 S8 122.39(18) . . ?
C79 Cu10 S12 119.29(18) . . ?
S8 Cu10 S12 111.82(6) . . ?
C79 Cu10 Cu5 48.91(17) . . ?
S8 Cu10 Cu5 94.73(5) . . ?
S12 Cu10 Cu5 149.83(5) . . ?
C79 Cu10 Cu4 47.75(17) . . ?
S8 Cu10 Cu4 151.14(5) . . ?
S12 Cu10 Cu4 93.24(5) . . ?
Cu5 Cu10 Cu4 57.82(3) . . ?
C63 Cu11 S8 122.9(2) . . ?
C63 Cu11 S10 120.6(2) . . ?
S8 Cu11 S10 109.31(7) . . ?
C63 Cu11 Cu6 47.4(2) . . ?
S8 Cu11 Cu6 95.00(5) . . ?
S10 Cu11 Cu6 153.19(6) . . ?
C63 Cu11 Cu7 48.2(2) . . ?
S8 Cu11 Cu7 154.97(6) . . ?
S10 Cu11 Cu7 92.42(5) . . ?
Cu6 Cu11 Cu7 61.57(3) . . ?
C71 Cu12 S12 126.3(2) . . ?
C71 Cu12 S10 115.4(2) . . ?
S12 Cu12 S10 110.25(6) . . ?
C71 Cu12 Cu9 48.4(2) . . ?
S12 Cu12 Cu9 97.02(5) . . ?
S10 Cu12 Cu9 151.27(6) . . ?
C71 Cu12 Cu8 46.23(19) . . ?
S12 Cu12 Cu8 156.65(5) . . ?
S10 Cu12 Cu8 90.39(5) . . ?
Cu9 Cu12 Cu8 61.19(3) . . ?
C141 Cu13 S14 128.5(2) . . ?
C141 Cu13 S23 118.8(3) . . ?
S14 Cu13 S23 106.83(10) . . ?
C141 Cu13 Cu14 50.9(2) . . ?
S14 Cu13 Cu14 94.53(10) . . ?
S23 Cu13 Cu14 154.66(7) . . ?
C141 Cu13 Cu15 46.1(2) . . ?
S14 Cu13 Cu15 155.92(10) . . ?
S23 Cu13 Cu15 92.26(6) . . ?
Cu14 Cu13 Cu15 63.88(4) . . ?
C141 Cu14 S13 129.6(2) . . ?
C141 Cu14 S15 116.5(2) . . ?
S13 Cu14 S15 106.81(10) . . ?
C141 Cu14 Cu13 49.7(2) . . ?
S13 Cu14 Cu13 98.74(9) . . ?
S15 Cu14 Cu13 151.63(7) . . ?
C141 Cu14 Cu15 46.0(2) . . ?
S13 Cu14 Cu15 160.38(8) . . ?
S15 Cu14 Cu15 89.06(6) . . ?
Cu13 Cu14 Cu15 63.60(4) . . ?
C141 Cu15 S24 121.0(2) . . ?
C141 Cu15 S16 121.4(2) . . ?
S24 Cu15 S16 115.54(7) . . ?
C141 Cu15 C142 28.3(3) . . ?
S24 Cu15 C142 117.6(2) . . ?
S16 Cu15 C142 109.4(2) . . ?
C141 Cu15 Cu13 43.4(2) . . ?
S24 Cu15 Cu13 92.34(6) . . ?
S16 Cu15 Cu13 146.81(6) . . ?
C142 Cu15 Cu13 68.5(2) . . ?
C141 Cu15 Cu14 44.2(2) . . ?
S24 Cu15 Cu14 142.35(6) . . ?
S16 Cu15 Cu14 95.38(6) . . ?
C142 Cu15 Cu14 66.2(2) . . ?
Cu13 Cu15 Cu14 52.52(4) . . ?
C141 Cu15 Cu19 132.3(2) . . ?
S24 Cu15 Cu19 96.89(5) . . ?
S16 Cu15 Cu19 47.89(5) . . ?
C142 Cu15 Cu19 145.5(2) . . ?
Cu13 Cu15 Cu19 114.56(4) . . ?
Cu14 Cu15 Cu19 88.08(4) . . ?
C157 Cu16 S19 121.8(15) . . ?
C157 Cu16 S14 117.4(18) . . ?
S19 Cu16 S14 109.13(13) . . ?
S19 Cu16 C15A 123.2(12) . . ?
S14 Cu16 C15A 120.3(14) . . ?
C157 Cu16 Cu22 53.3(16) . . ?
S19 Cu16 Cu22 96.39(8) . . ?
S14 Cu16 Cu22 151.69(10) . . ?
C15A Cu16 Cu22 47.6(13) . . ?
C157 Cu16 Cu17 47.5(12) . . ?
S19 Cu16 Cu17 156.02(9) . . ?
S14 Cu16 Cu17 93.79(9) . . ?
C15A Cu16 Cu17 43.2(10) . . ?
Cu22 Cu16 Cu17 59.75(5) . . ?
C157 Cu16 Cu21 146.1(17) . . ?
S19 Cu16 Cu21 48.40(7) . . ?
S14 Cu16 Cu21 94.62(9) . . ?
C15A Cu16 Cu21 140.9(13) . . ?
Cu22 Cu16 Cu21 93.30(4) . . ?
Cu17 Cu16 Cu21 124.87(5) . . ?
C15A Cu17 S17 115.7(10) . . ?
C157 Cu17 S17 130.4(10) . . ?
C15A Cu17 S13 126.9(14) . . ?
C157 Cu17 S13 115.8(13) . . ?
S17 Cu17 S13 110.02(10) . . ?
C15A Cu17 Cu22 48.3(16) . . ?
C157 Cu17 Cu22 51.3(15) . . ?
S17 Cu17 Cu22 94.94(6) . . ?
S13 Cu17 Cu22 149.52(9) . . ?
C15A Cu17 Cu16 55.0(9) . . ?
C157 Cu17 Cu16 40.9(8) . . ?
S17 Cu17 Cu16 151.18(7) . . ?
S13 Cu17 Cu16 93.88(9) . . ?
Cu22 Cu17 Cu16 57.84(4) . . ?
C15A Cu17 Cu18 133.4(16) . . ?
C157 Cu17 Cu18 137.5(15) . . ?
S17 Cu17 Cu18 47.39(6) . . ?
S13 Cu17 Cu18 97.35(7) . . ?
Cu22 Cu17 Cu18 86.64(4) . . ?
Cu16 Cu17 Cu18 115.57(4) . . ?
C149 Cu18 S17 119.3(2) . . ?
C149 Cu18 S15 121.9(2) . . ?
S17 Cu18 S15 108.69(8) . . ?
C149 Cu18 Cu19 49.69(18) . . ?
S17 Cu18 Cu19 156.84(6) . . ?
S15 Cu18 Cu19 93.06(6) . . ?
C149 Cu18 Cu23 46.7(2) . . ?
S17 Cu18 Cu23 94.56(6) . . ?
S15 Cu18 Cu23 155.48(6) . . ?
Cu19 Cu18 Cu23 62.93(3) . . ?
C149 Cu18 Cu17 138.9(2) . . ?
S17 Cu18 Cu17 47.88(7) . . ?
S15 Cu18 Cu17 97.35(7) . . ?
Cu19 Cu18 Cu17 123.16(5) . . ?
Cu23 Cu18 Cu17 92.47(4) . . ?
C149 Cu19 S16 121.1(2) . . ?
C149 Cu19 S21 117.6(2) . . ?
S16 Cu19 S21 109.72(7) . . ?
C149 Cu19 Cu18 49.7(2) . . ?
S16 Cu19 Cu18 97.33(5) . . ?
S21 Cu19 Cu18 151.50(6) . . ?
C149 Cu19 Cu23 44.9(2) . . ?
S16 Cu19 Cu23 156.50(6) . . ?
S21 Cu19 Cu23 93.52(5) . . ?
Cu18 Cu19 Cu23 59.18(3) . . ?
C149 Cu19 Cu15 143.9(2) . . ?
S16 Cu19 Cu15 48.31(5) . . ?
S21 Cu19 Cu15 96.65(5) . . ?
Cu18 Cu19 Cu15 94.69(4) . . ?
Cu23 Cu19 Cu15 127.59(5) . . ?
C165 Cu20 S21 129.4(2) . . ?
C165 Cu20 S24 120.1(2) . . ?
S21 Cu20 S24 103.40(6) . . ?
C165 Cu20 Cu24 51.5(2) . . ?
S21 Cu20 Cu24 94.57(5) . . ?
S24 Cu20 Cu24 158.56(6) . . ?
C165 Cu20 Cu21 48.1(2) . . ?
S21 Cu20 Cu21 159.11(6) . . ?
S24 Cu20 Cu21 91.90(5) . . ?
Cu24 Cu20 Cu21 67.97(3) . . ?
C165 Cu21 S23 122.7(2) . . ?
C165 Cu21 S19 115.4(2) . . ?
S23 Cu21 S19 117.32(9) . . ?
C165 Cu21 C166 27.8(3) . . ?
S23 Cu21 C166 116.24(19) . . ?
S19 Cu21 C166 103.69(19) . . ?
C165 Cu21 Cu20 45.58(19) . . ?
S23 Cu21 Cu20 95.45(6) . . ?
S19 Cu21 Cu20 144.57(9) . . ?
C166 Cu21 Cu20 70.08(19) . . ?
C165 Cu21 Cu24 42.8(2) . . ?
S23 Cu21 Cu24 146.42(7) . . ?
S19 Cu21 Cu24 93.18(8) . . ?
C166 Cu21 Cu24 64.88(19) . . ?
Cu20 Cu21 Cu24 52.01(3) . . ?
C165 Cu21 Cu16 131.1(2) . . ?
S23 Cu21 Cu16 101.19(7) . . ?
S19 Cu21 Cu16 47.65(8) . . ?
C166 Cu21 Cu16 141.63(18) . . ?
Cu20 Cu21 Cu16 116.28(5) . . ?
Cu24 Cu21 Cu16 88.85(4) . . ?
C15A Cu22 S20 126.6(11) . . ?
C157 Cu22 S20 117.5(11) . . ?
C15A Cu22 S18 109.6(8) . . ?
C157 Cu22 S18 123.9(9) . . ?
S20 Cu22 S18 108.98(9) . . ?
C15A Cu22 Cu16 57.0(8) . . ?
C157 Cu22 Cu16 43.0(8) . . ?
S20 Cu22 Cu16 94.11(8) . . ?
S18 Cu22 Cu16 156.30(7) . . ?
C15A Cu22 Cu17 45.1(11) . . ?
C157 Cu22 Cu17 48.2(11) . . ?
S20 Cu22 Cu17 156.18(9) . . ?
S18 Cu22 Cu17 94.12(6) . . ?
Cu16 Cu22 Cu17 62.42(4) . . ?
C15A Cu22 Cu23 135.0(11) . . ?
C157 Cu22 Cu23 141.0(11) . . ?
S20 Cu22 Cu23 98.29(6) . . ?
S18 Cu22 Cu23 47.98(6) . . ?
Cu16 Cu22 Cu23 124.99(5) . . ?
Cu17 Cu22 Cu23 92.83(4) . . ?
C149 Cu23 S18 124.6(2) . . ?
C149 Cu23 S22 118.9(2) . . ?
S18 Cu23 S22 110.71(7) . . ?
C149 Cu23 Cu18 49.3(2) . . ?
S18 Cu23 Cu18 95.01(6) . . ?
S22 Cu23 Cu18 150.24(6) . . ?
C149 Cu23 Cu19 47.29(19) . . ?
S18 Cu23 Cu19 150.88(7) . . ?
S22 Cu23 Cu19 93.57(5) . . ?
Cu18 Cu23 Cu19 57.89(3) . . ?
C149 Cu23 Cu22 136.8(2) . . ?
S18 Cu23 Cu22 48.07(8) . . ?
S22 Cu23 Cu22 98.45(6) . . ?
Cu18 Cu23 Cu22 87.52(4) . . ?
Cu19 Cu23 Cu22 114.44(4) . . ?
C165 Cu24 S22 132.3(2) . . ?
C165 Cu24 S20 113.8(2) . . ?
S22 Cu24 S20 109.03(8) . . ?
C165 Cu24 Cu20 50.3(2) . . ?
S22 Cu24 Cu20 99.07(5) . . ?
S20 Cu24 Cu20 147.67(7) . . ?
C165 Cu24 Cu21 44.1(2) . . ?
S22 Cu24 Cu21 156.19(6) . . ?
S20 Cu24 Cu21 88.87(7) . . ?
Cu20 Cu24 Cu21 60.02(3) . . ?
C1 N1 C6 123.6(6) . . ?
C1 N1 C2 122.9(6) . . ?
C6 N1 C2 113.5(5) . . ?
C10 N2 C11 123.5(6) . . ?
C10 N2 C15 122.6(6) . . ?
C11 N2 C15 113.9(6) . . ?
C19 N3 C20 122.1(8) . . ?
C19 N3 C24 123.2(7) . . ?
C20 N3 C24 114.6(7) . . ?
C28 N4 C29 123.7(5) . . ?
C28 N4 C33 122.6(5) . . ?
C29 N4 C33 113.7(5) . . ?
C37 N5 C38 122.1(7) . . ?
C37 N5 C42 123.0(7) . . ?
C38 N5 C42 114.9(7) . . ?
C46 N6 C47 122.8(5) . . ?
C46 N6 C51 123.2(5) . . ?
C47 N6 C51 114.1(5) . . ?
C87 N7 C92 128.1(15) . . ?
C87 N7 C88 120.6(14) . . ?
C92 N7 C88 111.1(13) . . ?
C96 N8 C101 123.7(6) . . ?
C96 N8 C97 122.1(8) . . ?
C101 N8 C97 114.2(7) . . ?
C105 N9 C106 123.1(6) . . ?
C105 N9 C110 122.4(6) . . ?
C106 N9 C110 114.5(6) . . ?
C114 N10 C119 122.9(6) . . ?
C114 N10 C115 122.4(6) . . ?
C119 N10 C115 114.7(6) . . ?
C123 N11 C128 122.9(5) . . ?
C123 N11 C124 121.3(5) . . ?
C128 N11 C124 115.7(5) . . ?
C132 N12 C133 122.9(8) . . ?
C132 N12 C137 122.7(8) . . ?
C133 N12 C137 114.4(7) . . ?
F4 P1 F3 100.1(8) . . ?
F4 P1 F2 169.4(8) . . ?
F3 P1 F2 90.5(6) . . ?
F4 P1 F1 90.1(4) . . ?
F3 P1 F1 92.6(5) . . ?
F2 P1 F1 90.1(4) . . ?
F4 P1 F5 90.1(4) . . ?
F3 P1 F5 86.2(6) . . ?
F2 P1 F5 89.8(5) . . ?
F1 P1 F5 178.7(6) . . ?
F4 P1 F6 85.0(8) . . ?
F3 P1 F6 174.7(9) . . ?
F2 P1 F6 84.4(8) . . ?
F1 P1 F6 86.0(6) . . ?
F5 P1 F6 95.3(7) . . ?
F10 P2 F7 92.8(10) . . ?
F10 P2 F8 171.5(9) . . ?
F7 P2 F8 87.6(7) . . ?
F10 P2 F11 95.3(10) . . ?
F7 P2 F11 83.5(11) . . ?
F8 P2 F11 93.2(9) . . ?
F10 P2 F12 87.5(9) . . ?
F7 P2 F12 101.2(12) . . ?
F8 P2 F12 84.1(9) . . ?
F11 P2 F12 174.4(14) . . ?
F10 P2 F9 87.8(7) . . ?
F7 P2 F9 167.7(11) . . ?
F8 P2 F9 93.6(8) . . ?
F11 P2 F9 84.2(10) . . ?
F12 P2 F9 91.0(10) . . ?
C1 S1 Cu4 109.3(2) . . ?
C1 S1 Cu1 100.2(2) . . ?
Cu4 S1 Cu1 81.73(6) . . ?
C1 S2 Cu5 111.0(2) . . ?
C1 S2 Cu2 104.7(2) . . ?
Cu5 S2 Cu2 85.75(6) . . ?
C10 S3 Cu1 106.2(2) . . ?
C10 S3 Cu9 105.4(2) . . ?
Cu1 S3 Cu9 90.22(6) . . ?
C10 S4 Cu8 106.1(2) . . ?
C10 S4 Cu3 108.7(2) . . ?
Cu8 S4 Cu3 90.10(7) . . ?
C19 S5 Cu2 107.5(3) . . ?
C19 S5 Cu6 97.6(2) . . ?
Cu2 S5 Cu6 89.50(7) . . ?
C19 S6 Cu3 111.3(2) . . ?
C19 S6 Cu7 98.9(2) . . ?
Cu3 S6 Cu7 89.14(7) . . ?
C28 S7 Cu6 109.4(2) . . ?
C28 S7 Cu5 102.4(2) . . ?
Cu6 S7 Cu5 85.67(6) . . ?
C28 S8 Cu11 109.5(2) . . ?
C28 S8 Cu10 100.7(2) . . ?
Cu11 S8 Cu10 85.91(6) . . ?
C37 S9 Cu7 105.1(2) . . ?
C37 S9 Cu8 104.7(2) . . ?
Cu7 S9 Cu8 83.42(7) . . ?
C37 S10 Cu11 107.2(2) . . ?
C37 S10 Cu12 108.3(2) . . ?
Cu11 S10 Cu12 87.81(6) . . ?
C46 S11 Cu9 112.3(2) . . ?
C46 S11 Cu4 95.02(19) . . ?
Cu9 S11 Cu4 88.21(6) . . ?
C46 S12 Cu12 110.3(2) . . ?
C46 S12 Cu10 95.86(19) . . ?
Cu12 S12 Cu10 84.75(6) . . ?
C87 S13 Cu14 106.7(4) . . ?
C87 S13 Cu17 95.7(3) . . ?
Cu14 S13 Cu17 88.37(9) . . ?
C87 S14 Cu13 109.5(4) . . ?
C87 S14 Cu16 96.3(4) . . ?
Cu13 S14 Cu16 88.94(9) . . ?
C105 S15 Cu18 111.5(2) . . ?
C105 S15 Cu14 103.5(2) . . ?
Cu18 S15 Cu14 87.67(7) . . ?
C105 S16 Cu19 109.1(2) . . ?
C105 S16 Cu15 98.0(2) . . ?
Cu19 S16 Cu15 83.80(6) . . ?
C114 S17 Cu18 108.7(2) . . ?
C114 S17 Cu17 102.0(3) . . ?
Cu18 S17 Cu17 84.74(8) . . ?
C114 S18 Cu23 106.7(2) . . ?
C114 S18 Cu22 105.1(3) . . ?
Cu23 S18 Cu22 83.96(8) . . ?
C132 S19 Cu16 109.4(3) . . ?
C132 S19 Cu21 99.4(2) . . ?
Cu16 S19 Cu21 83.95(8) . . ?
C132 S20 Cu22 111.5(3) . . ?
C132 S20 Cu24 102.7(3) . . ?
Cu22 S20 Cu24 87.74(7) . . ?
C123 S21 Cu20 111.2(2) . . ?
C123 S21 Cu19 98.1(2) . . ?
Cu20 S21 Cu19 87.43(6) . . ?
C123 S22 Cu24 107.8(2) . . ?
C123 S22 Cu23 97.4(2) . . ?
Cu24 S22 Cu23 87.77(7) . . ?
C96 S23 Cu21 106.5(2) . . ?
C96 S23 Cu13 105.9(2) . . ?
Cu21 S23 Cu13 87.94(9) . . ?
C96 S24 Cu15 105.3(2) . . ?
C96 S24 Cu20 109.3(2) . . ?
Cu15 S24 Cu20 92.18(7) . . ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_4e
_audit_block_doi                 10.5517/ccdc.csd.cc1yy311
_database_code_depnum_ccdc_archive 'CCDC 1815423'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H128 Br Cu12 F6 N6 P S12'
_chemical_formula_weight         2618.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7551(15)
_cell_length_b                   19.6625(17)
_cell_length_c                   32.767(3)
_cell_angle_alpha                85.8425(17)
_cell_angle_beta                 85.6980(17)
_cell_angle_gamma                76.1094(16)
_cell_volume                     11055.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.73

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             5320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.911
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63677
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.624
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             38372
_reflns_number_gt                18507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

Attempt to model residual densities in the void as solvnet 
molecules was failed. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+75.9703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38372
_refine_ls_number_parameters     2228
_refine_ls_number_restraints     1272
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2652
_refine_ls_wR_factor_gt          0.2095
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58400(7) 0.08043(6) 0.30679(4) 0.0525(3) Uani 1 1 d . . . . .
Br2 Br 0.99638(7) 0.50701(6) 0.19052(4) 0.0556(3) Uani 1 1 d . . . . .
C1 C 0.4928(6) -0.0017(6) 0.2013(3) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.4134(8) 0.0203(7) 0.1404(4) 0.075(4) Uani 1 1 d . . . . .
H2A H 0.371842 -0.000278 0.133453 0.091 Uiso 1 1 calc R U . . .
H2B H 0.389717 0.065147 0.151763 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4589(11) 0.0320(8) 0.1035(5) 0.099(5) Uani 1 1 d . . . . .
H3A H 0.481534 -0.012543 0.091508 0.118 Uiso 1 1 calc R U . . .
H3B H 0.501019 0.051936 0.110244 0.118 Uiso 1 1 calc R U . . .
C4 C 0.4099(13) 0.0820(10) 0.0716(6) 0.135(7) Uani 1 1 d . . . . .
H4A H 0.366940 0.062583 0.065419 0.162 Uiso 1 1 calc R U . . .
H4B H 0.388171 0.126848 0.083419 0.162 Uiso 1 1 calc R U . . .
C5 C 0.4548(19) 0.0931(17) 0.0336(7) 0.241(16) Uani 1 1 d . . . . .
H5A H 0.499699 0.108738 0.039715 0.362 Uiso 1 1 calc R U . . .
H5B H 0.423176 0.128035 0.016077 0.362 Uiso 1 1 calc R U . . .
H5C H 0.470960 0.049915 0.019980 0.362 Uiso 1 1 calc R U . . .
C6 C 0.4594(8) -0.1015(7) 0.1713(5) 0.078(4) Uani 1 1 d . . . . .
H6A H 0.505896 -0.129167 0.183625 0.094 Uiso 1 1 calc R U . . .
H6B H 0.461384 -0.114055 0.143126 0.094 Uiso 1 1 calc R U . . .
C7 C 0.3871(10) -0.1191(10) 0.1948(6) 0.114(6) Uani 1 1 d . . . . .
H7A H 0.387415 -0.109247 0.223313 0.137 Uiso 1 1 calc R U . . .
H7B H 0.340912 -0.088558 0.183729 0.137 Uiso 1 1 calc R U . . .
C8 C 0.3825(14) -0.1940(11) 0.1925(7) 0.153(9) Uani 1 1 d . . . . .
H8A H 0.392793 -0.207137 0.164257 0.183 Uiso 1 1 calc R U . . .
H8B H 0.422044 -0.224243 0.208691 0.183 Uiso 1 1 calc R U . . .
C9 C 0.3043(16) -0.2047(15) 0.2078(9) 0.226(15) Uani 1 1 d . . . . .
H9A H 0.296753 -0.197610 0.236608 0.340 Uiso 1 1 calc R U . . .
H9B H 0.301463 -0.251564 0.203007 0.340 Uiso 1 1 calc R U . . .
H9C H 0.264633 -0.171694 0.193494 0.340 Uiso 1 1 calc R U . . .
C10 C 0.6954(7) 0.2133(6) 0.2155(4) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.6997(10) 0.2673(8) 0.1438(4) 0.084(4) Uani 1 1 d . . . . .
H11A H 0.654690 0.248894 0.140356 0.101 Uiso 1 1 calc R U . . .
H11B H 0.736271 0.254715 0.120483 0.101 Uiso 1 1 calc R U . . .
C12 C 0.6749(10) 0.3461(8) 0.1446(5) 0.097(5) Uani 1 1 d . . . . .
H12A H 0.719426 0.364955 0.148514 0.117 Uiso 1 1 calc R U . . .
H12B H 0.636806 0.359238 0.167195 0.117 Uiso 1 1 calc R U . . .
C13 C 0.6395(13) 0.3760(10) 0.1036(6) 0.136(8) Uani 1 1 d . . . . .
H13A H 0.677826 0.361257 0.081345 0.164 Uiso 1 1 calc R U . . .
H13B H 0.595369 0.356380 0.100115 0.164 Uiso 1 1 calc R U . . .
C14 C 0.6148(15) 0.4504(11) 0.1010(7) 0.167(10) Uani 1 1 d . . . . .
H14A H 0.579752 0.465698 0.124065 0.251 Uiso 1 1 calc R U . . .
H14B H 0.588774 0.465508 0.076110 0.251 Uiso 1 1 calc R U . . .
H14C H 0.659152 0.470316 0.101021 0.251 Uiso 1 1 calc R U . . .
C15 C 0.8208(8) 0.2312(7) 0.1821(4) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.835170 0.234195 0.209772 0.085 Uiso 1 1 calc R U . . .
H15B H 0.832632 0.270587 0.165466 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8672(8) 0.1639(8) 0.1652(5) 0.083(4) Uani 1 1 d . . . . .
H16A H 0.850695 0.160500 0.137958 0.099 Uiso 1 1 calc R U . . .
H16B H 0.855564 0.124910 0.182305 0.099 Uiso 1 1 calc R U . . .
C17 C 0.9551(10) 0.1565(11) 0.1624(7) 0.130(7) Uani 1 1 d . . . . .
H17A H 0.972769 0.151229 0.190035 0.156 Uiso 1 1 calc R U . . .
H17B H 0.965724 0.199647 0.149789 0.156 Uiso 1 1 calc R U . . .
C18 C 1.0034(15) 0.0944(16) 0.1381(10) 0.244(17) Uani 1 1 d . . . . .
H18A H 0.985132 0.052961 0.146045 0.366 Uiso 1 1 calc R U . . .
H18B H 1.057173 0.086429 0.143808 0.366 Uiso 1 1 calc R U . . .
H18C H 0.997893 0.105377 0.109257 0.366 Uiso 1 1 calc R U . . .
C19 C 0.8066(7) -0.0874(6) 0.3058(4) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.8614(8) -0.2109(7) 0.3190(5) 0.083(4) Uani 1 1 d . . . . .
H20A H 0.913514 -0.240132 0.315315 0.100 Uiso 1 1 calc R U . . .
H20B H 0.832614 -0.216435 0.295967 0.100 Uiso 1 1 calc R U . . .
C21 C 0.8227(9) -0.2362(8) 0.3581(5) 0.090(4) Uani 1 1 d . . . . .
H21A H 0.771911 -0.205140 0.363177 0.108 Uiso 1 1 calc R U . . .
H21B H 0.853758 -0.235149 0.381020 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8139(14) -0.3107(10) 0.3543(7) 0.149(8) Uani 1 1 d D . . . .
H22A H 0.864156 -0.343031 0.350204 0.179 Uiso 1 1 calc R U . . .
H22B H 0.782274 -0.312854 0.331767 0.179 Uiso 1 1 calc R U . . .
C23 C 0.774(2) -0.3273(17) 0.3956(9) 0.30(2) Uani 1 1 d D . . . .
H23A H 0.804839 -0.322654 0.417386 0.454 Uiso 1 1 calc R U . . .
H23B H 0.766979 -0.374438 0.396463 0.454 Uiso 1 1 calc R U . . .
H23C H 0.723654 -0.295184 0.398643 0.454 Uiso 1 1 calc R U . . .
C24 C 0.9364(10) -0.1227(10) 0.3285(6) 0.146(7) Uani 1 1 d D . . . .
H24A H 0.930004 -0.072226 0.326552 0.176 Uiso 1 1 calc R U . . .
H24B H 0.976889 -0.142454 0.308250 0.176 Uiso 1 1 calc R U . . .
C25 C 0.9626(16) -0.1509(11) 0.3711(7) 0.236(12) Uani 1 1 d D U . . .
H25A H 1.018118 -0.156778 0.372799 0.283 Uiso 1 1 calc R U . . .
H25B H 0.948708 -0.194974 0.379027 0.283 Uiso 1 1 calc R U . . .
C26 C 0.9160(12) -0.0916(13) 0.3969(6) 0.198(10) Uani 1 1 d D . . . .
H26A H 0.892452 -0.111735 0.421040 0.238 Uiso 1 1 calc R U . . .
H26B H 0.874479 -0.063217 0.381157 0.238 Uiso 1 1 calc R U . . .
C27 C 0.9658(17) -0.0438(16) 0.4107(12) 0.29(2) Uani 1 1 d D . . . .
H27A H 1.019804 -0.064870 0.404810 0.442 Uiso 1 1 calc R U . . .
H27B H 0.956288 -0.038172 0.439615 0.442 Uiso 1 1 calc R U . . .
H27C H 0.952169 0.001186 0.396191 0.442 Uiso 1 1 calc R U . . .
C28 C 0.6689(7) 0.1731(6) 0.4112(3) 0.048(3) Uani 1 1 d . . . . .
C29 C 0.6251(10) 0.2614(9) 0.4640(4) 0.097(4) Uani 1 1 d . . . . .
H29A H 0.649846 0.270568 0.487732 0.116 Uiso 1 1 calc R U . . .
H29B H 0.587549 0.234133 0.473188 0.116 Uiso 1 1 calc R U . . .
C30 C 0.5826(15) 0.3333(11) 0.4418(7) 0.151(9) Uani 1 1 d . . . . .
H30A H 0.621435 0.359276 0.432731 0.181 Uiso 1 1 calc R U . . .
H30B H 0.560595 0.322650 0.417445 0.181 Uiso 1 1 calc R U . . .
C31 C 0.524(2) 0.3762(17) 0.4647(9) 0.26(2) Uani 1 1 d . . . . .
H31A H 0.546189 0.388692 0.488557 0.313 Uiso 1 1 calc R U . . .
H31B H 0.485585 0.350488 0.474245 0.313 Uiso 1 1 calc R U . . .
C32 C 0.486(2) 0.4425(16) 0.4409(11) 0.29(2) Uani 1 1 d . . . . .
H32A H 0.524029 0.467396 0.430569 0.437 Uiso 1 1 calc R U . . .
H32B H 0.447747 0.471558 0.458635 0.437 Uiso 1 1 calc R U . . .
H32C H 0.460458 0.430580 0.418430 0.437 Uiso 1 1 calc R U . . .
C33 C 0.7591(9) 0.2408(9) 0.4324(5) 0.091(4) Uani 1 1 d . . . . .
H33A H 0.752292 0.287012 0.442719 0.109 Uiso 1 1 calc R U . . .
H33B H 0.778278 0.242778 0.403964 0.109 Uiso 1 1 calc R U . . .
C34 C 0.8179(10) 0.1888(10) 0.4567(5) 0.107(5) Uani 1 1 d . . . . .
H34A H 0.822460 0.142295 0.447269 0.128 Uiso 1 1 calc R U . . .
H34B H 0.799405 0.188429 0.485336 0.128 Uiso 1 1 calc R U . . .
C35 C 0.9000(13) 0.2053(14) 0.4532(7) 0.165(10) Uani 1 1 d . . . . .
H35A H 0.919429 0.203601 0.424707 0.198 Uiso 1 1 calc R U . . .
H35B H 0.894966 0.252702 0.461393 0.198 Uiso 1 1 calc R U . . .
C36 C 0.9582(16) 0.1554(19) 0.4790(10) 0.27(2) Uani 1 1 d . . . . .
H36A H 1.007256 0.168265 0.475460 0.406 Uiso 1 1 calc R U . . .
H36B H 0.940036 0.157605 0.507286 0.406 Uiso 1 1 calc R U . . .
H36C H 0.964515 0.108472 0.470576 0.406 Uiso 1 1 calc R U . . .
C37 C 0.3845(6) 0.2585(6) 0.3182(3) 0.051(3) Uani 1 1 d . . . . .
C38 C 0.3416(9) 0.3610(7) 0.3602(4) 0.080(4) Uani 1 1 d . . . . .
H38A H 0.354056 0.406538 0.356653 0.096 Uiso 1 1 calc R U . . .
H38B H 0.376499 0.332200 0.379399 0.096 Uiso 1 1 calc R U . . .
C39 C 0.2607(10) 0.3700(8) 0.3775(5) 0.094(5) Uani 1 1 d . . . . .
H39A H 0.249150 0.324251 0.382911 0.112 Uiso 1 1 calc R U . . .
H39B H 0.225318 0.396219 0.357629 0.112 Uiso 1 1 calc R U . . .
C40 C 0.2477(14) 0.4093(10) 0.4179(6) 0.152(9) Uani 1 1 d . . . . .
H40A H 0.255975 0.456181 0.412481 0.182 Uiso 1 1 calc R U . . .
H40B H 0.284086 0.384361 0.437618 0.182 Uiso 1 1 calc R U . . .
C41 C 0.1620(16) 0.4132(13) 0.4353(8) 0.224(15) Uani 1 1 d . . . . .
H41A H 0.126878 0.431171 0.414079 0.336 Uiso 1 1 calc R U . . .
H41B H 0.150027 0.443788 0.457654 0.336 Uiso 1 1 calc R U . . .
H41C H 0.156822 0.367166 0.444838 0.336 Uiso 1 1 calc R U . . .
C42 C 0.3349(7) 0.3769(6) 0.2839(4) 0.063(3) Uani 1 1 d . . . . .
H42A H 0.292053 0.415661 0.291425 0.075 Uiso 1 1 calc R U . . .
H42B H 0.317864 0.352201 0.263101 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4036(8) 0.4058(8) 0.2661(5) 0.083(4) Uani 1 1 d . . . . .
H43A H 0.417952 0.433578 0.286118 0.099 Uiso 1 1 calc R U . . .
H43B H 0.447689 0.366952 0.260523 0.099 Uiso 1 1 calc R U . . .
C44 C 0.3856(9) 0.4497(10) 0.2277(5) 0.113(6) Uani 1 1 d . . . . .
H44A H 0.344754 0.490596 0.234325 0.136 Uiso 1 1 calc R U . . .
H44B H 0.364875 0.423205 0.209344 0.136 Uiso 1 1 calc R U . . .
C45 C 0.4507(12) 0.4746(14) 0.2050(8) 0.188(12) Uani 1 1 d . . . . .
H45A H 0.468429 0.505259 0.221555 0.282 Uiso 1 1 calc R U . . .
H45B H 0.432903 0.499496 0.179921 0.282 Uiso 1 1 calc R U . . .
H45C H 0.492606 0.435024 0.198920 0.282 Uiso 1 1 calc R U . . .
C46 C 0.4804(7) -0.0645(6) 0.3930(4) 0.054(3) Uani 1 1 d . . . . .
C47 C 0.3999(11) -0.0816(9) 0.4569(5) 0.112(6) Uani 1 1 d . . . . .
H47A H 0.418838 -0.043924 0.466942 0.134 Uiso 1 1 calc R U . . .
H47B H 0.405334 -0.119326 0.478060 0.134 Uiso 1 1 calc R U . . .
C48 C 0.3129(12) -0.0545(13) 0.4476(8) 0.164(9) Uani 1 1 d . . . . .
H48A H 0.307973 -0.014657 0.427917 0.197 Uiso 1 1 calc R U . . .
H48B H 0.296370 -0.091169 0.434910 0.197 Uiso 1 1 calc R U . . .
C49 C 0.2623(14) -0.0343(14) 0.4823(8) 0.186(11) Uani 1 1 d . . . . .
H49A H 0.279661 0.000770 0.496059 0.223 Uiso 1 1 calc R U . . .
H49B H 0.263649 -0.074620 0.501329 0.223 Uiso 1 1 calc R U . . .
C50 C 0.1779(16) -0.0038(18) 0.4695(12) 0.30(2) Uani 1 1 d . . . . .
H50A H 0.144404 0.009680 0.493384 0.444 Uiso 1 1 calc R U . . .
H50B H 0.176488 0.036547 0.450932 0.444 Uiso 1 1 calc R U . . .
H50C H 0.160502 -0.038716 0.456193 0.444 Uiso 1 1 calc R U . . .
C51 C 0.4532(10) -0.1812(8) 0.4133(5) 0.098(5) Uani 1 1 d . . . . .
H51A H 0.455161 -0.187185 0.384046 0.118 Uiso 1 1 calc R U . . .
H51B H 0.407076 -0.194686 0.425492 0.118 Uiso 1 1 calc R U . . .
C52 C 0.5224(12) -0.2289(9) 0.4306(6) 0.130(7) Uani 1 1 d . . . . .
H52A H 0.520673 -0.224490 0.459992 0.156 Uiso 1 1 calc R U . . .
H52B H 0.569180 -0.216338 0.418539 0.156 Uiso 1 1 calc R U . . .
C53 C 0.5240(17) -0.3077(11) 0.4212(10) 0.216(14) Uani 1 1 d . . . . .
H53A H 0.478514 -0.321257 0.434304 0.259 Uiso 1 1 calc R U . . .
H53B H 0.523981 -0.312050 0.391928 0.259 Uiso 1 1 calc R U . . .
C54 C 0.598(2) -0.3547(16) 0.4380(13) 0.36(3) Uani 1 1 d . . . . .
H54A H 0.630233 -0.326235 0.446112 0.544 Uiso 1 1 calc R U . . .
H54B H 0.624931 -0.384764 0.417150 0.544 Uiso 1 1 calc R U . . .
H54C H 0.584022 -0.382869 0.461285 0.544 Uiso 1 1 calc R U . . .
C55 C 0.7007(7) 0.0366(7) 0.2071(4) 0.064(3) Uani 1 1 d . . . . .
C56 C 0.7175(8) 0.0445(7) 0.1718(4) 0.071(4) Uani 1 1 d . . . . .
C57 C 0.7391(11) 0.0545(9) 0.1294(5) 0.089(4) Uani 1 1 d . . . . .
C58 C 0.6850(12) 0.0979(11) 0.1038(5) 0.124(6) Uani 1 1 d . . . . .
H58 H 0.636247 0.120684 0.114500 0.149 Uiso 1 1 calc R U . . .
C59 C 0.7058(18) 0.1062(17) 0.0620(7) 0.177(11) Uani 1 1 d . . . . .
H59 H 0.671294 0.134811 0.044357 0.212 Uiso 1 1 calc R U . . .
C60 C 0.7778(19) 0.0713(18) 0.0477(8) 0.182(12) Uani 1 1 d . . . . .
H60 H 0.791505 0.077394 0.019927 0.219 Uiso 1 1 calc R U . . .
C61 C 0.8297(16) 0.0290(16) 0.0711(7) 0.166(10) Uani 1 1 d . . . . .
H61 H 0.877897 0.004959 0.060331 0.200 Uiso 1 1 calc R U . . .
C62 C 0.8071(13) 0.0227(11) 0.1134(6) 0.123(6) Uani 1 1 d . . . . .
H62 H 0.842465 -0.005601 0.130690 0.147 Uiso 1 1 calc R U . . .
C63 C 0.3834(7) 0.0466(6) 0.3020(4) 0.064(3) Uani 1 1 d . . . . .
C64 C 0.3459(8) 0.0026(7) 0.3105(5) 0.085(5) Uani 1 1 d . . . . .
C65 C 0.2949(11) -0.0412(10) 0.3223(7) 0.112(6) Uani 1 1 d . . . . .
C66 C 0.2204(13) -0.0181(13) 0.3338(11) 0.199(14) Uani 1 1 d . . . . .
H66 H 0.202219 0.030422 0.331991 0.238 Uiso 1 1 calc R U . . .
C67 C 0.1667(16) -0.0539(15) 0.3477(8) 0.178(8) Uani 1 1 d . U . . .
H67 H 0.114389 -0.034105 0.353931 0.213 Uiso 1 1 calc R U . . .
C68 C 0.2038(17) -0.1287(15) 0.3515(9) 0.182(8) Uani 1 1 d . U . . .
H68 H 0.173702 -0.158113 0.363855 0.219 Uiso 1 1 calc R U . . .
C69 C 0.2810(15) -0.1606(13) 0.3383(8) 0.155(7) Uani 1 1 d . U . . .
H69 H 0.300548 -0.208944 0.338418 0.186 Uiso 1 1 calc R U . . .
C70 C 0.3245(12) -0.1123(10) 0.3251(7) 0.129(7) Uani 1 1 d . . . . .
H70 H 0.376914 -0.129286 0.317635 0.155 Uiso 1 1 calc R U . . .
C71 C 0.5700(7) 0.2680(6) 0.3241(4) 0.058(3) Uani 1 1 d . . . . .
C72 C 0.5859(8) 0.3216(7) 0.3153(4) 0.065(3) Uani 1 1 d . . . . .
C73 C 0.6020(8) 0.3886(7) 0.3019(5) 0.071(3) Uani 1 1 d . . . . .
C74 C 0.6441(9) 0.3968(9) 0.2668(6) 0.096(5) Uani 1 1 d . . . . .
H74 H 0.665962 0.357008 0.252432 0.115 Uiso 1 1 calc R U . . .
C75 C 0.6569(12) 0.4599(11) 0.2508(7) 0.131(7) Uani 1 1 d . . . . .
H75 H 0.680373 0.464942 0.224722 0.158 Uiso 1 1 calc R U . . .
C76 C 0.6329(12) 0.5144(10) 0.2757(8) 0.126(7) Uani 1 1 d . . . . .
H76 H 0.646601 0.556292 0.267603 0.151 Uiso 1 1 calc R U . . .
C77 C 0.5896(14) 0.5116(10) 0.3122(7) 0.137(8) Uani 1 1 d . . . . .
H77 H 0.571423 0.550615 0.327726 0.165 Uiso 1 1 calc R U . . .
C78 C 0.5750(11) 0.4464(8) 0.3243(6) 0.109(6) Uani 1 1 d . . . . .
H78 H 0.545562 0.442029 0.348653 0.131 Uiso 1 1 calc R U . . .
C79 C 0.6837(8) -0.0328(6) 0.3952(4) 0.063(3) Uani 1 1 d . . . . .
C80 C 0.6890(8) -0.0725(7) 0.4247(4) 0.068(4) Uani 1 1 d . . . . .
C81 C 0.6892(7) -0.1188(6) 0.4615(3) 0.092(5) Uani 1 1 d G . . . .
C82 C 0.6246(5) -0.1124(6) 0.4889(3) 0.095(5) Uani 1 1 d G . . . .
H82 H 0.580295 -0.077031 0.484496 0.114 Uiso 1 1 calc R U . . .
C83 C 0.6264(7) -0.1590(7) 0.5230(3) 0.124(7) Uani 1 1 d G . . . .
H83 H 0.583170 -0.154780 0.541423 0.149 Uiso 1 1 calc R U . . .
C84 C 0.6926(9) -0.2119(7) 0.5297(3) 0.182(12) Uani 1 1 d G . . . .
H84 H 0.693784 -0.243090 0.552505 0.219 Uiso 1 1 calc R U . . .
C85 C 0.7572(8) -0.2183(7) 0.5022(4) 0.243(19) Uani 1 1 d G . . . .
H85 H 0.801526 -0.253652 0.506662 0.292 Uiso 1 1 calc R U . . .
C86 C 0.7555(6) -0.1717(7) 0.4681(4) 0.159(11) Uani 1 1 d G . . . .
H86 H 0.798653 -0.175904 0.449735 0.190 Uiso 1 1 calc R U . . .
C87 C 0.8977(6) 0.4392(6) 0.0842(3) 0.052(3) Uani 1 1 d . . . . .
C88 C 0.8679(13) 0.4546(9) 0.0090(4) 0.116(6) Uani 1 1 d . . . . .
H88A H 0.878573 0.422830 -0.013150 0.139 Uiso 1 1 calc R U . . .
H88B H 0.903601 0.485269 0.005411 0.139 Uiso 1 1 calc R U . . .
C89 C 0.7790(14) 0.4999(15) 0.0095(8) 0.198(12) Uani 1 1 d D . . . .
H89A H 0.746239 0.469679 0.021394 0.238 Uiso 1 1 calc R U . . .
H89B H 0.774068 0.537369 0.027903 0.238 Uiso 1 1 calc R U . . .
C90 C 0.746(2) 0.5325(19) -0.0306(8) 0.236(16) Uani 1 1 d D . . . .
H90A H 0.775577 0.564800 -0.043458 0.283 Uiso 1 1 calc R U . . .
H90B H 0.745704 0.496901 -0.049559 0.283 Uiso 1 1 calc R U . . .
C91 C 0.667(2) 0.570(2) -0.0179(15) 0.36(3) Uani 1 1 d . . . . .
H91A H 0.660403 0.567905 0.011488 0.535 Uiso 1 1 calc R U . . .
H91B H 0.630101 0.547827 -0.028640 0.535 Uiso 1 1 calc R U . . .
H91C H 0.657604 0.617792 -0.028206 0.535 Uiso 1 1 calc R U . . .
C92 C 0.8563(10) 0.3438(8) 0.0507(5) 0.088(4) Uani 1 1 d . . . . .
H92A H 0.834915 0.333048 0.077805 0.106 Uiso 1 1 calc R U . . .
H92B H 0.816886 0.345995 0.031355 0.106 Uiso 1 1 calc R U . . .
C93 C 0.9261(11) 0.2864(9) 0.0399(6) 0.115(6) Uani 1 1 d . . . . .
H93A H 0.964898 0.282366 0.059860 0.138 Uiso 1 1 calc R U . . .
H93B H 0.948881 0.297492 0.013139 0.138 Uiso 1 1 calc R U . . .
C94 C 0.9010(14) 0.2160(11) 0.0396(7) 0.149(8) Uani 1 1 d . . . . .
H94A H 0.874778 0.206291 0.065609 0.179 Uiso 1 1 calc R U . . .
H94B H 0.865755 0.218263 0.018000 0.179 Uiso 1 1 calc R U . . .
C95 C 0.9743(18) 0.1591(12) 0.0321(10) 0.221(15) Uani 1 1 d . . . . .
H95A H 0.992529 0.162486 0.003841 0.331 Uiso 1 1 calc R U . . .
H95B H 0.963295 0.113939 0.038426 0.331 Uiso 1 1 calc R U . . .
H95C H 1.013590 0.164940 0.049240 0.331 Uiso 1 1 calc R U . . .
C96 C 1.1607(7) 0.6087(7) 0.1135(4) 0.063(3) Uani 1 1 d . . . . .
C97 C 1.1609(10) 0.7237(8) 0.0778(5) 0.090(4) Uani 1 1 d . . . . .
H97A H 1.199484 0.739901 0.059680 0.108 Uiso 1 1 calc R U . . .
H97B H 1.123540 0.712222 0.060970 0.108 Uiso 1 1 calc R U . . .
C98 C 1.1204(13) 0.7811(11) 0.1041(6) 0.137(7) Uani 1 1 d . . . . .
H98A H 1.158055 0.796864 0.118732 0.164 Uiso 1 1 calc R U . . .
H98B H 1.085125 0.764185 0.124162 0.164 Uiso 1 1 calc R U . . .
C99 C 1.0748(19) 0.8423(14) 0.0777(10) 0.232(16) Uani 1 1 d . . . . .
H99A H 1.108930 0.856030 0.055724 0.279 Uiso 1 1 calc R U . . .
H99B H 1.033200 0.828217 0.065499 0.279 Uiso 1 1 calc R U . . .
C100 C 1.043(2) 0.9015(17) 0.1034(11) 0.272(15) Uani 1 1 d . U . . .
H10A H 1.014836 0.885889 0.127112 0.408 Uiso 1 1 calc R U . . .
H10B H 1.007570 0.937441 0.088032 0.408 Uiso 1 1 calc R U . . .
H10C H 1.083917 0.919934 0.111793 0.408 Uiso 1 1 calc R U . . .
C101 C 1.2786(9) 0.6573(9) 0.1148(5) 0.098(5) Uani 1 1 d . . . . .
H10D H 1.280931 0.640904 0.143479 0.117 Uiso 1 1 calc R U . . .
H10E H 1.285516 0.704891 0.112986 0.117 Uiso 1 1 calc R U . . .
C102 C 1.3457(11) 0.6123(12) 0.0912(7) 0.135(7) Uani 1 1 d . . . . .
H10F H 1.393651 0.613307 0.103314 0.162 Uiso 1 1 calc R U . . .
H10G H 1.340369 0.564234 0.093518 0.162 Uiso 1 1 calc R U . . .
C103 C 1.3505(14) 0.6354(14) 0.0481(7) 0.160(9) Uani 1 1 d . . . . .
H10H H 1.345272 0.685716 0.045383 0.192 Uiso 1 1 calc R U . . .
H10I H 1.308819 0.624533 0.034212 0.192 Uiso 1 1 calc R U . . .
C104 C 1.4335(17) 0.5955(15) 0.0277(9) 0.222(15) Uani 1 1 d . . . . .
H10J H 1.443059 0.546326 0.035440 0.333 Uiso 1 1 calc R U . . .
H10K H 1.473783 0.614385 0.037158 0.333 Uiso 1 1 calc R U . . .
H10L H 1.433022 0.602239 -0.001590 0.333 Uiso 1 1 calc R U . . .
C105 C 1.1712(7) 0.3005(6) 0.1894(3) 0.054(3) Uani 1 1 d . . . . .
C106 C 1.3107(8) 0.2466(7) 0.1729(4) 0.084(4) Uani 1 1 d D . . . .
H10M H 1.342055 0.199672 0.178815 0.101 Uiso 1 1 calc R U . . .
H10N H 1.321410 0.277042 0.192647 0.101 Uiso 1 1 calc R U . . .
C107 C 1.3337(9) 0.2727(9) 0.1294(4) 0.108(5) Uani 1 1 d D . . . .
H10O H 1.305060 0.320555 0.123513 0.130 Uiso 1 1 calc R U . . .
H10P H 1.322674 0.243212 0.109174 0.130 Uiso 1 1 calc R U . . .
C108 C 1.4216(9) 0.2685(14) 0.1285(7) 0.171(10) Uani 1 1 d D . . . .
H10Q H 1.431031 0.297231 0.149506 0.205 Uiso 1 1 calc R U . . .
H10R H 1.448525 0.220419 0.135249 0.205 Uiso 1 1 calc R U . . .
C109 C 1.4561(19) 0.2925(18) 0.0874(8) 0.263(15) Uani 1 1 d D U . . .
H10S H 1.451338 0.261702 0.066748 0.394 Uiso 1 1 calc R U . . .
H10T H 1.509941 0.291299 0.089684 0.394 Uiso 1 1 calc R U . . .
H10U H 1.428563 0.339469 0.079830 0.394 Uiso 1 1 calc R U . . .
C110 C 1.2136(10) 0.1769(7) 0.1695(5) 0.101(5) Uani 1 1 d D . . . .
H11C H 1.252449 0.154380 0.149220 0.121 Uiso 1 1 calc R U . . .
H11D H 1.163046 0.184311 0.158275 0.121 Uiso 1 1 calc R U . . .
C111 C 1.2161(13) 0.1284(9) 0.2084(6) 0.151(8) Uani 1 1 d D . . . .
H11E H 1.178746 0.150963 0.229383 0.181 Uiso 1 1 calc R U . . .
H11F H 1.267455 0.117971 0.219011 0.181 Uiso 1 1 calc R U . . .
C112 C 1.1960(18) 0.0603(10) 0.1970(10) 0.250(17) Uani 1 1 d D . . . .
H11G H 1.144173 0.070090 0.187125 0.300 Uiso 1 1 calc R U . . .
H11H H 1.232922 0.037516 0.175991 0.300 Uiso 1 1 calc R U . . .
C113 C 1.201(3) 0.014(2) 0.2369(12) 0.41(3) Uani 1 1 d D . . . .
H11I H 1.188966 -0.029673 0.231972 0.616 Uiso 1 1 calc R U . . .
H11J H 1.252451 0.005225 0.246259 0.616 Uiso 1 1 calc R U . . .
H11K H 1.164270 0.037591 0.257322 0.616 Uiso 1 1 calc R U . . .
C114 C 1.1029(7) 0.5737(6) 0.2979(3) 0.050(3) Uani 1 1 d . . . . .
C115 C 1.0859(9) 0.6494(8) 0.3586(5) 0.084(4) Uani 1 1 d . . . . .
H11L H 1.114609 0.682598 0.365831 0.101 Uiso 1 1 calc R U . . .
H11M H 1.038327 0.676002 0.346902 0.101 Uiso 1 1 calc R U . . .
C116 C 1.0658(10) 0.6085(11) 0.3967(5) 0.117(6) Uani 1 1 d . . . . .
H11N H 1.113054 0.583766 0.409436 0.141 Uiso 1 1 calc R U . . .
H11O H 1.038658 0.574063 0.389625 0.141 Uiso 1 1 calc R U . . .
C117 C 1.0147(13) 0.6583(13) 0.4265(6) 0.168(10) Uani 1 1 d D . . . .
H11P H 0.967302 0.682306 0.413602 0.201 Uiso 1 1 calc R U . . .
H11Q H 1.041614 0.693361 0.432695 0.201 Uiso 1 1 calc R U . . .
C118 C 0.994(2) 0.6195(19) 0.4664(8) 0.33(3) Uani 1 1 d D . . . .
H11R H 1.035415 0.579580 0.472193 0.492 Uiso 1 1 calc R U . . .
H11S H 0.947093 0.604183 0.463481 0.492 Uiso 1 1 calc R U . . .
H11T H 0.985581 0.650556 0.488427 0.492 Uiso 1 1 calc R U . . .
C119 C 1.2184(8) 0.5888(8) 0.3314(5) 0.096(5) Uani 1 1 d D . . . .
H11U H 1.242712 0.541701 0.323295 0.115 Uiso 1 1 calc R U . . .
H11V H 1.227723 0.591256 0.359962 0.115 Uiso 1 1 calc R U . . .
C120 C 1.2557(11) 0.6413(11) 0.3053(6) 0.147(8) Uani 1 1 d D . . . .
H12C H 1.235119 0.688667 0.314051 0.177 Uiso 1 1 calc R U . . .
H12D H 1.247021 0.640273 0.276525 0.177 Uiso 1 1 calc R U . . .
C121 C 1.3432(12) 0.6155(16) 0.3133(10) 0.242(15) Uani 1 1 d D . . . .
H12E H 1.354318 0.629657 0.339467 0.290 Uiso 1 1 calc R U . . .
H12F H 1.360181 0.564831 0.312519 0.290 Uiso 1 1 calc R U . . .
C122 C 1.381(2) 0.652(2) 0.2777(10) 0.292(17) Uani 1 1 d D U . . .
H12G H 1.436653 0.639662 0.279514 0.437 Uiso 1 1 calc R U . . .
H12H H 1.368471 0.637783 0.252186 0.437 Uiso 1 1 calc R U . . .
H12I H 1.362658 0.702044 0.278900 0.437 Uiso 1 1 calc R U . . .
C123 C 0.8140(7) 0.7042(6) 0.1862(4) 0.051(3) Uani 1 1 d . . . . .
C124 C 0.7120(8) 0.7830(7) 0.1441(4) 0.078(4) Uani 1 1 d . . . . .
H12J H 0.737905 0.754536 0.121876 0.093 Uiso 1 1 calc R U . . .
H12K H 0.657176 0.783537 0.144773 0.093 Uiso 1 1 calc R U . . .
C125 C 0.7213(13) 0.8562(10) 0.1352(7) 0.149(8) Uani 1 1 d . . . . .
H12L H 0.770679 0.855032 0.120094 0.179 Uiso 1 1 calc R U . . .
H12M H 0.721879 0.877923 0.160847 0.179 Uiso 1 1 calc R U . . .
C126 C 0.6541(16) 0.9012(15) 0.1098(9) 0.211(14) Uani 1 1 d D . . . .
H12N H 0.607237 0.883804 0.114334 0.253 Uiso 1 1 calc R U . . .
H12O H 0.642406 0.950233 0.116066 0.253 Uiso 1 1 calc R U . . .
C127 C 0.689(2) 0.890(2) 0.0666(9) 0.31(3) Uani 1 1 d D . . . .
H12P H 0.667690 0.930362 0.049078 0.471 Uiso 1 1 calc R U . . .
H12Q H 0.678455 0.849081 0.056891 0.471 Uiso 1 1 calc R U . . .
H12R H 0.744696 0.884691 0.066568 0.471 Uiso 1 1 calc R U . . .
C128 C 0.6919(8) 0.7683(7) 0.2197(4) 0.071(3) Uani 1 1 d . . . . .
H12S H 0.660972 0.815574 0.214583 0.085 Uiso 1 1 calc R U . . .
H12T H 0.723339 0.769080 0.242512 0.085 Uiso 1 1 calc R U . . .
C129 C 0.6376(9) 0.7213(8) 0.2323(5) 0.103(5) Uani 1 1 d D . . . .
H12U H 0.665643 0.672414 0.233009 0.124 Uiso 1 1 calc R U . . .
H12V H 0.596929 0.728071 0.213150 0.124 Uiso 1 1 calc R U . . .
C130 C 0.6022(15) 0.7422(12) 0.2757(7) 0.225(13) Uani 1 1 d D . . . .
H13C H 0.639379 0.722368 0.296102 0.269 Uiso 1 1 calc R U . . .
H13D H 0.589099 0.792887 0.276932 0.269 Uiso 1 1 calc R U . . .
C131 C 0.5298(16) 0.7142(17) 0.2839(10) 0.254(14) Uani 1 1 d D U . . .
H13E H 0.506781 0.726511 0.310574 0.381 Uiso 1 1 calc R U . . .
H13F H 0.493386 0.734333 0.263548 0.381 Uiso 1 1 calc R U . . .
H13G H 0.543462 0.664099 0.282640 0.381 Uiso 1 1 calc R U . . .
C132 C 0.8485(7) 0.4125(6) 0.2824(3) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.8357(8) 0.2972(7) 0.3141(4) 0.075(4) Uani 1 1 d . . . . .
H13H H 0.820064 0.287558 0.287777 0.090 Uiso 1 1 calc R U . . .
H13I H 0.799646 0.283780 0.335086 0.090 Uiso 1 1 calc R U . . .
C134 C 0.9160(9) 0.2524(8) 0.3208(5) 0.094(5) Uani 1 1 d . . . . .
H13J H 0.952770 0.268163 0.301139 0.112 Uiso 1 1 calc R U . . .
H13K H 0.930084 0.259178 0.348008 0.112 Uiso 1 1 calc R U . . .
C135 C 0.9230(10) 0.1760(9) 0.3167(7) 0.126(7) Uani 1 1 d . . . . .
H13L H 0.904193 0.169762 0.290478 0.151 Uiso 1 1 calc R U . . .
H13M H 0.889931 0.159328 0.338032 0.151 Uiso 1 1 calc R U . . .
C136 C 1.0043(11) 0.1323(11) 0.3194(9) 0.182(12) Uani 1 1 d . . . . .
H13N H 1.040088 0.157377 0.305820 0.272 Uiso 1 1 calc R U . . .
H13O H 1.009078 0.089059 0.306425 0.272 Uiso 1 1 calc R U . . .
H13P H 1.015834 0.122307 0.347662 0.272 Uiso 1 1 calc R U . . .
C137 C 0.7938(12) 0.4062(9) 0.3548(5) 0.108(6) Uani 1 1 d . . . . .
H13Q H 0.766895 0.454634 0.348826 0.130 Uiso 1 1 calc R U . . .
H13R H 0.756302 0.381377 0.367547 0.130 Uiso 1 1 calc R U . . .
C138 C 0.8517(14) 0.4035(11) 0.3810(6) 0.140(7) Uani 1 1 d . . . . .
H13S H 0.891257 0.426095 0.368368 0.168 Uiso 1 1 calc R U . . .
H13T H 0.875822 0.355507 0.389691 0.168 Uiso 1 1 calc R U . . .
C139 C 0.803(2) 0.4472(15) 0.4194(7) 0.211(13) Uani 1 1 d . . . . .
H13U H 0.773937 0.493322 0.410177 0.253 Uiso 1 1 calc R U . . .
H13V H 0.768133 0.421748 0.434181 0.253 Uiso 1 1 calc R U . . .
C140 C 0.867(2) 0.452(2) 0.4441(11) 0.287(17) Uani 1 1 d . U . . .
H14D H 0.899683 0.405622 0.448622 0.431 Uiso 1 1 calc R U . . .
H14E H 0.845685 0.469988 0.470017 0.431 Uiso 1 1 calc R U . . .
H14F H 0.896210 0.481979 0.430029 0.431 Uiso 1 1 calc R U . . .
C141 C 1.1100(8) 0.4119(8) 0.1023(4) 0.071(4) Uani 1 1 d . . . . .
C142 C 1.1178(8) 0.3658(7) 0.0784(4) 0.066(3) Uani 1 1 d . . . . .
C143 C 1.1320(10) 0.3175(9) 0.0465(5) 0.095(5) Uani 1 1 d . . . . .
C144 C 1.1072(12) 0.3385(11) 0.0085(5) 0.120(6) Uani 1 1 d . . . . .
H144 H 1.083020 0.385598 0.003610 0.144 Uiso 1 1 calc R U . . .
C145 C 1.1153(19) 0.2954(16) -0.0229(7) 0.181(11) Uani 1 1 d . . . . .
H145 H 1.096196 0.311116 -0.048405 0.217 Uiso 1 1 calc R U . . .
C146 C 1.156(2) 0.2234(19) -0.0140(10) 0.222(16) Uani 1 1 d . . . . .
H146 H 1.166427 0.192442 -0.034966 0.266 Uiso 1 1 calc R U . . .
C147 C 1.178(2) 0.1995(16) 0.0242(11) 0.254(19) Uani 1 1 d . . . . .
H147 H 1.203701 0.152912 0.029432 0.305 Uiso 1 1 calc R U . . .
C148 C 1.1620(14) 0.2468(11) 0.0557(8) 0.154(9) Uani 1 1 d . . . . .
H148 H 1.171370 0.230572 0.082661 0.185 Uiso 1 1 calc R U . . .
C149 C 0.7841(8) 0.5402(7) 0.1750(4) 0.065(3) Uani 1 1 d . . . . .
C150 C 0.7312(8) 0.5728(7) 0.1554(5) 0.074(4) Uani 1 1 d . . . . .
C151 C 0.6655(8) 0.6112(6) 0.1330(5) 0.134(7) Uani 1 1 d G . . . .
C152 C 0.6803(9) 0.6424(8) 0.0948(5) 0.168(8) Uani 1 1 d G . . . .
H152 H 0.730862 0.634906 0.083262 0.201 Uiso 1 1 calc R U . . .
C153 C 0.6194(13) 0.6847(9) 0.0737(5) 0.255(14) Uani 1 1 d G . . . .
H153 H 0.629292 0.705475 0.048113 0.306 Uiso 1 1 calc R U . . .
C154 C 0.5438(11) 0.6958(8) 0.0909(7) 0.296(17) Uani 1 1 d G . . . .
H154 H 0.503063 0.724094 0.076835 0.356 Uiso 1 1 calc R U . . .
C155 C 0.5290(7) 0.6647(10) 0.1292(7) 0.252(13) Uani 1 1 d G . . . .
H155 H 0.478402 0.672143 0.140705 0.302 Uiso 1 1 calc R U . . .
C156 C 0.5899(10) 0.6224(9) 0.1503(5) 0.191(9) Uani 1 1 d G . . . .
H156 H 0.579970 0.601574 0.175854 0.229 Uiso 1 1 calc R U . . .
C157 C 1.0554(9) 0.6748(8) 0.2024(4) 0.072(4) Uani 1 1 d . . . . .
C158 C 1.0348(8) 0.7340(8) 0.2072(5) 0.074(4) Uani 1 1 d . . . . .
C159 C 1.0101(11) 0.8102(8) 0.2135(5) 0.097(5) Uani 1 1 d . . . . .
C160 C 0.9326(12) 0.8441(9) 0.2081(6) 0.122(6) Uani 1 1 d . . . . .
H160 H 0.897305 0.820140 0.200199 0.147 Uiso 1 1 calc R U . . .
C161 C 0.9099(17) 0.9172(11) 0.2151(8) 0.171(10) Uani 1 1 d . . . . .
H161 H 0.858285 0.941262 0.212796 0.205 Uiso 1 1 calc R U . . .
C162 C 0.9591(19) 0.9496(13) 0.2244(10) 0.199(12) Uani 1 1 d . . . . .
H162 H 0.942299 0.997766 0.227058 0.239 Uiso 1 1 calc R U . . .
C163 C 1.0385(18) 0.9176(13) 0.2310(10) 0.219(13) Uani 1 1 d . . . . .
H163 H 1.072443 0.943340 0.238415 0.263 Uiso 1 1 calc R U . . .
C164 C 1.0645(14) 0.8401(11) 0.2253(9) 0.177(10) Uani 1 1 d . . . . .
H164 H 1.114896 0.814740 0.229623 0.212 Uiso 1 1 calc R U . . .
C165 C 1.0470(8) 0.3959(7) 0.2887(4) 0.073(4) Uani 1 1 d . . . . .
C166 C 1.0750(8) 0.3473(8) 0.3105(5) 0.073(4) Uani 1 1 d . . . . .
C167 C 1.1125(8) 0.2887(8) 0.3356(5) 0.083(4) Uani 1 1 d . . . . .
C168 C 1.1761(9) 0.2389(9) 0.3177(7) 0.119(6) Uani 1 1 d . . . . .
H168 H 1.192329 0.245748 0.290383 0.143 Uiso 1 1 calc R U . . .
C169 C 1.2126(13) 0.1821(12) 0.3398(10) 0.158(9) Uani 1 1 d . . . . .
H169 H 1.254128 0.149874 0.327925 0.190 Uiso 1 1 calc R U . . .
C170 C 1.1891(16) 0.1719(16) 0.3795(10) 0.177(11) Uani 1 1 d . . . . .
H170 H 1.214671 0.131892 0.394220 0.213 Uiso 1 1 calc R U . . .
C171 C 1.1274(15) 0.2192(15) 0.3995(9) 0.172(10) Uani 1 1 d . . . . .
H171 H 1.113456 0.212554 0.427150 0.207 Uiso 1 1 calc R U . . .
C172 C 1.0878(10) 0.2773(12) 0.3753(6) 0.131(7) Uani 1 1 d . . . . .
H172 H 1.044385 0.308095 0.386579 0.157 Uiso 1 1 calc R U . . .
Cu1 Cu 0.48996(10) -0.02832(9) 0.29804(5) 0.0725(5) Uani 1 1 d . . . . .
Cu2 Cu 0.43024(10) 0.11219(8) 0.26781(5) 0.0651(4) Uani 1 1 d . . . . .
Cu3 Cu 0.43015(10) 0.09052(8) 0.34679(5) 0.0667(4) Uani 1 1 d . . . . .
Cu4 Cu 0.65563(9) -0.02518(8) 0.24859(5) 0.0640(4) Uani 1 1 d . . . . .
Cu5 Cu 0.59553(10) 0.10805(8) 0.21332(6) 0.0714(5) Uani 1 1 d . . . . .
Cu6 Cu 0.53881(9) 0.22367(9) 0.27460(5) 0.0693(5) Uani 1 1 d . . . . .
Cu7 Cu 0.52657(9) 0.20115(8) 0.36036(5) 0.0619(4) Uani 1 1 d . . . . .
Cu8 Cu 0.58452(9) 0.04690(8) 0.39664(5) 0.0654(4) Uani 1 1 d . . . . .
Cu9 Cu 0.64170(10) -0.06305(9) 0.34508(5) 0.0712(5) Uani 1 1 d . . . . .
Cu10 Cu 0.73619(10) 0.06351(8) 0.25925(5) 0.0630(4) Uani 1 1 d . . . . .
Cu11 Cu 0.67054(9) 0.18809(9) 0.31596(5) 0.0667(4) Uani 1 1 d . . . . .
Cu12 Cu 0.72377(10) 0.03502(8) 0.35857(5) 0.0656(4) Uani 1 1 d . . . . .
Cu13 Cu 0.85985(10) 0.44916(9) 0.18284(5) 0.0641(4) Uani 1 1 d . . . . .
Cu14 Cu 0.86764(11) 0.57417(9) 0.13634(5) 0.0724(5) Uani 1 1 d . . . . .
Cu15 Cu 0.83318(10) 0.55509(8) 0.22578(5) 0.0635(4) Uani 1 1 d . . . . .
Cu16 Cu 1.03049(10) 0.37317(10) 0.14214(5) 0.0754(5) Uani 1 1 d . . . . .
Cu17 Cu 1.03805(10) 0.50968(9) 0.10377(5) 0.0683(5) Uani 1 1 d . . . . .
Cu18 Cu 0.99698(10) 0.65001(10) 0.15486(5) 0.0755(5) Uani 1 1 d . . . . .
Cu19 Cu 0.97078(9) 0.63465(9) 0.23611(5) 0.0681(5) Uani 1 1 d . . . . .
Cu20 Cu 0.97594(9) 0.48936(9) 0.28284(5) 0.0663(4) Uani 1 1 d . . . . .
Cu21 Cu 1.00557(10) 0.36929(9) 0.23603(5) 0.0721(5) Uani 1 1 d . . . . .
Cu22 Cu 1.15181(10) 0.45096(9) 0.14616(5) 0.0703(5) Uani 1 1 d . . . . .
Cu23 Cu 1.12471(10) 0.58233(9) 0.20244(5) 0.0701(5) Uani 1 1 d . . . . .
Cu24 Cu 1.11512(10) 0.43806(9) 0.24578(5) 0.0709(5) Uani 1 1 d . . . . .
F1 F 0.4213(12) 0.8726(10) 0.0760(5) 0.230(7) Uani 1 1 d . . . . .
F2 F 0.3358(13) 0.9301(9) 0.0331(5) 0.261(9) Uani 1 1 d . . . . .
F3 F 0.2631(12) 0.8579(13) 0.0492(5) 0.280(10) Uani 1 1 d . . . . .
F4 F 0.3473(14) 0.8016(10) 0.0917(5) 0.272(9) Uani 1 1 d . . . . .
F5 F 0.3046(14) 0.9135(12) 0.0977(6) 0.270(8) Uani 1 1 d . . . . .
F6 F 0.3868(14) 0.8218(12) 0.0260(6) 0.266(8) Uani 1 1 d . . . . .
F7 F 0.6793(16) 0.3695(14) 0.5251(8) 0.340(10) Uani 1 1 d D U . . .
F8 F 0.8028(15) 0.3035(13) 0.5263(7) 0.355(11) Uani 1 1 d D . . . .
F9 F 0.7799(13) 0.2916(10) 0.5962(6) 0.290(9) Uani 1 1 d D . . . .
F10 F 0.6558(11) 0.3486(18) 0.5846(9) 0.406(12) Uani 1 1 d D U . . .
F11 F 0.7135(14) 0.2565(11) 0.5522(5) 0.275(9) Uani 1 1 d . . . . .
F12 F 0.7591(15) 0.3905(10) 0.5672(6) 0.288(10) Uani 1 1 d . . . . .
N1 N 0.4584(6) -0.0260(5) 0.1721(3) 0.067(3) Uani 1 1 d . . . . .
N2 N 0.7369(6) 0.2349(6) 0.1825(3) 0.066(3) Uani 1 1 d . . . . .
N3 N 0.8658(6) -0.1382(6) 0.3190(3) 0.071(3) Uani 1 1 d . . . . .
N4 N 0.6839(7) 0.2218(6) 0.4349(3) 0.072(3) Uani 1 1 d . . . . .
N5 N 0.3543(6) 0.3283(5) 0.3206(3) 0.059(2) Uani 1 1 d . . . . .
N6 N 0.4462(7) -0.1071(6) 0.4198(4) 0.078(3) Uani 1 1 d . . . . .
N7 N 0.8765(7) 0.4141(6) 0.0499(3) 0.073(3) Uani 1 1 d . . . . .
N8 N 1.1998(7) 0.6592(7) 0.1018(3) 0.078(3) Uani 1 1 d . . . . .
N9 N 1.2281(7) 0.2454(5) 0.1775(3) 0.073(3) Uani 1 1 d . . . . .
N10 N 1.1339(6) 0.6030(6) 0.3267(3) 0.072(3) Uani 1 1 d . . . . .
N11 N 0.7438(6) 0.7491(5) 0.1836(3) 0.061(2) Uani 1 1 d . . . . .
N12 N 0.8295(7) 0.3725(6) 0.3150(3) 0.073(3) Uani 1 1 d . . . . .
P1 P 0.3420(6) 0.8654(4) 0.0624(2) 0.156(3) Uani 1 1 d . . . . .
P2 P 0.7353(7) 0.3260(6) 0.5591(2) 0.203(4) Uani 1 1 d D . . . .
S1 S 0.47954(19) 0.08896(16) 0.20194(10) 0.0600(8) Uani 1 1 d . . . . .
S2 S 0.54709(19) -0.06076(16) 0.23604(10) 0.0597(8) Uani 1 1 d . . . . .
S3 S 0.59806(19) 0.22393(17) 0.21166(10) 0.0591(8) Uani 1 1 d . . . . .
S4 S 0.74678(18) 0.17768(17) 0.25775(10) 0.0569(8) Uani 1 1 d . . . . .
S5 S 0.72381(19) -0.10915(16) 0.29200(10) 0.0604(8) Uani 1 1 d . . . . .
S6 S 0.81412(18) -0.00007(17) 0.30601(10) 0.0613(8) Uani 1 1 d . . . . .
S7 S 0.73634(19) 0.14179(18) 0.37282(10) 0.0602(8) Uani 1 1 d . . . . .
S8 S 0.57933(19) 0.15306(17) 0.41983(9) 0.0569(8) Uani 1 1 d . . . . .
S9 S 0.40863(18) 0.22898(15) 0.26865(9) 0.0545(8) Uani 1 1 d . . . . .
S10 S 0.39676(18) 0.20515(16) 0.36178(10) 0.0564(8) Uani 1 1 d . . . . .
S11 S 0.5332(2) -0.10370(16) 0.35077(11) 0.0619(8) Uani 1 1 d . . . . .
S12 S 0.46620(19) 0.02112(17) 0.40451(10) 0.0618(8) Uani 1 1 d . . . . .
S13 S 0.9189(2) 0.52050(18) 0.07858(9) 0.0618(9) Uani 1 1 d . . . . .
S14 S 0.9058(2) 0.38499(17) 0.12772(10) 0.0600(8) Uani 1 1 d . . . . .
S15 S 1.0705(2) 0.61520(18) 0.09616(10) 0.0640(9) Uani 1 1 d . . . . .
S16 S 1.2065(2) 0.54235(19) 0.14760(11) 0.0689(9) Uani 1 1 d . . . . .
S17 S 1.0765(2) 0.29233(17) 0.19283(11) 0.0644(9) Uani 1 1 d . . . . .
S18 S 1.20007(19) 0.37569(18) 0.19975(11) 0.0657(9) Uani 1 1 d . . . . .
S19 S 1.16569(18) 0.52591(18) 0.26303(10) 0.0620(9) Uani 1 1 d . . . . .
S20 S 1.00304(19) 0.59003(17) 0.29989(10) 0.0591(8) Uani 1 1 d . . . . .
S21 S 0.8715(2) 0.68916(17) 0.14054(10) 0.0609(8) Uani 1 1 d . . . . .
S22 S 0.84136(18) 0.66831(16) 0.23316(9) 0.0541(8) Uani 1 1 d . . . . .
S23 S 0.8767(2) 0.36953(17) 0.23662(10) 0.0581(8) Uani 1 1 d . . . . .
S24 S 0.8444(2) 0.49875(17) 0.28800(9) 0.0591(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu6 2.881(2) . ?
Br1 Cu3 2.909(2) . ?
Br1 Cu4 2.917(2) . ?
Br2 Cu17 2.883(2) . ?
Br2 Cu24 2.899(2) . ?
C1 N1 1.348(14) . ?
C1 S2 1.735(11) . ?
C1 S1 1.742(11) . ?
C2 C3 1.44(2) . ?
C2 N1 1.477(16) . ?
C3 C4 1.54(2) . ?
C4 C5 1.46(3) . ?
C6 N1 1.481(16) . ?
C6 C7 1.54(2) . ?
C7 C8 1.50(2) . ?
C8 C9 1.50(3) . ?
C10 N2 1.362(15) . ?
C10 S3 1.703(13) . ?
C10 S4 1.728(12) . ?
C11 N2 1.503(16) . ?
C11 C12 1.51(2) . ?
C12 C13 1.54(2) . ?
C13 C14 1.42(2) . ?
C15 N2 1.474(16) . ?
C15 C16 1.501(18) . ?
C16 C17 1.53(2) . ?
C17 C18 1.55(3) . ?
C19 N3 1.338(14) . ?
C19 S5 1.724(13) . ?
C19 S6 1.756(12) . ?
C20 N3 1.450(17) . ?
C20 C21 1.514(19) . ?
C21 C22 1.52(2) . ?
C22 C23 1.532(10) . ?
C24 N3 1.42(2) . ?
C24 C25 1.527(10) . ?
C25 C26 1.528(10) . ?
C26 C27 1.543(10) . ?
C28 N4 1.364(14) . ?
C28 S7 1.710(12) . ?
C28 S8 1.726(11) . ?
C29 N4 1.473(18) . ?
C29 C30 1.59(3) . ?
C30 C31 1.38(3) . ?
C31 C32 1.51(4) . ?
C33 N4 1.464(17) . ?
C33 C34 1.50(2) . ?
C34 C35 1.56(2) . ?
C35 C36 1.51(3) . ?
C37 N5 1.354(14) . ?
C37 S10 1.705(12) . ?
C37 S9 1.751(12) . ?
C38 N5 1.468(16) . ?
C38 C39 1.48(2) . ?
C39 C40 1.56(2) . ?
C40 C41 1.57(3) . ?
C42 N5 1.487(14) . ?
C42 C43 1.527(18) . ?
C43 C44 1.483(19) . ?
C44 C45 1.49(2) . ?
C46 N6 1.376(15) . ?
C46 S12 1.707(12) . ?
C46 S11 1.732(12) . ?
C47 N6 1.466(18) . ?
C47 C48 1.55(3) . ?
C48 C49 1.41(3) . ?
C49 C50 1.55(4) . ?
C51 N6 1.463(17) . ?
C51 C52 1.48(2) . ?
C52 C53 1.60(3) . ?
C53 C54 1.52(4) . ?
C55 C56 1.183(17) . ?
C55 Cu4 2.006(13) . ?
C55 Cu10 2.012(13) . ?
C55 Cu5 2.056(13) . ?
C56 C57 1.43(2) . ?
C57 C62 1.31(2) . ?
C57 C58 1.40(2) . ?
C58 C59 1.40(3) . ?
C59 C60 1.36(3) . ?
C60 C61 1.33(3) . ?
C61 C62 1.42(3) . ?
C63 C64 1.216(18) . ?
C63 Cu2 1.943(14) . ?
C63 Cu3 2.076(13) . ?
C63 Cu1 2.102(12) . ?
C64 C65 1.41(2) . ?
C64 Cu1 2.492(15) . ?
C65 C66 1.33(3) . ?
C65 C70 1.37(2) . ?
C66 C67 1.35(3) . ?
C67 C68 1.46(3) . ?
C68 C69 1.41(3) . ?
C69 C70 1.39(3) . ?
C71 C72 1.166(16) . ?
C71 Cu7 1.963(12) . ?
C71 Cu6 2.067(12) . ?
C71 Cu11 2.090(12) . ?
C72 C73 1.446(18) . ?
C73 C74 1.34(2) . ?
C73 C78 1.37(2) . ?
C74 C75 1.38(2) . ?
C75 C76 1.36(3) . ?
C76 C77 1.38(3) . ?
C77 C78 1.39(2) . ?
C79 C80 1.193(16) . ?
C79 Cu12 1.955(13) . ?
C79 Cu9 2.037(13) . ?
C79 Cu8 2.057(13) . ?
C80 C81 1.455(15) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C87 N7 1.374(14) . ?
C87 S14 1.710(12) . ?
C87 S13 1.722(12) . ?
C88 N7 1.506(18) . ?
C88 C89 1.62(3) . ?
C89 C90 1.516(10) . ?
C90 C91 1.47(4) . ?
C92 C93 1.50(2) . ?
C92 N7 1.507(17) . ?
C93 C94 1.56(2) . ?
C94 C95 1.52(3) . ?
C96 N8 1.360(16) . ?
C96 S15 1.712(14) . ?
C96 S16 1.741(14) . ?
C97 C98 1.48(2) . ?
C97 N8 1.490(18) . ?
C98 C99 1.53(3) . ?
C99 C100 1.46(4) . ?
C101 N8 1.485(18) . ?
C101 C102 1.50(2) . ?
C102 C103 1.46(3) . ?
C103 C104 1.61(3) . ?
C105 N9 1.350(15) . ?
C105 S17 1.722(13) . ?
C105 S18 1.738(12) . ?
C106 N9 1.469(17) . ?
C106 C107 1.541(9) . ?
C107 C108 1.541(10) . ?
C108 C109 1.528(10) . ?
C110 N9 1.476(17) . ?
C110 C111 1.533(10) . ?
C111 C112 1.545(10) . ?
C112 C113 1.531(10) . ?
C114 N10 1.353(14) . ?
C114 S19 1.701(12) . ?
C114 S20 1.722(12) . ?
C115 C116 1.50(2) . ?
C115 N10 1.510(16) . ?
C116 C117 1.52(2) . ?
C117 C118 1.532(10) . ?
C119 N10 1.477(17) . ?
C119 C120 1.532(10) . ?
C120 C121 1.550(10) . ?
C121 C122 1.528(10) . ?
C123 N11 1.349(14) . ?
C123 S22 1.700(11) . ?
C123 S21 1.749(12) . ?
C124 C125 1.49(2) . ?
C124 N11 1.497(16) . ?
C125 C126 1.56(3) . ?
C126 C127 1.512(10) . ?
C128 N11 1.455(16) . ?
C128 C129 1.506(19) . ?
C129 C130 1.553(10) . ?
C130 C131 1.514(10) . ?
C132 N12 1.351(14) . ?
C132 S24 1.703(12) . ?
C132 S23 1.755(12) . ?
C133 N12 1.461(16) . ?
C133 C134 1.508(19) . ?
C134 C135 1.49(2) . ?
C135 C136 1.50(2) . ?
C137 C138 1.38(2) . ?
C137 N12 1.530(19) . ?
C138 C139 1.64(3) . ?
C139 C140 1.46(4) . ?
C141 C142 1.215(17) . ?
C141 Cu22 1.951(14) . ?
C141 Cu17 2.039(15) . ?
C141 Cu16 2.091(13) . ?
C142 C143 1.431(19) . ?
C142 Cu16 2.498(13) . ?
C143 C144 1.35(2) . ?
C143 C148 1.38(2) . ?
C144 C145 1.36(3) . ?
C145 C146 1.44(4) . ?
C146 C147 1.36(4) . ?
C147 C148 1.41(3) . ?
C149 C150 1.203(17) . ?
C149 Cu13 1.976(14) . ?
C149 Cu15 2.006(14) . ?
C149 Cu14 2.079(12) . ?
C150 C151 1.448(17) . ?
C150 Cu14 2.463(15) . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C157 C158 1.152(17) . ?
C157 Cu23 1.934(15) . ?
C157 Cu19 2.073(14) . ?
C157 Cu18 2.082(14) . ?
C158 C159 1.48(2) . ?
C159 C164 1.34(3) . ?
C159 C160 1.40(2) . ?
C160 C161 1.43(3) . ?
C161 C162 1.26(4) . ?
C162 C163 1.42(4) . ?
C163 C164 1.50(3) . ?
C165 C166 1.182(17) . ?
C165 Cu20 1.969(13) . ?
C165 Cu24 2.047(15) . ?
C165 Cu21 2.074(14) . ?
C166 C167 1.423(19) . ?
C167 C172 1.36(2) . ?
C167 C168 1.42(2) . ?
C168 C169 1.34(3) . ?
C169 C170 1.35(4) . ?
C170 C171 1.41(4) . ?
C171 C172 1.41(3) . ?
Cu1 S11 2.248(4) . ?
Cu1 S2 2.265(4) . ?
Cu1 Cu2 2.845(2) . ?
Cu1 Cu3 2.870(2) . ?
Cu2 S9 2.237(3) . ?
Cu2 S1 2.303(4) . ?
Cu2 Cu3 2.592(2) . ?
Cu3 S10 2.269(3) . ?
Cu3 S12 2.288(4) . ?
Cu4 S5 2.274(3) . ?
Cu4 S2 2.276(4) . ?
Cu4 Cu10 2.563(2) . ?
Cu4 Cu5 2.782(2) . ?
Cu5 S1 2.242(4) . ?
Cu5 S3 2.286(4) . ?
Cu5 Cu10 2.931(2) . ?
Cu6 S3 2.244(4) . ?
Cu6 S9 2.311(4) . ?
Cu6 Cu11 2.711(2) . ?
Cu6 Cu7 2.813(2) . ?
Cu7 S8 2.269(3) . ?
Cu7 S10 2.284(4) . ?
Cu7 Cu11 2.810(2) . ?
Cu8 S8 2.252(4) . ?
Cu8 S12 2.269(4) . ?
Cu8 Cu12 2.651(2) . ?
Cu8 Cu9 2.789(2) . ?
Cu9 S11 2.248(4) . ?
Cu9 S5 2.277(4) . ?
Cu9 Cu12 2.758(2) . ?
Cu10 S6 2.244(3) . ?
Cu10 S4 2.294(4) . ?
Cu11 S4 2.247(4) . ?
Cu11 S7 2.288(3) . ?
Cu12 S7 2.249(4) . ?
Cu12 S6 2.290(4) . ?
Cu13 S23 2.258(3) . ?
Cu13 S14 2.266(4) . ?
Cu13 Cu15 2.528(2) . ?
Cu13 Cu14 2.823(2) . ?
Cu14 S13 2.257(4) . ?
Cu14 S21 2.293(4) . ?
Cu14 Cu15 2.964(2) . ?
Cu15 S24 2.247(3) . ?
Cu15 S22 2.297(3) . ?
Cu16 S14 2.252(4) . ?
Cu16 S17 2.269(4) . ?
Cu16 Cu17 2.909(2) . ?
Cu16 Cu22 2.941(2) . ?
Cu17 S15 2.275(4) . ?
Cu17 S13 2.286(4) . ?
Cu17 Cu22 2.532(2) . ?
Cu18 S21 2.248(4) . ?
Cu18 S15 2.293(4) . ?
Cu18 Cu19 2.676(2) . ?
Cu18 Cu23 2.851(2) . ?
Cu19 S22 2.241(3) . ?
Cu19 S20 2.266(4) . ?
Cu19 Cu23 2.847(2) . ?
Cu20 S20 2.263(4) . ?
Cu20 S24 2.293(4) . ?
Cu20 Cu24 2.670(2) . ?
Cu20 Cu21 2.830(2) . ?
Cu21 S17 2.238(4) . ?
Cu21 S23 2.285(4) . ?
Cu21 Cu24 2.671(2) . ?
Cu22 S16 2.243(4) . ?
Cu22 S18 2.291(4) . ?
Cu23 S19 2.283(4) . ?
Cu23 S16 2.285(4) . ?
Cu24 S19 2.252(4) . ?
Cu24 S18 2.256(4) . ?
F1 P1 1.550(17) . ?
F2 P1 1.523(15) . ?
F3 P1 1.540(17) . ?
F4 P1 1.512(15) . ?
F5 P1 1.55(2) . ?
F6 P1 1.57(2) . ?
F7 P2 1.61(2) . ?
F8 P2 1.55(2) . ?
F9 P2 1.528(18) . ?
F10 P2 1.570(10) . ?
F11 P2 1.542(17) . ?
F12 P2 1.477(16) . ?

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
Cu6 Br1 Cu3 90.87(6) . . ?
Cu6 Br1 Cu4 116.99(6) . . ?
Cu3 Br1 Cu4 123.41(6) . . ?
Cu17 Br2 Cu24 118.09(6) . . ?
N1 C1 S2 119.3(8) . . ?
N1 C1 S1 117.2(8) . . ?
S2 C1 S1 123.5(7) . . ?
C3 C2 N1 114.1(12) . . ?
C2 C3 C4 112.3(16) . . ?
C5 C4 C3 113(2) . . ?
N1 C6 C7 111.8(13) . . ?
C8 C7 C6 114.0(18) . . ?
C9 C8 C7 112(2) . . ?
N2 C10 S3 117.6(9) . . ?
N2 C10 S4 116.6(9) . . ?
S3 C10 S4 125.8(7) . . ?
N2 C11 C12 111.5(12) . . ?
C11 C12 C13 108.7(15) . . ?
C14 C13 C12 113(2) . . ?
N2 C15 C16 110.8(11) . . ?
C15 C16 C17 114.3(14) . . ?
C16 C17 C18 115.4(19) . . ?
N3 C19 S5 119.5(10) . . ?
N3 C19 S6 118.2(10) . . ?
S5 C19 S6 122.2(6) . . ?
N3 C20 C21 113.4(12) . . ?
C20 C21 C22 110.3(15) . . ?
C21 C22 C23 103.3(18) . . ?
N3 C24 C25 113.9(19) . . ?
C24 C25 C26 100.3(8) . . ?
C25 C26 C27 113.2(14) . . ?
N4 C28 S7 117.8(9) . . ?
N4 C28 S8 116.8(9) . . ?
S7 C28 S8 125.1(7) . . ?
N4 C29 C30 108.9(13) . . ?
C31 C30 C29 116(2) . . ?
C30 C31 C32 113(3) . . ?
N4 C33 C34 111.7(12) . . ?
C33 C34 C35 113.2(16) . . ?
C36 C35 C34 113(2) . . ?
N5 C37 S10 120.1(9) . . ?
N5 C37 S9 115.9(8) . . ?
S10 C37 S9 124.1(7) . . ?
N5 C38 C39 112.7(13) . . ?
C38 C39 C40 111.4(16) . . ?
C39 C40 C41 108(2) . . ?
N5 C42 C43 112.6(10) . . ?
C44 C43 C42 112.3(12) . . ?
C43 C44 C45 117.2(16) . . ?
N6 C46 S12 117.1(9) . . ?
N6 C46 S11 116.2(9) . . ?
S12 C46 S11 126.7(7) . . ?
N6 C47 C48 110.2(17) . . ?
C49 C48 C47 115(2) . . ?
C48 C49 C50 111(3) . . ?
N6 C51 C52 114.0(16) . . ?
C51 C52 C53 109(2) . . ?
C54 C53 C52 108(3) . . ?
C56 C55 Cu4 143.3(12) . . ?
C56 C55 Cu10 135.1(12) . . ?
Cu4 C55 Cu10 79.3(5) . . ?
C56 C55 Cu5 101.7(11) . . ?
Cu4 C55 Cu5 86.5(5) . . ?
Cu10 C55 Cu5 92.2(5) . . ?
C55 C56 C57 178.9(16) . . ?
C62 C57 C58 119.1(18) . . ?
C62 C57 C56 121.7(18) . . ?
C58 C57 C56 119.1(17) . . ?
C59 C58 C57 119(2) . . ?
C60 C59 C58 118(3) . . ?
C61 C60 C59 124(3) . . ?
C60 C61 C62 116(3) . . ?
C57 C62 C61 123(2) . . ?
C64 C63 Cu2 157.9(14) . . ?
C64 C63 Cu3 121.7(13) . . ?
Cu2 C63 Cu3 80.3(5) . . ?
C64 C63 Cu1 93.5(10) . . ?
Cu2 C63 Cu1 89.3(5) . . ?
Cu3 C63 Cu1 86.8(5) . . ?
C63 C64 C65 172.7(17) . . ?
C63 C64 Cu1 57.3(8) . . ?
C65 C64 Cu1 129.5(11) . . ?
C66 C65 C70 117(2) . . ?
C66 C65 C64 124.3(19) . . ?
C70 C65 C64 118.6(18) . . ?
C65 C66 C67 130(3) . . ?
C66 C67 C68 109(3) . . ?
C69 C68 C67 126(3) . . ?
C70 C69 C68 113(2) . . ?
C65 C70 C69 124(2) . . ?
C72 C71 Cu7 154.6(12) . . ?
C72 C71 Cu6 112.8(11) . . ?
Cu7 C71 Cu6 88.5(5) . . ?
C72 C71 Cu11 108.2(10) . . ?
Cu7 C71 Cu11 87.8(5) . . ?
Cu6 C71 Cu11 81.4(4) . . ?
C71 C72 C73 175.8(15) . . ?
C74 C73 C78 117.2(15) . . ?
C74 C73 C72 121.4(14) . . ?
C78 C73 C72 121.4(15) . . ?
C73 C74 C75 124.5(18) . . ?
C76 C75 C74 115(2) . . ?
C75 C76 C77 124(2) . . ?
C76 C77 C78 116(2) . . ?
C73 C78 C77 122.7(19) . . ?
C80 C79 Cu12 150.8(12) . . ?
C80 C79 Cu9 116.4(11) . . ?
Cu12 C79 Cu9 87.4(5) . . ?
C80 C79 Cu8 114.1(11) . . ?
Cu12 C79 Cu8 82.7(5) . . ?
Cu9 C79 Cu8 85.9(5) . . ?
C79 C80 C81 175.6(15) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 121.8(9) . . ?
C86 C81 C80 118.2(9) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
N7 C87 S14 117.1(9) . . ?
N7 C87 S13 116.6(9) . . ?
S14 C87 S13 126.2(7) . . ?
N7 C88 C89 105.9(15) . . ?
C90 C89 C88 119(3) . . ?
C91 C90 C89 103(3) . . ?
C93 C92 N7 111.7(13) . . ?
C92 C93 C94 109.2(16) . . ?
C95 C94 C93 107(2) . . ?
N8 C96 S15 119.8(11) . . ?
N8 C96 S16 115.8(10) . . ?
S15 C96 S16 124.3(8) . . ?
C98 C97 N8 112.9(15) . . ?
C97 C98 C99 110(2) . . ?
C100 C99 C98 109(3) . . ?
N8 C101 C102 116.5(14) . . ?
C103 C102 C101 113(2) . . ?
C102 C103 C104 109(2) . . ?
N9 C105 S17 118.6(9) . . ?
N9 C105 S18 116.6(10) . . ?
S17 C105 S18 124.8(7) . . ?
N9 C106 C107 111.7(11) . . ?
C106 C107 C108 106.1(14) . . ?
C109 C108 C107 114(2) . . ?
N9 C110 C111 112.0(13) . . ?
C110 C111 C112 107.6(17) . . ?
C113 C112 C111 105(2) . . ?
N10 C114 S19 117.3(9) . . ?
N10 C114 S20 116.3(9) . . ?
S19 C114 S20 126.4(7) . . ?
C116 C115 N10 112.6(13) . . ?
C115 C116 C117 109.6(17) . . ?
C116 C117 C118 112(2) . . ?
N10 C119 C120 111.8(13) . . ?
C119 C120 C121 103.4(16) . . ?
C122 C121 C120 102(2) . . ?
N11 C123 S22 118.3(9) . . ?
N11 C123 S21 116.8(9) . . ?
S22 C123 S21 124.8(7) . . ?
C125 C124 N11 114.4(13) . . ?
C124 C125 C126 111(2) . . ?
C127 C126 C125 101(2) . . ?
N11 C128 C129 116.1(11) . . ?
C128 C129 C130 106.2(14) . . ?
C131 C130 C129 108(2) . . ?
N12 C132 S24 119.3(9) . . ?
N12 C132 S23 115.9(9) . . ?
S24 C132 S23 124.9(7) . . ?
N12 C133 C134 114.1(12) . . ?
C135 C134 C133 113.6(13) . . ?
C134 C135 C136 113.7(15) . . ?
C138 C137 N12 109.4(18) . . ?
C137 C138 C139 102(2) . . ?
C140 C139 C138 101(3) . . ?
C142 C141 Cu22 148.4(13) . . ?
C142 C141 Cu17 131.8(12) . . ?
Cu22 C141 Cu17 78.8(5) . . ?
C142 C141 Cu16 94.4(10) . . ?
Cu22 C141 Cu16 93.3(5) . . ?
Cu17 C141 Cu16 89.5(5) . . ?
C141 C142 C143 172.2(16) . . ?
C141 C142 Cu16 56.6(8) . . ?
C143 C142 Cu16 130.9(11) . . ?
C144 C143 C148 119.0(18) . . ?
C144 C143 C142 120.7(17) . . ?
C148 C143 C142 119.7(17) . . ?
C143 C144 C145 124(2) . . ?
C144 C145 C146 115(3) . . ?
C147 C146 C145 122(3) . . ?
C146 C147 C148 119(3) . . ?
C143 C148 C147 120(3) . . ?
C150 C149 Cu13 145.2(12) . . ?
C150 C149 Cu15 135.6(12) . . ?
Cu13 C149 Cu15 78.8(5) . . ?
C150 C149 Cu14 93.4(11) . . ?
Cu13 C149 Cu14 88.2(5) . . ?
Cu15 C149 Cu14 93.0(5) . . ?
C149 C150 C151 177.9(18) . . ?
C149 C150 Cu14 57.4(9) . . ?
C151 C150 Cu14 124.7(12) . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C150 118.1(14) . . ?
C156 C151 C150 121.7(14) . . ?
C153 C152 C151 120.0 . . ?
C152 C153 C154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C154 C155 C156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C158 C157 Cu23 158.1(14) . . ?
C158 C157 Cu19 102.3(12) . . ?
Cu23 C157 Cu19 90.5(6) . . ?
C158 C157 Cu18 109.1(13) . . ?
Cu23 C157 Cu18 90.3(6) . . ?
Cu19 C157 Cu18 80.2(5) . . ?
C157 C158 C159 178.8(18) . . ?
C164 C159 C160 125.6(19) . . ?
C164 C159 C158 116.2(18) . . ?
C160 C159 C158 118.2(17) . . ?
C159 C160 C161 117(2) . . ?
C162 C161 C160 121(3) . . ?
C161 C162 C163 125(3) . . ?
C162 C163 C164 117(3) . . ?
C159 C164 C163 115(2) . . ?
C166 C165 Cu20 148.3(13) . . ?
C166 C165 Cu24 120.3(12) . . ?
Cu20 C165 Cu24 83.3(5) . . ?
C166 C165 Cu21 114.2(11) . . ?
Cu20 C165 Cu21 88.8(6) . . ?
Cu24 C165 Cu21 80.8(5) . . ?
C165 C166 C167 177.1(17) . . ?
C172 C167 C166 122.4(16) . . ?
C172 C167 C168 119.3(17) . . ?
C166 C167 C168 118.3(16) . . ?
C169 C168 C167 121(2) . . ?
C168 C169 C170 120(3) . . ?
C169 C170 C171 123(3) . . ?
C170 C171 C172 116(3) . . ?
C167 C172 C171 121(2) . . ?
C63 Cu1 S11 122.4(4) . . ?
C63 Cu1 S2 120.2(4) . . ?
S11 Cu1 S2 114.51(13) . . ?
C63 Cu1 C64 29.1(4) . . ?
S11 Cu1 C64 104.6(4) . . ?
S2 Cu1 C64 121.6(4) . . ?
C63 Cu1 Cu2 43.1(4) . . ?
S11 Cu1 Cu2 148.90(12) . . ?
S2 Cu1 Cu2 92.37(10) . . ?
C64 Cu1 Cu2 70.8(4) . . ?
C63 Cu1 Cu3 46.2(4) . . ?
S11 Cu1 Cu3 95.64(11) . . ?
S2 Cu1 Cu3 143.37(11) . . ?
C64 Cu1 Cu3 65.2(4) . . ?
Cu2 Cu1 Cu3 53.95(6) . . ?
C63 Cu2 S9 130.2(4) . . ?
C63 Cu2 S1 121.8(4) . . ?
S9 Cu2 S1 103.65(13) . . ?
C63 Cu2 Cu3 52.1(4) . . ?
S9 Cu2 Cu3 95.08(10) . . ?
S1 Cu2 Cu3 153.28(11) . . ?
C63 Cu2 Cu1 47.6(4) . . ?
S9 Cu2 Cu1 154.65(11) . . ?
S1 Cu2 Cu1 93.08(10) . . ?
Cu3 Cu2 Cu1 63.52(6) . . ?
C63 Cu3 S10 125.6(4) . . ?
C63 Cu3 S12 117.0(4) . . ?
S10 Cu3 S12 110.12(14) . . ?
C63 Cu3 Cu2 47.6(4) . . ?
S10 Cu3 Cu2 96.48(10) . . ?
S12 Cu3 Cu2 151.63(12) . . ?
C63 Cu3 Cu1 47.0(3) . . ?
S10 Cu3 Cu1 157.32(11) . . ?
S12 Cu3 Cu1 89.55(10) . . ?
Cu2 Cu3 Cu1 62.53(6) . . ?
C63 Cu3 Br1 97.8(4) . . ?
S10 Cu3 Br1 101.06(10) . . ?
S12 Cu3 Br1 98.28(10) . . ?
Cu2 Cu3 Br1 66.07(6) . . ?
Cu1 Cu3 Br1 63.77(6) . . ?
C55 Cu4 S5 126.0(4) . . ?
C55 Cu4 S2 120.6(4) . . ?
S5 Cu4 S2 106.47(14) . . ?
C55 Cu4 Cu10 50.5(4) . . ?
S5 Cu4 Cu10 93.82(11) . . ?
S2 Cu4 Cu10 156.05(11) . . ?
C55 Cu4 Cu5 47.5(4) . . ?
S5 Cu4 Cu5 158.48(12) . . ?
S2 Cu4 Cu5 91.39(10) . . ?
Cu10 Cu4 Cu5 66.36(6) . . ?
C55 Cu4 Br1 98.4(4) . . ?
S5 Cu4 Br1 99.75(10) . . ?
S2 Cu4 Br1 98.04(10) . . ?
Cu10 Cu4 Br1 65.39(6) . . ?
Cu5 Cu4 Br1 65.18(6) . . ?
C55 Cu5 S1 125.7(4) . . ?
C55 Cu5 S3 117.1(4) . . ?
S1 Cu5 S3 114.32(13) . . ?
C55 Cu5 Cu4 46.0(4) . . ?
S1 Cu5 Cu4 95.66(10) . . ?
S3 Cu5 Cu4 145.26(11) . . ?
C55 Cu5 Cu10 43.3(4) . . ?
S1 Cu5 Cu10 146.61(11) . . ?
S3 Cu5 Cu10 93.09(10) . . ?
Cu4 Cu5 Cu10 53.24(5) . . ?
C71 Cu6 S3 124.5(4) . . ?
C71 Cu6 S9 118.3(4) . . ?
S3 Cu6 S9 108.89(13) . . ?
C71 Cu6 Cu11 49.7(3) . . ?
S3 Cu6 Cu11 96.24(11) . . ?
S9 Cu6 Cu11 152.28(11) . . ?
C71 Cu6 Cu7 44.2(3) . . ?
S3 Cu6 Cu7 157.10(11) . . ?
S9 Cu6 Cu7 92.72(10) . . ?
Cu11 Cu6 Cu7 61.12(6) . . ?
C71 Cu6 Br1 96.0(3) . . ?
S3 Cu6 Br1 105.02(10) . . ?
S9 Cu6 Br1 97.93(10) . . ?
Cu11 Cu6 Br1 63.40(6) . . ?
Cu7 Cu6 Br1 63.29(5) . . ?
C71 Cu7 S8 122.8(4) . . ?
C71 Cu7 S10 119.9(4) . . ?
S8 Cu7 S10 111.83(13) . . ?
C71 Cu7 Cu11 48.0(4) . . ?
S8 Cu7 Cu11 94.51(10) . . ?
S10 Cu7 Cu11 149.61(11) . . ?
C71 Cu7 Cu6 47.2(4) . . ?
S8 Cu7 Cu6 150.41(11) . . ?
S10 Cu7 Cu6 93.26(10) . . ?
Cu11 Cu7 Cu6 57.64(6) . . ?
C79 Cu8 S8 123.3(4) . . ?
C79 Cu8 S12 119.9(4) . . ?
S8 Cu8 S12 110.88(14) . . ?
C79 Cu8 Cu12 47.0(4) . . ?
S8 Cu8 Cu12 94.53(10) . . ?
S12 Cu8 Cu12 151.69(12) . . ?
C79 Cu8 Cu9 46.8(4) . . ?
S8 Cu8 Cu9 153.89(11) . . ?
S12 Cu8 Cu9 91.79(11) . . ?
Cu12 Cu8 Cu9 60.87(6) . . ?
C79 Cu9 S11 120.7(4) . . ?
C79 Cu9 S5 120.7(4) . . ?
S11 Cu9 S5 111.91(14) . . ?
C79 Cu9 Cu12 45.1(4) . . ?
S11 Cu9 Cu12 152.17(12) . . ?
S5 Cu9 Cu12 94.09(11) . . ?
C79 Cu9 Cu8 47.4(4) . . ?
S11 Cu9 Cu8 95.39(11) . . ?
S5 Cu9 Cu8 149.41(12) . . ?
Cu12 Cu9 Cu8 57.09(6) . . ?
C55 Cu10 S6 131.1(4) . . ?
C55 Cu10 S4 114.1(4) . . ?
S6 Cu10 S4 108.83(14) . . ?
C55 Cu10 Cu4 50.3(4) . . ?
S6 Cu10 Cu4 98.47(11) . . ?
S4 Cu10 Cu4 149.50(11) . . ?
C55 Cu10 Cu5 44.5(4) . . ?
S6 Cu10 Cu5 156.37(12) . . ?
S4 Cu10 Cu5 89.97(10) . . ?
Cu4 Cu10 Cu5 60.40(6) . . ?
C71 Cu11 S4 123.5(4) . . ?
C71 Cu11 S7 117.6(4) . . ?
S4 Cu11 S7 113.12(14) . . ?
C71 Cu11 Cu6 48.9(3) . . ?
S4 Cu11 Cu6 92.46(10) . . ?
S7 Cu11 Cu6 151.46(11) . . ?
C71 Cu11 Cu7 44.3(3) . . ?
S4 Cu11 Cu7 152.93(11) . . ?
S7 Cu11 Cu7 91.51(10) . . ?
Cu6 Cu11 Cu7 61.24(6) . . ?
C79 Cu12 S7 127.8(4) . . ?
C79 Cu12 S6 121.6(4) . . ?
S7 Cu12 S6 105.56(14) . . ?
C79 Cu12 Cu8 50.3(4) . . ?
S7 Cu12 Cu8 95.59(11) . . ?
S6 Cu12 Cu8 152.81(12) . . ?
C79 Cu12 Cu9 47.5(4) . . ?
S7 Cu12 Cu9 154.72(12) . . ?
S6 Cu12 Cu9 93.17(11) . . ?
Cu8 Cu12 Cu9 62.04(6) . . ?
C149 Cu13 S23 131.4(4) . . ?
C149 Cu13 S14 119.1(4) . . ?
S23 Cu13 S14 104.12(13) . . ?
C149 Cu13 Cu15 51.1(4) . . ?
S23 Cu13 Cu15 95.23(10) . . ?
S14 Cu13 Cu15 156.52(11) . . ?
C149 Cu13 Cu14 47.4(4) . . ?
S23 Cu13 Cu14 157.63(11) . . ?
S14 Cu13 Cu14 90.82(10) . . ?
Cu15 Cu13 Cu14 67.00(6) . . ?
C149 Cu14 S13 122.5(4) . . ?
C149 Cu14 S21 115.7(4) . . ?
S13 Cu14 S21 117.99(14) . . ?
C149 Cu14 C150 29.2(5) . . ?
S13 Cu14 C150 115.7(3) . . ?
S21 Cu14 C150 104.1(3) . . ?
C149 Cu14 Cu13 44.4(4) . . ?
S13 Cu14 Cu13 95.16(11) . . ?
S21 Cu14 Cu13 144.07(11) . . ?
C150 Cu14 Cu13 69.9(4) . . ?
C149 Cu14 Cu15 42.5(4) . . ?
S13 Cu14 Cu15 145.61(12) . . ?
S21 Cu14 Cu15 92.87(10) . . ?
C150 Cu14 Cu15 66.0(4) . . ?
Cu13 Cu14 Cu15 51.74(5) . . ?
C149 Cu15 S24 133.3(4) . . ?
C149 Cu15 S22 115.3(4) . . ?
S24 Cu15 S22 107.38(13) . . ?
C149 Cu15 Cu13 50.1(4) . . ?
S24 Cu15 Cu13 98.46(11) . . ?
S22 Cu15 Cu13 149.39(11) . . ?
C149 Cu15 Cu14 44.5(4) . . ?
S24 Cu15 Cu14 155.74(11) . . ?
S22 Cu15 Cu14 89.42(10) . . ?
Cu13 Cu15 Cu14 61.26(6) . . ?
C141 Cu16 S14 122.6(4) . . ?
C141 Cu16 S17 118.7(4) . . ?
S14 Cu16 S17 116.69(14) . . ?
C141 Cu16 C142 29.0(4) . . ?
S14 Cu16 C142 111.4(3) . . ?
S17 Cu16 C142 114.0(3) . . ?
C141 Cu16 Cu17 44.5(4) . . ?
S14 Cu16 Cu17 93.56(11) . . ?
S17 Cu16 Cu17 144.31(12) . . ?
C142 Cu16 Cu17 66.6(3) . . ?
C141 Cu16 Cu22 41.5(4) . . ?
S14 Cu16 Cu22 143.38(12) . . ?
S17 Cu16 Cu22 94.54(11) . . ?
C142 Cu16 Cu22 67.7(3) . . ?
Cu17 Cu16 Cu22 51.29(6) . . ?
C141 Cu17 S15 128.2(4) . . ?
C141 Cu17 S13 115.2(4) . . ?
S15 Cu17 S13 109.31(14) . . ?
C141 Cu17 Cu22 49.1(4) . . ?
S15 Cu17 Cu22 94.78(12) . . ?
S13 Cu17 Cu22 154.68(12) . . ?
C141 Cu17 Br2 97.6(4) . . ?
S15 Cu17 Br2 99.25(10) . . ?
S13 Cu17 Br2 100.15(10) . . ?
Cu22 Cu17 Br2 67.40(6) . . ?
C141 Cu17 Cu16 46.0(4) . . ?
S15 Cu17 Cu16 157.26(12) . . ?
S13 Cu17 Cu16 89.82(10) . . ?
Cu22 Cu17 Cu16 65.01(6) . . ?
Br2 Cu17 Cu16 64.30(6) . . ?
C157 Cu18 S21 129.3(4) . . ?
C157 Cu18 S15 116.6(4) . . ?
S21 Cu18 S15 109.64(14) . . ?
C157 Cu18 Cu19 49.7(4) . . ?
S21 Cu18 Cu19 96.10(10) . . ?
S15 Cu18 Cu19 149.78(13) . . ?
C157 Cu18 Cu23 42.7(4) . . ?
S21 Cu18 Cu23 156.66(12) . . ?
S15 Cu18 Cu23 89.86(11) . . ?
Cu19 Cu18 Cu23 61.93(6) . . ?
C157 Cu19 S22 128.7(4) . . ?
C157 Cu19 S20 114.8(4) . . ?
S22 Cu19 S20 110.54(13) . . ?
C157 Cu19 Cu18 50.1(4) . . ?
S22 Cu19 Cu18 93.62(10) . . ?
S20 Cu19 Cu18 153.86(12) . . ?
C157 Cu19 Cu23 42.8(4) . . ?
S22 Cu19 Cu23 153.87(11) . . ?
S20 Cu19 Cu23 92.30(10) . . ?
Cu18 Cu19 Cu23 62.05(6) . . ?
C165 Cu20 S20 124.5(4) . . ?
C165 Cu20 S24 119.2(4) . . ?
S20 Cu20 S24 110.45(13) . . ?
C165 Cu20 Cu24 49.6(4) . . ?
S20 Cu20 Cu24 95.55(11) . . ?
S24 Cu20 Cu24 149.46(11) . . ?
C165 Cu20 Cu21 47.1(4) . . ?
S20 Cu20 Cu21 151.89(12) . . ?
S24 Cu20 Cu21 93.10(10) . . ?
Cu24 Cu20 Cu21 58.01(6) . . ?
C165 Cu21 S17 123.7(4) . . ?
C165 Cu21 S23 118.0(4) . . ?
S17 Cu21 S23 111.11(14) . . ?
C165 Cu21 Cu24 49.2(4) . . ?
S17 Cu21 Cu24 96.69(11) . . ?
S23 Cu21 Cu24 148.93(12) . . ?
C165 Cu21 Cu20 44.1(4) . . ?
S17 Cu21 Cu20 154.38(12) . . ?
S23 Cu21 Cu20 92.77(10) . . ?
Cu24 Cu21 Cu20 57.99(6) . . ?
C141 Cu22 S16 132.7(4) . . ?
C141 Cu22 S18 117.3(4) . . ?
S16 Cu22 S18 105.40(15) . . ?
C141 Cu22 Cu17 52.2(4) . . ?
S16 Cu22 Cu17 98.51(12) . . ?
S18 Cu22 Cu17 149.21(12) . . ?
C141 Cu22 Cu16 45.2(4) . . ?
S16 Cu22 Cu16 159.32(13) . . ?
S18 Cu22 Cu16 88.60(11) . . ?
Cu17 Cu22 Cu16 63.70(6) . . ?
C157 Cu23 S19 119.7(4) . . ?
C157 Cu23 S16 123.2(4) . . ?
S19 Cu23 S16 112.70(14) . . ?
C157 Cu23 Cu19 46.7(4) . . ?
S19 Cu23 Cu19 92.81(10) . . ?
S16 Cu23 Cu19 149.30(12) . . ?
C157 Cu23 Cu18 46.9(4) . . ?
S19 Cu23 Cu18 147.55(12) . . ?
S16 Cu23 Cu18 95.24(11) . . ?
Cu19 Cu23 Cu18 56.02(6) . . ?
C165 Cu24 S19 118.8(4) . . ?
C165 Cu24 S18 124.5(4) . . ?
S19 Cu24 S18 107.55(14) . . ?
C165 Cu24 Cu20 47.1(4) . . ?
S19 Cu24 Cu20 94.07(10) . . ?
S18 Cu24 Cu20 156.00(12) . . ?
C165 Cu24 Cu21 50.0(4) . . ?
S19 Cu24 Cu21 157.59(12) . . ?
S18 Cu24 Cu21 93.34(11) . . ?
Cu20 Cu24 Cu21 64.01(6) . . ?
C165 Cu24 Br2 98.8(4) . . ?
S19 Cu24 Br2 103.63(11) . . ?
S18 Cu24 Br2 98.39(11) . . ?
Cu20 Cu24 Br2 65.63(6) . . ?
Cu21 Cu24 Br2 64.30(6) . . ?
C1 N1 C2 122.9(10) . . ?
C1 N1 C6 121.4(10) . . ?
C2 N1 C6 115.5(10) . . ?
C10 N2 C15 123.3(11) . . ?
C10 N2 C11 122.4(11) . . ?
C15 N2 C11 114.3(11) . . ?
C19 N3 C24 121.0(13) . . ?
C19 N3 C20 119.4(12) . . ?
C24 N3 C20 119.2(12) . . ?
C28 N4 C33 122.5(12) . . ?
C28 N4 C29 122.7(12) . . ?
C33 N4 C29 114.8(12) . . ?
C37 N5 C38 121.2(10) . . ?
C37 N5 C42 123.0(10) . . ?
C38 N5 C42 115.8(10) . . ?
C46 N6 C51 122.6(12) . . ?
C46 N6 C47 122.6(11) . . ?
C51 N6 C47 114.8(11) . . ?
C87 N7 C88 123.8(11) . . ?
C87 N7 C92 122.0(11) . . ?
C88 N7 C92 114.1(11) . . ?
C96 N8 C101 123.4(13) . . ?
C96 N8 C97 120.0(12) . . ?
C101 N8 C97 116.4(12) . . ?
C105 N9 C106 123.6(11) . . ?
C105 N9 C110 123.2(12) . . ?
C106 N9 C110 113.2(11) . . ?
C114 N10 C119 122.7(11) . . ?
C114 N10 C115 123.7(11) . . ?
C119 N10 C115 113.5(10) . . ?
C123 N11 C128 122.1(11) . . ?
C123 N11 C124 123.7(11) . . ?
C128 N11 C124 114.3(10) . . ?
C132 N12 C133 123.6(11) . . ?
C132 N12 C137 120.4(11) . . ?
C133 N12 C137 115.8(11) . . ?
F4 P1 F2 179.2(18) . . ?
F4 P1 F3 90.4(11) . . ?
F2 P1 F3 89.2(10) . . ?
F4 P1 F1 89.2(11) . . ?
F2 P1 F1 91.2(10) . . ?
F3 P1 F1 179.5(11) . . ?
F4 P1 F5 89.8(12) . . ?
F2 P1 F5 89.5(12) . . ?
F3 P1 F5 93.4(14) . . ?
F1 P1 F5 86.3(11) . . ?
F4 P1 F6 93.8(13) . . ?
F2 P1 F6 86.9(12) . . ?
F3 P1 F6 91.8(11) . . ?
F1 P1 F6 88.5(12) . . ?
F5 P1 F6 173.6(13) . . ?
F12 P2 F9 86.8(10) . . ?
F12 P2 F11 177.0(15) . . ?
F9 P2 F11 90.3(11) . . ?
F12 P2 F8 93.4(14) . . ?
F9 P2 F8 96.7(13) . . ?
F11 P2 F8 86.3(13) . . ?
F12 P2 F10 92.8(17) . . ?
F9 P2 F10 94.0(10) . . ?
F11 P2 F10 88.0(15) . . ?
F8 P2 F10 167.9(16) . . ?
F12 P2 F7 89.7(14) . . ?
F9 P2 F7 171.1(14) . . ?
F11 P2 F7 93.3(11) . . ?
F8 P2 F7 91.7(10) . . ?
F10 P2 F7 77.9(16) . . ?
C1 S1 Cu5 106.3(4) . . ?
C1 S1 Cu2 103.0(4) . . ?
Cu5 S1 Cu2 93.32(13) . . ?
C1 S2 Cu1 104.2(4) . . ?
C1 S2 Cu4 110.1(4) . . ?
Cu1 S2 Cu4 91.83(13) . . ?
C10 S3 Cu6 109.6(4) . . ?
C10 S3 Cu5 98.1(4) . . ?
Cu6 S3 Cu5 85.59(13) . . ?
C10 S4 Cu11 111.9(5) . . ?
C10 S4 Cu10 101.1(4) . . ?
Cu11 S4 Cu10 87.02(12) . . ?
C19 S5 Cu4 111.6(4) . . ?
C19 S5 Cu9 98.4(4) . . ?
Cu4 S5 Cu9 89.36(12) . . ?
C19 S6 Cu10 108.0(4) . . ?
C19 S6 Cu12 98.2(4) . . ?
Cu10 S6 Cu12 92.03(13) . . ?
C28 S7 Cu12 108.7(4) . . ?
C28 S7 Cu11 101.2(4) . . ?
Cu12 S7 Cu11 89.06(13) . . ?
C28 S8 Cu8 109.8(4) . . ?
C28 S8 Cu7 98.5(3) . . ?
Cu8 S8 Cu7 87.82(13) . . ?
C37 S9 Cu2 112.1(4) . . ?
C37 S9 Cu6 91.9(4) . . ?
Cu2 S9 Cu6 92.15(12) . . ?
C37 S10 Cu3 110.9(4) . . ?
C37 S10 Cu7 92.6(4) . . ?
Cu3 S10 Cu7 87.44(12) . . ?
C46 S11 Cu9 104.7(4) . . ?
C46 S11 Cu1 103.6(4) . . ?
Cu9 S11 Cu1 87.64(13) . . ?
C46 S12 Cu8 106.4(4) . . ?
C46 S12 Cu3 108.4(4) . . ?
Cu8 S12 Cu3 89.29(13) . . ?
C87 S13 Cu14 105.1(4) . . ?
C87 S13 Cu17 107.6(4) . . ?
Cu14 S13 Cu17 86.96(13) . . ?
C87 S14 Cu16 102.7(4) . . ?
C87 S14 Cu13 109.4(4) . . ?
Cu16 S14 Cu13 92.77(13) . . ?
C96 S15 Cu17 110.7(5) . . ?
C96 S15 Cu18 98.8(4) . . ?
Cu17 S15 Cu18 90.20(13) . . ?
C96 S16 Cu22 108.4(5) . . ?
C96 S16 Cu23 94.2(4) . . ?
Cu22 S16 Cu23 90.07(14) . . ?
C105 S17 Cu21 109.3(4) . . ?
C105 S17 Cu16 98.2(4) . . ?
Cu21 S17 Cu16 85.97(13) . . ?
C105 S18 Cu24 110.6(4) . . ?
C105 S18 Cu22 101.5(4) . . ?
Cu24 S18 Cu22 92.46(13) . . ?
C114 S19 Cu24 108.6(4) . . ?
C114 S19 Cu23 102.1(4) . . ?
Cu24 S19 Cu23 86.77(12) . . ?
C114 S20 Cu20 105.5(4) . . ?
C114 S20 Cu19 104.5(4) . . ?
Cu20 S20 Cu19 87.31(12) . . ?
C123 S21 Cu18 109.5(4) . . ?
C123 S21 Cu14 97.2(4) . . ?
Cu18 S21 Cu14 87.43(13) . . ?
C123 S22 Cu19 112.4(4) . . ?
C123 S22 Cu15 99.3(4) . . ?
Cu19 S22 Cu15 91.51(12) . . ?
C132 S23 Cu13 109.5(4) . . ?
C132 S23 Cu21 96.6(4) . . ?
Cu13 S23 Cu21 91.13(13) . . ?
C132 S24 Cu15 108.1(4) . . ?
C132 S24 Cu20 96.6(4) . . ?
Cu15 S24 Cu20 90.39(13) . . ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_5a
_audit_block_doi                 10.5517/ccdc.csd.cc1yy322
_database_code_depnum_ccdc_archive 'CCDC 1815424'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H234 Cl5 Cu24 F6 N12 O12 P S24'
_chemical_formula_weight         4797.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   31.396(3)
_cell_length_b                   19.8294(17)
_cell_length_c                   33.181(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8261(17)
_cell_angle_gamma                90
_cell_volume                     20465(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             9760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.804
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57017
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17945
_reflns_number_gt                10040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# SQUEEZE RESULTS (Version = 150618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.433  0.250       161        44 ' '
   2  0.000  0.567  0.750       162        45 ' '
   3  0.243  0.954  0.010         9         1 ' '
   4  0.243  0.046  0.510         9         1 ' '
   5  0.256  0.454  0.490         9         1 ' '
   6  0.256  0.546  0.990         9         1 ' '
   7  0.500  0.933  0.250       161        44 ' '
   8  0.500  0.067  0.750       162        45 ' '
   9  0.743  0.454  0.010         9         1 ' '
  10  0.743  0.546  0.510         9         1 ' '
  11  0.756  0.954  0.490         9         1 ' '
  12  0.756  0.046  0.990         9         1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    6    0    0     3.931
   -1    1    1     1.325
    1    1    1     1.406
   -2    0    2     1.676
   10    6    4     9.603
  -13    1    9     9.617
_platon_squeeze_void_probe_radius          1.20
_platon_squeeze_details

TITL 1 in C2/c
CELL   31.3960 19.8294 33.1820 90.00 97.83 90.00
SPGR C2/c
# Solvent Accessible Volume =       715
# Electrons Found in S.A.V. =       184
# Note: Atoms in Void are Labelled as Cxxx and Qxxx 
# for all Others
Q101 0.235 0.054 0.437 !       1.81 eA-3
C102 0.478 0.029 0.749 !       1.58 eA-3
Q103 0.567 0.015 0.251 !       1.29 eA-3
C104 0.748 0.083 0.990 !       1.23 eA-3
Q105 0.879 0.317 0.455 !       1.21 eA-3
Q106 0.061 0.479 0.260 !       1.21 eA-3
Q107 0.079 0.104 0.004 !       1.20 eA-3
Q108 0.407 0.052 0.091 !       1.19 eA-3
Q109 0.044 0.381 0.504 !       1.10 eA-3
Q110 0.095 0.471 0.879 !       1.09 eA-3
Q111 0.616 0.065 0.223 !       1.09 eA-3
C112 1.000 0.453 0.250 !       1.09 eA-3
Q113 0.145 0.499 0.274 !       1.07 eA-3
Q114 0.991 0.452 0.040 !       1.07 eA-3
C115 0.039 0.443 0.265 !       1.04 eA-3
Q116 0.664 0.011 0.625 !       1.04 eA-3
Q117 0.606 0.459 0.274 !       1.03 eA-3
Q118 0.056 0.487 0.403 !       1.02 eA-3
Q119 0.869 0.483 0.266 !       1.02 eA-3
Q120 0.461 0.376 0.039 !       1.02 eA-3
Q121 0.018 0.432 0.144 !       1.02 eA-3
Q122 0.548 0.409 0.494 !       1.01 eA-3
C123 0.961 0.487 0.219 !       0.98 eA-3
Q124 0.600 0.025 0.260 !       0.97 eA-3
Q125 0.174 0.143 0.923 !       0.96 eA-3
Q126 0.915 0.486 0.088 !       0.95 eA-3
Q127 0.873 0.175 0.720 !       0.95 eA-3
Q128 0.597 0.051 0.246 !       0.95 eA-3
Q129 0.011 0.466 0.294 !       0.93 eA-3
Q130 0.469 0.298 0.446 !       0.93 eA-3
Q131 0.171 0.020 0.968 !       0.92 eA-3
Q132 0.624 0.504 0.260 !       0.92 eA-3
Q133 0.502 0.151 0.049 !       0.92 eA-3
Q134 0.631 0.039 0.396 !       0.91 eA-3
Q135 0.110 0.438 0.243 !       0.88 eA-3
Q136 0.386 0.373 0.101 !       0.87 eA-3
Q137 0.044 0.014 0.962 !       0.86 eA-3
Q138 0.936 0.438 0.773 !       0.86 eA-3
Q139 0.994 0.409 0.576 !       0.86 eA-3
Q140 0.757 0.020 0.086 !       0.86 eA-3
Q141 0.127 0.453 0.771 !       0.86 eA-3
Q142 0.611 0.404 0.405 !       0.85 eA-3
Q143 0.135 0.078 0.845 !       0.85 eA-3
Q144 0.683 0.080 0.981 !       0.84 eA-3
Q145 0.680 0.373 0.323 !       0.84 eA-3
Q146 0.990 0.450 0.318 !       0.84 eA-3
Q147 0.069 0.495 0.294 !       0.84 eA-3
C148 0.439 0.019 0.200 !       0.83 eA-3
Q149 0.334 0.136 0.481 !       0.83 eA-3
Q150 0.963 0.369 0.032 !       0.83 eA-3
Q151 0.970 0.281 0.328 !       0.82 eA-3
Q152 0.643 0.027 0.246 !       0.82 eA-3
Q153 0.530 0.476 0.445 !       0.81 eA-3
Q154 0.992 0.408 0.074 !       0.81 eA-3
Q155 0.499 0.045 0.191 !       0.81 eA-3
Q156 0.561 0.123 0.461 !       0.81 eA-3
Q157 0.078 0.056 0.369 !       0.80 eA-3
Q158 0.193 0.409 0.137 !       0.80 eA-3
Q159 0.266 0.311 0.587 !       0.80 eA-3
Q160 0.157 0.091 0.775 !       0.80 eA-3
Q161 0.178 0.124 0.913 !       0.79 eA-3
Q162 0.164 0.105 0.560 !       0.79 eA-3
Q163 0.905 0.489 0.237 !       0.79 eA-3
Q164 0.097 0.435 0.023 !       0.79 eA-3
Q165 0.085 0.049 0.029 !       0.79 eA-3
Q166 0.513 0.072 0.248 !       0.79 eA-3
Q167 0.046 0.508 0.126 !       0.78 eA-3
C168 0.955 0.457 0.191 !       0.78 eA-3
Q169 0.115 0.501 0.434 !       0.78 eA-3
Q170 0.197 0.247 0.403 !       0.77 eA-3
Q171 0.310 0.111 0.774 !       0.77 eA-3
Q172 0.483 0.263 0.763 !       0.77 eA-3
Q173 0.592 0.326 0.346 !       0.77 eA-3
Q174 0.475 0.232 0.226 !       0.77 eA-3
Q175 0.974 0.373 0.530 !       0.77 eA-3
Q176 0.523 0.018 0.306 !       0.76 eA-3
Q177 0.445 0.283 0.462 !       0.76 eA-3
Q178 0.500 0.250 0.752 !       0.76 eA-3
Q179 0.531 0.082 0.073 !       0.76 eA-3
Q180 0.034 0.494 0.702 !       0.75 eA-3
Q181 0.117 0.468 0.022 !       0.75 eA-3
Q182 0.874 0.279 0.632 !       0.75 eA-3
C183 0.978 0.466 0.769 !       0.75 eA-3
Q184 0.479 0.342 0.038 !       0.75 eA-3
Q185 0.459 0.051 0.785 !       0.75 eA-3
Q186 0.023 0.470 0.199 !       0.74 eA-3
Q187 0.702 0.050 0.593 !       0.74 eA-3
Q188 0.695 0.074 0.007 !       0.74 eA-3
Q189 0.378 0.214 0.069 !       0.74 eA-3
Q190 0.971 0.436 0.795 !       0.74 eA-3
Q191 0.946 0.020 0.723 !       0.74 eA-3
Q192 0.009 0.256 0.165 !       0.74 eA-3
Q193 0.453 0.065 0.503 !       0.74 eA-3
Q194 0.977 0.423 0.162 !       0.74 eA-3
Q195 0.530 0.069 0.296 !       0.73 eA-3
Q196 0.607 0.127 0.270 !       0.73 eA-3
Q197 0.107 0.627 0.270 !       0.73 eA-3
Q198 0.080 0.271 0.432 !       0.73 eA-3
Q199 0.763 0.433 0.468 !       0.73 eA-3

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+592.1042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17945
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     1316
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4282(3) 0.3679(7) 0.2474(3) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.4446(4) 0.3010(7) 0.3102(3) 0.080(3) Uani 1 1 d D . . . .
H2A H 0.417832 0.276255 0.300096 0.096 Uiso 1 1 calc R U . . .
H2B H 0.443767 0.312267 0.339195 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4835(4) 0.2559(7) 0.3066(4) 0.107(5) Uani 1 1 d D . . . .
H3A H 0.510227 0.280024 0.317626 0.128 Uiso 1 1 calc R U . . .
H3B H 0.484888 0.245825 0.277594 0.128 Uiso 1 1 calc R U . . .
C4 C 0.4804(6) 0.1899(8) 0.3301(6) 0.136(7) Uani 1 1 d D . . . .
H4A H 0.480419 0.199944 0.359312 0.163 Uiso 1 1 calc R U . . .
H4B H 0.452940 0.166991 0.319984 0.163 Uiso 1 1 calc R U . . .
C5 C 0.5180(7) 0.1431(12) 0.3249(8) 0.190(10) Uani 1 1 d D U . . .
H5A H 0.515308 0.101257 0.340138 0.285 Uiso 1 1 calc R U . . .
H5B H 0.517670 0.132510 0.296032 0.285 Uiso 1 1 calc R U . . .
H5C H 0.545114 0.165421 0.335309 0.285 Uiso 1 1 calc R U . . .
C6 C 0.4691(4) 0.4205(7) 0.3091(4) 0.086(3) Uani 1 1 d D . . . .
H6A H 0.480120 0.451360 0.289428 0.104 Uiso 1 1 calc R U . . .
H6B H 0.494093 0.403131 0.327611 0.104 Uiso 1 1 calc R U . . .
C7 C 0.4398(4) 0.4600(7) 0.3339(4) 0.099(4) Uani 1 1 d D . . . .
H7A H 0.429631 0.430939 0.354864 0.119 Uiso 1 1 calc R U . . .
H7B H 0.414644 0.478309 0.316060 0.119 Uiso 1 1 calc R U . . .
C8 C 0.4685(6) 0.5171(9) 0.3535(6) 0.146(7) Uani 1 1 d D . . . .
H8A H 0.496468 0.499000 0.366492 0.175 Uiso 1 1 calc R U . . .
H8B H 0.473933 0.550892 0.332862 0.175 Uiso 1 1 calc R U . . .
C9 C 0.4438(8) 0.5487(15) 0.3853(8) 0.234(14) Uani 1 1 d D U . . .
H9A H 0.460642 0.585734 0.399001 0.351 Uiso 1 1 calc R U . . .
H9B H 0.416197 0.566083 0.372003 0.351 Uiso 1 1 calc R U . . .
H9C H 0.438607 0.514478 0.405447 0.351 Uiso 1 1 calc R U . . .
C10 C 0.2982(4) 0.5742(5) 0.2524(3) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.2649(4) 0.5919(5) 0.3151(3) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.237606 0.595259 0.296323 0.074 Uiso 1 1 calc R U . . .
H11B H 0.266449 0.630770 0.333916 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2650(4) 0.5281(6) 0.3389(4) 0.074(3) Uani 1 1 d D . . . .
H12A H 0.292547 0.523931 0.357201 0.089 Uiso 1 1 calc R U . . .
H12B H 0.262490 0.489062 0.320072 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2277(5) 0.5275(8) 0.3640(5) 0.110(5) Uani 1 1 d D . . . .
H13A H 0.200216 0.530221 0.345396 0.132 Uiso 1 1 calc R U . . .
H13B H 0.229675 0.567667 0.381808 0.132 Uiso 1 1 calc R U . . .
C14 C 0.2275(7) 0.4635(8) 0.3903(5) 0.139(7) Uani 1 1 d D . . . .
H14A H 0.230490 0.423590 0.373451 0.208 Uiso 1 1 calc R U . . .
H14B H 0.200393 0.460842 0.401738 0.208 Uiso 1 1 calc R U . . .
H14C H 0.251581 0.465279 0.412425 0.208 Uiso 1 1 calc R U . . .
C15 C 0.3419(4) 0.6200(5) 0.3135(3) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.366038 0.596409 0.303159 0.076 Uiso 1 1 calc R U . . .
H15B H 0.343096 0.608758 0.342685 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3479(4) 0.6952(6) 0.3093(4) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.348034 0.706554 0.280259 0.083 Uiso 1 1 calc R U . . .
H16B H 0.323476 0.719086 0.318846 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3892(5) 0.7189(7) 0.3334(5) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.389281 0.706197 0.362280 0.110 Uiso 1 1 calc R U . . .
H17B H 0.413554 0.695407 0.323422 0.110 Uiso 1 1 calc R U . . .
C18 C 0.3960(5) 0.7928(8) 0.3309(6) 0.124(6) Uani 1 1 d . . . . .
H18A H 0.394694 0.806192 0.302360 0.186 Uiso 1 1 calc R U . . .
H18B H 0.424186 0.804586 0.345669 0.186 Uiso 1 1 calc R U . . .
H18C H 0.373477 0.816489 0.343132 0.186 Uiso 1 1 calc R U . . .
C19 C 0.2481(4) 0.2883(5) 0.2484(3) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.2686(5) 0.2131(6) 0.3088(4) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.250545 0.189134 0.326458 0.094 Uiso 1 1 calc R U . . .
H20B H 0.276558 0.180539 0.288449 0.094 Uiso 1 1 calc R U . . .
C21 C 0.3082(5) 0.2384(7) 0.3339(4) 0.086(4) Uani 1 1 d . . . . .
H21A H 0.299984 0.268707 0.355277 0.103 Uiso 1 1 calc R U . . .
H21B H 0.325089 0.265122 0.316456 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3358(5) 0.1818(8) 0.3536(5) 0.103(5) Uani 1 1 d . . . . .
H22A H 0.318006 0.152967 0.369116 0.123 Uiso 1 1 calc R U . . .
H22B H 0.345736 0.153708 0.332103 0.123 Uiso 1 1 calc R U . . .
C23 C 0.3743(5) 0.2063(9) 0.3819(5) 0.122(6) Uani 1 1 d . . . . .
H23A H 0.392680 0.233358 0.366534 0.183 Uiso 1 1 calc R U . . .
H23B H 0.390542 0.167542 0.394099 0.183 Uiso 1 1 calc R U . . .
H23C H 0.364672 0.234033 0.403381 0.183 Uiso 1 1 calc R U . . .
C24 C 0.2149(4) 0.3060(7) 0.3115(4) 0.085(4) Uani 1 1 d D . . . .
H24A H 0.213577 0.354143 0.303436 0.102 Uiso 1 1 calc R U . . .
H24B H 0.226902 0.303544 0.340618 0.102 Uiso 1 1 calc R U . . .
C25 C 0.1694(4) 0.2766(8) 0.3056(5) 0.113(5) Uani 1 1 d D . . . .
H25A H 0.170659 0.227715 0.311787 0.136 Uiso 1 1 calc R U . . .
H25B H 0.156256 0.282417 0.276991 0.136 Uiso 1 1 calc R U . . .
C26 C 0.1417(6) 0.3126(12) 0.3341(7) 0.177(10) Uani 1 1 d D . . . .
H26A H 0.142825 0.362023 0.330185 0.213 Uiso 1 1 calc R U . . .
H26B H 0.152476 0.302180 0.362820 0.213 Uiso 1 1 calc R U . . .
C27 C 0.0952(8) 0.287(2) 0.3231(11) 0.312(19) Uani 1 1 d D U . . .
H27A H 0.095623 0.238175 0.317809 0.467 Uiso 1 1 calc R U . . .
H27B H 0.081510 0.310169 0.298671 0.467 Uiso 1 1 calc R U . . .
H27C H 0.078990 0.295638 0.345729 0.467 Uiso 1 1 calc R U . . .
C28 C 0.3292(4) 0.2373(6) 0.0805(3) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.3450(5) 0.1158(8) 0.0723(4) 0.110(5) Uani 1 1 d D . . . .
H29A H 0.332736 0.080967 0.052695 0.132 Uiso 1 1 calc R U . . .
H29B H 0.332793 0.109127 0.097964 0.132 Uiso 1 1 calc R U . . .
C30 C 0.3938(6) 0.1078(12) 0.0803(6) 0.174(9) Uani 1 1 d D . . . .
H30A H 0.403958 0.143117 0.100428 0.209 Uiso 1 1 calc R U . . .
H30B H 0.404340 0.121177 0.054649 0.209 Uiso 1 1 calc R U . . .
C31 C 0.4195(10) 0.0436(12) 0.0948(11) 0.242(15) Uani 1 1 d D . . . .
H31A H 0.434876 0.026942 0.072589 0.291 Uiso 1 1 calc R U . . .
H31B H 0.441261 0.055069 0.118257 0.291 Uiso 1 1 calc R U . . .
C32 C 0.3905(13) -0.011(2) 0.1070(14) 0.35(2) Uani 1 1 d D U . . .
H32A H 0.407692 -0.051081 0.115937 0.529 Uiso 1 1 calc R U . . .
H32B H 0.375605 0.004853 0.129241 0.529 Uiso 1 1 calc R U . . .
H32C H 0.369225 -0.023255 0.083606 0.529 Uiso 1 1 calc R U . . .
C33 C 0.3191(6) 0.1887(8) 0.0102(4) 0.107(5) Uani 1 1 d . . . . .
H33A H 0.297930 0.152322 0.002379 0.128 Uiso 1 1 calc R U . . .
H33B H 0.304377 0.232241 0.003642 0.128 Uiso 1 1 calc R U . . .
C34 C 0.3539(7) 0.1822(12) -0.0141(6) 0.141(7) Uani 1 1 d . . . . .
H34A H 0.368387 0.138580 -0.007187 0.169 Uiso 1 1 calc R U . . .
H34B H 0.340997 0.179573 -0.043049 0.169 Uiso 1 1 calc R U . . .
C35 C 0.3850(6) 0.2319(12) -0.0108(6) 0.138(7) Uani 1 1 d D . . . .
H35A H 0.400112 0.233251 0.017371 0.165 Uiso 1 1 calc R U . . .
H35B H 0.371403 0.276342 -0.017129 0.165 Uiso 1 1 calc R U . . .
C36 C 0.4178(7) 0.2172(12) -0.0408(6) 0.169(9) Uani 1 1 d D . . . .
H36A H 0.438706 0.183647 -0.028799 0.253 Uiso 1 1 calc R U . . .
H36B H 0.432835 0.258926 -0.046047 0.253 Uiso 1 1 calc R U . . .
H36C H 0.402554 0.199766 -0.066395 0.253 Uiso 1 1 calc R U . . .
C37 C 0.1868(4) 0.4703(6) 0.0892(4) 0.076(3) Uani 1 1 d . . . . .
C38 C 0.1157(5) 0.5229(8) 0.0919(5) 0.131(5) Uani 1 1 d D . . . .
H38A H 0.099824 0.559284 0.075854 0.157 Uiso 1 1 calc R U . . .
H38B H 0.127986 0.542227 0.118506 0.157 Uiso 1 1 calc R U . . .
C39 C 0.0840(6) 0.4663(11) 0.0991(8) 0.183(9) Uani 1 1 d D . . . .
H39A H 0.100110 0.430176 0.115182 0.220 Uiso 1 1 calc R U . . .
H39B H 0.072167 0.446867 0.072438 0.220 Uiso 1 1 calc R U . . .
C40 C 0.0463(8) 0.4889(15) 0.1213(10) 0.279(17) Uani 1 1 d D . . . .
H40A H 0.059321 0.508947 0.147448 0.335 Uiso 1 1 calc R U . . .
H40B H 0.031726 0.526115 0.105033 0.335 Uiso 1 1 calc R U . . .
C41 C 0.0105(12) 0.4411(17) 0.1315(12) 0.349(14) Uani 1 1 d D . . . .
H41A H -0.009892 0.466415 0.145614 0.523 Uiso 1 1 calc R U . . .
H41B H -0.004624 0.421982 0.106335 0.523 Uiso 1 1 calc R U . . .
H41C H 0.023222 0.404658 0.149135 0.523 Uiso 1 1 calc R U . . .
C42 C 0.1460(6) 0.5178(9) 0.0257(5) 0.156(7) Uani 1 1 d D . . . .
H42A H 0.115196 0.517878 0.014158 0.187 Uiso 1 1 calc R U . . .
H42B H 0.161424 0.485359 0.010248 0.187 Uiso 1 1 calc R U . . .
C43 C 0.1653(10) 0.5891(12) 0.0238(7) 0.271(15) Uani 1 1 d D . . . .
H43A H 0.149010 0.619187 0.039985 0.326 Uiso 1 1 calc R U . . .
H43B H 0.195094 0.587111 0.038071 0.326 Uiso 1 1 calc R U . . .
C44 C 0.1672(11) 0.624(2) -0.0170(9) 0.341(16) Uani 1 1 d D U . . .
H44A H 0.169197 0.590511 -0.038846 0.409 Uiso 1 1 calc R U . . .
H44B H 0.191798 0.655291 -0.015465 0.409 Uiso 1 1 calc R U . . .
C45 C 0.1237(12) 0.662(2) -0.0237(11) 0.349(14) Uani 1 1 d D U . . .
H45A H 0.121280 0.686780 -0.049529 0.523 Uiso 1 1 calc R U . . .
H45B H 0.100005 0.629801 -0.024540 0.523 Uiso 1 1 calc R U . . .
H45C H 0.122413 0.694025 -0.001359 0.523 Uiso 1 1 calc R U . . .
C46 C 0.3770(4) 0.5473(7) 0.0831(4) 0.084(4) Uani 1 1 d D . . . .
C47 C 0.4470(9) 0.6088(16) 0.0756(8) 0.109(8) Uani 0.5 1 d D . P A 1
H47A H 0.470881 0.601807 0.059385 0.131 Uiso 0.5 1 calc R U P A 1
H47B H 0.457017 0.594450 0.103883 0.131 Uiso 0.5 1 calc R U P A 1
C48 C 0.4352(13) 0.6842(17) 0.075(2) 0.153(9) Uani 0.5 1 d D . P A 1
H48A H 0.412236 0.692886 0.092274 0.184 Uiso 0.5 1 calc R U P A 1
H48B H 0.425500 0.700032 0.047214 0.184 Uiso 0.5 1 calc R U P A 1
C49 C 0.4776(18) 0.7190(19) 0.093(2) 0.178(10) Uani 0.5 1 d D . P A 1
H49A H 0.483691 0.710975 0.122843 0.214 Uiso 0.5 1 calc R U P A 1
H49B H 0.501920 0.701513 0.080159 0.214 Uiso 0.5 1 calc R U P A 1
C50 C 0.4708(17) 0.7949(17) 0.0842(15) 0.202(13) Uani 0.5 1 d D U P A 1
H50A H 0.496842 0.819728 0.094942 0.303 Uiso 0.5 1 calc R U P A 1
H50B H 0.464655 0.801835 0.054719 0.303 Uiso 0.5 1 calc R U P A 1
H50C H 0.446526 0.811245 0.097168 0.303 Uiso 0.5 1 calc R U P A 1
C51 C 0.4081(12) 0.5461(18) 0.0142(7) 0.179(13) Uani 0.5 1 d D . P A 1
H51A H 0.428295 0.576363 0.002558 0.215 Uiso 0.5 1 calc R U P A 1
H51B H 0.378942 0.557165 0.000380 0.215 Uiso 0.5 1 calc R U P A 1
C52 C 0.4181(11) 0.474(2) 0.0013(11) 0.24(2) Uani 0.5 1 d D . P A 1
H52A H 0.421222 0.472304 -0.027938 0.287 Uiso 0.5 1 calc R U P A 1
H52B H 0.394884 0.442526 0.006444 0.287 Uiso 0.5 1 calc R U P A 1
C53 C 0.4608(14) 0.455(2) 0.0276(10) 0.234(15) Uani 0.5 1 d D . P A 1
H53A H 0.456035 0.437550 0.054635 0.280 Uiso 0.5 1 calc R U P A 1
H53B H 0.481025 0.493213 0.031034 0.280 Uiso 0.5 1 calc R U P A 1
C54 C 0.4766(11) 0.3984(16) 0.0009(8) 0.149(11) Uani 0.5 1 d D U P A 1
H54A H 0.504209 0.380922 0.014043 0.224 Uiso 0.5 1 calc R U P A 1
H54B H 0.455427 0.361852 -0.002501 0.224 Uiso 0.5 1 calc R U P A 1
H54C H 0.480160 0.416943 -0.025859 0.224 Uiso 0.5 1 calc R U P A 1
C47B C 0.4005(10) 0.6734(15) 0.0828(8) 0.109(9) Uani 0.5 1 d D . P B 2
H47C H 0.401054 0.673088 0.112657 0.131 Uiso 0.5 1 calc R U P B 2
H47D H 0.385845 0.715365 0.072238 0.131 Uiso 0.5 1 calc R U P B 2
C48B C 0.4471(10) 0.675(2) 0.0730(17) 0.153(9) Uani 0.5 1 d D . P B 2
H48C H 0.447000 0.667111 0.043482 0.184 Uiso 0.5 1 calc R U P B 2
H48D H 0.463497 0.637347 0.087727 0.184 Uiso 0.5 1 calc R U P B 2
C49B C 0.469(2) 0.742(2) 0.0853(16) 0.178(10) Uani 0.5 1 d D U P B 2
H49C H 0.489912 0.754979 0.066382 0.214 Uiso 0.5 1 calc R U P B 2
H49D H 0.448194 0.779046 0.086111 0.214 Uiso 0.5 1 calc R U P B 2
C50B C 0.4929(17) 0.727(2) 0.1280(14) 0.202(13) Uani 0.5 1 d D U P B 2
H50D H 0.508527 0.766811 0.139041 0.303 Uiso 0.5 1 calc R U P B 2
H50E H 0.471912 0.713490 0.145842 0.303 Uiso 0.5 1 calc R U P B 2
H50F H 0.513274 0.689628 0.126281 0.303 Uiso 0.5 1 calc R U P B 2
C51B C 0.3515(11) 0.6252(16) 0.0226(7) 0.128(11) Uani 0.5 1 d D . P B 2
H51C H 0.343749 0.673419 0.018794 0.154 Uiso 0.5 1 calc R U P B 2
H51D H 0.324696 0.598232 0.018300 0.154 Uiso 0.5 1 calc R U P B 2
C52B C 0.3815(14) 0.604(2) -0.0082(10) 0.178(17) Uani 0.5 1 d D . P B 2
H52C H 0.401070 0.641823 -0.012028 0.214 Uiso 0.5 1 calc R U P B 2
H52D H 0.399244 0.565397 0.003094 0.214 Uiso 0.5 1 calc R U P B 2
C53B C 0.3569(10) 0.5839(19) -0.0497(11) 0.234(15) Uani 0.5 1 d D . P B 2
H53C H 0.358205 0.534151 -0.052043 0.280 Uiso 0.5 1 calc R U P B 2
H53D H 0.326308 0.596166 -0.049819 0.280 Uiso 0.5 1 calc R U P B 2
C54B C 0.3720(14) 0.614(3) -0.0875(10) 0.20(2) Uani 0.5 1 d D . P B 2
H54D H 0.353876 0.597709 -0.111836 0.298 Uiso 0.5 1 calc R U P B 2
H54E H 0.369920 0.663618 -0.086349 0.298 Uiso 0.5 1 calc R U P B 2
H54F H 0.401945 0.601354 -0.088582 0.298 Uiso 0.5 1 calc R U P B 2
C55 C 0.4141(4) 0.3667(7) 0.1200(3) 0.068(3) Uani 1 1 d . . . . .
C56 C 0.4425(5) 0.3450(9) 0.1042(4) 0.103(5) Uani 1 1 d . . . . .
C57 C 0.4790(6) 0.3248(10) 0.0858(5) 0.172(9) Uani 1 1 d D . . . .
C58 C 0.5066(7) 0.2305(16) 0.0492(8) 0.234(13) Uani 1 1 d D U . . .
H58A H 0.513038 0.259046 0.026663 0.350 Uiso 1 1 calc R U . . .
H58B H 0.498071 0.185489 0.038771 0.350 Uiso 1 1 calc R U . . .
H58C H 0.532182 0.226773 0.069529 0.350 Uiso 1 1 calc R U . . .
C59 C 0.2759(4) 0.5832(5) 0.1238(3) 0.056(3) Uani 1 1 d D . . . .
C60 C 0.2713(5) 0.6253(7) 0.1042(4) 0.088(4) Uani 1 1 d D . . . .
C61 C 0.2748(6) 0.6844(7) 0.0757(5) 0.209(13) Uani 1 1 d D . . . .
C62 C 0.2381(9) 0.7937(10) 0.0591(9) 0.268(16) Uani 1 1 d D U . . .
H62A H 0.214400 0.820220 0.067343 0.402 Uiso 1 1 calc R U . . .
H62B H 0.264846 0.819693 0.064363 0.402 Uiso 1 1 calc R U . . .
H62C H 0.232010 0.783390 0.029999 0.402 Uiso 1 1 calc R U . . .
C63 C 0.2260(4) 0.2840(6) 0.1229(3) 0.061(3) Uani 1 1 d . . . . .
C64 C 0.2144(4) 0.2368(7) 0.1037(3) 0.071(3) Uani 1 1 d . . . . .
C65 C 0.1993(4) 0.1754(6) 0.0817(3) 0.068(3) Uani 1 1 d . . . . .
C66 C 0.2127(6) 0.0926(7) 0.0334(4) 0.118(6) Uani 1 1 d . . . . .
H66A H 0.182043 0.094645 0.022872 0.177 Uiso 1 1 calc R U . . .
H66B H 0.218137 0.053828 0.051737 0.177 Uiso 1 1 calc R U . . .
H66C H 0.229483 0.087813 0.010767 0.177 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32981(11) 0.40789(17) 0.27769(10) 0.0772(9) Uani 1 1 d . . . . .
Cl2 Cl 0.31209(7) 0.41043(12) 0.16309(6) 0.0403(5) Uani 1 1 d . . . . .
Cl3A Cl 0.000000 -3.798(4) 0.250000 0.28(4) Uani 0.2 2 d S T P C 1
Cl3B Cl 0.0379(17) 0.143(3) 0.268(2) 0.19(3) Uani 0.1 1 d . . P D 2
Cl3C Cl 0.1275(8) 0.6000(15) 0.2662(10) 0.145(9) Uani 0.2 1 d . . P E 3
Cl3D Cl 0.1261(17) 0.495(3) 0.246(2) 0.16(2) Uani 0.1 1 d . . P F 4
Cu1 Cu 0.35798(6) 0.46773(9) 0.22662(6) 0.0907(6) Uani 1 1 d . . . . .
Cu2 Cu 0.33721(5) 0.32301(9) 0.23214(5) 0.0759(5) Uani 1 1 d . . . . .
Cu3 Cu 0.27196(6) 0.42998(8) 0.22759(7) 0.0998(6) Uani 1 1 d . . . . .
Cu4 Cu 0.40024(5) 0.44215(9) 0.15772(4) 0.0769(5) Uani 1 1 d . . . . .
Cu5 Cu 0.37587(5) 0.31833(9) 0.15908(4) 0.0785(5) Uani 1 1 d . . . . .
Cu6 Cu 0.28829(5) 0.28286(9) 0.16061(4) 0.0709(4) Uani 1 1 d . . . . .
Cu7 Cu 0.22393(5) 0.36281(8) 0.15918(5) 0.0726(4) Uani 1 1 d . . . . .
Cu8 Cu 0.25111(5) 0.52079(9) 0.16317(4) 0.0741(5) Uani 1 1 d . . . . .
Cu9 Cu 0.33099(5) 0.55115(9) 0.16232(4) 0.0748(5) Uani 1 1 d . . . . .
Cu10 Cu 0.35214(5) 0.39232(8) 0.09402(5) 0.0743(4) Uani 1 1 d . . . . .
Cu11 Cu 0.26192(5) 0.35625(8) 0.09357(4) 0.0680(4) Uani 1 1 d . . . . .
Cu12 Cu 0.28797(6) 0.48679(10) 0.09888(6) 0.0959(6) Uani 1 1 d . . . . .
F1 F 0.0127(8) 0.5370(14) -0.0391(5) 0.377(15) Uani 1 1 d D . . . .
F2 F 0.0270(5) 0.5559(10) 0.0270(7) 0.326(13) Uani 1 1 d D . . . .
F3 F 0.0364(6) 0.4468(12) -0.0044(7) 0.336(12) Uani 1 1 d D . . . .
N1 N 0.4467(3) 0.3634(6) 0.2867(3) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.3012(3) 0.5948(4) 0.2915(3) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.2434(3) 0.2700(5) 0.2874(3) 0.068(2) Uani 1 1 d . . . . .
N4 N 0.3327(4) 0.1853(6) 0.0553(3) 0.086(3) Uani 1 1 d . . . . .
N5 N 0.1514(4) 0.4995(6) 0.0702(4) 0.114(4) Uani 1 1 d . . . . .
N6 N 0.4091(7) 0.5663(13) 0.0583(5) 0.098(5) Uani 0.5 1 d D . P A 1
N6B N 0.3746(8) 0.6137(11) 0.0649(6) 0.098(5) Uani 0.5 1 d D . P B 2
O1 O 0.2253(3) 0.1543(5) 0.0557(2) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.1671(4) 0.1448(6) 0.0863(3) 0.105(3) Uani 1 1 d . . . . .
O3 O 0.4719(4) 0.2601(9) 0.0676(4) 0.179(6) Uani 1 1 d D . . . .
O4 O 0.5137(4) 0.3384(10) 0.0909(4) 0.179(7) Uani 1 1 d . . . . .
O5 O 0.2965(8) 0.6965(12) 0.0495(7) 0.338(14) Uani 1 1 d D U . . .
O6 O 0.2427(6) 0.7313(8) 0.0822(5) 0.197(7) Uani 1 1 d D U . . .
P1 P 0.000000 0.500000 0.000000 0.155(4) Uani 1 2 d DS . P . .
S1 S 0.40514(11) 0.29622(18) 0.22396(9) 0.0724(9) Uani 1 1 d . . . . .
S2 S 0.42884(10) 0.44582(19) 0.22436(9) 0.0714(9) Uani 1 1 d . . . . .
S3 S 0.24988(10) 0.54002(15) 0.23018(8) 0.0601(7) Uani 1 1 d . . . . .
S4 S 0.34395(11) 0.58108(16) 0.22827(9) 0.0692(9) Uani 1 1 d . . . . .
S5 S 0.28540(11) 0.24401(15) 0.22469(9) 0.0629(8) Uani 1 1 d . . . . .
S6 S 0.21771(10) 0.35444(15) 0.22671(10) 0.0642(8) Uani 1 1 d . . . . .
S7 S 0.33962(11) 0.22417(16) 0.13217(9) 0.0711(9) Uani 1 1 d . . . . .
S8 S 0.31207(11) 0.31231(16) 0.05757(8) 0.0665(8) Uani 1 1 d . . . . .
S9 S 0.18955(11) 0.46133(18) 0.14135(10) 0.0731(9) Uani 1 1 d . . . . .
S10 S 0.22613(11) 0.44492(17) 0.06120(9) 0.0719(9) Uani 1 1 d . . . . .
S11 S 0.39403(11) 0.55051(19) 0.13454(9) 0.0759(10) Uani 1 1 d . . . . .
S12 S 0.34216(11) 0.49037(17) 0.05869(9) 0.0716(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.356(13) . ?
C1 S2 1.725(13) . ?
C1 S1 1.732(14) . ?
C2 N1 1.470(16) . ?
C2 C3 1.533(9) . ?
C3 C4 1.535(9) . ?
C4 C5 1.531(10) . ?
C6 N1 1.479(16) . ?
C6 C7 1.529(9) . ?
C7 C8 1.536(9) . ?
C8 C9 1.529(10) . ?
C10 N2 1.352(13) . ?
C10 S3 1.732(12) . ?
C10 S4 1.742(11) . ?
C11 N2 1.468(13) . ?
C11 C12 1.491(15) . ?
C12 C13 1.528(9) . ?
C13 C14 1.541(9) . ?
C15 N2 1.471(14) . ?
C15 C16 1.512(15) . ?
C16 C17 1.503(17) . ?
C17 C18 1.485(19) . ?
C19 N3 1.371(14) . ?
C19 S6 1.722(12) . ?
C19 S5 1.735(12) . ?
C20 C21 1.486(18) . ?
C20 N3 1.501(16) . ?
C21 C22 1.512(19) . ?
C22 C23 1.51(2) . ?
C24 N3 1.464(15) . ?
C24 C25 1.531(9) . ?
C25 C26 1.542(9) . ?
C26 C27 1.543(10) . ?
C28 N4 1.342(14) . ?
C28 S7 1.721(11) . ?
C28 S8 1.723(12) . ?
C29 N4 1.518(18) . ?
C29 C30 1.528(10) . ?
C30 C31 1.547(10) . ?
C31 C32 1.511(10) . ?
C33 C34 1.45(2) . ?
C33 N4 1.500(16) . ?
C34 C35 1.38(3) . ?
C35 C36 1.552(10) . ?
C37 N5 1.333(16) . ?
C37 S10 1.720(14) . ?
C37 S9 1.729(13) . ?
C38 N5 1.49(2) . ?
C38 C39 1.54(3) . ?
C39 C40 1.546(10) . ?
C40 C41 1.542(10) . ?
C42 N5 1.51(2) . ?
C42 C43 1.543(10) . ?
C43 C44 1.525(10) . ?
C44 C45 1.551(10) . ?
C46 N6 1.44(2) . ?
C46 N6B 1.45(2) . ?
C46 S12 1.698(13) . ?
C46 S11 1.719(12) . ?
C47 N6 1.51(2) . ?
C47 C48 1.539(10) . ?
C48 C49 1.544(10) . ?
C49 C50 1.543(10) . ?
C51 N6 1.51(2) . ?
C51 C52 1.541(10) . ?
C52 C53 1.542(10) . ?
C53 C54 1.549(10) . ?
C47B N6B 1.51(2) . ?
C47B C48B 1.541(10) . ?
C48B C49B 1.545(10) . ?
C49B C50B 1.537(10) . ?
C51B N6B 1.51(2) . ?
C51B C52B 1.538(10) . ?
C52B C53B 1.537(10) . ?
C53B C54B 1.526(10) . ?
C55 C56 1.175(17) . ?
C55 Cu4 2.036(13) . ?
C55 Cu10 2.081(12) . ?
C55 Cu5 2.114(13) . ?
C56 C57 1.43(2) . ?
C57 O4 1.112(19) . ?
C57 O3 1.423(10) . ?
C58 O3 1.445(9) . ?
C59 C60 1.057(13) . ?
C59 Cu8 2.028(11) . ?
C59 Cu9 2.104(11) . ?
C59 Cu12 2.137(10) . ?
C60 C61 1.521(9) . ?
C61 O5 1.199(9) . ?
C61 O6 1.411(9) . ?
C62 O6 1.452(9) . ?
C63 C64 1.164(15) . ?
C63 Cu7 1.979(11) . ?
C63 Cu11 2.138(12) . ?
C63 Cu6 2.172(11) . ?
C64 C65 1.464(17) . ?
C65 O2 1.206(14) . ?
C65 O1 1.334(15) . ?
C66 O1 1.455(15) . ?
Cl1 Cu2 2.295(4) . ?
Cl1 Cu3 2.331(4) . ?
Cl1 Cu1 2.339(4) . ?
Cl2 Cu6 2.636(3) . ?
Cl2 Cu12 2.639(3) . ?
Cl2 Cu1 2.643(3) . ?
Cl2 Cu3 2.656(3) . ?
Cl2 Cu5 2.727(3) . ?
Cu1 S2 2.278(4) . ?
Cu1 S4 2.292(4) . ?
Cu1 Cu9 2.741(2) . ?
Cu1 Cu3 2.807(3) . ?
Cu1 Cu4 2.841(2) . ?
Cu1 Cu2 2.954(3) . ?
Cu2 S5 2.248(3) . ?
Cu2 S1 2.250(4) . ?
Cu2 Cu6 2.763(2) . ?
Cu2 Cu5 2.857(2) . ?
Cu2 Cu3 2.939(3) . ?
Cu3 S6 2.265(3) . ?
Cu3 S3 2.295(3) . ?
Cu3 Cu8 2.803(3) . ?
Cu3 Cu7 2.876(3) . ?
Cu4 S2 2.272(3) . ?
Cu4 S11 2.282(4) . ?
Cu4 Cu5 2.574(2) . ?
Cu4 Cu10 2.618(2) . ?
Cu5 S1 2.265(3) . ?
Cu5 S7 2.303(4) . ?
Cu5 Cu10 2.633(2) . ?
Cu5 Cu6 2.846(2) . ?
Cu6 S5 2.275(3) . ?
Cu6 S7 2.293(4) . ?
Cu6 Cu7 2.564(2) . ?
Cu6 Cu11 2.693(2) . ?
Cu7 S9 2.271(4) . ?
Cu7 S6 2.281(3) . ?
Cu7 Cu11 2.624(2) . ?
Cu8 S3 2.261(3) . ?
Cu8 S9 2.295(4) . ?
Cu8 Cu9 2.583(2) . ?
Cu8 Cu12 2.649(2) . ?
Cu9 S4 2.250(3) . ?
Cu9 S11 2.295(4) . ?
Cu9 Cu12 2.666(2) . ?
Cu10 S8 2.269(3) . ?
Cu10 S12 2.270(4) . ?
Cu10 Cu12 2.772(3) . ?
Cu10 Cu11 2.920(2) . ?
Cu11 S8 2.275(3) . ?
Cu11 S10 2.276(3) . ?
Cu11 Cu12 2.713(2) . ?
Cu12 S12 2.301(4) . ?
Cu12 S10 2.316(4) . ?
F1 P1 1.589(9) . ?
F2 P1 1.595(9) . ?
F3 P1 1.577(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
N1 C1 S2 117.2(10) . . ?
N1 C1 S1 118.4(10) . . ?
S2 C1 S1 124.4(6) . . ?
N1 C2 C3 110.7(10) . . ?
C2 C3 C4 110.4(12) . . ?
C5 C4 C3 110.9(14) . . ?
N1 C6 C7 112.5(9) . . ?
C6 C7 C8 104.2(12) . . ?
C9 C8 C7 105.8(16) . . ?
N2 C10 S3 117.9(8) . . ?
N2 C10 S4 117.7(9) . . ?
S3 C10 S4 124.4(6) . . ?
N2 C11 C12 111.7(9) . . ?
C11 C12 C13 110.4(10) . . ?
C12 C13 C14 112.1(12) . . ?
N2 C15 C16 113.6(10) . . ?
C17 C16 C15 111.6(11) . . ?
C18 C17 C16 113.5(13) . . ?
N3 C19 S6 118.1(9) . . ?
N3 C19 S5 117.4(9) . . ?
S6 C19 S5 124.5(7) . . ?
C21 C20 N3 111.0(10) . . ?
C20 C21 C22 112.2(12) . . ?
C23 C22 C21 113.2(14) . . ?
N3 C24 C25 111.9(11) . . ?
C24 C25 C26 109.9(13) . . ?
C25 C26 C27 107.2(19) . . ?
N4 C28 S7 119.0(9) . . ?
N4 C28 S8 115.8(9) . . ?
S7 C28 S8 125.2(7) . . ?
N4 C29 C30 110.9(14) . . ?
C29 C30 C31 127(2) . . ?
C32 C31 C30 112(3) . . ?
C34 C33 N4 114.6(16) . . ?
C35 C34 C33 118(2) . . ?
C34 C35 C36 110(2) . . ?
N5 C37 S10 119.1(11) . . ?
N5 C37 S9 116.3(11) . . ?
S10 C37 S9 124.7(8) . . ?
N5 C38 C39 113.1(14) . . ?
C38 C39 C40 114.6(19) . . ?
C41 C40 C39 124(3) . . ?
N5 C42 C43 105.6(13) . . ?
C44 C43 C42 121(3) . . ?
C43 C44 C45 102.1(9) . . ?
N6 C46 S12 111.0(11) . . ?
N6B C46 S12 114.4(11) . . ?
N6 C46 S11 114.2(11) . . ?
N6B C46 S11 111.8(11) . . ?
S12 C46 S11 126.3(8) . . ?
N6 C47 C48 111(3) . . ?
C47 C48 C49 104(3) . . ?
C50 C49 C48 106(3) . . ?
N6 C51 C52 122(3) . . ?
C51 C52 C53 105.5(9) . . ?
C52 C53 C54 100.1(13) . . ?
N6B C47B C48B 114(2) . . ?
C47B C48B C49B 112(4) . . ?
C50B C49B C48B 102.2(9) . . ?
N6B C51B C52B 108(2) . . ?
C53B C52B C51B 113(3) . . ?
C54B C53B C52B 117(3) . . ?
C56 C55 Cu4 141.5(12) . . ?
C56 C55 Cu10 128.9(11) . . ?
Cu4 C55 Cu10 79.0(5) . . ?
C56 C55 Cu5 129.5(14) . . ?
Cu4 C55 Cu5 76.6(4) . . ?
Cu10 C55 Cu5 77.7(4) . . ?
C55 C56 C57 174.4(19) . . ?
O4 C57 O3 112.2(19) . . ?
O4 C57 C56 133.9(16) . . ?
O3 C57 C56 110.1(16) . . ?
C60 C59 Cu8 147.9(14) . . ?
C60 C59 Cu9 130.1(13) . . ?
Cu8 C59 Cu9 77.3(4) . . ?
C60 C59 Cu12 118.9(11) . . ?
Cu8 C59 Cu12 78.9(4) . . ?
Cu9 C59 Cu12 77.9(4) . . ?
C59 C60 C61 168.0(18) . . ?
O5 C61 O6 118.0(10) . . ?
O5 C61 C60 134.5(15) . . ?
O6 C61 C60 107.4(13) . . ?
C64 C63 Cu7 159.1(12) . . ?
C64 C63 Cu11 115.8(10) . . ?
Cu7 C63 Cu11 79.1(4) . . ?
C64 C63 Cu6 120.0(10) . . ?
Cu7 C63 Cu6 76.1(4) . . ?
Cu11 C63 Cu6 77.3(4) . . ?
C63 C64 C65 176.6(13) . . ?
O2 C65 O1 121.5(12) . . ?
O2 C65 C64 125.0(13) . . ?
O1 C65 C64 113.5(12) . . ?
Cu2 Cl1 Cu3 78.88(12) . . ?
Cu2 Cl1 Cu1 79.21(12) . . ?
Cu3 Cl1 Cu1 73.90(12) . . ?
Cu6 Cl2 Cu12 118.45(9) . . ?
Cu6 Cl2 Cu1 123.99(10) . . ?
Cu12 Cl2 Cu1 117.55(10) . . ?
Cu6 Cl2 Cu3 90.09(8) . . ?
Cu12 Cl2 Cu3 116.83(10) . . ?
Cu1 Cl2 Cu3 63.97(7) . . ?
Cu6 Cl2 Cu5 64.07(7) . . ?
Cu12 Cl2 Cu5 118.47(9) . . ?
Cu1 Cl2 Cu5 90.16(8) . . ?
Cu3 Cl2 Cu5 124.70(10) . . ?
S2 Cu1 S4 112.30(15) . . ?
S2 Cu1 Cl1 113.23(14) . . ?
S4 Cu1 Cl1 112.79(13) . . ?
S2 Cu1 Cl2 108.69(11) . . ?
S4 Cu1 Cl2 110.79(12) . . ?
Cl1 Cu1 Cl2 98.11(12) . . ?
S2 Cu1 Cu9 106.81(11) . . ?
S4 Cu1 Cu9 52.19(9) . . ?
Cl1 Cu1 Cu9 139.71(12) . . ?
Cl2 Cu1 Cu9 63.98(8) . . ?
S2 Cu1 Cu3 153.51(13) . . ?
S4 Cu1 Cu3 94.18(11) . . ?
Cl1 Cu1 Cu3 52.92(10) . . ?
Cl2 Cu1 Cu3 58.24(8) . . ?
Cu9 Cu1 Cu3 88.50(8) . . ?
S2 Cu1 Cu4 51.26(8) . . ?
S4 Cu1 Cu4 107.85(10) . . ?
Cl1 Cu1 Cu4 139.17(12) . . ?
Cl2 Cu1 Cu4 62.93(7) . . ?
Cu9 Cu1 Cu4 67.05(6) . . ?
Cu3 Cu1 Cu4 121.14(9) . . ?
S2 Cu1 Cu2 92.38(11) . . ?
S4 Cu1 Cu2 154.99(11) . . ?
Cl1 Cu1 Cu2 49.74(9) . . ?
Cl2 Cu1 Cu2 62.02(7) . . ?
Cu9 Cu1 Cu2 125.95(9) . . ?
Cu3 Cu1 Cu2 61.28(6) . . ?
Cu4 Cu1 Cu2 90.44(7) . . ?
S5 Cu2 S1 120.39(14) . . ?
S5 Cu2 Cl1 116.55(13) . . ?
S1 Cu2 Cl1 115.80(14) . . ?
S5 Cu2 Cu6 52.79(9) . . ?
S1 Cu2 Cu6 104.68(10) . . ?
Cl1 Cu2 Cu6 133.06(12) . . ?
S5 Cu2 Cu5 105.59(10) . . ?
S1 Cu2 Cu5 50.99(9) . . ?
Cl1 Cu2 Cu5 132.49(12) . . ?
Cu6 Cu2 Cu5 60.81(6) . . ?
S5 Cu2 Cu3 90.48(10) . . ?
S1 Cu2 Cu3 146.09(13) . . ?
Cl1 Cu2 Cu3 51.10(10) . . ?
Cu6 Cu2 Cu3 82.05(7) . . ?
Cu5 Cu2 Cu3 110.71(8) . . ?
S5 Cu2 Cu1 146.39(11) . . ?
S1 Cu2 Cu1 90.06(11) . . ?
Cl1 Cu2 Cu1 51.05(10) . . ?
Cu6 Cu2 Cu1 109.16(8) . . ?
Cu5 Cu2 Cu1 81.72(7) . . ?
Cu3 Cu2 Cu1 56.89(6) . . ?
S6 Cu3 S3 113.50(14) . . ?
S6 Cu3 Cl1 113.35(14) . . ?
S3 Cu3 Cl1 111.23(14) . . ?
S6 Cu3 Cl2 109.35(12) . . ?
S3 Cu3 Cl2 110.36(12) . . ?
Cl1 Cu3 Cl2 97.95(12) . . ?
S6 Cu3 Cu8 108.52(11) . . ?
S3 Cu3 Cu8 51.49(9) . . ?
Cl1 Cu3 Cu8 137.99(12) . . ?
Cl2 Cu3 Cu8 64.31(8) . . ?
S6 Cu3 Cu1 154.03(12) . . ?
S3 Cu3 Cu1 92.47(10) . . ?
Cl1 Cu3 Cu1 53.18(10) . . ?
Cl2 Cu3 Cu1 57.78(7) . . ?
Cu8 Cu3 Cu1 86.86(8) . . ?
S6 Cu3 Cu7 51.02(9) . . ?
S3 Cu3 Cu7 109.96(11) . . ?
Cl1 Cu3 Cu7 138.59(12) . . ?
Cl2 Cu3 Cu7 63.36(8) . . ?
Cu8 Cu3 Cu7 69.68(7) . . ?
Cu1 Cu3 Cu7 121.10(10) . . ?
S6 Cu3 Cu2 92.35(10) . . ?
S3 Cu3 Cu2 153.72(11) . . ?
Cl1 Cu3 Cu2 50.02(9) . . ?
Cl2 Cu3 Cu2 62.10(7) . . ?
Cu8 Cu3 Cu2 126.28(10) . . ?
Cu1 Cu3 Cu2 61.83(6) . . ?
Cu7 Cu3 Cu2 89.61(7) . . ?
C55 Cu4 S2 122.2(3) . . ?
C55 Cu4 S11 120.0(4) . . ?
S2 Cu4 S11 107.59(14) . . ?
C55 Cu4 Cu5 53.1(4) . . ?
S2 Cu4 Cu5 95.31(11) . . ?
S11 Cu4 Cu5 153.16(11) . . ?
C55 Cu4 Cu10 51.3(3) . . ?
S2 Cu4 Cu10 154.96(12) . . ?
S11 Cu4 Cu10 94.00(10) . . ?
Cu5 Cu4 Cu10 60.92(6) . . ?
C55 Cu4 Cu1 142.1(4) . . ?
S2 Cu4 Cu1 51.46(10) . . ?
S11 Cu4 Cu1 94.32(11) . . ?
Cu5 Cu4 Cu1 89.07(7) . . ?
Cu10 Cu4 Cu1 115.84(8) . . ?
C55 Cu5 S1 118.7(3) . . ?
C55 Cu5 S7 115.0(3) . . ?
S1 Cu5 S7 109.07(14) . . ?
C55 Cu5 Cu4 50.3(4) . . ?
S1 Cu5 Cu4 96.79(11) . . ?
S7 Cu5 Cu4 154.04(11) . . ?
C55 Cu5 Cu10 50.6(3) . . ?
S1 Cu5 Cu10 156.93(13) . . ?
S7 Cu5 Cu10 93.68(10) . . ?
Cu4 Cu5 Cu10 60.37(6) . . ?
C55 Cu5 Cl2 102.0(4) . . ?
S1 Cu5 Cl2 106.78(11) . . ?
S7 Cu5 Cl2 103.56(11) . . ?
Cu4 Cu5 Cl2 65.42(8) . . ?
Cu10 Cu5 Cl2 62.55(7) . . ?
C55 Cu5 Cu6 139.0(3) . . ?
S1 Cu5 Cu6 101.72(11) . . ?
S7 Cu5 Cu6 51.59(10) . . ?
Cu4 Cu5 Cu6 121.76(8) . . ?
Cu10 Cu5 Cu6 89.20(7) . . ?
Cl2 Cu5 Cu6 56.42(7) . . ?
C55 Cu5 Cu2 148.1(3) . . ?
S1 Cu5 Cu2 50.51(9) . . ?
S7 Cu5 Cu2 96.36(11) . . ?
Cu4 Cu5 Cu2 98.37(7) . . ?
Cu10 Cu5 Cu2 124.91(8) . . ?
Cl2 Cu5 Cu2 62.43(7) . . ?
Cu6 Cu5 Cu2 57.97(5) . . ?
C63 Cu6 S5 113.2(3) . . ?
C63 Cu6 S7 113.3(3) . . ?
S5 Cu6 S7 109.43(13) . . ?
C63 Cu6 Cu7 48.5(3) . . ?
S5 Cu6 Cu7 95.45(10) . . ?
S7 Cu6 Cu7 154.52(10) . . ?
C63 Cu6 Cl2 103.7(3) . . ?
S5 Cu6 Cl2 110.06(10) . . ?
S7 Cu6 Cl2 106.72(12) . . ?
Cu7 Cu6 Cl2 68.07(7) . . ?
C63 Cu6 Cu11 50.8(3) . . ?
S5 Cu6 Cu11 155.27(11) . . ?
S7 Cu6 Cu11 95.08(10) . . ?
Cu7 Cu6 Cu11 59.84(6) . . ?
Cl2 Cu6 Cu11 63.96(7) . . ?
C63 Cu6 Cu2 147.5(3) . . ?
S5 Cu6 Cu2 51.89(9) . . ?
S7 Cu6 Cu2 99.21(10) . . ?
Cu7 Cu6 Cu2 100.50(7) . . ?
Cl2 Cu6 Cu2 64.82(7) . . ?
Cu11 Cu6 Cu2 128.78(8) . . ?
C63 Cu6 Cu5 141.5(3) . . ?
S5 Cu6 Cu5 105.19(10) . . ?
S7 Cu6 Cu5 51.90(10) . . ?
Cu7 Cu6 Cu5 127.44(8) . . ?
Cl2 Cu6 Cu5 59.52(7) . . ?
Cu11 Cu6 Cu5 92.34(7) . . ?
Cu2 Cu6 Cu5 61.22(5) . . ?
C63 Cu7 S9 125.1(3) . . ?
C63 Cu7 S6 123.6(3) . . ?
S9 Cu7 S6 102.54(13) . . ?
C63 Cu7 Cu6 55.3(3) . . ?
S9 Cu7 Cu6 151.91(12) . . ?
S6 Cu7 Cu6 96.28(10) . . ?
C63 Cu7 Cu11 53.1(4) . . ?
S9 Cu7 Cu11 94.60(11) . . ?
S6 Cu7 Cu11 156.99(11) . . ?
Cu6 Cu7 Cu11 62.52(6) . . ?
C63 Cu7 Cu3 142.0(3) . . ?
S9 Cu7 Cu3 89.24(10) . . ?
S6 Cu7 Cu3 50.52(9) . . ?
Cu6 Cu7 Cu3 86.82(7) . . ?
Cu11 Cu7 Cu3 115.41(8) . . ?
C59 Cu8 S3 126.1(3) . . ?
C59 Cu8 S9 119.3(3) . . ?
S3 Cu8 S9 105.69(13) . . ?
C59 Cu8 Cu9 52.6(3) . . ?
S3 Cu8 Cu9 96.78(10) . . ?
S9 Cu8 Cu9 153.30(11) . . ?
C59 Cu8 Cu12 52.3(3) . . ?
S3 Cu8 Cu12 154.49(12) . . ?
S9 Cu8 Cu12 93.25(11) . . ?
Cu9 Cu8 Cu12 61.26(6) . . ?
C59 Cu8 Cu3 144.3(3) . . ?
S3 Cu8 Cu3 52.56(9) . . ?
S9 Cu8 Cu3 90.57(11) . . ?
Cu9 Cu8 Cu3 91.82(7) . . ?
Cu12 Cu8 Cu3 111.61(9) . . ?
C59 Cu9 S4 122.4(3) . . ?
C59 Cu9 S11 116.2(3) . . ?
S4 Cu9 S11 109.90(13) . . ?
C59 Cu9 Cu8 50.0(3) . . ?
S4 Cu9 Cu8 95.63(10) . . ?
S11 Cu9 Cu8 153.52(11) . . ?
C59 Cu9 Cu12 51.6(3) . . ?
S4 Cu9 Cu12 154.03(12) . . ?
S11 Cu9 Cu12 92.98(10) . . ?
Cu8 Cu9 Cu12 60.59(6) . . ?
C59 Cu9 Cu1 142.8(3) . . ?
S4 Cu9 Cu1 53.59(10) . . ?
S11 Cu9 Cu1 96.73(11) . . ?
Cu8 Cu9 Cu1 92.78(7) . . ?
Cu12 Cu9 Cu1 113.29(9) . . ?
C55 Cu10 S8 118.0(4) . . ?
C55 Cu10 S12 118.6(4) . . ?
S8 Cu10 S12 107.23(13) . . ?
C55 Cu10 Cu4 49.8(3) . . ?
S8 Cu10 Cu4 155.66(11) . . ?
S12 Cu10 Cu4 96.76(10) . . ?
C55 Cu10 Cu5 51.7(4) . . ?
S8 Cu10 Cu5 97.00(10) . . ?
S12 Cu10 Cu5 154.78(11) . . ?
Cu4 Cu10 Cu5 58.70(6) . . ?
C55 Cu10 Cu12 141.9(4) . . ?
S8 Cu10 Cu12 98.57(10) . . ?
S12 Cu10 Cu12 53.19(10) . . ?
Cu4 Cu10 Cu12 92.40(7) . . ?
Cu5 Cu10 Cu12 117.11(8) . . ?
C55 Cu10 Cu11 142.6(4) . . ?
S8 Cu10 Cu11 50.12(9) . . ?
S12 Cu10 Cu11 98.14(11) . . ?
Cu4 Cu10 Cu11 123.31(8) . . ?
Cu5 Cu10 Cu11 91.93(7) . . ?
Cu12 Cu10 Cu11 56.87(6) . . ?
C63 Cu11 S8 115.3(3) . . ?
C63 Cu11 S10 118.4(3) . . ?
S8 Cu11 S10 112.37(13) . . ?
C63 Cu11 Cu7 47.8(3) . . ?
S8 Cu11 Cu7 151.60(11) . . ?
S10 Cu11 Cu7 95.87(11) . . ?
C63 Cu11 Cu6 51.9(3) . . ?
S8 Cu11 Cu6 94.00(10) . . ?
S10 Cu11 Cu6 152.13(11) . . ?
Cu7 Cu11 Cu6 57.64(6) . . ?
C63 Cu11 Cu12 141.5(3) . . ?
S8 Cu11 Cu12 100.10(11) . . ?
S10 Cu11 Cu12 54.46(10) . . ?
Cu7 Cu11 Cu12 93.78(7) . . ?
Cu6 Cu11 Cu12 113.95(8) . . ?
C63 Cu11 Cu10 137.1(3) . . ?
S8 Cu11 Cu10 49.92(9) . . ?
S10 Cu11 Cu10 103.26(11) . . ?
Cu7 Cu11 Cu10 122.27(7) . . ?
Cu6 Cu11 Cu10 86.52(6) . . ?
Cu12 Cu11 Cu10 58.81(6) . . ?
C59 Cu12 S12 112.4(3) . . ?
C59 Cu12 S10 110.4(3) . . ?
S12 Cu12 S10 109.25(13) . . ?
C59 Cu12 Cl2 104.3(3) . . ?
S12 Cu12 Cl2 109.39(12) . . ?
S10 Cu12 Cl2 110.95(12) . . ?
C59 Cu12 Cu8 48.7(3) . . ?
S12 Cu12 Cu8 153.82(11) . . ?
S10 Cu12 Cu8 95.73(11) . . ?
Cl2 Cu12 Cu8 66.72(8) . . ?
C59 Cu12 Cu9 50.5(3) . . ?
S12 Cu12 Cu9 96.19(10) . . ?
S10 Cu12 Cu9 153.55(12) . . ?
Cl2 Cu12 Cu9 65.07(8) . . ?
Cu8 Cu12 Cu9 58.15(6) . . ?
C59 Cu12 Cu11 144.1(3) . . ?
S12 Cu12 Cu11 103.41(11) . . ?
S10 Cu12 Cu11 53.10(9) . . ?
Cl2 Cu12 Cu11 63.63(8) . . ?
Cu8 Cu12 Cu11 97.71(8) . . ?
Cu9 Cu12 Cu11 128.59(10) . . ?
C59 Cu12 Cu10 142.8(3) . . ?
S12 Cu12 Cu10 52.16(10) . . ?
S10 Cu12 Cu10 106.79(11) . . ?
Cl2 Cu12 Cu10 61.86(7) . . ?
Cu8 Cu12 Cu10 128.29(10) . . ?
Cu9 Cu12 Cu10 94.33(8) . . ?
Cu11 Cu12 Cu10 64.31(6) . . ?
C1 N1 C2 121.5(11) . . ?
C1 N1 C6 122.9(11) . . ?
C2 N1 C6 115.6(9) . . ?
C10 N2 C11 122.9(10) . . ?
C10 N2 C15 121.3(9) . . ?
C11 N2 C15 115.8(9) . . ?
C19 N3 C24 122.6(11) . . ?
C19 N3 C20 121.8(10) . . ?
C24 N3 C20 115.5(10) . . ?
C28 N4 C33 123.4(12) . . ?
C28 N4 C29 120.3(11) . . ?
C33 N4 C29 115.7(11) . . ?
C37 N5 C38 122.8(14) . . ?
C37 N5 C42 122.9(15) . . ?
C38 N5 C42 114.0(12) . . ?
C46 N6 C47 120.6(17) . . ?
C46 N6 C51 124(2) . . ?
C47 N6 C51 115(2) . . ?
C46 N6B C51B 121.2(19) . . ?
C46 N6B C47B 123.8(18) . . ?
C51B N6B C47B 114(2) . . ?
C65 O1 C66 116.3(12) . . ?
C57 O3 C58 117.5(19) . . ?
C61 O6 C62 120.1(10) . . ?
F3 P1 F3 180.0 5_565 . ?
F3 P1 F1 91.9(13) 5_565 . ?
F3 P1 F1 88.1(13) . . ?
F3 P1 F1 88.1(13) 5_565 5_565 ?
F3 P1 F1 91.9(13) . 5_565 ?
F1 P1 F1 180.0 . 5_565 ?
F3 P1 F2 79.5(11) 5_565 . ?
F3 P1 F2 100.5(11) . . ?
F1 P1 F2 88.0(6) . . ?
F1 P1 F2 92.0(6) 5_565 . ?
F3 P1 F2 100.5(11) 5_565 5_565 ?
F3 P1 F2 79.5(11) . 5_565 ?
F1 P1 F2 92.0(6) . 5_565 ?
F1 P1 F2 88.0(6) 5_565 5_565 ?
F2 P1 F2 180.0(14) . 5_565 ?
C1 S1 Cu2 95.6(4) . . ?
C1 S1 Cu5 111.0(4) . . ?
Cu2 S1 Cu5 78.49(12) . . ?
C1 S2 Cu4 112.1(4) . . ?
C1 S2 Cu1 95.0(4) . . ?
Cu4 S2 Cu1 77.28(12) . . ?
C10 S3 Cu8 110.7(4) . . ?
C10 S3 Cu3 97.8(4) . . ?
Cu8 S3 Cu3 75.94(11) . . ?
C10 S4 Cu9 112.0(4) . . ?
C10 S4 Cu1 96.1(4) . . ?
Cu9 S4 Cu1 74.22(11) . . ?
C19 S5 Cu2 96.9(3) . . ?
C19 S5 Cu6 111.6(4) . . ?
Cu2 S5 Cu6 75.31(11) . . ?
C19 S6 Cu3 97.2(4) . . ?
C19 S6 Cu7 110.5(4) . . ?
Cu3 S6 Cu7 78.46(12) . . ?
C28 S7 Cu6 106.5(4) . . ?
C28 S7 Cu5 106.3(4) . . ?
Cu6 S7 Cu5 76.52(11) . . ?
C28 S8 Cu10 104.6(4) . . ?
C28 S8 Cu11 107.2(4) . . ?
Cu10 S8 Cu11 79.95(11) . . ?
C37 S9 Cu7 107.8(5) . . ?
C37 S9 Cu8 100.9(5) . . ?
Cu7 S9 Cu8 90.56(13) . . ?
C37 S10 Cu11 108.4(5) . . ?
C37 S10 Cu12 102.4(4) . . ?
Cu11 S10 Cu12 72.44(11) . . ?
C46 S11 Cu4 107.5(5) . . ?
C46 S11 Cu9 103.3(5) . . ?
Cu4 S11 Cu9 84.75(12) . . ?
C46 S12 Cu10 106.8(5) . . ?
C46 S12 Cu12 102.9(5) . . ?
Cu10 S12 Cu12 74.65(12) . . ?

_refine_diff_density_max         1.711
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_2b
_audit_block_doi                 10.5517/ccdc.csd.cc1yy2xw
_database_code_depnum_ccdc_archive 'CCDC 1815419'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H128 Cu12 N6 O8 S13'
_chemical_formula_weight         2409.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.1023(9)
_cell_length_b                   23.8001(11)
_cell_length_c                   24.5421(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11157.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.28

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             4936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.523
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125549
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.351
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19663
_reflns_number_gt                15675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.

SQUEEZE was used for removing residual densities in the 
void space.

# SQUEEZE RESULTS (Version = 150618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.015  0.007  0.853       439       128 ' '
   2 -0.016  0.507  0.647       440       128 ' '
   3  0.116  0.041  0.555        18         3 ' '
   4  0.485 -0.007  0.353       437       128 ' '
   5  0.515  0.493  0.147       439       128 ' '
   6  0.385  0.960  0.056        18         2 ' '
   7  0.615  0.460  0.444        17         2 ' '
   8  0.885  0.540  0.944        18         2 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    0    1    1     1.192
    0    1    2     1.867
_platon_squeeze_void_probe_radius        1.20
_platon_squeeze_details

TITL 1 in P2(1)2(1)2(1)
CELL   19.1023 23.8001 24.5421 90.00 90.00 90.00
SPGR P212121
# Solvent Accessible Volume =      1814
# Electrons Found in S.A.V. =       521
# Note: Atoms in Void are Labelled as Cxxx and Qxxx 
# for all Others
C101 0.042 0.554 0.635 !       1.65 eA-3
C102 0.590 0.938 0.304 !       1.62 eA-3
C103 0.601 0.900 0.337 !       1.60 eA-3
C104 0.960 0.040 0.820 !       1.60 eA-3
C105 0.886 0.062 0.830 !       1.59 eA-3
C106 1.006 0.570 0.656 !       1.58 eA-3
C107 0.532 0.913 0.382 !       1.56 eA-3
C108 0.541 0.975 0.358 !       1.50 eA-3
C109 0.388 0.413 0.204 !       1.49 eA-3
C110 0.423 0.417 0.141 !       1.47 eA-3
C111 0.439 0.446 0.172 !       1.46 eA-3
C112 0.918 0.048 0.847 !       1.45 eA-3
C113 0.050 0.578 0.670 !       1.44 eA-3
C114 0.108 0.882 0.822 !       1.44 eA-3
C115 0.881 0.070 0.763 !       1.42 eA-3
C116 0.619 0.947 0.289 !       1.40 eA-3
C117 0.471 0.493 0.178 !       1.37 eA-3
C118 0.470 0.436 0.204 !       1.36 eA-3
C119 1.004 0.561 0.619 !       1.35 eA-3
C120 0.022 0.601 0.572 !       1.33 eA-3
C121 0.573 0.625 0.147 !       1.28 eA-3
C122 0.489 0.944 0.319 !       1.28 eA-3
C123 0.494 0.369 0.070 !       1.28 eA-3
C124 0.510 0.382 0.054 !       1.25 eA-3
C125 0.463 0.375 0.112 !       1.21 eA-3
C126 0.941 0.975 0.852 !       1.16 eA-3
C127 0.983 0.493 0.617 !       1.14 eA-3
C128 0.982 0.460 0.648 !       1.13 eA-3
C129 1.008 0.525 0.626 !       1.13 eA-3
C130 0.950 0.400 0.618 !       1.12 eA-3
C131 0.158 0.874 0.827 !       1.12 eA-3
C132 0.513 0.038 0.367 !       1.09 eA-3
C133 0.101 0.922 0.804 !       1.09 eA-3
C134 0.996 0.970 0.822 !       1.09 eA-3
C135 0.489 0.905 0.414 !       1.09 eA-3
C136 0.884 0.007 0.805 !       1.08 eA-3
C137 0.397 0.094 0.351 !       1.07 eA-3
C138 0.021 0.102 0.873 !       1.07 eA-3
C139 0.942 0.429 0.656 !       1.07 eA-3
C140 0.866 0.029 0.845 !       1.04 eA-3
C141 0.529 0.014 0.398 !       1.04 eA-3
C142 0.411 0.404 0.243 !       1.03 eA-3
C143 0.517 0.905 0.451 !       1.03 eA-3
C144 0.566 0.554 0.119 !       1.00 eA-3
C145 0.575 0.574 0.079 !       0.99 eA-3
C146 0.445 0.436 0.256 !       0.97 eA-3
Q147 0.446 0.139 0.312 !       0.96 eA-3
Q148 0.140 0.939 0.804 !       0.96 eA-3
Q149 0.124 0.522 0.736 !       0.95 eA-3
C150 0.896 0.429 0.625 !       0.93 eA-3
Q151 0.537 0.415 0.033 !       0.93 eA-3
C152 0.134 0.609 0.678 !       0.92 eA-3
C153 0.508 0.062 0.326 !       0.91 eA-3
C154 0.619 0.585 0.062 !       0.91 eA-3
Q155 0.018 0.609 0.788 !       0.90 eA-3
Q156 0.665 0.951 0.345 !       0.89 eA-3
C157 0.616 0.588 0.108 !       0.89 eA-3
Q158 0.205 0.095 0.542 !       0.89 eA-3
C159 0.068 0.008 0.875 !       0.88 eA-3
C160 0.389 0.945 0.266 !       0.88 eA-3
C161 0.474 0.990 0.342 !       0.88 eA-3
Q162 0.354 0.147 0.334 !       0.87 eA-3
C163 0.699 0.617 0.031 !       0.87 eA-3
C164 0.977 0.842 0.914 !       0.87 eA-3
C165 0.988 0.429 0.609 !       0.87 eA-3
C166 0.969 0.391 0.570 !       0.86 eA-3
Q167 0.811 0.343 0.680 !       0.86 eA-3
C168 0.338 0.086 0.318 !       0.85 eA-3
C169 0.839 0.397 0.555 !       0.85 eA-3
Q170 0.452 0.403 0.251 !       0.84 eA-3
C171 0.491 0.930 0.448 !       0.83 eA-3
Q172 0.573 0.804 0.383 !       0.83 eA-3
Q173 0.933 0.204 0.854 !       0.83 eA-3
C174 0.708 0.610 0.076 !       0.82 eA-3
Q175 0.872 0.538 0.756 !       0.82 eA-3
C176 0.039 0.120 0.905 !       0.81 eA-3
C177 0.065 0.867 0.924 !       0.81 eA-3
Q178 0.571 0.025 0.295 !       0.80 eA-3
C179 0.957 0.578 0.679 !       0.80 eA-3
Q180 0.964 0.344 0.734 !       0.79 eA-3
C181 0.994 0.654 0.616 !       0.79 eA-3
C182 0.952 0.351 0.618 !       0.78 eA-3
C183 0.444 0.041 0.306 !       0.77 eA-3
Q184 0.509 0.890 0.189 !       0.77 eA-3
C185 0.168 0.592 0.718 !       0.77 eA-3
Q186 0.922 0.515 0.734 !       0.76 eA-3
C187 0.466 0.975 0.392 !       0.76 eA-3
Q188 0.731 0.437 0.452 !       0.76 eA-3
C189 0.445 0.921 0.390 !       0.75 eA-3
Q190 0.809 0.370 0.633 !       0.74 eA-3
Q191 0.916 0.945 0.854 !       0.74 eA-3
C192 0.507 0.390 0.180 !       0.74 eA-3
C193 0.596 0.611 0.046 !       0.74 eA-3
C194 0.464 0.058 0.302 !       0.73 eA-3
Q195 0.840 0.501 0.600 !       0.73 eA-3
C196 0.883 0.460 0.679 !       0.73 eA-3
Q197 0.875 0.553 0.788 !       0.73 eA-3
C198 0.896 0.999 0.852 !       0.72 eA-3
Q199 0.993 0.313 0.742 !       0.72 eA-3

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19663
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     581
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8091(5) 0.7695(4) 0.4875(3) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.8266(6) 0.7744(5) 0.5855(4) 0.093(3) Uani 1 1 d . . . . .
H2A H 0.826027 0.806127 0.610330 0.111 Uiso 1 1 calc R U . . .
H2B H 0.875044 0.766219 0.576559 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7941(7) 0.7242(6) 0.6127(4) 0.114(4) Uani 1 1 d D . . . .
H3A H 0.794614 0.692623 0.587710 0.137 Uiso 1 1 calc R U . . .
H3B H 0.745687 0.732495 0.621484 0.137 Uiso 1 1 calc R U . . .
C4 C 0.8329(9) 0.7080(7) 0.6647(5) 0.144(5) Uani 1 1 d D . . . .
H4A H 0.881810 0.701537 0.656139 0.173 Uiso 1 1 calc R U . . .
H4B H 0.830574 0.739055 0.690268 0.173 Uiso 1 1 calc R U . . .
C5 C 0.8033(14) 0.6561(8) 0.6915(7) 0.201(10) Uani 1 1 d D . . . .
H5A H 0.783415 0.631995 0.664223 0.302 Uiso 1 1 calc R U . . .
H5B H 0.767694 0.666749 0.717087 0.302 Uiso 1 1 calc R U . . .
H5C H 0.840034 0.636452 0.710261 0.302 Uiso 1 1 calc R U . . .
C6 C 0.7286(5) 0.8268(5) 0.5426(4) 0.093(3) Uani 1 1 d . . . . .
H6A H 0.707913 0.820401 0.578180 0.111 Uiso 1 1 calc R U . . .
H6B H 0.693446 0.817964 0.515345 0.111 Uiso 1 1 calc R U . . .
C7 C 0.7491(7) 0.8896(5) 0.5374(6) 0.118(4) Uani 1 1 d D . . . .
H7A H 0.783005 0.899196 0.565388 0.142 Uiso 1 1 calc R U . . .
H7B H 0.770507 0.896310 0.502168 0.142 Uiso 1 1 calc R U . . .
C8 C 0.6841(9) 0.9266(9) 0.5436(8) 0.177(7) Uani 1 1 d D . . . .
H8A H 0.651499 0.905939 0.566420 0.212 Uiso 1 1 calc R U . . .
H8B H 0.698256 0.959415 0.564254 0.212 Uiso 1 1 calc R U . . .
C9 C 0.643(2) 0.948(2) 0.4950(13) 0.39(2) Uani 1 1 d D U . . .
H9A H 0.604227 0.969977 0.507438 0.585 Uiso 1 1 calc R U . . .
H9B H 0.672779 0.970110 0.472321 0.585 Uiso 1 1 calc R U . . .
H9C H 0.625664 0.916226 0.474503 0.585 Uiso 1 1 calc R U . . .
C10 C 0.7490(6) 0.7481(5) 0.2216(4) 0.095(3) Uani 1 1 d . . . . .
C11 C 0.7177(11) 0.7314(11) 0.1244(6) 0.188(9) Uani 1 1 d . . . . .
H11A H 0.672940 0.726368 0.106386 0.226 Uiso 1 1 calc R U . . .
H11B H 0.737885 0.694559 0.130404 0.226 Uiso 1 1 calc R U . . .
C12 C 0.7665(19) 0.7658(15) 0.0872(8) 0.288(18) Uani 1 1 d D . . . .
H12A H 0.744797 0.800885 0.076365 0.346 Uiso 1 1 calc R U . . .
H12B H 0.810637 0.773770 0.105170 0.346 Uiso 1 1 calc R U . . .
C13 C 0.777(2) 0.7267(19) 0.0381(12) 0.47(4) Uani 1 1 d D . . . .
H13A H 0.787534 0.688760 0.049904 0.563 Uiso 1 1 calc R U . . .
H13B H 0.735533 0.726003 0.015318 0.563 Uiso 1 1 calc R U . . .
C14 C 0.839(2) 0.752(2) 0.0078(14) 0.47(4) Uani 1 1 d D . . . .
H14A H 0.848666 0.729993 -0.023858 0.710 Uiso 1 1 calc R U . . .
H14B H 0.827140 0.789829 -0.003064 0.710 Uiso 1 1 calc R U . . .
H14C H 0.878771 0.752851 0.031277 0.710 Uiso 1 1 calc R U . . .
C15 C 0.6443(11) 0.7968(11) 0.1830(8) 0.233(12) Uani 1 1 d D . . . .
H15A H 0.641145 0.819994 0.150614 0.280 Uiso 1 1 calc R U . . .
H15B H 0.649359 0.821357 0.214263 0.280 Uiso 1 1 calc R U . . .
C16 C 0.5771(11) 0.7620(13) 0.1889(12) 0.35(2) Uani 1 1 d D . . . .
H16A H 0.569341 0.737357 0.158074 0.420 Uiso 1 1 calc R U . . .
H16B H 0.576260 0.740472 0.222485 0.420 Uiso 1 1 calc R U . . .
C17 C 0.5258(14) 0.8110(14) 0.1901(14) 0.39(3) Uani 1 1 d D . . . .
H17A H 0.543329 0.840744 0.213419 0.465 Uiso 1 1 calc R U . . .
H17B H 0.519458 0.826089 0.153664 0.465 Uiso 1 1 calc R U . . .
C18 C 0.4576(17) 0.789(3) 0.2117(19) 0.60(6) Uani 1 1 d D . . . .
H18A H 0.423845 0.818707 0.212962 0.903 Uiso 1 1 calc R U . . .
H18B H 0.440781 0.759524 0.188216 0.903 Uiso 1 1 calc R U . . .
H18C H 0.464543 0.774112 0.247697 0.903 Uiso 1 1 calc R U . . .
C19 C 0.9585(5) 0.5880(3) 0.3368(4) 0.068(2) Uani 1 1 d . . . . .
C20 C 0.9172(5) 0.5021(4) 0.2941(4) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.926511 0.462740 0.301430 0.098 Uiso 1 1 calc R U . . .
H20B H 0.945919 0.513129 0.263289 0.098 Uiso 1 1 calc R U . . .
C21 C 0.8406(6) 0.5085(4) 0.2784(5) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.811291 0.494107 0.307526 0.123 Uiso 1 1 calc R U . . .
H21B H 0.829762 0.547976 0.273503 0.123 Uiso 1 1 calc R U . . .
C22 C 0.8250(9) 0.4771(6) 0.2265(8) 0.161(7) Uani 1 1 d D . . . .
H22A H 0.865515 0.480341 0.202904 0.194 Uiso 1 1 calc R U . . .
H22B H 0.819834 0.437608 0.235545 0.194 Uiso 1 1 calc R U . . .
C23 C 0.7617(13) 0.4946(13) 0.1944(11) 0.252(14) Uani 1 1 d D . . . .
H23A H 0.757646 0.471425 0.162462 0.378 Uiso 1 1 calc R U . . .
H23B H 0.720512 0.490261 0.216418 0.378 Uiso 1 1 calc R U . . .
H23C H 0.766380 0.533170 0.183643 0.378 Uiso 1 1 calc R U . . .
C24 C 0.9329(7) 0.5059(4) 0.3938(5) 0.100(3) Uani 1 1 d D . . . .
H24A H 0.891888 0.481928 0.392840 0.120 Uiso 1 1 calc R U . . .
H24B H 0.926743 0.532707 0.423186 0.120 Uiso 1 1 calc R U . . .
C25 C 0.9966(8) 0.4704(6) 0.4054(6) 0.149(6) Uani 1 1 d D . . . .
H25A H 1.036169 0.494689 0.412978 0.179 Uiso 1 1 calc R U . . .
H25B H 1.007758 0.448164 0.373427 0.179 Uiso 1 1 calc R U . . .
C26 C 0.9845(12) 0.4318(8) 0.4533(8) 0.208(10) Uani 1 1 d D . . . .
H26A H 0.941659 0.410789 0.447576 0.250 Uiso 1 1 calc R U . . .
H26B H 0.978795 0.454157 0.486066 0.250 Uiso 1 1 calc R U . . .
C27 C 1.0455(16) 0.3907(10) 0.4613(14) 0.33(2) Uani 1 1 d D . . . .
H27A H 1.035980 0.366888 0.492038 0.496 Uiso 1 1 calc R U . . .
H27B H 1.050738 0.367983 0.429212 0.496 Uiso 1 1 calc R U . . .
H27C H 1.087849 0.411322 0.467676 0.496 Uiso 1 1 calc R U . . .
C28 C 1.1053(4) 0.8177(4) 0.4413(4) 0.073(2) Uani 1 1 d . . . . .
C29 C 1.1382(6) 0.8164(4) 0.5378(4) 0.095(3) Uani 1 1 d . . . . .
H29A H 1.177152 0.833025 0.557382 0.114 Uiso 1 1 calc R U . . .
H29B H 1.148492 0.776834 0.532727 0.114 Uiso 1 1 calc R U . . .
C30 C 1.0712(7) 0.8220(6) 0.5730(5) 0.112(3) Uani 1 1 d . . . . .
H30A H 1.064963 0.860907 0.583727 0.135 Uiso 1 1 calc R U . . .
H30B H 1.030728 0.810801 0.551719 0.135 Uiso 1 1 calc R U . . .
C31 C 1.0764(10) 0.7869(12) 0.6213(7) 0.193(9) Uani 1 1 d D . . . .
H31A H 1.119408 0.795036 0.640747 0.232 Uiso 1 1 calc R U . . .
H31B H 1.076608 0.747534 0.611073 0.232 Uiso 1 1 calc R U . . .
C32 C 1.0146(16) 0.799(2) 0.6567(13) 0.37(3) Uani 1 1 d D . . . .
H32A H 1.016906 0.776458 0.688991 0.558 Uiso 1 1 calc R U . . .
H32B H 1.014966 0.838192 0.666768 0.558 Uiso 1 1 calc R U . . .
H32C H 0.972334 0.790875 0.637210 0.558 Uiso 1 1 calc R U . . .
C33 C 1.1575(6) 0.9020(5) 0.4852(5) 0.101(3) Uani 1 1 d . . . . .
H33A H 1.147595 0.918996 0.520278 0.121 Uiso 1 1 calc R U . . .
H33B H 1.133603 0.923563 0.457297 0.121 Uiso 1 1 calc R U . . .
C34 C 1.2368(8) 0.9026(6) 0.4746(8) 0.151(6) Uani 1 1 d D . . . .
H34A H 1.246711 0.886507 0.439056 0.181 Uiso 1 1 calc R U . . .
H34B H 1.260694 0.880231 0.501909 0.181 Uiso 1 1 calc R U . . .
C35 C 1.2632(12) 0.9640(7) 0.4768(12) 0.234(12) Uani 1 1 d D . . . .
H35A H 1.238538 0.987319 0.450687 0.281 Uiso 1 1 calc R U . . .
H35B H 1.257366 0.979725 0.512933 0.281 Uiso 1 1 calc R U . . .
C36 C 1.3397(11) 0.9590(16) 0.4622(17) 0.36(3) Uani 1 1 d D . . . .
H36A H 1.360842 0.995569 0.462505 0.543 Uiso 1 1 calc R U . . .
H36B H 1.362830 0.935311 0.488256 0.543 Uiso 1 1 calc R U . . .
H36C H 1.344146 0.942847 0.426487 0.543 Uiso 1 1 calc R U . . .
C37 C 1.0700(5) 0.7859(3) 0.1834(4) 0.071(2) Uani 1 1 d . . . . .
C38 C 1.1885(10) 0.8136(7) 0.1588(9) 0.204(11) Uani 1 1 d D . . . .
H38A H 1.182602 0.834902 0.192169 0.245 Uiso 1 1 calc R U . . .
H38B H 1.226644 0.787396 0.164419 0.245 Uiso 1 1 calc R U . . .
C39 C 1.2081(12) 0.8525(9) 0.1150(9) 0.237(12) Uani 1 1 d D . . . .
H39A H 1.171649 0.880217 0.108864 0.284 Uiso 1 1 calc R U . . .
H39B H 1.216885 0.832497 0.081259 0.284 Uiso 1 1 calc R U . . .
C40 C 1.2738(11) 0.8797(9) 0.1360(11) 0.229(12) Uani 1 1 d D . . . .
H40A H 1.271996 0.920067 0.130568 0.275 Uiso 1 1 calc R U . . .
H40B H 1.279385 0.872307 0.174653 0.275 Uiso 1 1 calc R U . . .
C41 C 1.333(2) 0.855(2) 0.105(2) 0.43(3) Uani 1 1 d D U . . .
H41A H 1.376466 0.871040 0.116757 0.644 Uiso 1 1 calc R U . . .
H41B H 1.334306 0.814913 0.110365 0.644 Uiso 1 1 calc R U . . .
H41C H 1.326954 0.862432 0.066503 0.644 Uiso 1 1 calc R U . . .
C42 C 1.1261(8) 0.7335(6) 0.1111(6) 0.145(6) Uani 1 1 d D . . . .
H42A H 1.107578 0.699912 0.128220 0.174 Uiso 1 1 calc R U . . .
H42B H 1.174716 0.726743 0.101858 0.174 Uiso 1 1 calc R U . . .
C43 C 1.0844(9) 0.7467(6) 0.0594(5) 0.171(7) Uani 1 1 d D . . . .
H43A H 1.036742 0.755638 0.069908 0.205 Uiso 1 1 calc R U . . .
H43B H 1.104261 0.780032 0.042776 0.205 Uiso 1 1 calc R U . . .
C44 C 1.0820(16) 0.7011(10) 0.0173(8) 0.280(17) Uani 1 1 d D . . . .
H44A H 1.069812 0.665937 0.034815 0.336 Uiso 1 1 calc R U . . .
H44B H 1.128212 0.696804 0.001422 0.336 Uiso 1 1 calc R U . . .
C45 C 1.029(2) 0.7128(13) -0.0282(10) 0.34(2) Uani 1 1 d D . . . .
H45A H 1.030146 0.682420 -0.053932 0.508 Uiso 1 1 calc R U . . .
H45B H 0.983364 0.716279 -0.012990 0.508 Uiso 1 1 calc R U . . .
H45C H 1.041784 0.747158 -0.046396 0.508 Uiso 1 1 calc R U . . .
C46 C 0.8863(5) 0.9600(4) 0.3371(3) 0.069(2) Uani 1 1 d . . . . .
C47 C 0.9395(7) 1.0526(4) 0.3528(5) 0.111(3) Uani 1 1 d D . . . .
H47A H 0.921078 1.090588 0.353048 0.133 Uiso 1 1 calc R U . . .
H47B H 0.964201 1.047217 0.318623 0.133 Uiso 1 1 calc R U . . .
C48 C 0.9906(7) 1.0460(6) 0.3994(6) 0.125(4) Uani 1 1 d D . . . .
H48A H 1.009987 1.008325 0.399217 0.150 Uiso 1 1 calc R U . . .
H48B H 0.966665 1.051765 0.433783 0.150 Uiso 1 1 calc R U . . .
C49 C 1.0485(9) 1.0887(6) 0.3929(9) 0.159(6) Uani 1 1 d D . . . .
H49A H 1.030117 1.126631 0.394797 0.190 Uiso 1 1 calc R U . . .
H49B H 1.072363 1.083821 0.358310 0.190 Uiso 1 1 calc R U . . .
C50 C 1.0982(16) 1.0770(15) 0.4407(12) 0.285(15) Uani 1 1 d D U . . .
H50A H 1.136847 1.102767 0.439317 0.428 Uiso 1 1 calc R U . . .
H50B H 1.073491 1.081708 0.474407 0.428 Uiso 1 1 calc R U . . .
H50C H 1.115451 1.039188 0.438168 0.428 Uiso 1 1 calc R U . . .
C51 C 0.8238(8) 1.0270(6) 0.3977(9) 0.181(8) Uani 1 1 d D . . . .
H51A H 0.803506 0.993034 0.412876 0.217 Uiso 1 1 calc R U . . .
H51B H 0.844500 1.048409 0.427157 0.217 Uiso 1 1 calc R U . . .
C52 C 0.7683(12) 1.0609(11) 0.3704(9) 0.212(9) Uani 1 1 d D U . . .
H52A H 0.742093 1.038146 0.344697 0.255 Uiso 1 1 calc R U . . .
H52B H 0.788559 1.092583 0.351151 0.255 Uiso 1 1 calc R U . . .
C53 C 0.7205(14) 1.0812(13) 0.4177(10) 0.235(10) Uani 1 1 d D U . . .
H53A H 0.698245 1.049153 0.434913 0.282 Uiso 1 1 calc R U . . .
H53B H 0.748478 1.100429 0.444944 0.282 Uiso 1 1 calc R U . . .
C54 C 0.6650(17) 1.1209(14) 0.3954(14) 0.303(16) Uani 1 1 d D U . . .
H54A H 0.635506 1.133409 0.424670 0.455 Uiso 1 1 calc R U . . .
H54B H 0.687300 1.152687 0.378783 0.455 Uiso 1 1 calc R U . . .
H54C H 0.637200 1.101546 0.368779 0.455 Uiso 1 1 calc R U . . .
C55 C 0.8032(5) 0.6575(4) 0.3561(3) 0.069(2) Uani 1 1 d . . . . .
C56 C 0.7632(6) 0.6229(4) 0.3534(4) 0.088(3) Uani 1 1 d D . . . .
C57 C 0.7140(10) 0.5760(7) 0.3594(7) 0.165(5) Uani 1 1 d D U . . .
C58 C 0.5975(15) 0.5533(17) 0.3060(15) 0.312(14) Uani 1 1 d D U . . .
H58A H 0.611086 0.522460 0.282334 0.374 Uiso 1 1 calc R U . . .
H58B H 0.573368 0.579755 0.282592 0.374 Uiso 1 1 calc R U . . .
C59 C 0.5386(14) 0.528(2) 0.3410(16) 0.45(3) Uani 1 1 d D U . . .
H59A H 0.502858 0.513039 0.317670 0.672 Uiso 1 1 calc R U . . .
H59B H 0.557239 0.498633 0.363425 0.672 Uiso 1 1 calc R U . . .
H59C H 0.518900 0.556871 0.363687 0.672 Uiso 1 1 calc R U . . .
C60 C 1.1080(5) 0.7133(4) 0.3055(4) 0.080(2) Uani 1 1 d . . . . .
C61 C 1.1620(5) 0.6951(4) 0.2873(4) 0.082(2) Uani 1 1 d . . . . .
C62 C 1.2211(7) 0.6753(6) 0.2595(7) 0.117(4) Uani 1 1 d . . . . .
C63 C 1.3312(9) 0.6368(12) 0.2615(10) 0.238(13) Uani 1 1 d D . . . .
H63A H 1.362885 0.668674 0.261150 0.286 Uiso 1 1 calc R U . . .
H63B H 1.318995 0.628682 0.223981 0.286 Uiso 1 1 calc R U . . .
C64 C 1.3702(18) 0.5869(17) 0.2841(19) 0.40(3) Uani 1 1 d D . . . .
H64A H 1.410864 0.579817 0.262222 0.605 Uiso 1 1 calc R U . . .
H64B H 1.384268 0.594683 0.320907 0.605 Uiso 1 1 calc R U . . .
H64C H 1.340229 0.554555 0.283611 0.605 Uiso 1 1 calc R U . . .
C65 C 0.9365(4) 0.8694(3) 0.4475(3) 0.0602(17) Uani 1 1 d . . . . .
C66 C 0.9370(5) 0.9004(5) 0.4843(4) 0.085(3) Uani 1 1 d . . . . .
C67 C 0.9523(13) 0.9404(10) 0.5299(8) 0.214(9) Uani 1 1 d D U . . .
C68 C 0.8983(18) 1.0187(10) 0.5737(9) 0.281(18) Uani 1 1 d D . . . .
H68A H 0.942542 1.038699 0.573949 0.338 Uiso 1 1 calc R U . . .
H68B H 0.893902 0.998585 0.607912 0.338 Uiso 1 1 calc R U . . .
C69 C 0.838(3) 1.0606(18) 0.568(3) 0.57(5) Uani 1 1 d D . . . .
H69A H 0.839152 1.086630 0.597845 0.862 Uiso 1 1 calc R U . . .
H69B H 0.842827 1.080750 0.534287 0.862 Uiso 1 1 calc R U . . .
H69C H 0.794304 1.040733 0.568168 0.862 Uiso 1 1 calc R U . . .
C70 C 0.8751(5) 0.8519(4) 0.2072(4) 0.080(2) Uani 1 1 d . . . . .
C71 C 0.8413(7) 0.8806(5) 0.1777(5) 0.106(4) Uani 1 1 d . . . . .
C72 C 0.8024(12) 0.9186(8) 0.1422(9) 0.177(9) Uani 1 1 d . . . . .
C73 C 0.8401(16) 0.9930(9) 0.2018(9) 0.222(12) Uani 1 1 d D . . . .
H73A H 0.886966 0.977358 0.202954 0.267 Uiso 1 1 calc R U . . .
H73B H 0.814819 0.978566 0.233082 0.267 Uiso 1 1 calc R U . . .
C74 C 0.8455(17) 1.0559(9) 0.2072(15) 0.259(15) Uani 1 1 d D . . . .
H74A H 0.804746 1.069976 0.225619 0.388 Uiso 1 1 calc R U . . .
H74B H 0.848628 1.072519 0.171697 0.388 Uiso 1 1 calc R U . . .
H74C H 0.886549 1.065250 0.227905 0.388 Uiso 1 1 calc R U . . .
Cu1 Cu 0.79339(6) 0.74607(5) 0.35352(4) 0.0754(3) Uani 1 1 d . . . . .
Cu2 Cu 0.85399(6) 0.84866(5) 0.39676(5) 0.0789(3) Uani 1 1 d . . . . .
Cu3 Cu 0.83392(7) 0.83642(5) 0.28911(5) 0.0881(3) Uani 1 1 d . . . . .
Cu4 Cu 0.88688(6) 0.68412(5) 0.40019(5) 0.0764(3) Uani 1 1 d . . . . .
Cu5 Cu 0.95328(6) 0.78164(4) 0.43197(5) 0.0775(3) Uani 1 1 d . . . . .
Cu6 Cu 0.98868(6) 0.86843(5) 0.37265(5) 0.0774(3) Uani 1 1 d . . . . .
Cu7 Cu 0.95936(6) 0.85820(5) 0.25974(5) 0.0787(3) Uani 1 1 d . . . . .
Cu8 Cu 0.90573(6) 0.77059(5) 0.21676(5) 0.0803(3) Uani 1 1 d . . . . .
Cu9 Cu 0.86952(6) 0.68508(5) 0.29206(4) 0.0767(3) Uani 1 1 d . . . . .
Cu10 Cu 1.04409(6) 0.70645(4) 0.37161(4) 0.0723(3) Uani 1 1 d . . . . .
Cu11 Cu 1.06622(7) 0.79420(4) 0.31307(4) 0.0757(3) Uani 1 1 d . . . . .
Cu12 Cu 1.00620(6) 0.70511(5) 0.27196(4) 0.0742(3) Uani 1 1 d . . . . .
N1 N 0.7884(4) 0.7890(3) 0.5356(3) 0.0735(18) Uani 1 1 d . . . . .
N2 N 0.7059(6) 0.7597(6) 0.1789(4) 0.138(4) Uani 1 1 d . . . . .
N3 N 0.9384(4) 0.5360(3) 0.3427(3) 0.0716(17) Uani 1 1 d . . . . .
N4 N 1.1324(4) 0.8432(3) 0.4846(3) 0.083(2) Uani 1 1 d . . . . .
N5 N 1.1211(6) 0.7801(4) 0.1480(4) 0.116(4) Uani 1 1 d D . . . .
N6 N 0.8797(5) 1.0117(3) 0.3558(4) 0.100(3) Uani 1 1 d . . . . .
O1 O 0.6642(10) 0.5815(8) 0.3181(9) 0.240(7) Uani 1 1 d D U . . .
O2 O 0.7247(12) 0.5341(8) 0.3935(9) 0.261(9) Uani 1 1 d D U . . .
O3 O 1.2680(5) 0.6535(6) 0.2898(5) 0.156(4) Uani 1 1 d D . . . .
O4 O 1.2309(8) 0.6793(7) 0.2130(6) 0.205(7) Uani 1 1 d . . . . .
O5 O 0.8969(8) 0.9789(5) 0.5283(5) 0.179(5) Uani 1 1 d D . . . .
O6 O 0.9356(14) 0.9114(8) 0.5793(6) 0.287(12) Uani 1 1 d . . . . .
O7 O 0.8063(9) 0.9735(5) 0.1535(7) 0.209(7) Uani 1 1 d D . . . .
O8 O 0.7746(15) 0.9025(7) 0.1018(9) 0.331(17) Uani 1 1 d . . . . .
S1 S 0.87960(13) 0.72443(10) 0.48355(8) 0.0722(5) Uani 1 1 d . . . . .
S2 S 0.76440(11) 0.79465(10) 0.42985(8) 0.0683(5) Uani 1 1 d . . . . .
S3 S 0.81748(13) 0.70453(11) 0.21107(9) 0.0767(6) Uani 1 1 d . . . . .
S4 S 0.73146(12) 0.78345(11) 0.28217(10) 0.0779(6) Uani 1 1 d . . . . .
S5 S 0.98447(12) 0.62613(8) 0.39429(9) 0.0690(5) Uani 1 1 d . . . . .
S6 S 0.95715(12) 0.61826(8) 0.27238(8) 0.0667(5) Uani 1 1 d . . . . .
S7 S 1.06690(12) 0.75211(9) 0.45094(9) 0.0708(5) Uani 1 1 d . . . . .
S8 S 1.10729(11) 0.85239(9) 0.37935(10) 0.0704(5) Uani 1 1 d . . . . .
S9 S 1.00545(14) 0.73509(10) 0.18101(8) 0.0756(6) Uani 1 1 d . . . . .
S10 S 1.07047(13) 0.84105(9) 0.22837(9) 0.0725(6) Uani 1 1 d . . . . .
S11 S 0.96613(12) 0.93881(8) 0.31086(9) 0.0710(5) Uani 1 1 d . . . . .
S12 S 0.81315(12) 0.91702(10) 0.33921(10) 0.0758(6) Uani 1 1 d . . . . .
S13 S 0.93047(9) 0.77387(7) 0.32937(7) 0.0503(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(11) . ?
C1 S1 1.724(10) . ?
C1 S2 1.757(10) . ?
C2 N1 1.467(13) . ?
C2 C3 1.505(15) . ?
C3 C4 1.525(12) . ?
C4 C5 1.509(12) . ?
C6 N1 1.464(14) . ?
C6 C7 1.553(16) . ?
C7 C8 1.529(12) . ?
C8 C9 1.515(13) . ?
C10 N2 1.361(14) . ?
C10 S3 1.689(13) . ?
C10 S4 1.741(12) . ?
C11 N2 1.51(2) . ?
C11 C12 1.54(4) . ?
C12 C13 1.535(14) . ?
C13 C14 1.517(14) . ?
C15 N2 1.47(2) . ?
C15 C16 1.533(14) . ?
C16 C17 1.523(14) . ?
C17 C18 1.503(14) . ?
C19 N3 1.305(11) . ?
C19 S6 1.736(9) . ?
C19 S5 1.750(9) . ?
C20 N3 1.497(12) . ?
C20 C21 1.520(16) . ?
C21 C22 1.507(19) . ?
C22 C23 1.503(13) . ?
C24 N3 1.448(13) . ?
C24 C25 1.507(12) . ?
C25 C26 1.510(12) . ?
C26 C27 1.534(13) . ?
C28 N4 1.327(11) . ?
C28 S8 1.730(10) . ?
C28 S7 1.742(10) . ?
C29 N4 1.459(14) . ?
C29 C30 1.549(19) . ?
C30 C31 1.45(2) . ?
C31 C32 1.494(13) . ?
C33 N4 1.481(14) . ?
C33 C34 1.54(2) . ?
C34 C35 1.547(12) . ?
C35 C36 1.509(14) . ?
C37 N5 1.314(12) . ?
C37 S10 1.715(8) . ?
C37 S9 1.727(9) . ?
C38 C39 1.467(13) . ?
C38 N5 1.537(19) . ?
C39 C40 1.504(13) . ?
C40 C41 1.495(14) . ?
C42 N5 1.435(15) . ?
C42 C43 1.530(13) . ?
C43 C44 1.500(12) . ?
C44 C45 1.527(14) . ?
C46 N6 1.321(12) . ?
C46 S11 1.730(9) . ?
C46 S12 1.732(10) . ?
C47 N6 1.502(15) . ?
C47 C48 1.511(12) . ?
C48 C49 1.511(12) . ?
C49 C50 1.535(13) . ?
C51 C52 1.491(13) . ?
C51 N6 1.526(19) . ?
C52 C53 1.555(13) . ?
C53 C54 1.522(13) . ?
C55 C56 1.126(12) . ?
C55 Cu4 2.031(9) . ?
C55 Cu1 2.116(9) . ?
C55 Cu9 2.124(9) . ?
C56 C57 1.467(12) . ?
C57 O2 1.32(2) . ?
C57 O1 1.396(13) . ?
C58 O1 1.470(13) . ?
C58 C59 1.538(14) . ?
C60 C61 1.206(13) . ?
C60 Cu10 2.036(10) . ?
C60 Cu11 2.091(9) . ?
C60 Cu12 2.120(10) . ?
C61 C62 1.400(16) . ?
C62 O4 1.160(19) . ?
C62 O3 1.275(19) . ?
C63 O3 1.448(12) . ?
C63 C64 1.507(14) . ?
C65 C66 1.166(12) . ?
C65 Cu2 2.067(8) . ?
C65 Cu6 2.090(8) . ?
C65 Cu5 2.148(8) . ?
C66 C67 1.50(2) . ?
C67 O5 1.400(12) . ?
C67 O6 1.43(3) . ?
C68 O5 1.463(12) . ?
C68 C69 1.529(14) . ?
C70 C71 1.187(14) . ?
C70 Cu8 2.035(10) . ?
C70 Cu7 2.068(9) . ?
C70 Cu3 2.189(10) . ?
C71 C72 1.459(19) . ?
C72 O8 1.19(2) . ?
C72 O7 1.34(2) . ?
C73 O7 1.427(12) . ?
C73 C74 1.506(13) . ?
Cu1 S2 2.270(2) . ?
Cu1 S4 2.293(3) . ?
Cu1 Cu9 2.5490(15) . ?
Cu1 Cu4 2.5835(16) . ?
Cu1 S13 2.765(2) . ?
Cu1 Cu3 2.7789(17) . ?
Cu1 Cu2 2.9030(16) . ?
Cu2 S2 2.289(2) . ?
Cu2 S12 2.291(3) . ?
Cu2 Cu5 2.6246(16) . ?
Cu2 Cu6 2.6817(16) . ?
Cu2 Cu3 2.6854(17) . ?
Cu3 S12 2.313(3) . ?
Cu3 S4 2.334(3) . ?
Cu3 Cu7 2.5553(17) . ?
Cu3 S13 2.568(2) . ?
Cu3 Cu8 2.7368(17) . ?
Cu4 S1 2.264(2) . ?
Cu4 S5 2.324(2) . ?
Cu4 Cu9 2.6744(15) . ?
Cu4 Cu5 2.7575(15) . ?
Cu5 S7 2.328(2) . ?
Cu5 S1 2.332(2) . ?
Cu5 S13 2.562(2) . ?
Cu5 Cu6 2.6161(15) . ?
Cu5 Cu10 2.8994(15) . ?
Cu6 S11 2.300(2) . ?
Cu6 S8 2.303(2) . ?
Cu6 S13 2.726(2) . ?
Cu6 Cu11 2.7301(15) . ?
Cu6 Cu7 2.8376(16) . ?
Cu7 S10 2.294(3) . ?
Cu7 S11 2.296(2) . ?
Cu7 Cu8 2.5515(16) . ?
Cu7 S13 2.693(2) . ?
Cu7 Cu11 2.8637(17) . ?
Cu8 S9 2.261(3) . ?
Cu8 S3 2.309(3) . ?
Cu8 S13 2.805(2) . ?
Cu8 Cu12 2.8191(16) . ?
Cu8 Cu9 2.8347(17) . ?
Cu9 S3 2.270(2) . ?
Cu9 S6 2.359(2) . ?
Cu9 S13 2.581(2) . ?
Cu9 Cu12 2.6995(16) . ?
Cu10 S7 2.272(2) . ?
Cu10 S5 2.294(2) . ?
Cu10 Cu12 2.5507(15) . ?
Cu10 Cu11 2.5699(15) . ?
Cu11 S8 2.276(2) . ?
Cu11 S10 2.360(3) . ?
Cu11 Cu12 2.6132(15) . ?
Cu11 S13 2.668(2) . ?
Cu12 S6 2.269(2) . ?
Cu12 S9 2.343(2) . ?
Cu12 S13 2.600(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S1 120.0(7) . . ?
N1 C1 S2 116.8(7) . . ?
S1 C1 S2 123.1(5) . . ?
N1 C2 C3 110.6(8) . . ?
C2 C3 C4 111.8(10) . . ?
C5 C4 C3 112.9(13) . . ?
N1 C6 C7 112.6(8) . . ?
C8 C7 C6 109.9(13) . . ?
C9 C8 C7 122(2) . . ?
N2 C10 S3 118.4(9) . . ?
N2 C10 S4 116.2(9) . . ?
S3 C10 S4 125.2(6) . . ?
N2 C11 C12 112(2) . . ?
C13 C12 C11 103(3) . . ?
C14 C13 C12 104(3) . . ?
N2 C15 C16 110.7(18) . . ?
C17 C16 C15 97.3(19) . . ?
C18 C17 C16 107(3) . . ?
N3 C19 S6 119.4(7) . . ?
N3 C19 S5 119.0(7) . . ?
S6 C19 S5 121.6(5) . . ?
N3 C20 C21 114.1(8) . . ?
C22 C21 C20 110.7(11) . . ?
C23 C22 C21 117.7(16) . . ?
N3 C24 C25 112.4(10) . . ?
C24 C25 C26 111.4(13) . . ?
C25 C26 C27 111.9(17) . . ?
N4 C28 S8 118.5(7) . . ?
N4 C28 S7 117.7(8) . . ?
S8 C28 S7 123.8(5) . . ?
N4 C29 C30 113.5(8) . . ?
C31 C30 C29 110.4(12) . . ?
C30 C31 C32 108(2) . . ?
N4 C33 C34 109.1(10) . . ?
C33 C34 C35 108.9(14) . . ?
C36 C35 C34 103.5(19) . . ?
N5 C37 S10 120.1(7) . . ?
N5 C37 S9 115.8(7) . . ?
S10 C37 S9 124.2(5) . . ?
C39 C38 N5 114.6(17) . . ?
C38 C39 C40 103.5(12) . . ?
C41 C40 C39 107(2) . . ?
N5 C42 C43 109.3(12) . . ?
C44 C43 C42 116.1(17) . . ?
C43 C44 C45 113(2) . . ?
N6 C46 S11 119.0(7) . . ?
N6 C46 S12 117.6(7) . . ?
S11 C46 S12 123.4(5) . . ?
N6 C47 C48 112.6(10) . . ?
C47 C48 C49 108.8(12) . . ?
C48 C49 C50 104.5(17) . . ?
C52 C51 N6 108.9(17) . . ?
C51 C52 C53 104.4(17) . . ?
C54 C53 C52 109(2) . . ?
C56 C55 Cu4 142.6(9) . . ?
C56 C55 Cu1 131.9(8) . . ?
Cu4 C55 Cu1 77.0(3) . . ?
C56 C55 Cu9 125.9(8) . . ?
Cu4 C55 Cu9 80.1(3) . . ?
Cu1 C55 Cu9 73.9(3) . . ?
C55 C56 C57 170.4(14) . . ?
O2 C57 O1 129.6(16) . . ?
O2 C57 C56 122.7(18) . . ?
O1 C57 C56 107.0(15) . . ?
O1 C58 C59 134(3) . . ?
C61 C60 Cu10 141.2(9) . . ?
C61 C60 Cu11 133.6(8) . . ?
Cu10 C60 Cu11 77.0(3) . . ?
C61 C60 Cu12 127.4(8) . . ?
Cu10 C60 Cu12 75.7(3) . . ?
Cu11 C60 Cu12 76.7(3) . . ?
C60 C61 C62 172.6(13) . . ?
O4 C62 O3 119.5(13) . . ?
O4 C62 C61 125.6(16) . . ?
O3 C62 C61 114.8(13) . . ?
O3 C63 C64 117(2) . . ?
C66 C65 Cu2 128.6(7) . . ?
C66 C65 Cu6 133.1(8) . . ?
Cu2 C65 Cu6 80.3(3) . . ?
C66 C65 Cu5 138.7(7) . . ?
Cu2 C65 Cu5 77.0(3) . . ?
Cu6 C65 Cu5 76.2(3) . . ?
C65 C66 C67 169.2(14) . . ?
O5 C67 O6 99.8(18) . . ?
O5 C67 C66 104.4(13) . . ?
O6 C67 C66 106(2) . . ?
O5 C68 C69 110(3) . . ?
C71 C70 Cu8 140.7(9) . . ?
C71 C70 Cu7 139.6(10) . . ?
Cu8 C70 Cu7 76.9(3) . . ?
C71 C70 Cu3 117.6(9) . . ?
Cu8 C70 Cu3 80.7(4) . . ?
Cu7 C70 Cu3 73.7(3) . . ?
C70 C71 C72 176.8(15) . . ?
O8 C72 O7 120.9(16) . . ?
O8 C72 C71 121.8(18) . . ?
O7 C72 C71 116.9(15) . . ?
O7 C73 C74 115(2) . . ?
C55 Cu1 S2 120.2(2) . . ?
C55 Cu1 S4 117.1(2) . . ?
S2 Cu1 S4 107.86(10) . . ?
C55 Cu1 Cu9 53.2(2) . . ?
S2 Cu1 Cu9 156.58(8) . . ?
S4 Cu1 Cu9 93.64(7) . . ?
C55 Cu1 Cu4 50.0(2) . . ?
S2 Cu1 Cu4 95.36(7) . . ?
S4 Cu1 Cu4 156.44(8) . . ?
Cu9 Cu1 Cu4 62.80(4) . . ?
C55 Cu1 S13 99.3(2) . . ?
S2 Cu1 S13 106.62(8) . . ?
S4 Cu1 S13 103.42(8) . . ?
Cu9 Cu1 S13 57.94(5) . . ?
Cu4 Cu1 S13 64.98(5) . . ?
C55 Cu1 Cu3 139.7(2) . . ?
S2 Cu1 Cu3 98.24(7) . . ?
S4 Cu1 Cu3 53.78(7) . . ?
Cu9 Cu1 Cu3 86.85(5) . . ?
Cu4 Cu1 Cu3 120.08(6) . . ?
S13 Cu1 Cu3 55.18(5) . . ?
C55 Cu1 Cu2 142.3(2) . . ?
S2 Cu1 Cu2 50.75(6) . . ?
S4 Cu1 Cu2 99.12(8) . . ?
Cu9 Cu1 Cu2 117.89(6) . . ?
Cu4 Cu1 Cu2 92.42(5) . . ?
S13 Cu1 Cu2 59.96(5) . . ?
Cu3 Cu1 Cu2 56.36(4) . . ?
C65 Cu2 S2 119.4(2) . . ?
C65 Cu2 S12 117.4(2) . . ?
S2 Cu2 S12 111.28(10) . . ?
C65 Cu2 Cu5 52.9(2) . . ?
S2 Cu2 Cu5 94.71(7) . . ?
S12 Cu2 Cu5 151.71(8) . . ?
C65 Cu2 Cu6 50.2(2) . . ?
S2 Cu2 Cu6 153.39(8) . . ?
S12 Cu2 Cu6 93.79(7) . . ?
Cu5 Cu2 Cu6 59.07(4) . . ?
C65 Cu2 Cu3 136.6(2) . . ?
S2 Cu2 Cu3 100.45(7) . . ?
S12 Cu2 Cu3 54.69(7) . . ?
Cu5 Cu2 Cu3 111.17(6) . . ?
Cu6 Cu2 Cu3 86.50(5) . . ?
C65 Cu2 Cu1 136.5(2) . . ?
S2 Cu2 Cu1 50.16(6) . . ?
S12 Cu2 Cu1 103.66(8) . . ?
Cu5 Cu2 Cu1 84.11(5) . . ?
Cu6 Cu2 Cu1 116.71(6) . . ?
Cu3 Cu2 Cu1 59.49(4) . . ?
C70 Cu3 S12 114.2(3) . . ?
C70 Cu3 S4 109.0(3) . . ?
S12 Cu3 S4 110.05(10) . . ?
C70 Cu3 Cu7 51.0(2) . . ?
S12 Cu3 Cu7 98.20(8) . . ?
S4 Cu3 Cu7 151.07(9) . . ?
C70 Cu3 S13 101.1(3) . . ?
S12 Cu3 S13 113.54(9) . . ?
S4 Cu3 S13 108.49(9) . . ?
Cu7 Cu3 S13 63.43(6) . . ?
C70 Cu3 Cu2 146.5(3) . . ?
S12 Cu3 Cu2 53.95(7) . . ?
S4 Cu3 Cu2 104.48(8) . . ?
Cu7 Cu3 Cu2 96.99(6) . . ?
S13 Cu3 Cu2 65.28(6) . . ?
C70 Cu3 Cu8 47.2(3) . . ?
S12 Cu3 Cu8 154.93(8) . . ?
S4 Cu3 Cu8 93.65(8) . . ?
Cu7 Cu3 Cu8 57.53(4) . . ?
S13 Cu3 Cu8 63.75(5) . . ?
Cu2 Cu3 Cu8 128.97(7) . . ?
C70 Cu3 Cu1 138.8(3) . . ?
S12 Cu3 Cu1 106.95(8) . . ?
S4 Cu3 Cu1 52.41(7) . . ?
Cu7 Cu3 Cu1 125.36(7) . . ?
S13 Cu3 Cu1 62.13(6) . . ?
Cu2 Cu3 Cu1 64.15(4) . . ?
Cu8 Cu3 Cu1 93.77(5) . . ?
C55 Cu4 S1 124.4(2) . . ?
C55 Cu4 S5 114.4(2) . . ?
S1 Cu4 S5 110.93(9) . . ?
C55 Cu4 Cu1 53.0(3) . . ?
S1 Cu4 Cu1 96.68(8) . . ?
S5 Cu4 Cu1 149.97(8) . . ?
C55 Cu4 Cu9 51.5(2) . . ?
S1 Cu4 Cu9 152.31(8) . . ?
S5 Cu4 Cu9 92.44(7) . . ?
Cu1 Cu4 Cu9 57.97(4) . . ?
C55 Cu4 Cu5 140.8(3) . . ?
S1 Cu4 Cu5 54.26(7) . . ?
S5 Cu4 Cu5 98.55(7) . . ?
Cu1 Cu4 Cu5 87.88(5) . . ?
Cu9 Cu4 Cu5 109.30(6) . . ?
C65 Cu5 S7 113.4(2) . . ?
C65 Cu5 S1 112.4(2) . . ?
S7 Cu5 S1 106.13(10) . . ?
C65 Cu5 S13 102.6(2) . . ?
S7 Cu5 S13 109.46(8) . . ?
S1 Cu5 S13 112.88(8) . . ?
C65 Cu5 Cu6 50.9(2) . . ?
S7 Cu5 Cu6 96.24(7) . . ?
S1 Cu5 Cu6 156.81(8) . . ?
S13 Cu5 Cu6 63.51(6) . . ?
C65 Cu5 Cu2 50.1(2) . . ?
S7 Cu5 Cu2 157.35(8) . . ?
S1 Cu5 Cu2 95.59(7) . . ?
S13 Cu5 Cu2 66.26(6) . . ?
Cu6 Cu5 Cu2 61.56(4) . . ?
C65 Cu5 Cu4 143.1(2) . . ?
S7 Cu5 Cu4 103.37(7) . . ?
S1 Cu5 Cu4 52.01(6) . . ?
S13 Cu5 Cu4 65.36(5) . . ?
Cu6 Cu5 Cu4 128.76(6) . . ?
Cu2 Cu5 Cu4 94.93(5) . . ?
C65 Cu5 Cu10 141.3(2) . . ?
S7 Cu5 Cu10 50.07(6) . . ?
S1 Cu5 Cu10 106.15(7) . . ?
S13 Cu5 Cu10 63.58(5) . . ?
Cu6 Cu5 Cu10 92.77(5) . . ?
Cu2 Cu5 Cu10 129.73(6) . . ?
Cu4 Cu5 Cu10 67.12(4) . . ?
C65 Cu6 S11 118.8(2) . . ?
C65 Cu6 S8 114.1(2) . . ?
S11 Cu6 S8 110.61(10) . . ?
C65 Cu6 Cu5 52.9(2) . . ?
S11 Cu6 Cu5 153.31(8) . . ?
S8 Cu6 Cu5 94.80(7) . . ?
C65 Cu6 Cu2 49.5(2) . . ?
S11 Cu6 Cu2 95.37(7) . . ?
S8 Cu6 Cu2 154.01(8) . . ?
Cu5 Cu6 Cu2 59.38(4) . . ?
C65 Cu6 S13 99.0(2) . . ?
S11 Cu6 S13 105.54(8) . . ?
S8 Cu6 S13 106.99(8) . . ?
Cu5 Cu6 S13 57.28(5) . . ?
Cu2 Cu6 S13 63.23(5) . . ?
C65 Cu6 Cu11 137.5(2) . . ?
S11 Cu6 Cu11 102.69(7) . . ?
S8 Cu6 Cu11 52.94(6) . . ?
Cu5 Cu6 Cu11 85.83(5) . . ?
Cu2 Cu6 Cu11 121.68(6) . . ?
S13 Cu6 Cu11 58.55(5) . . ?
C65 Cu6 Cu7 139.9(2) . . ?
S11 Cu6 Cu7 51.81(6) . . ?
S8 Cu6 Cu7 104.46(7) . . ?
Cu5 Cu6 Cu7 115.13(6) . . ?
Cu2 Cu6 Cu7 90.63(5) . . ?
S13 Cu6 Cu7 57.87(5) . . ?
Cu11 Cu6 Cu7 61.87(4) . . ?
C70 Cu7 S10 119.9(3) . . ?
C70 Cu7 S11 116.4(3) . . ?
S10 Cu7 S11 106.25(9) . . ?
C70 Cu7 Cu8 51.0(3) . . ?
S10 Cu7 Cu8 95.01(7) . . ?
S11 Cu7 Cu8 158.66(8) . . ?
C70 Cu7 Cu3 55.3(3) . . ?
S10 Cu7 Cu3 157.82(8) . . ?
S11 Cu7 Cu3 93.91(7) . . ?
Cu8 Cu7 Cu3 64.81(5) . . ?
C70 Cu7 S13 100.5(3) . . ?
S10 Cu7 S13 105.65(8) . . ?
S11 Cu7 S13 106.71(8) . . ?
Cu8 Cu7 S13 64.60(5) . . ?
Cu3 Cu7 S13 58.51(5) . . ?
C70 Cu7 Cu6 140.2(3) . . ?
S10 Cu7 Cu6 99.22(8) . . ?
S11 Cu7 Cu6 51.94(6) . . ?
Cu8 Cu7 Cu6 123.58(6) . . ?
Cu3 Cu7 Cu6 85.82(5) . . ?
S13 Cu7 Cu6 58.98(5) . . ?
C70 Cu7 Cu11 143.3(3) . . ?
S10 Cu7 Cu11 53.08(7) . . ?
S11 Cu7 Cu11 98.89(7) . . ?
Cu8 Cu7 Cu11 92.31(5) . . ?
Cu3 Cu7 Cu11 115.57(6) . . ?
S13 Cu7 Cu11 57.29(5) . . ?
Cu6 Cu7 Cu11 57.22(4) . . ?
C70 Cu8 S9 123.6(3) . . ?
C70 Cu8 S3 115.5(3) . . ?
S9 Cu8 S3 109.70(10) . . ?
C70 Cu8 Cu7 52.1(3) . . ?
S9 Cu8 Cu7 97.33(8) . . ?
S3 Cu8 Cu7 150.98(8) . . ?
C70 Cu8 Cu3 52.1(3) . . ?
S9 Cu8 Cu3 152.62(9) . . ?
S3 Cu8 Cu3 93.62(8) . . ?
Cu7 Cu8 Cu3 57.66(4) . . ?
C70 Cu8 S13 97.8(3) . . ?
S9 Cu8 S13 104.53(8) . . ?
S3 Cu8 S13 101.63(8) . . ?
Cu7 Cu8 S13 60.15(5) . . ?
Cu3 Cu8 S13 55.19(5) . . ?
C70 Cu8 Cu12 141.0(3) . . ?
S9 Cu8 Cu12 53.58(7) . . ?
S3 Cu8 Cu12 98.61(8) . . ?
Cu7 Cu8 Cu12 88.85(5) . . ?
Cu3 Cu8 Cu12 110.24(6) . . ?
S13 Cu8 Cu12 55.06(5) . . ?
C70 Cu8 Cu9 133.4(3) . . ?
S9 Cu8 Cu9 100.97(8) . . ?
S3 Cu8 Cu9 51.14(7) . . ?
Cu7 Cu8 Cu9 114.53(6) . . ?
Cu3 Cu8 Cu9 82.28(5) . . ?
S13 Cu8 Cu9 54.46(5) . . ?
Cu12 Cu8 Cu9 57.04(4) . . ?
C55 Cu9 S3 116.7(3) . . ?
C55 Cu9 S6 111.5(3) . . ?
S3 Cu9 S6 105.60(9) . . ?
C55 Cu9 Cu1 52.9(2) . . ?
S3 Cu9 Cu1 98.75(8) . . ?
S6 Cu9 Cu1 155.51(8) . . ?
C55 Cu9 S13 105.0(2) . . ?
S3 Cu9 S13 109.95(9) . . ?
S6 Cu9 S13 107.74(8) . . ?
Cu1 Cu9 S13 65.23(5) . . ?
C55 Cu9 Cu4 48.4(2) . . ?
S3 Cu9 Cu4 157.64(8) . . ?
S6 Cu9 Cu4 96.29(7) . . ?
Cu1 Cu9 Cu4 59.23(4) . . ?
S13 Cu9 Cu4 66.36(5) . . ?
C55 Cu9 Cu12 140.1(2) . . ?
S3 Cu9 Cu12 103.15(8) . . ?
S6 Cu9 Cu12 52.79(6) . . ?
Cu1 Cu9 Cu12 124.01(6) . . ?
S13 Cu9 Cu12 58.93(5) . . ?
Cu4 Cu9 Cu12 93.61(5) . . ?
C55 Cu9 Cu8 148.2(2) . . ?
S3 Cu9 Cu8 52.38(7) . . ?
S6 Cu9 Cu8 100.21(7) . . ?
Cu1 Cu9 Cu8 96.67(5) . . ?
S13 Cu9 Cu8 62.18(5) . . ?
Cu4 Cu9 Cu8 128.52(6) . . ?
Cu12 Cu9 Cu8 61.19(4) . . ?
C60 Cu10 S7 122.0(3) . . ?
C60 Cu10 S5 123.9(3) . . ?
S7 Cu10 S5 106.62(9) . . ?
C60 Cu10 Cu12 53.6(3) . . ?
S7 Cu10 Cu12 151.90(8) . . ?
S5 Cu10 Cu12 94.66(7) . . ?
C60 Cu10 Cu11 52.5(3) . . ?
S7 Cu10 Cu11 93.37(7) . . ?
S5 Cu10 Cu11 153.46(8) . . ?
Cu12 Cu10 Cu11 61.37(4) . . ?
C60 Cu10 Cu5 135.7(3) . . ?
S7 Cu10 Cu5 51.80(6) . . ?
S5 Cu10 Cu5 95.36(7) . . ?
Cu12 Cu10 Cu5 109.14(5) . . ?
Cu11 Cu10 Cu5 83.25(4) . . ?
C60 Cu11 S8 119.5(3) . . ?
C60 Cu11 S10 110.1(3) . . ?
S8 Cu11 S10 109.28(9) . . ?
C60 Cu11 Cu10 50.5(3) . . ?
S8 Cu11 Cu10 98.72(8) . . ?
S10 Cu11 Cu10 151.88(7) . . ?
C60 Cu11 Cu12 52.1(3) . . ?
S8 Cu11 Cu12 157.07(8) . . ?
S10 Cu11 Cu12 93.35(7) . . ?
Cu10 Cu11 Cu12 58.95(4) . . ?
C60 Cu11 S13 102.5(3) . . ?
S8 Cu11 S13 109.76(8) . . ?
S10 Cu11 S13 104.54(8) . . ?
Cu10 Cu11 S13 66.98(5) . . ?
Cu12 Cu11 S13 58.96(5) . . ?
C60 Cu11 Cu6 148.2(3) . . ?
S8 Cu11 Cu6 53.87(6) . . ?
S10 Cu11 Cu6 100.64(7) . . ?
Cu10 Cu11 Cu6 97.89(5) . . ?
Cu12 Cu11 Cu6 119.60(6) . . ?
S13 Cu11 Cu6 60.64(5) . . ?
C60 Cu11 Cu7 136.1(3) . . ?
S8 Cu11 Cu7 104.40(7) . . ?
S10 Cu11 Cu7 51.00(7) . . ?
Cu10 Cu11 Cu7 124.79(6) . . ?
Cu12 Cu11 Cu7 86.70(5) . . ?
S13 Cu11 Cu7 58.14(5) . . ?
Cu6 Cu11 Cu7 60.91(4) . . ?
C60 Cu12 S6 117.4(3) . . ?
C60 Cu12 S9 110.3(3) . . ?
S6 Cu12 S9 106.21(9) . . ?
C60 Cu12 Cu10 50.7(3) . . ?
S6 Cu12 Cu10 97.13(7) . . ?
S9 Cu12 Cu10 155.67(8) . . ?
C60 Cu12 S13 104.0(3) . . ?
S6 Cu12 S13 109.95(8) . . ?
S9 Cu12 S13 108.73(8) . . ?
Cu10 Cu12 S13 68.30(5) . . ?
C60 Cu12 Cu11 51.2(2) . . ?
S6 Cu12 Cu11 156.70(8) . . ?
S9 Cu12 Cu11 97.09(7) . . ?
Cu10 Cu12 Cu11 59.68(4) . . ?
S13 Cu12 Cu11 61.57(5) . . ?
C60 Cu12 Cu9 146.3(3) . . ?
S6 Cu12 Cu9 55.88(7) . . ?
S9 Cu12 Cu9 102.82(8) . . ?
Cu10 Cu12 Cu9 95.82(5) . . ?
S13 Cu12 Cu9 58.25(5) . . ?
Cu11 Cu12 Cu9 119.80(6) . . ?
C60 Cu12 Cu8 139.4(3) . . ?
S6 Cu12 Cu8 102.98(7) . . ?
S9 Cu12 Cu8 50.93(7) . . ?
Cu10 Cu12 Cu8 130.31(6) . . ?
S13 Cu12 Cu8 62.20(5) . . ?
Cu11 Cu12 Cu8 92.04(5) . . ?
Cu9 Cu12 Cu8 61.77(4) . . ?
C1 N1 C6 123.4(8) . . ?
C1 N1 C2 120.7(8) . . ?
C6 N1 C2 115.9(7) . . ?
C10 N2 C15 123.5(12) . . ?
C10 N2 C11 120.0(12) . . ?
C15 N2 C11 116.4(11) . . ?
C19 N3 C24 126.0(8) . . ?
C19 N3 C20 120.1(8) . . ?
C24 N3 C20 113.9(7) . . ?
C28 N4 C29 123.2(9) . . ?
C28 N4 C33 124.5(9) . . ?
C29 N4 C33 112.3(8) . . ?
C37 N5 C42 123.2(9) . . ?
C37 N5 C38 117.0(9) . . ?
C42 N5 C38 117.0(10) . . ?
C46 N6 C47 120.9(8) . . ?
C46 N6 C51 121.5(10) . . ?
C47 N6 C51 114.4(9) . . ?
C57 O1 C58 134(2) . . ?
C62 O3 C63 114.7(15) . . ?
C67 O5 C68 112.9(17) . . ?
C72 O7 C73 121.1(14) . . ?
C1 S1 Cu4 111.2(3) . . ?
C1 S1 Cu5 98.0(3) . . ?
Cu4 S1 Cu5 73.73(7) . . ?
C1 S2 Cu1 111.8(3) . . ?
C1 S2 Cu2 96.6(3) . . ?
Cu1 S2 Cu2 79.09(8) . . ?
C10 S3 Cu9 109.3(4) . . ?
C10 S3 Cu8 98.0(4) . . ?
Cu9 S3 Cu8 76.48(8) . . ?
C10 S4 Cu1 111.4(4) . . ?
C10 S4 Cu3 99.3(4) . . ?
Cu1 S4 Cu3 73.81(8) . . ?
C19 S5 Cu10 112.1(3) . . ?
C19 S5 Cu4 97.5(3) . . ?
Cu10 S5 Cu4 85.32(8) . . ?
C19 S6 Cu12 112.1(3) . . ?
C19 S6 Cu9 95.9(3) . . ?
Cu12 S6 Cu9 71.33(7) . . ?
C28 S7 Cu10 113.2(3) . . ?
C28 S7 Cu5 95.4(3) . . ?
Cu10 S7 Cu5 78.13(8) . . ?
C28 S8 Cu11 109.3(3) . . ?
C28 S8 Cu6 96.9(3) . . ?
Cu11 S8 Cu6 73.19(8) . . ?
C37 S9 Cu8 109.1(3) . . ?
C37 S9 Cu12 100.2(3) . . ?
Cu8 S9 Cu12 75.49(8) . . ?
C37 S10 Cu7 110.3(3) . . ?
C37 S10 Cu11 101.8(3) . . ?
Cu7 S10 Cu11 75.93(7) . . ?
C46 S11 Cu7 113.4(3) . . ?
C46 S11 Cu6 97.6(3) . . ?
Cu7 S11 Cu6 76.25(7) . . ?
C46 S12 Cu2 99.4(3) . . ?
C46 S12 Cu3 109.6(3) . . ?
Cu2 S12 Cu3 71.36(8) . . ?
Cu5 S13 Cu3 117.29(7) . . ?
Cu5 S13 Cu9 118.98(7) . . ?
Cu3 S13 Cu9 90.81(7) . . ?
Cu5 S13 Cu12 118.92(7) . . ?
Cu3 S13 Cu12 123.79(8) . . ?
Cu9 S13 Cu12 62.81(5) . . ?
Cu5 S13 Cu11 88.23(6) . . ?
Cu3 S13 Cu11 122.36(7) . . ?
Cu9 S13 Cu11 122.25(7) . . ?
Cu12 S13 Cu11 59.47(5) . . ?
Cu5 S13 Cu7 122.35(7) . . ?
Cu3 S13 Cu7 58.06(5) . . ?
Cu9 S13 Cu7 118.52(7) . . ?
Cu12 S13 Cu7 90.64(6) . . ?
Cu11 S13 Cu7 64.57(5) . . ?
Cu5 S13 Cu6 59.21(5) . . ?
Cu3 S13 Cu6 87.96(6) . . ?
Cu9 S13 Cu6 176.80(8) . . ?
Cu12 S13 Cu6 120.27(7) . . ?
Cu11 S13 Cu6 60.81(5) . . ?
Cu7 S13 Cu6 63.15(5) . . ?
Cu5 S13 Cu1 88.15(6) . . ?
Cu3 S13 Cu1 62.68(5) . . ?
Cu9 S13 Cu1 56.83(5) . . ?
Cu12 S13 Cu1 119.51(7) . . ?
Cu11 S13 Cu1 174.83(8) . . ?
Cu7 S13 Cu1 120.55(7) . . ?
Cu6 S13 Cu1 120.03(7) . . ?
Cu5 S13 Cu8 177.46(8) . . ?
Cu3 S13 Cu8 61.05(5) . . ?
Cu9 S13 Cu8 63.36(5) . . ?
Cu12 S13 Cu8 62.75(5) . . ?
Cu11 S13 Cu8 91.20(6) . . ?
Cu7 S13 Cu8 55.25(5) . . ?
Cu6 S13 Cu8 118.41(7) . . ?
Cu1 S13 Cu8 92.58(6) . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.092

