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

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

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2109287'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2021-09-12 deposited with the CCDC.	2022-11-21 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         'C192 H282 Cu28 P4 S18, B F4, Cu [+ solvent]'
_chemical_formula_sum            'C192 H282 Cu29 BF4 P4 S18 [+ solvent]'
_chemical_formula_weight         5220.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.191(2)
_cell_length_b                   21.191(2)
_cell_length_c                   90.410(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     35160(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5729
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      65.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             15984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.831
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34835
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0046
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       109
_diffrn_reflns_theta_min         3.431
_diffrn_reflns_theta_max         69.607
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             14265
_reflns_number_gt                9441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.06P)²+1.88P] 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         14265
_refine_ls_number_parameters     755
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_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
B1 B 1.000000 1.000000 0.46986(13) 0.039(2) Uani 1 3 d S T P . .
C1 C 0.4323(3) 0.5658(3) 0.36074(6) 0.0509(15) Uani 1 1 d . . . . .
H1 H 0.395176 0.523089 0.354951 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4582(3) 0.5344(3) 0.37245(6) 0.0499(15) Uani 1 1 d . . . . .
H2A H 0.417397 0.502898 0.379115 0.060 Uiso 1 1 calc R U . . .
H2B H 0.496830 0.574103 0.378420 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4891(3) 0.4885(3) 0.36497(7) 0.0579(17) Uani 1 1 d . . . . .
H3A H 0.510947 0.471682 0.372587 0.069 Uiso 1 1 calc R U . . .
H3B H 0.448987 0.445023 0.360115 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5460(4) 0.5346(4) 0.35366(7) 0.0620(18) Uani 1 1 d . . . . .
H4A H 0.588244 0.574237 0.358899 0.074 Uiso 1 1 calc R U . . .
H4B H 0.562965 0.504042 0.348725 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5222(3) 0.5669(3) 0.34236(7) 0.0581(16) Uani 1 1 d . . . . .
H5A H 0.484502 0.527970 0.336091 0.070 Uiso 1 1 calc R U . . .
H5B H 0.563924 0.599191 0.335967 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4897(3) 0.6126(3) 0.34984(7) 0.0554(16) Uani 1 1 d . . . . .
H6A H 0.529033 0.655795 0.354906 0.066 Uiso 1 1 calc R U . . .
H6B H 0.468444 0.629689 0.342153 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1956(4) 0.3211(4) 0.36738(7) 0.0625(17) Uani 1 1 d . . . . .
H7 H 0.142425 0.293506 0.364948 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2238(4) 0.3257(4) 0.35212(7) 0.0620(18) Uani 1 1 d . . . . .
H8A H 0.276096 0.340718 0.352562 0.074 Uiso 1 1 calc R U . . .
H8B H 0.219048 0.363182 0.346472 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1810(4) 0.2509(4) 0.34401(8) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.129400 0.237419 0.342719 0.081 Uiso 1 1 calc R U . . .
H9B H 0.202405 0.253945 0.334112 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1861(4) 0.1942(3) 0.35333(7) 0.0577(17) Uani 1 1 d . . . . .
H10A H 0.237678 0.206480 0.353857 0.069 Uiso 1 1 calc R U . . .
H10B H 0.158223 0.146119 0.348433 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1572(4) 0.1885(3) 0.36893(7) 0.0597(17) Uani 1 1 d . . . . .
H11A H 0.163586 0.152124 0.374594 0.072 Uiso 1 1 calc R U . . .
H11B H 0.104495 0.171977 0.368554 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1980(3) 0.2629(4) 0.37672(7) 0.0654(19) Uani 1 1 d . . . . .
H12A H 0.175363 0.259871 0.386463 0.078 Uiso 1 1 calc R U . . .
H12B H 0.249355 0.276095 0.378395 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3445(3) 0.3808(3) 0.41645(7) 0.0491(14) Uani 1 1 d . . . . .
H13 H 0.347363 0.356008 0.425631 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3175(3) 0.3196(3) 0.40494(7) 0.0569(16) Uani 1 1 d . . . . .
H14A H 0.263736 0.289319 0.405461 0.068 Uiso 1 1 calc R U . . .
H14B H 0.330801 0.340811 0.394887 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3516(3) 0.2730(3) 0.40791(7) 0.0546(16) Uani 1 1 d . . . . .
H15A H 0.326910 0.226842 0.402254 0.066 Uiso 1 1 calc R U . . .
H15B H 0.350461 0.261936 0.418573 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4291(3) 0.3221(3) 0.40249(7) 0.0585(17) Uani 1 1 d . . . . .
H16A H 0.456306 0.295522 0.401734 0.070 Uiso 1 1 calc R U . . .
H16B H 0.430128 0.344591 0.392824 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4581(4) 0.3780(3) 0.41484(7) 0.0572(16) Uani 1 1 d . . . . .
H17A H 0.511903 0.407766 0.414322 0.069 Uiso 1 1 calc R U . . .
H17B H 0.444315 0.353682 0.424607 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4224(3) 0.4278(3) 0.41249(7) 0.0569(16) Uani 1 1 d . . . . .
H18A H 0.445793 0.471230 0.418970 0.068 Uiso 1 1 calc R U . . .
H18B H 0.427405 0.444046 0.402076 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2488(3) 0.4852(4) 0.47456(7) 0.0593(17) Uani 1 1 d . . . . .
H19 H 0.228104 0.517698 0.476563 0.071 Uiso 1 1 calc R U . . .
C20 C 0.1902(3) 0.4146(4) 0.48256(6) 0.0612(18) Uani 1 1 d . . . . .
H20A H 0.207722 0.379274 0.483381 0.073 Uiso 1 1 calc R U . . .
H20B H 0.144405 0.391590 0.476775 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1756(3) 0.4355(3) 0.49862(6) 0.0572(17) Uani 1 1 d . . . . .
H21A H 0.153679 0.466992 0.497749 0.069 Uiso 1 1 calc R U . . .
H21B H 0.141025 0.390725 0.504021 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2459(3) 0.4748(3) 0.50701(7) 0.0554(16) Uani 1 1 d . . . . .
H22A H 0.264832 0.441050 0.508668 0.066 Uiso 1 1 calc R U . . .
H22B H 0.236341 0.489106 0.516806 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3031(3) 0.5416(3) 0.49917(6) 0.0535(15) Uani 1 1 d . . . . .
H23A H 0.349205 0.562861 0.504855 0.064 Uiso 1 1 calc R U . . .
H23B H 0.287379 0.578385 0.498702 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3167(4) 0.5236(4) 0.48330(7) 0.0587(17) Uani 1 1 d . . . . .
H24A H 0.351071 0.569423 0.478189 0.070 Uiso 1 1 calc R U . . .
H24B H 0.339563 0.492834 0.483862 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4963(3) 0.4694(4) 0.45767(7) 0.0635(19) Uani 1 1 d . . . . .
H25 H 0.512742 0.466594 0.447448 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4503(3) 0.3910(3) 0.46191(7) 0.0591(17) Uani 1 1 d . . . . .
H26A H 0.402846 0.369974 0.456741 0.071 Uiso 1 1 calc R U . . .
H26B H 0.440767 0.387570 0.472687 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4868(3) 0.3472(4) 0.45804(7) 0.0611(17) Uani 1 1 d . . . . .
H27A H 0.496154 0.350000 0.447268 0.073 Uiso 1 1 calc R U . . .
H27B H 0.454342 0.295404 0.460699 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5606(3) 0.3782(4) 0.46670(7) 0.0662(19) Uani 1 1 d . . . . .
H28A H 0.551299 0.373458 0.477481 0.079 Uiso 1 1 calc R U . . .
H28B H 0.585244 0.350493 0.464053 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6091(4) 0.4588(4) 0.46253(7) 0.0637(18) Uani 1 1 d . . . . .
H29A H 0.618732 0.463113 0.451760 0.076 Uiso 1 1 calc R U . . .
H29B H 0.656321 0.479176 0.467759 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5696(4) 0.5035(4) 0.46695(7) 0.0637(18) Uani 1 1 d . . . . .
H30A H 0.558960 0.498910 0.477684 0.076 Uiso 1 1 calc R U . . .
H30B H 0.601065 0.555722 0.464524 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5893(4) 0.6325(4) 0.41708(7) 0.0589(17) Uani 1 1 d . . . . .
H31 H 0.540929 0.590261 0.414225 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6403(4) 0.6549(4) 0.40389(8) 0.078(2) Uani 1 1 d . . . . .
H32A H 0.686156 0.700028 0.406393 0.094 Uiso 1 1 calc R U . . .
H32B H 0.617663 0.665909 0.395458 0.094 Uiso 1 1 calc R U . . .
C33 C 0.6584(4) 0.5968(3) 0.39920(7) 0.0561(16) Uani 1 1 d . . . . .
H33A H 0.695558 0.616312 0.391263 0.067 Uiso 1 1 calc R U . . .
H33B H 0.614102 0.554126 0.395207 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6872(3) 0.5731(4) 0.41230(7) 0.0562(16) Uani 1 1 d . . . . .
H34A H 0.735530 0.613885 0.415196 0.067 Uiso 1 1 calc R U . . .
H34B H 0.693496 0.531763 0.409244 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6361(4) 0.5503(3) 0.42563(7) 0.0600(17) Uani 1 1 d . . . . .
H35A H 0.659366 0.540850 0.434192 0.072 Uiso 1 1 calc R U . . .
H35B H 0.590350 0.504726 0.423325 0.072 Uiso 1 1 calc R U . . .
C36 C 0.6187(4) 0.6115(4) 0.42963(7) 0.0594(17) Uani 1 1 d . . . . .
H36A H 0.582870 0.594373 0.437826 0.071 Uiso 1 1 calc R U . . .
H36B H 0.663721 0.654816 0.433156 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3367(3) 0.5905(3) 0.32201(6) 0.0517(15) Uani 1 1 d . . . . .
C38 C 0.3587(3) 0.5916(3) 0.30738(7) 0.0545(16) Uani 1 1 d . . . . .
H38 H 0.371674 0.632691 0.301234 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3612(3) 0.5302(3) 0.30192(7) 0.0553(16) Uani 1 1 d . . . . .
H39 H 0.374019 0.529447 0.291883 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3453(3) 0.4715(3) 0.31091(6) 0.0483(14) Uani 1 1 d . . . . .
C41 C 0.3257(4) 0.4717(4) 0.32513(7) 0.0614(17) Uani 1 1 d . . . . .
H41 H 0.314218 0.431082 0.331286 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3219(3) 0.5316(3) 0.33093(7) 0.0571(17) Uani 1 1 d . . . . .
H42 H 0.309258 0.531432 0.341011 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3460(3) 0.4060(3) 0.30473(7) 0.0580(17) Uani 1 1 d . . . . .
H43A H 0.376656 0.420186 0.295858 0.087 Uiso 0.5 1 calc R U P . .
H43B H 0.296225 0.368553 0.302151 0.087 Uiso 0.5 1 calc R U P . .
H43C H 0.365610 0.386716 0.312148 0.087 Uiso 0.5 1 calc R U P . .
H43D H 0.315672 0.363451 0.310914 0.087 Uiso 0.5 1 calc R U P . .
H43E H 0.396103 0.415084 0.304620 0.087 Uiso 0.5 1 calc R U P . .
H43F H 0.326718 0.396920 0.294623 0.087 Uiso 0.5 1 calc R U P . .
C44 C 0.1470(3) 0.2107(3) 0.43393(7) 0.0545(16) Uani 1 1 d . . . . .
C45 C 0.2060(4) 0.1995(3) 0.43528(8) 0.0646(18) Uani 1 1 d . . . . .
H45 H 0.237971 0.219220 0.443489 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2181(4) 0.1599(3) 0.42476(7) 0.0589(17) Uani 1 1 d . . . . .
H46 H 0.258416 0.152348 0.425827 0.071 Uiso 1 1 calc R U . . .
C47 C 0.1718(4) 0.1303(4) 0.41246(7) 0.0598(17) Uani 1 1 d . . . . .
C48 C 0.1155(4) 0.1438(3) 0.41096(7) 0.0585(17) Uani 1 1 d . . . . .
H48 H 0.084339 0.125257 0.402608 0.070 Uiso 1 1 calc R U . . .
C49 C 0.1031(4) 0.1848(4) 0.42166(7) 0.0595(17) Uani 1 1 d . . . . .
H49 H 0.064254 0.194527 0.420380 0.071 Uiso 1 1 calc R U . . .
C50 C 0.1858(4) 0.0884(3) 0.40111(7) 0.0625(18) Uani 1 1 d . . . . .
H50A H 0.206775 0.061384 0.405828 0.094 Uiso 0.5 1 calc R U P . .
H50B H 0.220059 0.121980 0.393740 0.094 Uiso 0.5 1 calc R U P . .
H50C H 0.139939 0.054096 0.396249 0.094 Uiso 0.5 1 calc R U P . .
H50D H 0.171074 0.096922 0.391383 0.094 Uiso 0.5 1 calc R U P . .
H50E H 0.157790 0.036327 0.403472 0.094 Uiso 0.5 1 calc R U P . .
H50F H 0.237910 0.104211 0.400962 0.094 Uiso 0.5 1 calc R U P . .
C51 C 0.0388(3) 0.2360(3) 0.45208(6) 0.0522(15) Uani 1 1 d . . . . .
C52 C -0.0102(4) 0.2329(4) 0.44139(7) 0.0622(18) Uani 1 1 d . . . . .
H52 H 0.004453 0.244777 0.431372 0.075 Uiso 1 1 calc R U . . .
C53 C -0.0808(4) 0.2119(4) 0.44575(8) 0.0665(19) Uani 1 1 d . . . . .
H53 H -0.113772 0.211043 0.438532 0.080 Uiso 1 1 calc R U . . .
C54 C -0.1054(4) 0.1921(4) 0.46004(7) 0.0594(17) Uani 1 1 d . . . . .
C55 C -0.0567(4) 0.1967(3) 0.47027(7) 0.070(2) Uani 1 1 d . . . . .
H55 H -0.072175 0.185495 0.480269 0.084 Uiso 1 1 calc R U . . .
C56 C 0.0177(4) 0.2177(3) 0.46669(7) 0.0634(18) Uani 1 1 d . . . . .
H56 H 0.050516 0.218931 0.473985 0.076 Uiso 1 1 calc R U . . .
C57 C -0.1817(3) 0.1686(3) 0.46416(7) 0.0576(16) Uani 1 1 d . . . . .
H57A H -0.202913 0.186583 0.456799 0.086 Uiso 0.5 1 calc R U P . .
H57B H -0.182655 0.188351 0.473904 0.086 Uiso 0.5 1 calc R U P . .
H57C H -0.210139 0.115244 0.464492 0.086 Uiso 0.5 1 calc R U P . .
H57D H -0.194225 0.140202 0.473331 0.086 Uiso 0.5 1 calc R U P . .
H57E H -0.214484 0.138434 0.456226 0.086 Uiso 0.5 1 calc R U P . .
H57F H -0.186999 0.211541 0.465638 0.086 Uiso 0.5 1 calc R U P . .
C58 C 0.1725(3) 0.2624(3) 0.46468(6) 0.0519(15) Uani 1 1 d . . . . .
C59 C 0.1408(3) 0.1997(3) 0.47366(7) 0.0566(16) Uani 1 1 d . . . . .
H59 H 0.097317 0.157528 0.470599 0.068 Uiso 1 1 calc R U . . .
C60 C 0.1729(4) 0.1997(4) 0.48687(7) 0.071(2) Uani 1 1 d . . . . .
H60 H 0.152122 0.156482 0.492664 0.086 Uiso 1 1 calc R U . . .
C61 C 0.2346(3) 0.2608(3) 0.49192(7) 0.0558(16) Uani 1 1 d . . . . .
C62 C 0.2657(4) 0.3243(4) 0.48352(8) 0.069(2) Uani 1 1 d . . . . .
H62 H 0.307567 0.366983 0.487012 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2345(3) 0.3245(3) 0.46974(6) 0.0462(13) Uani 1 1 d . . . . .
H63 H 0.256001 0.367479 0.463871 0.055 Uiso 1 1 calc R U . . .
C64 C 0.2683(3) 0.2593(3) 0.50628(6) 0.0532(15) Uani 1 1 d . . . . .
H64A H 0.312086 0.306603 0.507978 0.080 Uiso 0.5 1 calc R U P . .
H64B H 0.281567 0.221108 0.505996 0.080 Uiso 0.5 1 calc R U P . .
H64C H 0.233419 0.249054 0.514311 0.080 Uiso 0.5 1 calc R U P . .
H64D H 0.239295 0.211240 0.510878 0.080 Uiso 0.5 1 calc R U P . .
H64E H 0.269815 0.296735 0.512861 0.080 Uiso 0.5 1 calc R U P . .
H64F H 0.317962 0.268790 0.504546 0.080 Uiso 0.5 1 calc R U P . .
Cu1 Cu 0.333333 0.666667 0.41656(2) 0.0392(3) Uani 1 3 d S T P . .
Cu2 Cu 0.38203(4) 0.62844(4) 0.39205(2) 0.0457(2) Uani 1 1 d . . . . .
Cu3 Cu 0.46317(4) 0.66822(4) 0.41638(2) 0.0431(2) Uani 1 1 d . . . . .
Cu4 Cu 0.28687(4) 0.58164(4) 0.44138(2) 0.0444(2) Uani 1 1 d . . . . .
Cu5 Cu 0.333333 0.666667 0.35403(2) 0.0386(3) Uani 1 3 d S T P . .
Cu6 Cu 0.26031(5) 0.50947(5) 0.37845(2) 0.0538(2) Uani 1 1 d . . . . .
Cu7 Cu 0.21885(4) 0.42975(4) 0.40416(2) 0.0461(2) Uani 1 1 d . . . . .
Cu8 Cu 0.33912(4) 0.54429(4) 0.41638(2) 0.0426(2) Uani 1 1 d . . . . .
Cu9 Cu 0.48491(5) 0.62913(5) 0.44344(2) 0.0510(2) Uani 1 1 d . . . . .
Cu10 Cu 0.35268(4) 0.50376(4) 0.44341(2) 0.0451(2) Uani 1 1 d . . . . .
Cu11 Cu 0.18781(4) 0.37580(4) 0.43872(2) 0.0470(2) Uani 1 1 d . . . . .
F1 F 1.037(2) 1.028(3) 0.4849(3) 0.298(16) Uani 0.3333 1 d . U P . .
F2 F 0.93547(19) 0.98809(19) 0.46553(4) 0.0595(9) Uani 1 1 d . U . . .
P1 P 0.333333 0.666667 0.32975(3) 0.0391(5) Uani 1 3 d S T P . .
P2 P 0.13209(8) 0.26403(8) 0.44748(2) 0.0473(4) Uani 1 1 d . . . . .
S1 S 0.38518(7) 0.61434(7) 0.36709(2) 0.0447(3) Uani 1 1 d . . . . .
S2 S 0.19307(9) 0.38817(9) 0.38044(2) 0.0581(4) Uani 1 1 d . . . . .
S3 S 0.29384(7) 0.42655(7) 0.42293(2) 0.0434(3) Uani 1 1 d . . . . .
S4 S 0.23985(7) 0.47895(8) 0.45470(2) 0.0439(3) Uani 1 1 d . . . . .
S5 S 0.45553(8) 0.52655(9) 0.45524(2) 0.0582(4) Uani 1 1 d . . . . .
S6 S 0.57629(8) 0.70585(8) 0.42399(2) 0.0443(3) 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
B1 F2 1.320(5) 3_675 ?
B1 F2 1.320(5) 2_765 ?
B1 F2 1.320(5) . ?
B1 F1 1.53(3) 2_765 ?
B1 F1 1.53(3) 3_675 ?
B1 F1 1.53(3) . ?
C1 C6 1.493(8) . ?
C1 C2 1.494(8) . ?
C1 S1 1.847(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.570(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.453(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.593(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.487(8) . ?
C7 C12 1.518(9) . ?
C7 S2 1.868(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.562(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.538(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.483(8) . ?
C13 C14 1.533(8) . ?
C13 S3 1.865(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.511(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.590(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.479(8) . ?
C19 C20 1.564(8) . ?
C19 S4 1.804(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.592(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.498(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.504(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.548(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.496(9) . ?
C25 C30 1.588(8) . ?
C25 S5 1.818(7) . ?
C25 H25 1.0000 . ?
C26 C27 1.517(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.569(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.536(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.596(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.467(8) . ?
C31 C32 1.518(9) . ?
C31 S6 1.819(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.520(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.558(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.384(8) . ?
C37 C38 1.398(8) . ?
C37 P1 1.794(6) . ?
C38 C39 1.417(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(8) . ?
C40 C43 1.503(8) . ?
C41 C42 1.410(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 C49 1.374(9) . ?
C44 C45 1.388(9) . ?
C44 P2 1.799(7) . ?
C45 C46 1.375(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.365(9) . ?
C47 C50 1.481(9) . ?
C48 C49 1.411(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 C56 1.386(8) . ?
C51 C52 1.395(8) . ?
C51 P2 1.806(6) . ?
C52 C53 1.388(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.353(9) . ?
C54 C57 1.483(8) . ?
C55 C56 1.444(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C58 C63 1.393(8) . ?
C58 C59 1.407(8) . ?
C58 P2 1.784(6) . ?
C59 C60 1.375(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(9) . ?
C61 C64 1.490(8) . ?
C62 C63 1.411(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
Cu1 Cu8 2.6568(9) 3_565 ?
Cu1 Cu8 2.6568(9) 2_665 ?
Cu1 Cu8 2.6568(8) . ?
Cu1 Cu2 2.7327(13) 3_565 ?
Cu1 Cu2 2.7327(13) 2_665 ?
Cu1 Cu2 2.7327(13) . ?
Cu1 Cu4 2.7340(13) . ?
Cu1 Cu4 2.7340(13) 3_565 ?
Cu1 Cu4 2.7340(13) 2_665 ?
Cu1 Cu3 2.7350(9) 2_665 ?
Cu1 Cu3 2.7350(9) 3_565 ?
Cu1 Cu3 2.7350(9) . ?
Cu2 S1 2.2822(16) . ?
Cu2 Cu3 2.6561(11) . ?
Cu2 Cu8 2.6876(12) . ?
Cu2 Cu6 2.7501(13) 2_665 ?
Cu2 Cu2 2.7696(15) 2_665 ?
Cu2 Cu2 2.7696(15) 3_565 ?
Cu2 Cu6 2.8318(12) . ?
Cu3 S6 2.2235(16) . ?
Cu3 Cu8 2.6275(11) . ?
Cu3 Cu7 2.6681(12) 2_665 ?
Cu3 Cu9 2.6955(11) . ?
Cu3 Cu4 2.7146(11) 2_665 ?
Cu3 Cu8 2.7654(12) 2_665 ?
Cu4 S4 2.2384(15) . ?
Cu4 Cu9 2.6264(12) 3_565 ?
Cu4 Cu10 2.6464(12) . ?
Cu4 Cu4 2.7067(14) 3_565 ?
Cu4 Cu4 2.7067(14) 2_665 ?
Cu4 Cu8 2.7992(12) . ?
Cu5 P1 2.196(3) . ?
Cu5 S1 2.2468(16) . ?
Cu5 S1 2.2468(16) 2_665 ?
Cu5 S1 2.2468(16) 3_565 ?
Cu6 S2 2.238(2) . ?
Cu6 S1 2.6675(15) . ?
Cu6 Cu7 2.7465(12) . ?
Cu7 S2 2.2784(17) . ?
Cu7 S3 2.3494(15) . ?
Cu7 S6 2.5631(16) 3_565 ?
Cu7 Cu8 2.7244(11) . ?
Cu8 S3 2.2589(16) . ?
Cu8 Cu10 2.6529(11) . ?
Cu9 S5 2.2130(18) . ?
Cu9 S6 2.5174(17) . ?
Cu9 S4 2.6983(17) 2_665 ?
Cu9 Cu10 2.7324(12) . ?
Cu10 S5 2.2528(17) . ?
Cu10 S3 2.3704(16) . ?
Cu10 S4 2.4037(16) . ?
Cu11 P2 2.1987(16) . ?
Cu11 S6 2.3626(15) 3_565 ?
Cu11 S4 2.3811(17) . ?
Cu11 S3 2.4137(16) . ?
F1 F1 1.22(6) 3_675 ?
F1 F1 1.22(6) 2_765 ?

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
F2 B1 F2 111.6(5) 3_675 2_765 ?
F2 B1 F2 111.6(5) 3_675 . ?
F2 B1 F2 111.6(5) 2_765 . ?
F2 B1 F1 108(3) 3_675 2_765 ?
F2 B1 F1 128(2) 2_765 2_765 ?
F2 B1 F1 82.1(15) . 2_765 ?
F2 B1 F1 128(3) 3_675 3_675 ?
F2 B1 F1 82.1(16) 2_765 3_675 ?
F2 B1 F1 108(3) . 3_675 ?
F1 B1 F1 47(2) 2_765 3_675 ?
F2 B1 F1 82.1(16) 3_675 . ?
F2 B1 F1 108(3) 2_765 . ?
F2 B1 F1 128(2) . . ?
F1 B1 F1 47(2) 2_765 . ?
F1 B1 F1 47(2) 3_675 . ?
C6 C1 C2 113.9(5) . . ?
C6 C1 S1 108.8(4) . . ?
C2 C1 S1 116.7(4) . . ?
C6 C1 H1 105.5 . . ?
C2 C1 H1 105.5 . . ?
S1 C1 H1 105.5 . . ?
C1 C2 C3 109.3(5) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 109.6(5) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 115.4(6) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 C6 110.2(5) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 109.4(5) . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 113.2(6) . . ?
C8 C7 S2 134.4(5) . . ?
C12 C7 S2 107.0(4) . . ?
C8 C7 H7 97.6 . . ?
C12 C7 H7 97.6 . . ?
S2 C7 H7 97.6 . . ?
C7 C8 C9 111.1(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 108.0(5) . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C11 113.2(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 110.3(5) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 110.4(5) . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 102.9(5) . . ?
C18 C13 S3 117.6(4) . . ?
C14 C13 S3 125.7(5) . . ?
C18 C13 H13 102.4 . . ?
C14 C13 H13 102.4 . . ?
S3 C13 H13 102.4 . . ?
C15 C14 C13 109.5(5) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 101.6(5) . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
C16 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
C17 C16 C15 100.1(5) . . ?
C17 C16 H16A 111.8 . . ?
C15 C16 H16A 111.8 . . ?
C17 C16 H16B 111.8 . . ?
C15 C16 H16B 111.8 . . ?
H16A C16 H16B 109.5 . . ?
C16 C17 C18 106.1(5) . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C13 C18 C17 105.2(5) . . ?
C13 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C13 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C24 C19 C20 111.6(5) . . ?
C24 C19 S4 127.6(4) . . ?
C20 C19 S4 112.7(4) . . ?
C24 C19 H19 99.5 . . ?
C20 C19 H19 99.5 . . ?
S4 C19 H19 99.5 . . ?
C19 C20 C21 109.1(5) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 109.8(5) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 113.2(5) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 111.4(5) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 112.5(5) . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 108.4(5) . . ?
C26 C25 S5 120.5(5) . . ?
C30 C25 S5 116.4(5) . . ?
C26 C25 H25 102.9 . . ?
C30 C25 H25 102.9 . . ?
S5 C25 H25 102.9 . . ?
C25 C26 C27 111.9(6) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 109.6(5) . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 108.4(5) . . ?
C29 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C30 110.0(6) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C25 C30 C29 106.4(6) . . ?
C25 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C25 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.6 . . ?
C36 C31 C32 111.0(6) . . ?
C36 C31 S6 105.2(5) . . ?
C32 C31 S6 113.0(5) . . ?
C36 C31 H31 109.2 . . ?
C32 C31 H31 109.2 . . ?
S6 C31 H31 109.2 . . ?
C31 C32 C33 113.3(6) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 110.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 112.4(5) . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 110.2(5) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 112.7(5) . . ?
C31 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C31 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C42 C37 C38 119.3(6) . . ?
C42 C37 P1 119.5(5) . . ?
C38 C37 P1 121.1(5) . . ?
C37 C38 C39 118.6(6) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.6(6) . . ?
C41 C40 C43 120.1(6) . . ?
C39 C40 C43 120.2(5) . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.3(6) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43 H43D 109.5 . . ?
H43A C43 H43D 141.1 . . ?
H43B C43 H43D 56.3 . . ?
H43C C43 H43D 56.3 . . ?
C40 C43 H43E 109.5 . . ?
H43A C43 H43E 56.3 . . ?
H43B C43 H43E 141.1 . . ?
H43C C43 H43E 56.3 . . ?
H43D C43 H43E 109.5 . . ?
C40 C43 H43F 109.5 . . ?
H43A C43 H43F 56.3 . . ?
H43B C43 H43F 56.3 . . ?
H43C C43 H43F 141.1 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C49 C44 C45 119.4(6) . . ?
C49 C44 P2 120.2(5) . . ?
C45 C44 P2 120.2(5) . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.2(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 118.2(6) . . ?
C48 C47 C50 121.0(6) . . ?
C46 C47 C50 120.8(7) . . ?
C47 C48 C49 120.9(6) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 120.1(6) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C50 H50D 109.5 . . ?
H50A C50 H50D 141.1 . . ?
H50B C50 H50D 56.3 . . ?
H50C C50 H50D 56.3 . . ?
C47 C50 H50E 109.5 . . ?
H50A C50 H50E 56.3 . . ?
H50B C50 H50E 141.1 . . ?
H50C C50 H50E 56.3 . . ?
H50D C50 H50E 109.5 . . ?
C47 C50 H50F 109.5 . . ?
H50A C50 H50F 56.3 . . ?
H50B C50 H50F 56.3 . . ?
H50C C50 H50F 141.1 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C56 C51 C52 121.2(6) . . ?
C56 C51 P2 117.3(5) . . ?
C52 C51 P2 121.5(5) . . ?
C53 C52 C51 118.4(6) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 C52 123.2(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C55 C54 C53 117.5(6) . . ?
C55 C54 C57 121.1(6) . . ?
C53 C54 C57 121.4(6) . . ?
C54 C55 C56 123.0(6) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C51 C56 C55 116.7(7) . . ?
C51 C56 H56 121.6 . . ?
C55 C56 H56 121.6 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C57 H57D 109.5 . . ?
H57A C57 H57D 141.1 . . ?
H57B C57 H57D 56.3 . . ?
H57C C57 H57D 56.3 . . ?
C54 C57 H57E 109.5 . . ?
H57A C57 H57E 56.3 . . ?
H57B C57 H57E 141.1 . . ?
H57C C57 H57E 56.3 . . ?
H57D C57 H57E 109.5 . . ?
C54 C57 H57F 109.5 . . ?
H57A C57 H57F 56.3 . . ?
H57B C57 H57F 56.3 . . ?
H57C C57 H57F 141.1 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C63 C58 C59 118.8(6) . . ?
C63 C58 P2 120.2(4) . . ?
C59 C58 P2 120.9(5) . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 119.8(6) . . ?
C60 C61 C64 120.5(6) . . ?
C62 C61 C64 119.7(6) . . ?
C61 C62 C63 119.3(6) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C58 C63 C62 120.5(6) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64D 109.5 . . ?
H64A C64 H64D 141.1 . . ?
H64B C64 H64D 56.3 . . ?
H64C C64 H64D 56.3 . . ?
C61 C64 H64E 109.5 . . ?
H64A C64 H64E 56.3 . . ?
H64B C64 H64E 141.1 . . ?
H64C C64 H64E 56.3 . . ?
H64D C64 H64E 109.5 . . ?
C61 C64 H64F 109.5 . . ?
H64A C64 H64F 56.3 . . ?
H64B C64 H64F 56.3 . . ?
H64C C64 H64F 141.1 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
Cu8 Cu1 Cu8 119.996(1) 3_565 2_665 ?
Cu8 Cu1 Cu8 119.996(1) 3_565 . ?
Cu8 Cu1 Cu8 119.996(1) 2_665 . ?
Cu8 Cu1 Cu2 59.81(3) 3_565 3_565 ?
Cu8 Cu1 Cu2 120.67(5) 2_665 3_565 ?
Cu8 Cu1 Cu2 88.72(3) . 3_565 ?
Cu8 Cu1 Cu2 88.73(3) 3_565 2_665 ?
Cu8 Cu1 Cu2 59.81(3) 2_665 2_665 ?
Cu8 Cu1 Cu2 120.67(5) . 2_665 ?
Cu2 Cu1 Cu2 60.89(4) 3_565 2_665 ?
Cu8 Cu1 Cu2 120.68(5) 3_565 . ?
Cu8 Cu1 Cu2 88.73(3) 2_665 . ?
Cu8 Cu1 Cu2 59.80(3) . . ?
Cu2 Cu1 Cu2 60.90(4) 3_565 . ?
Cu2 Cu1 Cu2 60.90(4) 2_665 . ?
Cu8 Cu1 Cu4 87.23(3) 3_565 . ?
Cu8 Cu1 Cu4 121.64(5) 2_665 . ?
Cu8 Cu1 Cu4 62.55(3) . . ?
Cu2 Cu1 Cu4 117.64(2) 3_565 . ?
Cu2 Cu1 Cu4 175.82(3) 2_665 . ?
Cu2 Cu1 Cu4 122.34(3) . . ?
Cu8 Cu1 Cu4 62.54(3) 3_565 3_565 ?
Cu8 Cu1 Cu4 87.23(3) 2_665 3_565 ?
Cu8 Cu1 Cu4 121.64(5) . 3_565 ?
Cu2 Cu1 Cu4 122.34(3) 3_565 3_565 ?
Cu2 Cu1 Cu4 117.64(2) 2_665 3_565 ?
Cu2 Cu1 Cu4 175.82(3) . 3_565 ?
Cu4 Cu1 Cu4 59.34(4) . 3_565 ?
Cu8 Cu1 Cu4 121.64(5) 3_565 2_665 ?
Cu8 Cu1 Cu4 62.54(3) 2_665 2_665 ?
Cu8 Cu1 Cu4 87.23(3) . 2_665 ?
Cu2 Cu1 Cu4 175.82(3) 3_565 2_665 ?
Cu2 Cu1 Cu4 122.34(3) 2_665 2_665 ?
Cu2 Cu1 Cu4 117.64(2) . 2_665 ?
Cu4 Cu1 Cu4 59.34(4) . 2_665 ?
Cu4 Cu1 Cu4 59.34(4) 3_565 2_665 ?
Cu8 Cu1 Cu3 61.69(2) 3_565 2_665 ?
Cu8 Cu1 Cu3 58.31(2) 2_665 2_665 ?
Cu8 Cu1 Cu3 178.17(4) . 2_665 ?
Cu2 Cu1 Cu3 91.70(3) 3_565 2_665 ?
Cu2 Cu1 Cu3 58.13(3) 2_665 2_665 ?
Cu2 Cu1 Cu3 118.93(4) . 2_665 ?
Cu4 Cu1 Cu3 118.73(4) . 2_665 ?
Cu4 Cu1 Cu3 59.51(3) 3_565 2_665 ?
Cu4 Cu1 Cu3 92.37(3) 2_665 2_665 ?
Cu8 Cu1 Cu3 58.31(2) 3_565 3_565 ?
Cu8 Cu1 Cu3 178.17(4) 2_665 3_565 ?
Cu8 Cu1 Cu3 61.69(2) . 3_565 ?
Cu2 Cu1 Cu3 58.13(3) 3_565 3_565 ?
Cu2 Cu1 Cu3 118.93(4) 2_665 3_565 ?
Cu2 Cu1 Cu3 91.70(3) . 3_565 ?
Cu4 Cu1 Cu3 59.51(3) . 3_565 ?
Cu4 Cu1 Cu3 92.37(3) 3_565 3_565 ?
Cu4 Cu1 Cu3 118.73(4) 2_665 3_565 ?
Cu3 Cu1 Cu3 119.996(1) 2_665 3_565 ?
Cu8 Cu1 Cu3 178.17(4) 3_565 . ?
Cu8 Cu1 Cu3 61.69(2) 2_665 . ?
Cu8 Cu1 Cu3 58.31(2) . . ?
Cu2 Cu1 Cu3 118.93(4) 3_565 . ?
Cu2 Cu1 Cu3 91.69(3) 2_665 . ?
Cu2 Cu1 Cu3 58.13(3) . . ?
Cu4 Cu1 Cu3 92.38(3) . . ?
Cu4 Cu1 Cu3 118.73(4) 3_565 . ?
Cu4 Cu1 Cu3 59.52(3) 2_665 . ?
Cu3 Cu1 Cu3 119.996(1) 2_665 . ?
Cu3 Cu1 Cu3 119.997(1) 3_565 . ?
S1 Cu2 Cu3 143.50(5) . . ?
S1 Cu2 Cu8 138.15(5) . . ?
Cu3 Cu2 Cu8 58.90(3) . . ?
S1 Cu2 Cu1 151.75(5) . . ?
Cu3 Cu2 Cu1 60.98(3) . . ?
Cu8 Cu2 Cu1 58.70(3) . . ?
S1 Cu2 Cu6 67.40(4) . 2_665 ?
Cu3 Cu2 Cu6 88.15(3) . 2_665 ?
Cu8 Cu2 Cu6 146.90(4) . 2_665 ?
Cu1 Cu2 Cu6 110.16(3) . 2_665 ?
S1 Cu2 Cu2 98.45(4) . 2_665 ?
Cu3 Cu2 Cu2 92.59(3) . 2_665 ?
Cu8 Cu2 Cu2 118.22(2) . 2_665 ?
Cu1 Cu2 Cu2 59.552(19) . 2_665 ?
Cu6 Cu2 Cu2 61.73(4) 2_665 2_665 ?
S1 Cu2 Cu2 94.97(4) . 3_565 ?
Cu3 Cu2 Cu2 120.43(2) . 3_565 ?
Cu8 Cu2 Cu2 87.34(3) . 3_565 ?
Cu1 Cu2 Cu2 59.552(19) . 3_565 ?
Cu6 Cu2 Cu2 114.85(3) 2_665 3_565 ?
Cu2 Cu2 Cu2 60.0 2_665 3_565 ?
S1 Cu2 Cu6 61.78(4) . . ?
Cu3 Cu2 Cu6 143.05(4) . . ?
Cu8 Cu2 Cu6 84.80(3) . . ?
Cu1 Cu2 Cu6 107.77(3) . . ?
Cu6 Cu2 Cu6 127.25(5) 2_665 . ?
Cu2 Cu2 Cu6 112.28(3) 2_665 . ?
Cu2 Cu2 Cu6 58.80(4) 3_565 . ?
S6 Cu3 Cu8 135.96(5) . . ?
S6 Cu3 Cu2 141.33(5) . . ?
Cu8 Cu3 Cu2 61.15(3) . . ?
S6 Cu3 Cu7 62.41(4) . 2_665 ?
Cu8 Cu3 Cu7 154.85(4) . 2_665 ?
Cu2 Cu3 Cu7 93.82(3) . 2_665 ?
S6 Cu3 Cu9 60.67(4) . . ?
Cu8 Cu3 Cu9 86.11(3) . . ?
Cu2 Cu3 Cu9 146.83(4) . . ?
Cu7 Cu3 Cu9 118.48(4) 2_665 . ?
S6 Cu3 Cu4 96.25(5) . 2_665 ?
Cu8 Cu3 Cu4 88.23(3) . 2_665 ?
Cu2 Cu3 Cu4 121.11(4) . 2_665 ?
Cu7 Cu3 Cu4 108.65(4) 2_665 2_665 ?
Cu9 Cu3 Cu4 58.09(3) . 2_665 ?
S6 Cu3 Cu1 154.17(6) . . ?
Cu8 Cu3 Cu1 59.36(2) . . ?
Cu2 Cu3 Cu1 60.89(4) . . ?
Cu7 Cu3 Cu1 112.43(4) 2_665 . ?
Cu9 Cu3 Cu1 108.44(4) . . ?
Cu4 Cu3 Cu1 60.22(4) 2_665 . ?
S6 Cu3 Cu8 103.08(5) . 2_665 ?
Cu8 Cu3 Cu8 117.12(4) . 2_665 ?
Cu2 Cu3 Cu8 88.06(3) . 2_665 ?
Cu7 Cu3 Cu8 60.15(3) 2_665 2_665 ?
Cu9 Cu3 Cu8 113.55(4) . 2_665 ?
Cu4 Cu3 Cu8 61.42(3) 2_665 2_665 ?
Cu1 Cu3 Cu8 57.76(2) . 2_665 ?
S4 Cu4 Cu9 66.82(5) . 3_565 ?
S4 Cu4 Cu10 58.24(4) . . ?
Cu9 Cu4 Cu10 118.96(4) 3_565 . ?
S4 Cu4 Cu4 140.28(5) . 3_565 ?
Cu9 Cu4 Cu4 90.85(5) 3_565 3_565 ?
Cu10 Cu4 Cu4 149.47(4) . 3_565 ?
S4 Cu4 Cu4 133.10(5) . 2_665 ?
Cu9 Cu4 Cu4 150.60(5) 3_565 2_665 ?
Cu10 Cu4 Cu4 89.71(5) . 2_665 ?
Cu4 Cu4 Cu4 60.0 3_565 2_665 ?
S4 Cu4 Cu3 102.23(5) . 3_565 ?
Cu9 Cu4 Cu3 60.58(3) 3_565 3_565 ?
Cu10 Cu4 Cu3 106.45(4) . 3_565 ?
Cu4 Cu4 Cu3 93.44(3) 3_565 3_565 ?
Cu4 Cu4 Cu3 120.46(2) 2_665 3_565 ?
S4 Cu4 Cu1 157.04(5) . . ?
Cu9 Cu4 Cu1 110.52(3) 3_565 . ?
Cu10 Cu4 Cu1 109.85(3) . . ?
Cu4 Cu4 Cu1 60.331(19) 3_565 . ?
Cu4 Cu4 Cu1 60.330(19) 2_665 . ?
Cu3 Cu4 Cu1 60.26(3) 3_565 . ?
S4 Cu4 Cu8 101.90(5) . . ?
Cu9 Cu4 Cu8 114.66(4) 3_565 . ?
Cu10 Cu4 Cu8 58.23(3) . . ?
Cu4 Cu4 Cu8 117.48(2) 3_565 . ?
Cu4 Cu4 Cu8 84.97(3) 2_665 . ?
Cu3 Cu4 Cu8 60.18(3) 3_565 . ?
Cu1 Cu4 Cu8 57.38(3) . . ?
P1 Cu5 S1 121.69(4) . . ?
P1 Cu5 S1 121.69(5) . 2_665 ?
S1 Cu5 S1 94.93(6) . 2_665 ?
P1 Cu5 S1 121.69(4) . 3_565 ?
S1 Cu5 S1 94.93(6) . 3_565 ?
S1 Cu5 S1 94.93(6) 2_665 3_565 ?
S2 Cu6 S1 141.69(7) . . ?
S2 Cu6 Cu7 53.22(5) . . ?
S1 Cu6 Cu7 135.83(5) . . ?
S2 Cu6 Cu2 130.66(5) . 3_565 ?
S1 Cu6 Cu2 87.24(5) . 3_565 ?
Cu7 Cu6 Cu2 90.05(3) . 3_565 ?
S2 Cu6 Cu2 139.57(6) . . ?
S1 Cu6 Cu2 48.92(4) . . ?
Cu7 Cu6 Cu2 92.81(4) . . ?
Cu2 Cu6 Cu2 59.47(4) 3_565 . ?
S2 Cu7 S3 134.72(7) . . ?
S2 Cu7 S6 127.65(6) . 3_565 ?
S3 Cu7 S6 89.21(5) . 3_565 ?
S2 Cu7 Cu3 127.71(6) . 3_565 ?
S3 Cu7 Cu3 95.08(5) . 3_565 ?
S6 Cu7 Cu3 50.25(4) 3_565 3_565 ?
S2 Cu7 Cu8 131.52(5) . . ?
S3 Cu7 Cu8 52.24(4) . . ?
S6 Cu7 Cu8 95.69(5) 3_565 . ?
Cu3 Cu7 Cu8 61.69(3) 3_565 . ?
S2 Cu7 Cu6 51.87(5) . . ?
S3 Cu7 Cu6 128.04(5) . . ?
S6 Cu7 Cu6 128.60(5) 3_565 . ?
Cu3 Cu7 Cu6 87.98(4) 3_565 . ?
Cu8 Cu7 Cu6 85.77(3) . . ?
S3 Cu8 Cu3 139.83(5) . . ?
S3 Cu8 Cu10 57.03(4) . . ?
Cu3 Cu8 Cu10 96.17(3) . . ?
S3 Cu8 Cu1 151.06(6) . . ?
Cu3 Cu8 Cu1 62.34(3) . . ?
Cu10 Cu8 Cu1 112.06(4) . . ?
S3 Cu8 Cu2 139.77(5) . . ?
Cu3 Cu8 Cu2 59.95(3) . . ?
Cu10 Cu8 Cu2 155.94(4) . . ?
Cu1 Cu8 Cu2 61.50(4) . . ?
S3 Cu8 Cu7 55.31(4) . . ?
Cu3 Cu8 Cu7 155.95(4) . . ?
Cu10 Cu8 Cu7 106.84(4) . . ?
Cu1 Cu8 Cu7 113.14(4) . . ?
Cu2 Cu8 Cu7 96.58(3) . . ?
S3 Cu8 Cu3 94.59(5) . 3_565 ?
Cu3 Cu8 Cu3 122.88(4) . 3_565 ?
Cu10 Cu8 Cu3 104.83(4) . 3_565 ?
Cu1 Cu8 Cu3 60.55(2) . 3_565 ?
Cu2 Cu8 Cu3 92.01(3) . 3_565 ?
Cu7 Cu8 Cu3 58.16(3) . 3_565 ?
S3 Cu8 Cu4 95.22(5) . . ?
Cu3 Cu8 Cu4 93.26(3) . . ?
Cu10 Cu8 Cu4 58.00(3) . . ?
Cu1 Cu8 Cu4 60.08(3) . . ?
Cu2 Cu8 Cu4 121.57(4) . . ?
Cu7 Cu8 Cu4 104.67(3) . . ?
Cu3 Cu8 Cu4 58.39(3) 3_565 . ?
S5 Cu9 S6 135.96(7) . . ?
S5 Cu9 Cu4 131.58(6) . 2_665 ?
S6 Cu9 Cu4 91.70(5) . 2_665 ?
S5 Cu9 Cu3 137.05(6) . . ?
S6 Cu9 Cu3 50.35(4) . . ?
Cu4 Cu9 Cu3 61.32(3) 2_665 . ?
S5 Cu9 S4 129.02(6) . 2_665 ?
S6 Cu9 S4 82.33(5) . 2_665 ?
Cu4 Cu9 S4 49.69(4) 2_665 2_665 ?
Cu3 Cu9 S4 91.61(4) . 2_665 ?
S5 Cu9 Cu10 52.94(5) . . ?
S6 Cu9 Cu10 135.31(5) . . ?
Cu4 Cu9 Cu10 89.57(4) 2_665 . ?
Cu3 Cu9 Cu10 92.76(3) . . ?
S4 Cu9 Cu10 128.98(5) 2_665 . ?
S5 Cu10 S3 129.59(7) . . ?
S5 Cu10 S4 126.53(7) . . ?
S3 Cu10 S4 93.34(6) . . ?
S5 Cu10 Cu4 130.87(6) . . ?
S3 Cu10 Cu4 96.72(5) . . ?
S4 Cu10 Cu4 52.35(4) . . ?
S5 Cu10 Cu8 128.14(5) . . ?
S3 Cu10 Cu8 53.09(4) . . ?
S4 Cu10 Cu8 101.83(5) . . ?
Cu4 Cu10 Cu8 63.77(3) . . ?
S5 Cu10 Cu9 51.62(5) . . ?
S3 Cu10 Cu9 127.00(5) . . ?
S4 Cu10 Cu9 129.54(5) . . ?
Cu4 Cu10 Cu9 89.87(4) . . ?
Cu8 Cu10 Cu9 84.87(3) . . ?
P2 Cu11 S6 123.46(7) . 3_565 ?
P2 Cu11 S4 121.54(6) . . ?
S6 Cu11 S4 92.82(6) 3_565 . ?
P2 Cu11 S3 124.87(7) . . ?
S6 Cu11 S3 92.59(5) 3_565 . ?
S4 Cu11 S3 92.81(5) . . ?
F1 F1 F1 60.00(3) 3_675 2_765 ?
F1 F1 B1 66.5(10) 3_675 . ?
F1 F1 B1 66.5(10) 2_765 . ?
C37 P1 C37 105.8(2) 3_565 2_665 ?
C37 P1 C37 105.8(2) 3_565 . ?
C37 P1 C37 105.8(2) 2_665 . ?
C37 P1 Cu5 113.0(2) 3_565 . ?
C37 P1 Cu5 113.0(2) 2_665 . ?
C37 P1 Cu5 113.0(2) . . ?
C58 P2 C44 110.2(3) . . ?
C58 P2 C51 104.5(3) . . ?
C44 P2 C51 117.3(3) . . ?
C58 P2 Cu11 109.3(2) . . ?
C44 P2 Cu11 105.2(2) . . ?
C51 P2 Cu11 110.3(2) . . ?
C1 S1 Cu5 130.22(19) . . ?
C1 S1 Cu2 116.06(19) . . ?
Cu5 S1 Cu2 113.67(7) . . ?
C1 S1 Cu6 104.05(19) . . ?
Cu5 S1 Cu6 95.01(5) . . ?
Cu2 S1 Cu6 69.29(4) . . ?
C7 S2 Cu6 125.4(2) . . ?
C7 S2 Cu7 142.8(2) . . ?
Cu6 S2 Cu7 74.91(6) . . ?
C13 S3 Cu8 117.05(19) . . ?
C13 S3 Cu7 111.2(2) . . ?
Cu8 S3 Cu7 72.45(5) . . ?
C13 S3 Cu10 111.3(2) . . ?
Cu8 S3 Cu10 69.88(5) . . ?
Cu7 S3 Cu10 132.40(7) . . ?
C13 S3 Cu11 127.16(19) . . ?
Cu8 S3 Cu11 115.71(7) . . ?
Cu7 S3 Cu11 87.00(5) . . ?
Cu10 S3 Cu11 84.08(5) . . ?
C19 S4 Cu4 119.0(2) . . ?
C19 S4 Cu11 130.9(2) . . ?
Cu4 S4 Cu11 110.05(6) . . ?
C19 S4 Cu10 110.5(2) . . ?
Cu4 S4 Cu10 69.41(5) . . ?
Cu11 S4 Cu10 84.07(5) . . ?
C19 S4 Cu9 114.9(2) . 3_565 ?
Cu4 S4 Cu9 63.48(4) . 3_565 ?
Cu11 S4 Cu9 87.87(5) . 3_565 ?
Cu10 S4 Cu9 125.71(6) . 3_565 ?
C25 S5 Cu9 135.9(2) . . ?
C25 S5 Cu10 130.2(2) . . ?
Cu9 S5 Cu10 75.44(6) . . ?
C31 S6 Cu3 100.6(2) . . ?
C31 S6 Cu11 146.2(2) . 2_665 ?
Cu3 S6 Cu11 112.88(7) . 2_665 ?
C31 S6 Cu9 94.8(2) . . ?
Cu3 S6 Cu9 68.98(5) . . ?
Cu11 S6 Cu9 92.67(6) 2_665 . ?
C31 S6 Cu7 115.4(2) . 2_665 ?
Cu3 S6 Cu7 67.33(5) . 2_665 ?
Cu11 S6 Cu7 83.37(5) 2_665 2_665 ?
Cu9 S6 Cu7 130.25(7) . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -57.8(7) . . . . ?
S1 C1 C2 C3 174.0(4) . . . . ?
C1 C2 C3 C4 53.6(7) . . . . ?
C2 C3 C4 C5 -55.4(8) . . . . ?
C3 C4 C5 C6 54.7(8) . . . . ?
C2 C1 C6 C5 56.8(7) . . . . ?
S1 C1 C6 C5 -171.1(4) . . . . ?
C4 C5 C6 C1 -53.0(7) . . . . ?
C12 C7 C8 C9 57.0(8) . . . . ?
S2 C7 C8 C9 -153.3(6) . . . . ?
C7 C8 C9 C10 -56.2(8) . . . . ?
C8 C9 C10 C11 57.3(8) . . . . ?
C9 C10 C11 C12 -57.1(8) . . . . ?
C8 C7 C12 C11 -55.1(8) . . . . ?
S2 C7 C12 C11 147.0(5) . . . . ?
C10 C11 C12 C7 53.3(8) . . . . ?
C18 C13 C14 C15 69.1(6) . . . . ?
S3 C13 C14 C15 -152.2(4) . . . . ?
C13 C14 C15 C16 -74.5(6) . . . . ?
C14 C15 C16 C17 73.4(6) . . . . ?
C15 C16 C17 C18 -73.9(6) . . . . ?
C14 C13 C18 C17 -63.0(6) . . . . ?
S3 C13 C18 C17 154.3(4) . . . . ?
C16 C17 C18 C13 71.1(6) . . . . ?
C24 C19 C20 C21 56.1(8) . . . . ?
S4 C19 C20 C21 -152.6(5) . . . . ?
C19 C20 C21 C22 -55.7(7) . . . . ?
C20 C21 C22 C23 56.4(7) . . . . ?
C21 C22 C23 C24 -54.6(8) . . . . ?
C20 C19 C24 C23 -55.3(8) . . . . ?
S4 C19 C24 C23 158.7(5) . . . . ?
C22 C23 C24 C19 53.5(8) . . . . ?
C30 C25 C26 C27 -63.0(7) . . . . ?
S5 C25 C26 C27 159.3(5) . . . . ?
C25 C26 C27 C28 61.2(7) . . . . ?
C26 C27 C28 C29 -58.4(7) . . . . ?
C27 C28 C29 C30 60.3(7) . . . . ?
C26 C25 C30 C29 61.1(7) . . . . ?
S5 C25 C30 C29 -159.2(5) . . . . ?
C28 C29 C30 C25 -61.5(6) . . . . ?
C36 C31 C32 C33 55.4(8) . . . . ?
S6 C31 C32 C33 173.3(4) . . . . ?
C31 C32 C33 C34 -53.5(8) . . . . ?
C32 C33 C34 C35 52.8(7) . . . . ?
C33 C34 C35 C36 -52.8(7) . . . . ?
C32 C31 C36 C35 -55.4(8) . . . . ?
S6 C31 C36 C35 -177.9(5) . . . . ?
C34 C35 C36 C31 54.8(7) . . . . ?
C42 C37 C38 C39 3.5(9) . . . . ?
P1 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 -2.7(9) . . . . ?
C38 C39 C40 C41 1.2(9) . . . . ?
C38 C39 C40 C43 178.0(6) . . . . ?
C39 C40 C41 C42 -0.7(10) . . . . ?
C43 C40 C41 C42 -177.5(6) . . . . ?
C38 C37 C42 C41 -3.0(9) . . . . ?
P1 C37 C42 C41 -178.8(5) . . . . ?
C40 C41 C42 C37 1.6(10) . . . . ?
C49 C44 C45 C46 -3.0(10) . . . . ?
P2 C44 C45 C46 -178.8(5) . . . . ?
C44 C45 C46 C47 0.3(10) . . . . ?
C45 C46 C47 C48 2.0(9) . . . . ?
C45 C46 C47 C50 179.3(6) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C50 C47 C48 C49 -178.8(6) . . . . ?
C45 C44 C49 C48 3.4(9) . . . . ?
P2 C44 C49 C48 179.2(5) . . . . ?
C47 C48 C49 C44 -1.2(10) . . . . ?
C56 C51 C52 C53 1.0(10) . . . . ?
P2 C51 C52 C53 -179.1(5) . . . . ?
C51 C52 C53 C54 -1.8(11) . . . . ?
C52 C53 C54 C55 2.8(11) . . . . ?
C52 C53 C54 C57 -178.7(7) . . . . ?
C53 C54 C55 C56 -3.0(11) . . . . ?
C57 C54 C55 C56 178.5(6) . . . . ?
C52 C51 C56 C55 -1.2(10) . . . . ?
P2 C51 C56 C55 179.0(5) . . . . ?
C54 C55 C56 C51 2.2(10) . . . . ?
C63 C58 C59 C60 -2.8(10) . . . . ?
P2 C58 C59 C60 180.0(6) . . . . ?
C58 C59 C60 C61 2.4(11) . . . . ?
C59 C60 C61 C62 -0.2(12) . . . . ?
C59 C60 C61 C64 180.0(7) . . . . ?
C60 C61 C62 C63 -1.5(11) . . . . ?
C64 C61 C62 C63 178.3(6) . . . . ?
C59 C58 C63 C62 1.1(9) . . . . ?
P2 C58 C63 C62 178.4(5) . . . . ?
C61 C62 C63 C58 1.0(10) . . . . ?
F2 B1 F1 F1 -170(6) 3_675 . . 3_675 ?
F2 B1 F1 F1 -60(6) 2_765 . . 3_675 ?
F2 B1 F1 F1 79(7) . . . 3_675 ?
F1 B1 F1 F1 66.1(6) 2_765 . . 3_675 ?
F2 B1 F1 F1 124(6) 3_675 . . 2_765 ?
F2 B1 F1 F1 -126(6) 2_765 . . 2_765 ?
F2 B1 F1 F1 13(7) . . . 2_765 ?
F1 B1 F1 F1 -66.1(6) 3_675 . . 2_765 ?
C42 C37 P1 C37 -109.1(6) . . . 3_565 ?
C38 C37 P1 C37 75.2(4) . . . 3_565 ?
C42 C37 P1 C37 139.0(6) . . . 2_665 ?
C38 C37 P1 C37 -36.7(5) . . . 2_665 ?
C42 C37 P1 Cu5 14.9(6) . . . . ?
C38 C37 P1 Cu5 -160.7(4) . . . . ?
C63 C58 P2 C44 109.1(5) . . . . ?
C59 C58 P2 C44 -73.7(6) . . . . ?
C63 C58 P2 C51 -124.1(5) . . . . ?
C59 C58 P2 C51 53.1(6) . . . . ?
C63 C58 P2 Cu11 -6.1(6) . . . . ?
C59 C58 P2 Cu11 171.1(5) . . . . ?
C49 C44 P2 C58 159.3(5) . . . . ?
C45 C44 P2 C58 -25.0(6) . . . . ?
C49 C44 P2 C51 40.0(6) . . . . ?
C45 C44 P2 C51 -144.3(5) . . . . ?
C49 C44 P2 Cu11 -83.0(5) . . . . ?
C45 C44 P2 Cu11 92.7(5) . . . . ?
C56 C51 P2 C58 -2.1(6) . . . . ?
C52 C51 P2 C58 178.0(5) . . . . ?
C56 C51 P2 C44 120.1(5) . . . . ?
C52 C51 P2 C44 -59.8(6) . . . . ?
C56 C51 P2 Cu11 -119.5(5) . . . . ?
C52 C51 P2 Cu11 60.6(6) . . . . ?
C6 C1 S1 Cu5 51.9(5) . . . . ?
C2 C1 S1 Cu5 -177.5(3) . . . . ?
C6 C1 S1 Cu2 -125.3(4) . . . . ?
C2 C1 S1 Cu2 5.3(5) . . . . ?
C6 C1 S1 Cu6 161.1(4) . . . . ?
C2 C1 S1 Cu6 -68.3(5) . . . . ?
C8 C7 S2 Cu6 -16.3(8) . . . . ?
C12 C7 S2 Cu6 134.7(4) . . . . ?
C8 C7 S2 Cu7 -130.3(6) . . . . ?
C12 C7 S2 Cu7 20.7(7) . . . . ?
C18 C13 S3 Cu8 22.1(5) . . . . ?
C14 C13 S3 Cu8 -111.3(5) . . . . ?
C18 C13 S3 Cu7 102.6(5) . . . . ?
C14 C13 S3 Cu7 -30.8(5) . . . . ?
C18 C13 S3 Cu10 -55.5(5) . . . . ?
C14 C13 S3 Cu10 171.1(4) . . . . ?
C18 C13 S3 Cu11 -154.5(4) . . . . ?
C14 C13 S3 Cu11 72.1(6) . . . . ?
C24 C19 S4 Cu4 -56.6(7) . . . . ?
C20 C19 S4 Cu4 157.7(4) . . . . ?
C24 C19 S4 Cu11 120.8(6) . . . . ?
C20 C19 S4 Cu11 -24.8(7) . . . . ?
C24 C19 S4 Cu10 20.5(7) . . . . ?
C20 C19 S4 Cu10 -125.1(5) . . . . ?
C24 C19 S4 Cu9 -128.8(6) . . . 3_565 ?
C20 C19 S4 Cu9 85.5(5) . . . 3_565 ?
C26 C25 S5 Cu9 -158.3(4) . . . . ?
C30 C25 S5 Cu9 67.2(6) . . . . ?
C26 C25 S5 Cu10 -44.7(6) . . . . ?
C30 C25 S5 Cu10 -179.3(3) . . . . ?
C36 C31 S6 Cu3 -131.4(4) . . . . ?
C32 C31 S6 Cu3 107.3(5) . . . . ?
C36 C31 S6 Cu11 40.2(6) . . . 2_665 ?
C32 C31 S6 Cu11 -81.1(6) . . . 2_665 ?
C36 C31 S6 Cu9 -61.9(4) . . . . ?
C32 C31 S6 Cu9 176.8(5) . . . . ?
C36 C31 S6 Cu7 158.8(4) . . . 2_665 ?
C32 C31 S6 Cu7 37.5(6) . . . 2_665 ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.085




####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2109289'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2021-09-12 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C159.5 H242.75 Cl Cu28 N3 P3 S18'
_chemical_formula_sum            'C159.50 H242.75 Cl Cu28 N3 P3 S18'
_chemical_formula_weight         4686.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.8639(13)
_cell_length_b                   32.229(2)
_cell_length_c                   26.6451(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.576(5)
_cell_angle_gamma                90
_cell_volume                     19633(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.05
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.613
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             9531
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121390
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.628
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27373
_reflns_number_total             35866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.812
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2038
_refine_ls_number_reflns         35866
_refine_ls_number_restraints     1768
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+106.9192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C9CA-C8CA = C8CA-C3DA = C3DA-C0DA = C0EA-C0DA = C2DA-C0EA = C9CA-C2DA
 1.56 with sigma of 0.01
 C9CA-C3DA
 2.56 with sigma of 0.01
 C8CA-C0DA
 2.56 with sigma of 0.01
 C3DA-C0EA
 2.56 with sigma of 0.01
 C0DA-C2DA
 2.56 with sigma of 0.01
 C0EA-C9CA
 2.56 with sigma of 0.01
 C2DA-C8CA
 2.56 with sigma of 0.01
 C9CA-C0DA
 2.93 with sigma of 0.01
 C2DA-C3DA
 2.93 with sigma of 0.01
 C0EA-C8CA
 2.93 with sigma of 0.01
 Cl2-C178_$1
 3 with sigma of 0.01
 P1-C6DA
 1.86 with sigma of 0.01
 P1-C178
 2.81 with sigma of 0.01
 P1-C7DA
 2.81 with sigma of 0.01
 C185-C164 = C185-C173 = C7CA-C173 = C8BA-C7CA = C8BA-C154 = C164-C154
 1.54 with sigma of 0.01
 C164-C173
 2.54 with sigma of 0.01
 C185-C7CA
 2.54 with sigma of 0.01
 C173-C8BA
 2.54 with sigma of 0.01
 C7CA-C154
 2.54 with sigma of 0.01
 C8BA-C164
 2.54 with sigma of 0.01
 C154-C185
 2.54 with sigma of 0.01
 C164-C7CA
 2.93 with sigma of 0.01
 C185-C8BA
 2.93 with sigma of 0.01
 C173-C154
 2.93 with sigma of 0.01
 S0A-C9CA
 1.837 with sigma of 0.01
 S0A-C8CA
 2.757 with sigma of 0.01
 S0A-C2DA
 2.757 with sigma of 0.01
 C8-S41 = C8-H8 = C8-C29 = C8-C40
 1.857 with sigma of 0.01
 C7BA-P1
 2.826 with sigma of 0.01
 P1-C107
 2.826 with sigma of 0.01
 P2-C7BA
 1.857 with sigma of 0.01
 P2-C103
 2.826 with sigma of 0.01
 P2-C85
 2.826 with sigma of 0.01
 S1-C154
 2.757 with sigma of 0.01
 S1-C185
 2.757 with sigma of 0.01
 S1-C164
 1.857 with sigma of 0.01
3. Restrained planarity
 C2DA, C9CA, C0DA, C3DA
 with sigma of 0.1
 C2DA, C0EA, C8CA, C3DA
 with sigma of 0.1
 C0EA, C0DA, C9CA, C8CA
 with sigma of 0.1
 C185, C164, C7CA, C8BA
 with sigma of 0.1
 C185, C173, C154, C8BA
 with sigma of 0.1
 P1, C85, C107, C2BA, C141, C103, C7BA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C9CA \\sim C2DA \\sim C0EA \\sim C0DA \\sim C3DA \\sim C8CA \\sim S0A: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
S0A \\sim C164 \\sim C185 \\sim C173 \\sim C7CA \\sim C8BA \\sim C154: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C6DA \\sim C178 \\sim C169 \\sim C9DA \\sim C8DA \\sim C7DA \\sim P1: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
N146 \\sim C4CA \\sim C3CA \\sim C2CA \\sim C1CA \\sim C0CA \\sim P2: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C160 \\sim C73 \\sim C79 \\sim C102 \\sim C112 \\sim C180 \\sim S32: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C106 \\sim C30 \\sim C50 \\sim C5AA \\sim C6AA \\sim C129: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
N90 \\sim C96 \\sim C183 \\sim C3BA \\sim C4AA \\sim C3AA \\sim P43 \\sim C11
\\sim C13 \\sim C52 \\sim C61 \\sim C122 \\sim C165 \\sim C170 \\sim C7AA \\sim
C127 \\sim C188 \\sim C8AA \\sim C162: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Cl2 \\sim C9BA \\sim Cl3: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Cu0A \\sim P1 \\sim C85 \\sim C107 \\sim C2BA \\sim C141 \\sim C103 \\sim C7BA
\\sim C178 \\sim C6DA \\sim C169 \\sim C9DA \\sim C8DA \\sim C7DA: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
S32 \\sim C79 \\sim C73 \\sim C160 \\sim C180 \\sim C112 \\sim C102: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C170) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C176) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C188) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C4BA) \\sim Ueq,
Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C1CA)
\\sim Ueq, Uanis(C2CA) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C5CA) \\sim Ueq,
Uanis(C3CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq,
Uanis(C7CA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C9CA) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C8CA) \\sim Ueq,
Uanis(C0DA) \\sim Ueq, Uanis(C2DA) \\sim Ueq, Uanis(C7DA) \\sim Ueq,
Uanis(C6DA) \\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C169) \\sim Ueq,
Uanis(C9DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C0EA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu0A) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C7BA)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C2BA) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C6DA) \\sim Ueq,
Uanis(C7DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C9DA) \\sim Ueq,
Uanis(C169) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: P2(0.75) C143(0.75) H143(0.75) Cu1A(0.75) C154(0.5) H15E(0.5)
 H15F(0.5) C164(0.5) H164(0.5) C173(0.5) H17A(0.5) H17B(0.5) C185(0.5)
 H18E(0.5) H18F(0.5) C186(0.75) H186(0.75) C5BA(0.75) H5BA(0.75) C6BA(0.75)
 H6BA(0.75) H7BA(0.25) H85(0.75) S0A(0.5) C5CA(0.75) C6CA(0.75) H6CA(0.75)
 C7CA(0.5) H7CA(0.5) H7CB(0.5) C8BA(0.5) H8BA(0.5) H8BB(0.5) Cl2(0.5) Cl3(0.5)
 C9BA(0.5) H9BA(0.5) H9BB(0.5) C9CA(0.5) H9CA(0.5) C3DA(0.5) H3DA(0.5)
 H3DB(0.5) C8CA(0.5) H8CA(0.5) H8CB(0.5) C0DA(0.5) H0DA(0.5) H0DB(0.5)
 Cu0A(0.25) P1(0.25) C2DA(0.5) H2DA(0.5) H2DB(0.5) C7DA(0.25) H7DA(0.25)
 C6DA(0.25) C178(0.25) H178(0.25) C169(0.25) C9DA(0.25) H9DA(0.25) C8DA(0.25)
 H8DA(0.25) C0EA(0.5) H0EA(0.5) H0EB(0.5) S1(0.5)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12), C23(H23), C24(H24), C27(H27), C30(H30), C35(H35), C45(H45),
 C47(H47), C51(H51), C55(H55), C65(H65), C69(H69), C79(H79), C92(H92),
 C125(H125), C157(H157), C164(H164), C9CA(H9CA)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B),
  C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C1BA(H1BA,H1BB), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C54(H54A,H54B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B),
  C68(H68A,H68B), C73(H73A,H73B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,
 H78B), C80(H80A,H80B), C81(H81A,H81B), C84(H84A,H84B), C86(H86A,H86B),
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C93(H93A,H93B),
  C94(H94A,H94B), C95(H95A,H95B), C97(H97A,H97B), C98(H98A,H98B), C100(H10C,
 H10D), C102(H10E,H10F), C104(H10G,H10H), C105(H10I,H10J), C106(H10K,H10L),
 C108(H10M,H10N), C109(H10O,H10P), C112(H11A,H11B), C113(H11C,H11D), C114(H11E,
 H11F), C115(H11G,H11H), C128(H12A,H12B), C129(H12C,H12D), C131(H13A,H13B),
 C133(H13C,H13D), C135(H13E,H13F), C137(H13G,H13H), C142(H14C,H14D), C144(H14E,
 H14F), C151(H15C,H15D), C154(H15E,H15F), C158(H15G,H15H), C160(H16A,H16B),
 C168(H16C,H16D), C173(H17A,H17B), C176(H17C,H17D), C179(H17E,H17F), C180(H18C,
 H18D), C185(H18E,H18F), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB),
 C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C0BA(H0BA,H0BB), C9AA(H9AA,H9AB), C4BA(H4BA,
 H4BB), C7CA(H7CA,H7CB), C8BA(H8BA,H8BB), C9BA(H9BA,H9BB), C3DA(H3DA,H3DB),
 C8CA(H8CA,H8CB), C0DA(H0DA,H0DB), C2DA(H2DA,H2DB), C0EA(H0EA,H0EB)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C31(H31), C38(H38), C52(H52), C53(H53), C56(H56), C61(H61),
 C71(H71), C72(H72), C77(H77), C83(H83), N90(H90), C117(H117), C119(H119),
 C120(H120), C122(H122), C127(H127), C139(H139), C143(H143), N146(H146),
 C162(H162), C165(H165), C170(H170), C183(H183), C186(H186), C188(H188),
 C3AA(H3AA), C4AA(H4AA), C8AA(H8AA), C7AA(H7AA), C5BA(H5BA), C6BA(H6BA),
 C7BA(H7BA), C103(H103), C141(H141), C2BA(H2BA), C107(H107), C85(H85),
 C3BA(H3BA), C1CA(H1CA), C2CA(H2CA), C3CA(H3CA), C4CA(H4CA), C6CA(H6CA),
 C7DA(H7DA), C178(H178), C9DA(H9DA), C8DA(H8DA)
6.d Fitted hexagon refined as free rotating group:
 C7BA(C103,C141,C2BA,C107,C85), C7DA(C6DA,C178,C169,C9DA,C8DA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30213(4) 0.03606(3) 0.24946(3) 0.02422(19) Uani 1 1 d . . . . .
Cu2 Cu 0.38969(4) 0.06719(3) 0.29836(3) 0.0261(2) Uani 1 1 d . . . . .
Cu3 Cu 0.25385(4) -0.02430(3) 0.30104(3) 0.0260(2) Uani 1 1 d . . . . .
Cu4 Cu 0.39308(4) 0.06379(3) 0.20417(3) 0.0274(2) Uani 1 1 d . . . . .
Cu5 Cu 0.23150(4) 0.08074(3) 0.19543(3) 0.0276(2) Uani 1 1 d . . . . .
Cu6 Cu 0.25674(5) -0.02765(3) 0.19944(4) 0.0299(2) Uani 1 1 d . . . . .
Cu7 Cu 0.30190(4) 0.02987(3) 0.15179(3) 0.0284(2) Uani 1 1 d . . . . .
Cu8 Cu 0.36236(4) -0.01628(3) 0.30409(3) 0.0267(2) Uani 1 1 d . . . . .
Cu9 Cu 0.22751(4) 0.08456(3) 0.29187(3) 0.0272(2) Uani 1 1 d . . . . .
Cu10 Cu 0.29266(4) 0.03650(3) 0.34635(3) 0.0261(2) Uani 1 1 d . . . . .
Cu11 Cu 0.36409(4) -0.02017(3) 0.20682(3) 0.0285(2) Uani 1 1 d . . . . .
Cu12 Cu 0.18521(4) 0.02550(3) 0.24570(4) 0.0290(2) Uani 1 1 d . . . . .
Cu13 Cu 0.32544(4) 0.11429(3) 0.24560(4) 0.0274(2) Uani 1 1 d . . . . .
Cu14 Cu 0.47331(4) 0.01138(3) 0.30886(4) 0.0312(2) Uani 1 1 d . . . . .
Cu15 Cu 0.47140(5) 0.00518(3) 0.19795(4) 0.0352(2) Uani 1 1 d . . . . .
Cu16 Cu 0.18350(4) 0.05678(4) 0.37996(4) 0.0369(2) Uani 1 1 d . . . . .
Cu17 Cu 0.28141(5) 0.15245(4) 0.16695(4) 0.0405(3) Uani 1 1 d . . . . .
Cu18 Cu 0.38753(6) -0.09098(3) 0.26131(4) 0.0472(3) Uani 1 1 d . . . . .
Cu19 Cu 0.14903(5) -0.01666(4) 0.16857(4) 0.0437(3) Uani 1 1 d . . . . .
Cu20 Cu 0.14386(5) -0.00966(4) 0.32552(4) 0.0379(2) Uani 1 1 d . . . . .
Cu21 Cu 0.36326(4) 0.09187(3) 0.38881(4) 0.0325(2) Uani 1 1 d . . . . .
Cu22 Cu 0.37181(5) 0.08941(3) 0.11161(4) 0.0346(2) Uani 1 1 d . . . . .
Cu23 Cu 0.19690(5) 0.04479(4) 0.10600(4) 0.0410(3) Uani 1 1 d . . . . .
Cu24 Cu 0.28134(5) 0.15347(4) 0.32262(4) 0.0405(3) Uani 1 1 d . . . . .
S25 S 0.27528(7) 0.06357(5) 0.42324(6) 0.0255(3) Uani 1 1 d . . . . .
Cu26 Cu 0.25339(6) 0.11813(4) 0.04852(4) 0.0497(3) Uani 1 1 d . . . . .
Cu27 Cu 0.23496(7) 0.13123(4) 0.43374(5) 0.0570(4) Uani 1 1 d . . . . .
S28 S 0.20012(8) 0.11699(6) 0.12753(6) 0.0325(4) Uani 1 1 d . . . . .
S29 S 0.44191(8) -0.05576(5) 0.32262(6) 0.0313(3) Uani 1 1 d . . . . .
S30 S 0.19220(7) 0.12511(5) 0.35402(6) 0.0318(3) Uani 1 1 d . . . . .
S31 S 0.28937(8) 0.05213(5) 0.07179(6) 0.0299(3) Uani 1 1 d . . . . .
S32 S 0.28879(8) 0.17993(5) 0.24453(8) 0.0369(4) Uani 1 1 d . U . . .
S33 S 0.44707(7) 0.06060(5) 0.36815(6) 0.0265(3) Uani 1 1 d . . . . .
Cu34 Cu 0.26193(7) -0.09407(4) 0.25495(5) 0.0528(3) Uani 1 1 d . . . . .
S35 S 0.54465(7) 0.02065(5) 0.25236(6) 0.0323(3) Uani 1 1 d . . . . .
S36 S 0.45216(7) 0.05533(5) 0.13735(6) 0.0304(3) Uani 1 1 d . . . . .
S37 S 0.11682(8) 0.01086(6) 0.40233(7) 0.0389(4) Uani 1 1 d . . . . .
S38 S 0.33026(8) 0.15756(6) 0.39602(7) 0.0361(4) Uani 1 1 d . . . . .
S39 S 0.44222(8) -0.06328(5) 0.19685(6) 0.0353(4) Uani 1 1 d . . . . .
P40 P 0.22603(8) 0.14646(6) -0.02299(7) 0.0338(4) Uani 1 1 d . . . . .
S41 S 0.18704(9) -0.07691(6) 0.31436(6) 0.0372(4) Uani 1 1 d D . . . .
S42 S 0.09773(8) -0.01091(6) 0.24621(7) 0.0377(4) Uani 1 1 d . . . . .
P43 P 0.20420(8) 0.16363(6) 0.50064(7) 0.0362(4) Uani 1 1 d . U . . .
S44 S 0.33327(8) 0.15236(6) 0.09484(7) 0.0342(4) Uani 1 1 d . . . . .
S45 S 0.11155(8) 0.01253(7) 0.09904(7) 0.0405(4) Uani 1 1 d . . . . .
S46 S 0.19131(10) -0.08175(6) 0.18558(7) 0.0457(5) Uani 1 1 d . . . . .
P2 P 0.05060(15) -0.13967(11) 0.25833(12) 0.0582(9) Uani 0.75 1 d D U P A 1
C5 C 0.5069(3) 0.1264(2) 0.3206(3) 0.0348(15) Uani 1 1 d . U . . .
H5A H 0.469510 0.139752 0.314368 0.042 Uiso 1 1 calc R . . . .
H5B H 0.514797 0.108005 0.292635 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4189(3) 0.1856(2) 0.0337(3) 0.0339(15) Uani 1 1 d . U . . .
H7A H 0.393059 0.180069 0.005393 0.041 Uiso 1 1 calc R . . . .
H7B H 0.442064 0.160897 0.039966 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1959(3) -0.1061(2) 0.3727(2) 0.0381(16) Uani 1 1 d D U . . .
H8 H 0.212149 -0.133738 0.366568 0.046 Uiso 1 1 calc DR . . . .
C9 C 0.1958(3) 0.2175(3) 0.0293(3) 0.0402(17) Uani 1 1 d . U . . .
H9 H 0.219877 0.206642 0.054352 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3477(3) 0.2354(2) 0.0714(3) 0.0392(17) Uani 1 1 d . U . . .
H10A H 0.319695 0.231323 0.044309 0.047 Uiso 1 1 calc R . . . .
H10B H 0.326162 0.241942 0.101602 0.047 Uiso 1 1 calc R . . . .
C11 C 0.1998(4) 0.2195(3) 0.4907(4) 0.0568(16) Uani 1 1 d . U . . .
C12 C 0.5040(3) 0.1013(2) 0.3688(3) 0.0298(14) Uani 1 1 d . U . . .
H12 H 0.494547 0.120646 0.395920 0.036 Uiso 1 1 calc R . . . .
C13 C 0.1334(5) 0.1494(4) 0.5264(5) 0.079(2) Uani 1 1 d . U . . .
C14 C 0.5550(4) 0.1593(3) 0.3244(3) 0.0464(19) Uani 1 1 d . U . . .
H14A H 0.545233 0.179180 0.350329 0.056 Uiso 1 1 calc R . . . .
H14B H 0.557584 0.174137 0.292790 0.056 Uiso 1 1 calc R . . . .
C15 C 0.6183(4) -0.0338(3) 0.2040(3) 0.053(2) Uani 1 1 d . U . . .
H15A H 0.642390 -0.009566 0.197980 0.063 Uiso 1 1 calc R . . . .
H15B H 0.589933 -0.035782 0.176802 0.063 Uiso 1 1 calc R . . . .
C16 C 0.1820(3) 0.1187(2) -0.0700(3) 0.0391(17) Uani 1 1 d . U . . .
C17 C 0.2902(3) 0.1617(2) -0.0594(3) 0.0350(15) Uani 1 1 d . U . . .
C18 C 0.4258(4) 0.2620(2) 0.0136(3) 0.0443(18) Uani 1 1 d . U . . .
H18A H 0.401216 0.259685 -0.016156 0.053 Uiso 1 1 calc R . . . .
H18B H 0.452995 0.284632 0.008506 0.053 Uiso 1 1 calc R . . . .
C19 C 0.1864(3) 0.1953(2) -0.0151(3) 0.0358(16) Uani 1 1 d . U . . .
C20 C 0.6106(4) 0.1142(3) 0.3857(4) 0.052(2) Uani 1 1 d . U . . .
H20A H 0.647795 0.100799 0.392553 0.062 Uiso 1 1 calc R . . . .
H20B H 0.602282 0.132780 0.413400 0.062 Uiso 1 1 calc R . . . .
C21 C 0.4553(5) -0.1306(3) 0.1363(4) 0.062(2) Uani 1 1 d . U . . .
H21A H 0.497023 -0.128707 0.142844 0.074 Uiso 1 1 calc R . . . .
H21B H 0.437814 -0.146668 0.163002 0.074 Uiso 1 1 calc R . . . .
C22 C 0.0904(3) 0.1389(3) 0.0924(3) 0.0449(18) Uani 1 1 d . U . . .
H22A H 0.111247 0.152252 0.065317 0.054 Uiso 1 1 calc R . . . .
H22B H 0.083242 0.110299 0.082828 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3827(3) 0.1954(2) 0.0797(2) 0.0289(14) Uani 1 1 d . U . . .
H23 H 0.409368 0.199612 0.108241 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2855(3) 0.0249(2) 0.4737(2) 0.0284(14) Uani 1 1 d . U . . .
H24 H 0.282734 -0.002832 0.458865 0.034 Uiso 1 1 calc R . . . .
C25 C 0.3018(4) 0.2020(3) -0.0744(3) 0.0432(18) Uani 1 1 d . U . . .
H25 H 0.276414 0.223549 -0.066626 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5627(3) 0.0815(2) 0.3819(3) 0.0381(16) Uani 1 1 d . U . . .
H26A H 0.559674 0.066870 0.413590 0.046 Uiso 1 1 calc R . . . .
H26B H 0.572736 0.061396 0.356232 0.046 Uiso 1 1 calc R . . . .
C27 C 0.1280(3) 0.1399(3) 0.1397(3) 0.0405(17) Uani 1 1 d . U . . .
H27 H 0.108642 0.123230 0.165478 0.049 Uiso 1 1 calc R . . . .
N28 N 0.3252(3) 0.1296(2) -0.0695(3) 0.0491(17) Uani 1 1 d . . . . .
C29 C 0.2378(4) -0.0788(2) 0.4129(3) 0.0417(17) Uani 1 1 d D U . . .
H29A H 0.276637 -0.075044 0.399279 0.050 Uiso 1 1 calc R . . . .
H29B H 0.220763 -0.051644 0.418615 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3818(5) 0.2000(3) 0.4057(4) 0.0562(16) Uani 1 1 d . U . . .
H30 H 0.410088 0.199759 0.378247 0.067 Uiso 1 1 calc R . . . .
C31 C 0.3530(4) 0.2092(3) -0.1016(3) 0.055(2) Uani 1 1 d . U . . .
H31 H 0.362255 0.235797 -0.112322 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6145(4) 0.1392(3) 0.3368(4) 0.056(2) Uani 1 1 d . U . . .
H32A H 0.625864 0.121035 0.309620 0.067 Uiso 1 1 calc R . . . .
H32B H 0.644077 0.160599 0.340460 0.067 Uiso 1 1 calc R . . . .
C33 C 0.3451(3) 0.0295(3) 0.4983(3) 0.0416(17) Uani 1 1 d . U . . .
H33A H 0.375181 0.024859 0.473529 0.050 Uiso 1 1 calc R . . . .
H33B H 0.349492 0.057548 0.511007 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1448(4) 0.2004(3) 0.3277(4) 0.064(3) Uani 1 1 d . U . . .
H34A H 0.173929 0.202775 0.301590 0.076 Uiso 1 1 calc R . . . .
H34B H 0.162017 0.210591 0.358773 0.076 Uiso 1 1 calc R . . . .
C35 C 0.5153(3) 0.0902(2) 0.1438(3) 0.0364(16) Uani 1 1 d . U . . .
H35 H 0.544503 0.075915 0.164656 0.044 Uiso 1 1 calc R . . . .
C36 C 0.4595(4) 0.2220(3) 0.0210(3) 0.0430(18) Uani 1 1 d . U . . .
H36A H 0.487926 0.225617 0.047943 0.052 Uiso 1 1 calc R . . . .
H36B H 0.480720 0.215598 -0.009410 0.052 Uiso 1 1 calc R . . . .
C37 C 0.3880(4) 0.2713(2) 0.0587(3) 0.0444(18) Uani 1 1 d . U . . .
H37A H 0.364651 0.295795 0.051811 0.053 Uiso 1 1 calc R . . . .
H37B H 0.413020 0.277248 0.087423 0.053 Uiso 1 1 calc R . . . .
C38 C 0.1323(4) 0.2712(3) 0.0002(4) 0.055(2) Uani 1 1 d . U . . .
H38 H 0.114580 0.296910 0.004867 0.066 Uiso 1 1 calc R . . . .
C39 C 0.0325(4) 0.1607(3) 0.1000(4) 0.057(2) Uani 1 1 d . U . . .
H39A H 0.010835 0.160996 0.068514 0.069 Uiso 1 1 calc R . . . .
H39B H 0.009696 0.145353 0.124251 0.069 Uiso 1 1 calc R . . . .
C40 C 0.1291(3) -0.1089(3) 0.4005(3) 0.0475(19) Uani 1 1 d D U . . .
H40A H 0.113963 -0.081347 0.407234 0.057 Uiso 1 1 calc R . . . .
H40B H 0.101335 -0.123556 0.379169 0.057 Uiso 1 1 calc R . . . .
C41 C 0.5022(4) 0.1314(3) 0.1689(3) 0.048(2) Uani 1 1 d . U . . .
H41A H 0.471331 0.145478 0.150325 0.058 Uiso 1 1 calc R . . . .
H41B H 0.488362 0.126382 0.202631 0.058 Uiso 1 1 calc R . . . .
C42 C -0.0024(4) -0.0006(4) 0.3916(4) 0.064(3) Uani 1 1 d . U . . .
H42A H 0.005067 -0.015843 0.360969 0.076 Uiso 1 1 calc R . . . .
H42B H 0.000378 -0.019919 0.419484 0.076 Uiso 1 1 calc R . . . .
C43 C 0.0797(4) 0.1503(3) 0.3713(5) 0.072(3) Uani 1 1 d . U . . .
H43A H 0.094234 0.157674 0.404386 0.086 Uiso 1 1 calc R . . . .
H43B H 0.067784 0.121389 0.372058 0.086 Uiso 1 1 calc R . . . .
C44 C 0.1806(4) -0.1091(3) 0.4849(3) 0.050(2) Uani 1 1 d . U . . .
H44A H 0.184996 -0.124932 0.515632 0.060 Uiso 1 1 calc R . . . .
H44B H 0.163739 -0.082374 0.493249 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4365(4) -0.0660(3) 0.3904(3) 0.050(2) Uani 1 1 d . U . . .
H45 H 0.410767 -0.044216 0.403320 0.060 Uiso 1 1 calc R . . . .
C1BA C 0.4681(4) -0.1269(3) 0.0437(3) 0.051(2) Uani 1 1 d . U . . .
H1BA H 0.457207 -0.139642 0.011964 0.062 Uiso 1 1 calc R . . . .
H1BB H 0.510477 -0.127111 0.046099 0.062 Uiso 1 1 calc R . . . .
C47 C 0.5864(3) -0.0282(3) 0.2528(3) 0.0397(17) Uani 1 1 d . U . . .
H47 H 0.558681 -0.051194 0.256363 0.048 Uiso 1 1 calc R . . . .
C48 C 0.1361(4) 0.1837(3) 0.1598(4) 0.052(2) Uani 1 1 d . U . . .
H48A H 0.159686 0.199576 0.136598 0.063 Uiso 1 1 calc R . . . .
H48B H 0.156836 0.182610 0.191730 0.063 Uiso 1 1 calc R . . . .
C49 C 0.2364(4) 0.0298(3) 0.5117(3) 0.0423(18) Uani 1 1 d . U . . .
H49A H 0.236065 0.058090 0.524161 0.051 Uiso 1 1 calc R . . . .
H49B H 0.199051 0.024558 0.495263 0.051 Uiso 1 1 calc R . . . .
C50 C 0.4150(5) 0.1943(3) 0.4554(4) 0.0641(17) Uani 1 1 d . U . . .
H50A H 0.387136 0.191862 0.482439 0.077 Uiso 1 1 calc R . . . .
H50B H 0.437425 0.168780 0.454138 0.077 Uiso 1 1 calc R . . . .
C51 C 0.3166(4) 0.0157(2) 0.0243(3) 0.0381(17) Uani 1 1 d . U . . .
H51 H 0.330861 -0.009366 0.041344 0.046 Uiso 1 1 calc R . . . .
C52 C 0.1969(5) 0.3029(4) 0.4671(5) 0.0719(18) Uani 1 1 d . U . . .
H52 H 0.193221 0.331075 0.460343 0.086 Uiso 1 1 calc R . . . .
C53 C 0.3891(4) 0.1766(3) -0.1121(3) 0.055(2) Uani 1 1 d . U . . .
H53 H 0.423348 0.180774 -0.129912 0.066 Uiso 1 1 calc R . . . .
C54 C -0.0080(4) 0.0077(4) 0.2014(4) 0.063(3) Uani 1 1 d . U . . .
H54A H -0.016708 -0.021651 0.204575 0.075 Uiso 1 1 calc R . . . .
H54B H 0.012317 0.011628 0.169943 0.075 Uiso 1 1 calc R . . . .
C55 C 0.0437(4) 0.0331(3) 0.3982(4) 0.051(2) Uani 1 1 d . U . . .
H55 H 0.041940 0.051537 0.368940 0.062 Uiso 1 1 calc R . . . .
C56 C 0.1694(4) 0.2553(3) 0.0357(3) 0.051(2) Uani 1 1 d . U . . .
H56 H 0.176831 0.270377 0.064879 0.061 Uiso 1 1 calc R . . . .
C57 C 0.2480(5) -0.0940(4) 0.0944(4) 0.070(3) Uani 1 1 d . U . . .
H57A H 0.240442 -0.065140 0.086241 0.084 Uiso 1 1 calc R . . . .
H57B H 0.284648 -0.095419 0.112946 0.084 Uiso 1 1 calc R . . . .
C58 C 0.3037(4) 0.0049(3) 0.5795(3) 0.059(2) Uani 1 1 d . U . . .
H58A H 0.308420 -0.015455 0.606104 0.071 Uiso 1 1 calc R . . . .
H58B H 0.306823 0.032264 0.594385 0.071 Uiso 1 1 calc R . . . .
C59 C 0.0606(4) -0.0552(3) 0.0532(3) 0.056(2) Uani 1 1 d . U . . .
H59A H 0.024327 -0.039737 0.054428 0.067 Uiso 1 1 calc R . . . .
H59B H 0.065104 -0.070076 0.084649 0.067 Uiso 1 1 calc R . . . .
C60 C 0.1396(4) -0.1322(3) 0.4486(3) 0.049(2) Uani 1 1 d . U . . .
H60A H 0.156448 -0.159056 0.440857 0.059 Uiso 1 1 calc R . . . .
H60B H 0.102454 -0.136929 0.464853 0.059 Uiso 1 1 calc R . . . .
C61 C 0.2421(5) 0.2466(3) 0.5087(4) 0.0644(17) Uani 1 1 d . U . . .
H61 H 0.271920 0.236719 0.529464 0.077 Uiso 1 1 calc R . . . .
C63 C 0.2410(4) -0.1027(3) 0.4608(3) 0.0429(18) Uani 1 1 d . U . . .
H63A H 0.266217 -0.088043 0.484323 0.052 Uiso 1 1 calc R . . . .
H63B H 0.258439 -0.129556 0.454346 0.052 Uiso 1 1 calc R . . . .
C64 C 0.4076(6) -0.1045(4) 0.4020(4) 0.073(3) Uani 1 1 d . U . . .
H64A H 0.427398 -0.127035 0.385076 0.087 Uiso 1 1 calc R . . . .
H64B H 0.367665 -0.103476 0.389435 0.087 Uiso 1 1 calc R . . . .
C65 C 0.1274(4) 0.1556(3) 0.3338(4) 0.0473(19) Uani 1 1 d . U . . .
H65 H 0.113696 0.145068 0.301286 0.057 Uiso 1 1 calc R . . . .
C68 C 0.3527(4) -0.0009(3) 0.5408(4) 0.056(2) Uani 1 1 d . U . . .
H68A H 0.390496 0.003440 0.556856 0.067 Uiso 1 1 calc R . . . .
H68B H 0.351674 -0.028969 0.527720 0.067 Uiso 1 1 calc R . . . .
C69 C 0.4281(4) -0.0863(3) 0.1350(3) 0.0441(18) Uani 1 1 d . U . . .
H69 H 0.385820 -0.088443 0.129163 0.053 Uiso 1 1 calc R . . . .
C71 C 0.1966(5) 0.1185(4) -0.1203(4) 0.075(3) Uani 1 1 d . U . . .
H71 H 0.230422 0.131966 -0.130575 0.090 Uiso 1 1 calc R . . . .
C72 C 0.1490(4) 0.2113(3) -0.0505(3) 0.054(2) Uani 1 1 d . U . . .
H72 H 0.142028 0.196753 -0.080129 0.065 Uiso 1 1 calc R . . . .
C73 C 0.3969(5) 0.2115(4) 0.2174(6) 0.0803(17) Uani 1 1 d . U . . .
H73A H 0.382775 0.214977 0.183217 0.096 Uiso 1 1 calc R . . . .
H73B H 0.411749 0.183454 0.220747 0.096 Uiso 1 1 calc R . . . .
C75 C 0.0405(6) 0.0637(4) 0.2488(7) 0.102(4) Uani 1 1 d . U . . .
H75A H 0.068001 0.072148 0.223273 0.122 Uiso 1 1 calc R . . . .
H75B H 0.059160 0.068541 0.281095 0.122 Uiso 1 1 calc R . . . .
C76 C 0.2443(4) -0.0001(3) 0.5555(3) 0.052(2) Uani 1 1 d . U . . .
H76A H 0.214399 0.005106 0.580226 0.062 Uiso 1 1 calc R . . . .
H76B H 0.239777 -0.028349 0.543582 0.062 Uiso 1 1 calc R . . . .
C77 C 0.3738(4) 0.1368(3) -0.0957(3) 0.054(2) Uani 1 1 d . U . . .
H77 H 0.398249 0.114651 -0.103221 0.065 Uiso 1 1 calc R . . . .
C78 C 0.0770(5) 0.2056(4) 0.1669(5) 0.074(3) Uani 1 1 d . U . . .
H78A H 0.055570 0.192034 0.193527 0.088 Uiso 1 1 calc R . . . .
H78B H 0.083549 0.234212 0.176594 0.088 Uiso 1 1 calc R . . . .
C79 C 0.3509(5) 0.2169(3) 0.2500(5) 0.0776(17) Uani 1 1 d . U . . .
H79 H 0.367548 0.212429 0.283600 0.093 Uiso 1 1 calc R . . . .
C80 C 0.5424(4) 0.0969(3) 0.0921(3) 0.049(2) Uani 1 1 d . U . . .
H80A H 0.514305 0.110402 0.070049 0.059 Uiso 1 1 calc R . . . .
H80B H 0.552354 0.070244 0.077470 0.059 Uiso 1 1 calc R . . . .
C81 C -0.0121(6) 0.0922(5) 0.2450(6) 0.101(4) Uani 1 1 d . U . . .
H81A H 0.000274 0.120081 0.236456 0.121 Uiso 1 1 calc R . . . .
H81B H -0.032110 0.093246 0.276936 0.121 Uiso 1 1 calc R . . . .
C83 C 0.1333(5) 0.0989(4) -0.0562(4) 0.071(3) Uani 1 1 d . U . . .
H83 H 0.123378 0.098517 -0.022428 0.085 Uiso 1 1 calc R . . . .
C84 C 0.5557(4) 0.1589(3) 0.1712(4) 0.058(2) Uani 1 1 d . U . . .
H84A H 0.544695 0.185857 0.184382 0.069 Uiso 1 1 calc R . . . .
H84B H 0.584133 0.146843 0.194198 0.069 Uiso 1 1 calc R . . . .
C86 C 0.4442(6) -0.1523(4) 0.0852(4) 0.077(3) Uani 1 1 d . U . . .
H86A H 0.462754 -0.179404 0.085302 0.093 Uiso 1 1 calc R . . . .
H86B H 0.402526 -0.156284 0.080008 0.093 Uiso 1 1 calc R . . . .
C87 C 0.1068(5) -0.0031(4) -0.0023(3) 0.063(3) Uani 1 1 d . U . . .
H87A H 0.140842 0.014441 -0.006510 0.076 Uiso 1 1 calc R . . . .
H87B H 0.072326 0.014382 -0.002988 0.076 Uiso 1 1 calc R . . . .
C88 C 0.6280(4) -0.0291(3) 0.2975(3) 0.057(2) Uani 1 1 d . U . . .
H88A H 0.605820 -0.028072 0.328328 0.069 Uiso 1 1 calc R . . . .
H88B H 0.653333 -0.005002 0.296602 0.069 Uiso 1 1 calc R . . . .
C89 C 0.0571(5) -0.0865(4) 0.0102(4) 0.075(3) Uani 1 1 d . U . . .
H89A H 0.022948 -0.103953 0.014327 0.090 Uiso 1 1 calc R . . . .
H89B H 0.091463 -0.104212 0.011083 0.090 Uiso 1 1 calc R . . . .
N90 N 0.3097(4) 0.1464(3) 0.5465(4) 0.0791(18) Uani 1 1 d . U . . .
H90 H 0.320760 0.138767 0.517197 0.095 Uiso 1 1 calc R . . . .
C91 C 0.3671(4) 0.0356(3) -0.0031(4) 0.055(2) Uani 1 1 d . U . . .
H91A H 0.399033 0.040674 0.020356 0.066 Uiso 1 1 calc R . . . .
H91B H 0.354725 0.062059 -0.016855 0.066 Uiso 1 1 calc R . . . .
C92 C 0.1109(4) -0.0253(3) 0.0475(3) 0.0466(19) Uani 1 1 d . U . . .
H92 H 0.147589 -0.041041 0.048742 0.056 Uiso 1 1 calc R . . . .
C93 C 0.5836(4) 0.1647(3) 0.1208(4) 0.063(3) Uani 1 1 d . U . . .
H93A H 0.557178 0.180103 0.098984 0.075 Uiso 1 1 calc R . . . .
H93B H 0.619197 0.180784 0.124735 0.075 Uiso 1 1 calc R . . . .
C94 C 0.4069(6) -0.1136(5) 0.4599(5) 0.089(4) Uani 1 1 d . U . . .
H94A H 0.391794 -0.141269 0.466016 0.107 Uiso 1 1 calc R . . . .
H94B H 0.382011 -0.093758 0.476792 0.107 Uiso 1 1 calc R . . . .
C95 C 0.5978(4) 0.1238(3) 0.0968(4) 0.059(2) Uani 1 1 d . U . . .
H95A H 0.626892 0.109355 0.117000 0.071 Uiso 1 1 calc R . . . .
H95B H 0.613992 0.128445 0.063796 0.071 Uiso 1 1 calc R . . . .
C96 C 0.2529(5) 0.1597(4) 0.5539(4) 0.0709(18) Uani 1 1 d . U . . .
C97 C 0.4476(7) -0.0828(4) 0.0434(4) 0.082(3) Uani 1 1 d . U . . .
H97A H 0.406642 -0.082012 0.033496 0.098 Uiso 1 1 calc R . . . .
H97B H 0.469515 -0.067284 0.018720 0.098 Uiso 1 1 calc R . . . .
C98 C 0.4547(6) -0.0620(3) 0.0942(4) 0.071(3) Uani 1 1 d . U . . .
H98A H 0.496027 -0.058319 0.101412 0.085 Uiso 1 1 calc R . . . .
H98B H 0.436703 -0.034802 0.092978 0.085 Uiso 1 1 calc R . . . .
C100 C 0.3884(5) 0.0079(4) -0.0453(4) 0.072(3) Uani 1 1 d . U . . .
H10C H 0.418457 0.022330 -0.063876 0.086 Uiso 1 1 calc R . . . .
H10D H 0.405605 -0.017030 -0.031112 0.086 Uiso 1 1 calc R . . . .
C102 C 0.3266(5) 0.2603(4) 0.2507(6) 0.0805(17) Uani 1 1 d . U . . .
H10E H 0.300569 0.263373 0.278964 0.097 Uiso 1 1 calc R . . . .
H10F H 0.304190 0.265245 0.220178 0.097 Uiso 1 1 calc R . . . .
C104 C 0.0274(5) 0.1772(4) 0.3580(6) 0.088(4) Uani 1 1 d . U . . .
H10G H -0.001499 0.174983 0.384227 0.105 Uiso 1 1 calc R . . . .
H10H H 0.009776 0.167339 0.326955 0.105 Uiso 1 1 calc R . . . .
C105 C 0.6655(6) -0.0689(4) 0.2969(5) 0.080(3) Uani 1 1 d . U . . .
H10I H 0.692843 -0.068485 0.324985 0.096 Uiso 1 1 calc R . . . .
H10J H 0.640416 -0.092966 0.300653 0.096 Uiso 1 1 calc R . . . .
C106 C 0.3491(5) 0.2410(3) 0.4044(4) 0.0672(17) Uani 1 1 d . U . . .
H10K H 0.332057 0.244895 0.371234 0.081 Uiso 1 1 calc R . . . .
H10L H 0.317293 0.239879 0.428229 0.081 Uiso 1 1 calc R . . . .
C108 C 0.4926(6) -0.0592(4) 0.4150(4) 0.080(3) Uani 1 1 d . U . . .
H10M H 0.504214 -0.030563 0.410211 0.096 Uiso 1 1 calc R . . . .
H10N H 0.521725 -0.076682 0.399285 0.096 Uiso 1 1 calc R . . . .
C109 C 0.6991(5) -0.0726(5) 0.2484(5) 0.085(4) Uani 1 1 d . U . . .
H10O H 0.721410 -0.098148 0.248408 0.102 Uiso 1 1 calc R . . . .
H10P H 0.726258 -0.049578 0.245635 0.102 Uiso 1 1 calc R . . . .
C112 C 0.3765(6) 0.2923(4) 0.2549(6) 0.0889(18) Uani 1 1 d . U . . .
H11A H 0.360830 0.319117 0.244993 0.107 Uiso 1 1 calc R . . . .
H11B H 0.387795 0.294405 0.289975 0.107 Uiso 1 1 calc R . . . .
C113 C -0.0637(5) 0.0177(4) 0.3894(5) 0.076(3) Uani 1 1 d . U . . .
H11C H -0.067093 0.035937 0.360515 0.091 Uiso 1 1 calc R . . . .
H11D H -0.092029 -0.004465 0.385312 0.091 Uiso 1 1 calc R . . . .
C114 C -0.0766(6) 0.0414(5) 0.4358(6) 0.093(4) Uani 1 1 d . U . . .
H11E H -0.115464 0.053421 0.433473 0.112 Uiso 1 1 calc R . . . .
H11F H -0.075327 0.023071 0.464651 0.112 Uiso 1 1 calc R . . . .
C115 C 0.6568(5) -0.0722(4) 0.2037(4) 0.075(3) Uani 1 1 d . U . . .
H11G H 0.678825 -0.072954 0.172792 0.090 Uiso 1 1 calc R . . . .
H11H H 0.632330 -0.096764 0.204763 0.090 Uiso 1 1 calc R . . . .
C117 C 0.1215(5) 0.2487(3) -0.0428(4) 0.064(3) Uani 1 1 d . U . . .
H117 H 0.095457 0.258780 -0.066822 0.077 Uiso 1 1 calc R . . . .
C119 C 0.1109(6) 0.0784(4) -0.1394(5) 0.081(3) Uani 1 1 d . U . . .
H119 H 0.086849 0.064618 -0.162256 0.097 Uiso 1 1 calc R . . . .
C120 C 0.0977(6) 0.0792(4) -0.0904(5) 0.085(4) Uani 1 1 d . U . . .
H120 H 0.063823 0.066100 -0.079458 0.102 Uiso 1 1 calc R . . . .
C122 C 0.0858(6) 0.1752(5) 0.5253(6) 0.092(2) Uani 1 1 d . U . . .
H122 H 0.087852 0.200911 0.509591 0.110 Uiso 1 1 calc R . . . .
C125 C 0.0317(5) 0.0204(4) 0.2438(5) 0.073(3) Uani 1 1 d . U . . .
H125 H 0.010327 0.012570 0.274046 0.088 Uiso 1 1 calc R . . . .
C127 C 0.0307(6) 0.1238(5) 0.5700(6) 0.094(2) Uani 1 1 d . U . . .
H127 H -0.004271 0.115003 0.583992 0.113 Uiso 1 1 calc R . . . .
C128 C 0.3399(5) -0.0036(4) -0.0798(4) 0.073(3) Uani 1 1 d . U . . .
H12A H 0.354661 -0.022223 -0.105358 0.088 Uiso 1 1 calc R . . . .
H12B H 0.325430 0.021151 -0.096501 0.088 Uiso 1 1 calc R . . . .
C129 C 0.3875(6) 0.2775(4) 0.4167(5) 0.0794(19) Uani 1 1 d . U . . .
H12C H 0.363634 0.302333 0.419294 0.095 Uiso 1 1 calc R . . . .
H12D H 0.415260 0.281713 0.389942 0.095 Uiso 1 1 calc R . . . .
C131 C 0.0908(6) 0.2271(4) 0.3136(5) 0.083(3) Uani 1 1 d . U . . .
H13A H 0.102096 0.255979 0.311120 0.100 Uiso 1 1 calc R . . . .
H13B H 0.075410 0.218342 0.281237 0.100 Uiso 1 1 calc R . . . .
C133 C 0.4915(6) -0.0688(5) 0.4718(5) 0.090(4) Uani 1 1 d . U . . .
H13C H 0.530326 -0.065101 0.486054 0.109 Uiso 1 1 calc R . . . .
H13D H 0.465316 -0.049545 0.488359 0.109 Uiso 1 1 calc R . . . .
C135 C -0.0647(6) 0.0316(5) 0.1995(6) 0.098(4) Uani 1 1 d . U . . .
H13E H -0.085393 0.025291 0.168492 0.118 Uiso 1 1 calc R . . . .
H13F H -0.089196 0.023008 0.227193 0.118 Uiso 1 1 calc R . . . .
C137 C 0.0311(5) 0.0586(4) 0.4449(5) 0.081(3) Uani 1 1 d . U . . .
H13G H 0.057977 0.081775 0.447085 0.097 Uiso 1 1 calc R . . . .
H13H H 0.036267 0.041531 0.474583 0.097 Uiso 1 1 calc R . . . .
C139 C 0.1614(6) 0.0986(5) -0.1555(5) 0.093(4) Uani 1 1 d . U . . .
H139 H 0.171309 0.098766 -0.189233 0.111 Uiso 1 1 calc R . . . .
C142 C 0.4724(6) -0.1099(5) 0.4803(5) 0.095(4) Uani 1 1 d . U . . .
H14C H 0.474043 -0.116274 0.515834 0.114 Uiso 1 1 calc R . . . .
H14D H 0.497399 -0.129336 0.462759 0.114 Uiso 1 1 calc R . . . .
C143 C -0.0694(6) -0.1513(5) 0.2755(6) 0.066(4) Uani 0.75 1 d . U P A 1
H143 H -0.063398 -0.178281 0.264159 0.080 Uiso 0.75 1 calc R . P A 1
C144 C 0.0453(4) 0.2224(3) 0.3519(4) 0.064(3) Uani 1 1 d . U . . .
H14E H 0.011362 0.238754 0.342324 0.076 Uiso 1 1 calc R . . . .
H14F H 0.059952 0.232952 0.383757 0.076 Uiso 1 1 calc R . . . .
N146 N 0.0273(6) -0.1474(5) 0.1577(5) 0.120(3) Uani 1 1 d . U . . .
H146 H 0.026739 -0.120726 0.157048 0.144 Uiso 1 1 calc R . . . .
Cu1A Cu 0.11562(13) -0.08973(10) 0.25050(9) 0.1091(12) Uani 0.75 1 d . . P A 1
C151 C 0.1033(6) -0.0347(5) -0.0459(4) 0.088(4) Uani 1 1 d . U . . .
H15C H 0.099196 -0.019706 -0.077334 0.106 Uiso 1 1 calc R . . . .
H15D H 0.139592 -0.050226 -0.047045 0.106 Uiso 1 1 calc R . . . .
C154 C 0.3804(5) -0.2197(3) 0.2269(7) 0.075(3) Uani 0.5 1 d D U P B 1
H15E H 0.382709 -0.230857 0.260658 0.089 Uiso 0.5 1 calc R . P B 1
H15F H 0.415628 -0.203795 0.220830 0.089 Uiso 0.5 1 calc R . P B 1
C157 C 0.1977(6) -0.1110(4) 0.1275(4) 0.078(3) Uani 1 1 d . U . . .
H157 H 0.162361 -0.103076 0.108706 0.093 Uiso 1 1 calc R . . . .
C158 C -0.0325(7) 0.0746(5) 0.4418(7) 0.108(5) Uani 1 1 d . U . . .
H15G H -0.040924 0.090138 0.472093 0.130 Uiso 1 1 calc R . . . .
H15H H -0.036038 0.093614 0.413653 0.130 Uiso 1 1 calc R . . . .
C160 C 0.4471(6) 0.2422(4) 0.2271(6) 0.0836(18) Uani 1 1 d . U . . .
H16A H 0.465670 0.235833 0.259085 0.100 Uiso 1 1 calc R . . . .
H16B H 0.476210 0.239161 0.201131 0.100 Uiso 1 1 calc R . . . .
C162 C 0.0747(6) 0.1011(5) 0.5709(6) 0.095(2) Uani 1 1 d . U . . .
H162 H 0.073065 0.075907 0.587795 0.114 Uiso 1 1 calc R . . . .
C164 C 0.3268(5) -0.1917(3) 0.2218(6) 0.073(3) Uani 0.5 1 d D U P B 1
H164 H 0.326704 -0.185760 0.185675 0.088 Uiso 0.5 1 calc R . P B 1
C165 C 0.1624(5) 0.2339(3) 0.4583(4) 0.0687(17) Uani 1 1 d . U . . .
H165 H 0.137423 0.215705 0.441471 0.082 Uiso 1 1 calc R . . . .
C168 C 0.0407(5) 0.2042(4) 0.1180(4) 0.068(3) Uani 1 1 d . U . . .
H16C H 0.002784 0.216684 0.123720 0.082 Uiso 1 1 calc R . . . .
H16D H 0.060339 0.220209 0.092411 0.082 Uiso 1 1 calc R . . . .
C170 C 0.2403(5) 0.2881(3) 0.4960(5) 0.0708(17) Uani 1 1 d . U . . .
H170 H 0.269477 0.305856 0.507553 0.085 Uiso 1 1 calc R . . . .
C173 C 0.2663(6) -0.2500(4) 0.1887(6) 0.072(3) Uani 0.5 1 d D U P B 1
H17A H 0.230344 -0.265393 0.193169 0.087 Uiso 0.5 1 calc R . P B 1
H17B H 0.265953 -0.238499 0.155003 0.087 Uiso 0.5 1 calc R . P B 1
C176 C 0.1947(8) -0.1764(5) 0.0797(7) 0.115(5) Uani 1 1 d . U . . .
H17C H 0.198342 -0.206064 0.084712 0.138 Uiso 1 1 calc R . . . .
H17D H 0.158387 -0.171302 0.061626 0.138 Uiso 1 1 calc R . . . .
C179 C 0.1919(8) -0.1545(5) 0.1323(7) 0.119(5) Uani 1 1 d . U . . .
H17E H 0.154877 -0.160891 0.147938 0.142 Uiso 1 1 calc R . . . .
H17F H 0.223011 -0.165045 0.153733 0.142 Uiso 1 1 calc R . . . .
C180 C 0.4262(6) 0.2855(4) 0.2278(6) 0.0887(18) Uani 1 1 d . U . . .
H18C H 0.457126 0.302951 0.241349 0.106 Uiso 1 1 calc R . . . .
H18D H 0.418957 0.294293 0.193435 0.106 Uiso 1 1 calc R . . . .
C183 C 0.2372(6) 0.1729(4) 0.6021(5) 0.082(2) Uani 1 1 d . U . . .
H183 H 0.199513 0.182718 0.607370 0.098 Uiso 1 1 calc R . . . .
C185 C 0.2695(5) -0.2142(3) 0.2274(6) 0.072(3) Uani 0.5 1 d D U P B 1
H18E H 0.237251 -0.195174 0.221874 0.087 Uiso 0.5 1 calc R . P B 1
H18F H 0.266523 -0.225346 0.261104 0.087 Uiso 0.5 1 calc R . P B 1
C186 C -0.0354(8) -0.0865(5) 0.2874(6) 0.073(4) Uani 0.75 1 d . U P A 1
H186 H -0.004888 -0.067484 0.286071 0.087 Uiso 0.75 1 calc R . P A 1
C188 C 0.0354(6) 0.1628(5) 0.5475(6) 0.098(2) Uani 1 1 d . U . . .
H188 H 0.003376 0.180602 0.547752 0.117 Uiso 1 1 calc R . . . .
C0AA C 0.2684(5) 0.0037(4) -0.0111(4) 0.070(3) Uani 1 1 d . U . . .
H0AA H 0.251022 0.028523 -0.025438 0.084 Uiso 1 1 calc R . . . .
H0AB H 0.238241 -0.010937 0.007193 0.084 Uiso 1 1 calc R . . . .
C1AA C 0.2911(7) -0.0240(5) -0.0533(5) 0.094(4) Uani 1 1 d . U . . .
H1AA H 0.304429 -0.050217 -0.039309 0.112 Uiso 1 1 calc R . . . .
H1AB H 0.259577 -0.029837 -0.076899 0.112 Uiso 1 1 calc R . . . .
C2AA C 0.0534(6) -0.0643(4) -0.0410(4) 0.084(4) Uani 1 1 d . U . . .
H2AA H 0.054738 -0.084607 -0.067838 0.101 Uiso 1 1 calc R . . . .
H2AB H 0.016696 -0.049380 -0.043736 0.101 Uiso 1 1 calc R . . . .
C3AA C 0.3493(6) 0.1455(4) 0.5876(5) 0.087(2) Uani 1 1 d . U . . .
H3AA H 0.387147 0.135628 0.583122 0.104 Uiso 1 1 calc R . . . .
C5AA C 0.4561(6) 0.2305(4) 0.4661(5) 0.0755(18) Uani 1 1 d . U . . .
H5AA H 0.475325 0.226610 0.498387 0.091 Uiso 1 1 calc R . . . .
H5AB H 0.485868 0.231962 0.440514 0.091 Uiso 1 1 calc R . . . .
C4AA C 0.3324(6) 0.1591(5) 0.6335(5) 0.090(2) Uani 1 1 d . U . . .
H4AA H 0.359319 0.159801 0.659899 0.108 Uiso 1 1 calc R . . . .
C6AA C 0.4207(6) 0.2705(4) 0.4665(5) 0.0812(19) Uani 1 1 d . U . . .
H6AA H 0.446755 0.293750 0.472581 0.097 Uiso 1 1 calc R . . . .
H6AB H 0.392870 0.269502 0.493716 0.097 Uiso 1 1 calc R . . . .
C8AA C 0.1256(6) 0.1123(5) 0.5474(6) 0.092(2) Uani 1 1 d . U . . .
H8AA H 0.155899 0.093078 0.546148 0.110 Uiso 1 1 calc R . . . .
C7AA C 0.1592(6) 0.2750(4) 0.4486(5) 0.0760(18) Uani 1 1 d . U . . .
H7AA H 0.129044 0.284452 0.427836 0.091 Uiso 1 1 calc R . . . .
C0BA C 0.2529(8) -0.1191(5) 0.0461(5) 0.106(5) Uani 1 1 d . U . . .
H0BA H 0.226216 -0.107447 0.021348 0.127 Uiso 1 1 calc R . . . .
H0BB H 0.292264 -0.115976 0.033365 0.127 Uiso 1 1 calc R . . . .
C9AA C 0.2405(9) -0.1628(6) 0.0513(8) 0.134(6) Uani 1 1 d . U . . .
H9AA H 0.234497 -0.173744 0.017706 0.160 Uiso 1 1 calc R . . . .
H9AB H 0.275578 -0.175806 0.064608 0.160 Uiso 1 1 calc R . . . .
C4BA C -0.0551(7) 0.0746(6) 0.2025(7) 0.121(5) Uani 1 1 d . U . . .
H4BA H -0.092825 0.087816 0.206804 0.145 Uiso 1 1 calc R . . . .
H4BB H -0.040219 0.083579 0.170350 0.145 Uiso 1 1 calc R . . . .
C5BA C -0.1221(8) -0.1401(6) 0.2892(6) 0.080(4) Uani 0.75 1 d . U P A 1
H5BA H -0.151336 -0.160172 0.290350 0.096 Uiso 0.75 1 calc R . P A 1
C6BA C -0.0890(10) -0.0718(7) 0.2996(8) 0.105(6) Uani 0.75 1 d . U P A 1
H6BA H -0.095065 -0.043842 0.306320 0.126 Uiso 0.75 1 calc R . P A 1
C7BA C 0.0752(3) -0.1808(2) 0.3023(3) 0.093(2) Uani 1 1 d D U . . .
H7BA H 0.061026 -0.162536 0.278045 0.112 Uiso 0.25 1 calc R . P A 2
C103 C 0.0377(3) -0.1967(3) 0.3383(3) 0.099(3) Uani 1 1 d DG U . A .
H103 H -0.001462 -0.188936 0.338223 0.118 Uiso 1 1 calc R . . . .
C141 C 0.0589(4) -0.2240(3) 0.3745(3) 0.100(3) Uani 1 1 d G U . A .
H141 H 0.033823 -0.234593 0.398650 0.121 Uiso 1 1 calc R . . . .
C2BA C 0.1175(4) -0.2355(3) 0.3747(3) 0.099(2) Uani 1 1 d G U . A .
H2BA H 0.131597 -0.253850 0.398899 0.119 Uiso 1 1 calc R . . . .
C107 C 0.1549(3) -0.2197(3) 0.3386(3) 0.099(2) Uani 1 1 d DG U . A .
H107 H 0.194086 -0.227450 0.338722 0.119 Uiso 1 1 calc R . . . .
C85 C 0.1338(3) -0.1924(2) 0.3024(3) 0.096(2) Uani 1 1 d DG U . A .
H85 H 0.158802 -0.181793 0.278295 0.115 Uiso 0.75 1 calc R . P C 1
C3BA C 0.2757(6) 0.1717(5) 0.6414(5) 0.090(2) Uani 1 1 d . U . . .
H3BA H 0.263727 0.179341 0.673393 0.108 Uiso 1 1 calc R . . . .
S0A S 0.32250(15) -0.14381(9) 0.27736(13) 0.0264(7) Uani 0.5 1 d D U P D 2
C1CA C 0.0337(8) -0.2129(6) 0.2001(7) 0.116(3) Uani 1 1 d . U . . .
H1CA H 0.041787 -0.228492 0.228799 0.139 Uiso 1 1 calc R . . . .
C2CA C 0.0170(8) -0.2321(6) 0.1567(7) 0.118(3) Uani 1 1 d . U . . .
H2CA H 0.008043 -0.260247 0.157637 0.142 Uiso 1 1 calc R . . . .
C0CA C 0.0387(8) -0.1697(6) 0.2012(7) 0.115(3) Uani 1 1 d . U . . .
C5CA C -0.0233(6) -0.1245(4) 0.2774(5) 0.058(3) Uani 0.75 1 d . U P A 1
C3CA C 0.0128(8) -0.2123(6) 0.1132(7) 0.118(3) Uani 1 1 d . U . . .
H3CA H 0.007503 -0.227107 0.083534 0.142 Uiso 1 1 calc R . . . .
C4CA C 0.0161(8) -0.1732(6) 0.1123(7) 0.120(3) Uani 1 1 d . U . . .
H4CA H 0.011319 -0.159839 0.081620 0.143 Uiso 1 1 calc R . . . .
C6CA C -0.1356(11) -0.1011(7) 0.3017(8) 0.106(6) Uani 0.75 1 d . U P A 1
H6CA H -0.173150 -0.093518 0.311088 0.128 Uiso 0.75 1 calc R . P A 1
C7CA C 0.3188(7) -0.2793(3) 0.1948(7) 0.075(3) Uani 0.5 1 d D U P B 1
H7CA H 0.317800 -0.292166 0.227725 0.090 Uiso 0.5 1 calc R . P B 1
H7CB H 0.316423 -0.301102 0.169776 0.090 Uiso 0.5 1 calc R . P B 1
C8BA C 0.3760(6) -0.2554(4) 0.1889(6) 0.075(3) Uani 0.5 1 d D U P B 1
H8BA H 0.378179 -0.244380 0.155145 0.090 Uiso 0.5 1 calc R . P B 1
H8BB H 0.408727 -0.274206 0.193902 0.090 Uiso 0.5 1 calc R . P B 1
Cl2 Cl 0.5620(4) -0.1709(3) 0.2403(3) 0.102(2) Uani 0.5 1 d D U P . .
Cl3 Cl 0.5127(3) -0.1768(3) 0.3333(3) 0.114(3) Uani 0.5 1 d . U P . .
C9BA C 0.5238(14) -0.1530(10) 0.2767(10) 0.098(3) Uani 0.5 1 d . U P . .
H9BA H 0.485778 -0.149709 0.260757 0.117 Uiso 0.5 1 calc R . P . .
H9BB H 0.538290 -0.125267 0.283857 0.117 Uiso 0.5 1 calc R . P . .
C9CA C 0.3648(11) -0.1803(5) 0.3152(7) 0.244(12) Uani 0.5 1 d D U P D 2
H9CA H 0.404008 -0.168963 0.321277 0.293 Uiso 0.5 1 calc R . P D 2
C3DA C 0.3681(19) -0.2197(10) 0.3976(9) 0.242(12) Uani 0.5 1 d D U P D 2
H3DA H 0.348193 -0.224367 0.429069 0.291 Uiso 0.5 1 calc R . P D 2
H3DB H 0.407041 -0.209383 0.405141 0.291 Uiso 0.5 1 calc R . P D 2
C8CA C 0.3341(16) -0.1873(9) 0.3661(6) 0.244(12) Uani 0.5 1 d D U P D 2
H8CA H 0.332280 -0.161318 0.384404 0.292 Uiso 0.5 1 calc R . P D 2
H8CB H 0.294431 -0.196919 0.360258 0.292 Uiso 0.5 1 calc R . P D 2
C0DA C 0.3726(17) -0.2611(8) 0.3685(14) 0.242(12) Uani 0.5 1 d D U P D 2
H0DA H 0.394511 -0.281040 0.388396 0.290 Uiso 0.5 1 calc R . P D 2
H0DB H 0.333712 -0.272199 0.362608 0.290 Uiso 0.5 1 calc R . P D 2
Cu0A Cu 0.1801(3) -0.12473(15) 0.24590(18) 0.0489(11) Uani 0.25 1 d . U P A 2
P1 P 0.1832(5) -0.1725(4) 0.2529(5) 0.110(2) Uani 0.25 1 d D U P A 2
C2DA C 0.3700(16) -0.2216(6) 0.2860(10) 0.244(12) Uani 0.5 1 d D U P D 2
H2DA H 0.390679 -0.216946 0.254929 0.292 Uiso 0.5 1 calc R . P D 2
H2DB H 0.331187 -0.231918 0.277678 0.292 Uiso 0.5 1 calc R . P D 2
C7DA C 0.2334(11) -0.2442(5) 0.2117(11) 0.098(2) Uani 0.25 1 d D U P A 2
H7DA H 0.264635 -0.227444 0.202381 0.118 Uiso 0.25 1 calc R . P A 2
C6DA C 0.1807(10) -0.2263(5) 0.2256(11) 0.096(2) Uani 0.25 1 d DG U P A 2
C178 C 0.1341(9) -0.2513(6) 0.2395(14) 0.098(2) Uani 0.25 1 d DG U P A 2
H178 H 0.098813 -0.239319 0.248834 0.118 Uiso 0.25 1 calc R . P A 2
C169 C 0.1401(9) -0.2942(6) 0.2394(14) 0.097(2) Uani 0.25 1 d G U P A 2
C9DA C 0.1928(9) -0.3121(5) 0.2254(14) 0.098(3) Uani 0.25 1 d G U P A 2
H9DA H 0.196858 -0.340823 0.225344 0.118 Uiso 0.25 1 calc R . P A 2
C8DA C 0.2395(11) -0.2871(5) 0.2116(14) 0.098(3) Uani 0.25 1 d G U P A 2
H8DA H 0.274725 -0.299072 0.202205 0.118 Uiso 0.25 1 calc R . P A 2
C0EA C 0.4032(17) -0.2543(8) 0.3180(14) 0.243(12) Uani 0.5 1 d D U P D 2
H0EA H 0.404751 -0.280380 0.299870 0.292 Uiso 0.5 1 calc R . P D 2
H0EB H 0.442977 -0.245022 0.324034 0.292 Uiso 0.5 1 calc R . P D 2
S1 S 0.3352(3) -0.14394(12) 0.2459(2) 0.0650(14) Uani 0.5 1 d D . P B 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
Cu1 Cu2 2.5806(13) . ?
Cu1 Cu3 2.6313(13) . ?
Cu1 Cu4 2.5747(13) . ?
Cu1 Cu5 2.5896(13) . ?
Cu1 Cu6 2.6537(13) . ?
Cu1 Cu7 2.6098(13) . ?
Cu1 Cu8 2.6116(13) . ?
Cu1 Cu9 2.5825(13) . ?
Cu1 Cu10 2.5929(12) . ?
Cu1 Cu11 2.5717(13) . ?
Cu1 Cu12 2.6957(13) . ?
Cu1 Cu13 2.5791(13) . ?
P2a Cu1A 2.202(3) . ?
C154a C164 1.528(8) . ?
C173a C185 1.547(9) . ?
C164a C185 1.508(8) . ?
C143a C5BA 1.31(2) . ?
C186a C6BA 1.36(3) . ?
P2a C7BA 1.853(5) . ?
P2a C0CA 1.821(18) . ?
C143a C5CA 1.364(19) . ?
C186a C5CA 1.28(2) . ?
P2a C5CA 1.835(15) . ?
C6BAa C6CA 1.42(3) . ?
C5BAa C6CA 1.34(3) . ?
C173a C7CA 1.535(9) . ?
C154a C8BA 1.534(9) . ?
C7CAa C8BA 1.528(9) . ?
C169b Cl2 2.111(17) 4 ?
S0Ab C9CA 1.821(10) . ?
C3DAb C8CA 1.545(9) . ?
C9CAb C8CA 1.551(9) . ?
C3DAb C0DA 1.545(9) . ?
CU0Ab P1 1.552(14) . ?
C9CAb C2DA 1.547(9) . ?
C7DAb C6DA 1.3900 . ?
P1b C6DA 1.881(8) . ?
C6DAb C178 1.3900 . ?
C178b C169 1.3900 . ?
C169b C9DA 1.3900 . ?
C7DAb C8DA 1.3900 . ?
C9DAb C8DA 1.3900 . ?
C2DAb C0EA 1.550(9) . ?
C0DAb C0EA 1.537(9) . ?
C164a S1 1.677(7) . ?
Cu2 Cu4 2.5141(13) . ?
Cu2 Cu8 2.7665(13) . ?
Cu2 Cu10 2.7554(13) . ?
Cu2 Cu13 2.5290(13) . ?
Cu2 Cu14 2.6380(14) . ?
Cu2 Cu21 2.6145(13) . ?
Cu2 S33 2.2750(18) . ?
Cu3 Cu6 2.7109(13) . ?
Cu3 Cu8 2.4948(14) . ?
Cu3 Cu10 2.4623(13) . ?
Cu3 Cu12 2.6774(14) . ?
Cu3 Cu20 2.6469(14) . ?
Cu3 Cu34 2.5695(15) . ?
Cu3 S41 2.3118(19) . ?
Cu4 Cu7 2.7258(14) . ?
Cu4 Cu11 2.7869(14) . ?
Cu4 Cu13 2.5087(13) . ?
Cu4 Cu15 2.6091(14) . ?
Cu4 Cu22 2.6412(14) . ?
Cu4 S36 2.2621(18) . ?
Cu5 Cu7 2.5824(14) . ?
Cu5 Cu9 2.5749(13) . ?
Cu5 Cu12 2.4722(13) . ?
Cu5 Cu13 2.7406(14) . ?
Cu5 Cu17 2.6900(15) . ?
Cu5 Cu23 2.7585(15) . ?
Cu5 S28 2.2643(18) . ?
Cu6 Cu7 2.4779(13) . ?
Cu6 Cu11 2.4721(15) . ?
Cu6 Cu12 2.6774(15) . ?
Cu6 Cu19 2.6126(16) . ?
Cu6 Cu34 2.6039(15) . ?
Cu6 S46 2.325(2) . ?
Cu7 Cu11 2.5942(13) . ?
Cu7 Cu22 2.7236(14) . ?
Cu7 Cu23 2.7250(15) . ?
Cu7 S31 2.2647(18) . ?
Cu8 Cu10 2.5955(13) . ?
Cu8 Cu11 2.5954(13) . ?
Cu8 Cu14 2.6908(14) . ?
Cu8 Cu18 2.7275(15) . ?
Cu8 S29 2.270(2) . ?
Cu9 Cu10 2.5850(13) . ?
Cu9 Cu12 2.4592(13) . ?
Cu9 Cu13 2.7400(13) . ?
Cu9 Cu16 2.7150(14) . ?
Cu9 Cu24 2.6642(14) . ?
Cu9 S30 2.2648(19) . ?
Cu10 Cu16 2.7394(14) . ?
Cu10 Cu21 2.6522(13) . ?
Cu10 S25 2.2657(17) . ?
Cu11 Cu15 2.5991(15) . ?
Cu11 Cu18 2.7545(15) . ?
Cu11 S39 2.281(2) . ?
Cu12 Cu19 2.5922(15) . ?
Cu12 Cu20 2.5967(14) . ?
Cu12 S42 2.3192(19) . ?
Cu13 Cu17 2.6220(14) . ?
Cu13 Cu24 2.6200(14) . ?
Cu13 S32 2.2755(19) . ?
Cu14 Cu15 2.9617(15) . ?
Cu14 S29 2.3103(19) . ?
Cu14 S33 2.3217(18) . ?
Cu14 S35 2.2506(19) . ?
Cu15 S35 2.260(2) . ?
Cu15 S36 2.3236(19) . ?
Cu15 S39 2.305(2) . ?
Cu16 Cu20 2.7359(16) . ?
Cu16 S25 2.3943(19) . ?
Cu16 Cu27 3.0269(19) . ?
Cu16 S30 2.317(2) . ?
Cu16 S37 2.211(2) . ?
Cu17 S28 2.413(2) . ?
Cu17 S32 2.253(2) . ?
Cu17 S44 2.268(2) . ?
Cu18 S29 2.337(2) . ?
Cu18 Cu34 2.877(2) . ?
Cu18 S39 2.314(2) . ?
Cu18 S0A 2.303(3) . ?
Cu18 S1 2.123(5) . ?
Cu19 Cu23 2.8171(17) . ?
Cu19 S42 2.396(2) . ?
Cu19 S45 2.240(2) . ?
Cu19 S46 2.352(2) . ?
Cu20 S37 2.244(2) . ?
Cu20 S41 2.401(2) . ?
Cu20 S42 2.353(2) . ?
Cu21 S25 2.3995(18) . ?
Cu21 S33 2.2388(19) . ?
Cu21 S38 2.256(2) . ?
Cu22 S31 2.466(2) . ?
Cu22 S36 2.242(2) . ?
Cu22 S44 2.255(2) . ?
Cu23 S28 2.397(2) . ?
Cu23 S31 2.323(2) . ?
Cu23 S45 2.217(2) . ?
Cu24 S30 2.392(2) . ?
Cu24 S32 2.257(2) . ?
Cu24 S38 2.247(2) . ?
S25 Cu27 2.385(2) . ?
S25 C24 1.845(7) . ?
Cu26 S28 2.443(2) . ?
Cu26 S31 2.362(2) . ?
Cu26 P40 2.198(2) . ?
Cu26 S44 2.456(2) . ?
Cu27 S30 2.338(2) . ?
Cu27 S38 2.554(2) . ?
Cu27 P43 2.188(2) . ?
S28 C27 1.839(7) . ?
S29 C45 1.841(8) . ?
S30 C65 1.854(8) . ?
S31 C51 1.840(7) . ?
S32 C79 1.859(11) . ?
S33 C12 1.848(7) . ?
Cu34 S41 2.408(2) . ?
Cu34 S46 2.474(2) . ?
Cu34 S0A 2.197(4) . ?
Cu34 Cu0A 2.127(5) . ?
Cu34 S1 2.335(6) . ?
S35 C47 1.842(8) . ?
S36 C35 1.835(8) . ?
S37 C55 1.821(9) . ?
S38 C30 1.822(9) . ?
S39 C69 1.835(8) . ?
P40 C16 1.833(8) . ?
P40 C17 1.833(8) . ?
P40 C19 1.830(8) . ?
S41 C8 1.825(6) . ?
S41 Cu1A 2.383(3) . ?
S41 Cu0A 2.392(5) . ?
S42 C125 1.818(11) . ?
S42 Cu1A 2.575(4) . ?
P43 C11 1.822(10) . ?
P43 C13 1.823(12) . ?
P43 C96 1.800(11) . ?
S44 C23 1.836(7) . ?
S45 C92 1.836(9) . ?
S46 Cu1A 2.472(4) . ?
S46 C157 1.819(11) . ?
S46 Cu0A 2.139(5) . ?
C5 C12 1.519(10) . ?
C5 C14 1.532(10) . ?
C7 C23 1.519(9) . ?
C7 C36 1.537(10) . ?
C8 C29 1.679(7) . ?
C8 C40 1.707(8) . ?
C9 C19 1.395(11) . ?
C9 C56 1.373(12) . ?
C10 C23 1.531(10) . ?
C10 C37 1.520(11) . ?
C11 C61 1.383(13) . ?
C11 C165 1.297(14) . ?
C12 C26 1.524(10) . ?
C13 C122 1.372(18) . ?
C13 C8AA 1.333(18) . ?
C14 C32 1.539(13) . ?
C15 C47 1.509(11) . ?
C15 C115 1.517(13) . ?
C16 C71 1.383(13) . ?
C16 C83 1.337(13) . ?
C17 C25 1.384(11) . ?
C17 N28 1.339(10) . ?
C18 C36 1.513(12) . ?
C18 C37 1.517(12) . ?
C19 C72 1.369(11) . ?
C20 C26 1.523(11) . ?
C20 C32 1.536(14) . ?
C21 C69 1.556(13) . ?
C21 C86 1.550(14) . ?
C22 C27 1.518(11) . ?
C22 C39 1.513(12) . ?
C24 C33 1.514(10) . ?
C24 C49 1.527(10) . ?
C25 C31 1.403(12) . ?
C27 C48 1.522(12) . ?
N28 C77 1.338(12) . ?
C29 C63 1.493(11) . ?
C30 C50 1.531(14) . ?
C30 C106 1.519(15) . ?
C31 C53 1.366(14) . ?
C33 C68 1.505(11) . ?
C34 C65 1.507(13) . ?
C34 C131 1.548(14) . ?
C35 C41 1.518(11) . ?
C35 C80 1.531(10) . ?
C38 C56 1.365(13) . ?
C38 C117 1.376(14) . ?
C39 C168 1.493(15) . ?
C40 C60 1.503(11) . ?
C41 C84 1.513(12) . ?
C42 C55 1.523(13) . ?
C42 C113 1.522(15) . ?
C43 C65 1.496(14) . ?
C43 C104 1.516(15) . ?
C44 C60 1.533(13) . ?
C44 C63 1.543(12) . ?
C45 C64 1.441(14) . ?
C45 C108 1.452(14) . ?
C1BA C86 1.485(15) . ?
C1BA C97 1.497(15) . ?
C47 C88 1.517(11) . ?
C48 C78 1.538(12) . ?
C49 C76 1.523(11) . ?
C50 C5AA 1.524(14) . ?
C51 C91 1.516(12) . ?
C51 C0AA 1.494(13) . ?
C52 C170 1.336(16) . ?
C52 C7AA 1.337(15) . ?
C53 C77 1.400(14) . ?
C54 C125 1.499(14) . ?
C54 C135 1.510(16) . ?
C55 C137 1.519(15) . ?
C57 C157 1.557(17) . ?
C57 C0BA 1.524(15) . ?
C58 C68 1.543(14) . ?
C58 C76 1.504(13) . ?
C59 C89 1.528(14) . ?
C59 C92 1.509(12) . ?
C61 C170 1.381(15) . ?
C64 C94 1.569(16) . ?
C69 C98 1.475(14) . ?
C71 C139 1.386(15) . ?
C72 C117 1.373(13) . ?
C73 C79 1.381(16) . ?
C73 C160 1.535(16) . ?
C75 C81 1.516(19) . ?
C75 C125 1.416(17) . ?
C78 C168 1.537(15) . ?
C79 C102 1.505(16) . ?
C80 C95 1.538(13) . ?
C81 C4BA 1.60(2) . ?
C83 C120 1.373(16) . ?
C84 C93 1.505(13) . ?
C87 C92 1.511(12) . ?
C87 C151 1.544(16) . ?
C88 C105 1.544(13) . ?
C89 C2AA 1.541(17) . ?
N90 C96 1.383(15) . ?
N90 C3AA 1.414(15) . ?
C91 C100 1.517(13) . ?
C93 C95 1.502(15) . ?
C94 C142 1.594(19) . ?
C96 C183 1.403(17) . ?
C97 C98 1.516(14) . ?
C100 C128 1.481(17) . ?
C102 C112 1.542(16) . ?
C104 C144 1.524(16) . ?
C105 C109 1.514(17) . ?
C106 C129 1.503(14) . ?
C108 C133 1.545(17) . ?
C109 C115 1.527(16) . ?
C112 C180 1.370(17) . ?
C113 C114 1.487(18) . ?
C114 C158 1.48(2) . ?
C119 C120 1.344(17) . ?
C119 C139 1.398(18) . ?
C122 C188 1.361(18) . ?
C127 C162 1.241(19) . ?
C127 C188 1.40(2) . ?
C128 C1AA 1.482(17) . ?
C129 C6AA 1.537(17) . ?
C131 C144 1.471(16) . ?
C133 C142 1.415(19) . ?
C135 C4BA 1.40(2) . ?
C137 C158 1.546(18) . ?
N146 C0CA 1.38(2) . ?
N146 C4CA 1.49(2) . ?
C151 C2AA 1.495(17) . ?
C157 C179 1.413(19) . ?
C160 C180 1.475(17) . ?
C162 C8AA 1.375(17) . ?
C165 C7AA 1.353(15) . ?
C176 C179 1.57(2) . ?
C176 C9AA 1.37(2) . ?
C183 C3BA 1.361(17) . ?
C0AA C1AA 1.531(15) . ?
C3AA C4AA 1.36(2) . ?
C5AA C6AA 1.523(17) . ?
C4AA C3BA 1.38(2) . ?
C0BA C9AA 1.44(2) . ?
C7BA C103 1.3900 . ?
C7BA C85 1.3900 . ?
C103 C141 1.3900 . ?
C141 C2BA 1.3900 . ?
C2BA C107 1.3900 . ?
C107 C85 1.3900 . ?
C85 P1 1.859(7) . ?
C1CA C2CA 1.36(2) . ?
C1CA C0CA 1.40(2) . ?
C2CA C3CA 1.33(2) . ?
C3CA C4CA 1.26(2) . ?
Cl2 C9BA 1.44(3) . ?
Cl2 C169 2.111(13) 4_655 ?
Cl3 C9BA 1.71(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9CAb S0Ab Cu18 103.9(8) . . ?
Cu2 Cu1 Cu3 110.55(4) . . ?
Cu2 Cu1 Cu5 122.73(5) . . ?
Cu2 Cu1 Cu6 148.42(5) . . ?
Cu2 Cu1 Cu7 121.80(5) . . ?
Cu2 Cu1 Cu8 64.39(4) . . ?
Cu2 Cu1 Cu9 93.23(4) . . ?
Cu2 Cu1 Cu10 64.36(4) . . ?
Cu2 Cu1 Cu12 146.29(5) . . ?
Cu3 Cu1 Cu6 61.72(3) . . ?
Cu3 Cu1 Cu12 60.33(4) . . ?
Cu4 Cu1 Cu2 58.38(4) . . ?
Cu4 Cu1 Cu3 147.83(5) . . ?
Cu4 Cu1 Cu5 92.79(4) . . ?
Cu4 Cu1 Cu6 110.29(4) . . ?
Cu4 Cu1 Cu7 63.43(4) . . ?
Cu4 Cu1 Cu8 93.53(4) . . ?
Cu4 Cu1 Cu9 122.37(5) . . ?
Cu4 Cu1 Cu10 122.73(5) . . ?
Cu4 Cu1 Cu12 146.27(5) . . ?
Cu4 Cu1 Cu13 58.26(4) . . ?
Cu5 Cu1 Cu3 116.04(5) . . ?
Cu5 Cu1 Cu6 84.98(4) . . ?
Cu5 Cu1 Cu7 59.56(4) . . ?
Cu5 Cu1 Cu8 172.44(5) . . ?
Cu5 Cu1 Cu10 119.51(5) . . ?
Cu5 Cu1 Cu12 55.73(3) . . ?
Cu6 Cu1 Cu12 60.06(4) . . ?
Cu7 Cu1 Cu3 117.88(4) . . ?
Cu7 Cu1 Cu6 56.16(3) . . ?
Cu7 Cu1 Cu8 120.14(4) . . ?
Cu7 Cu1 Cu12 87.78(4) . . ?
Cu8 Cu1 Cu3 56.83(3) . . ?
Cu8 Cu1 Cu6 88.94(4) . . ?
Cu8 Cu1 Cu12 117.15(4) . . ?
Cu9 Cu1 Cu3 86.36(4) . . ?
Cu9 Cu1 Cu5 59.71(4) . . ?
Cu9 Cu1 Cu6 115.55(5) . . ?
Cu9 Cu1 Cu7 119.20(5) . . ?
Cu9 Cu1 Cu8 119.60(4) . . ?
Cu9 Cu1 Cu10 59.93(4) . . ?
Cu9 Cu1 Cu12 55.49(3) . . ?
Cu10 Cu1 Cu3 56.24(3) . . ?
Cu10 Cu1 Cu6 117.91(4) . . ?
Cu10 Cu1 Cu7 173.62(5) . . ?
Cu10 Cu1 Cu8 59.83(3) . . ?
Cu10 Cu1 Cu12 86.85(4) . . ?
Cu11 Cu1 Cu2 93.96(4) . . ?
Cu11 Cu1 Cu3 86.88(4) . . ?
Cu11 Cu1 Cu4 65.57(4) . . ?
Cu11 Cu1 Cu5 119.30(4) . . ?
Cu11 Cu1 Cu6 56.44(4) . . ?
Cu11 Cu1 Cu7 60.08(4) . . ?
Cu11 Cu1 Cu8 60.09(4) . . ?
Cu11 Cu1 Cu9 171.50(5) . . ?
Cu11 Cu1 Cu10 119.70(5) . . ?
Cu11 Cu1 Cu12 116.42(5) . . ?
Cu11 Cu1 Cu13 123.80(5) . . ?
Cu13 Cu1 Cu2 58.70(4) . . ?
Cu13 Cu1 Cu3 146.26(5) . . ?
Cu13 Cu1 Cu5 64.04(4) . . ?
Cu13 Cu1 Cu6 144.72(5) . . ?
Cu13 Cu1 Cu7 91.91(4) . . ?
Cu13 Cu1 Cu8 123.07(5) . . ?
Cu13 Cu1 Cu9 64.12(4) . . ?
Cu13 Cu1 Cu10 93.08(4) . . ?
Cu13 Cu1 Cu12 109.10(4) . . ?
Cu1 Cu2 Cu8 58.35(3) . . ?
Cu1 Cu2 Cu10 58.04(3) . . ?
Cu1 Cu2 Cu14 110.26(4) . . ?
Cu1 Cu2 Cu21 113.48(5) . . ?
Cu4 Cu2 Cu1 60.70(4) . . ?
Cu4 Cu2 Cu8 91.25(4) . . ?
Cu4 Cu2 Cu10 118.73(4) . . ?
Cu4 Cu2 Cu13 59.66(4) . . ?
Cu4 Cu2 Cu14 92.66(4) . . ?
Cu4 Cu2 Cu21 160.61(5) . . ?
Cu10 Cu2 Cu8 56.07(3) . . ?
Cu13 Cu2 Cu1 60.62(4) . . ?
Cu13 Cu2 Cu8 118.95(5) . . ?
Cu13 Cu2 Cu10 90.44(4) . . ?
Cu13 Cu2 Cu14 152.19(5) . . ?
Cu13 Cu2 Cu21 101.04(5) . . ?
Cu14 Cu2 Cu8 59.66(4) . . ?
Cu14 Cu2 Cu10 106.98(4) . . ?
C164a S1a Cu18 150.9(5) . . ?
C164a S1a Cu34 126.3(5) . . ?
P1b CU0Ab Cu34 114.1(6) . . ?
C9CAb S0Ab Cu34 162.1(7) . . ?
P2a CU1Aa S41 121.18(14) . . ?
P1b CU0Ab S41 123.0(6) . . ?
P2a CU1Aa S42 128.16(19) . . ?
P1b CU0Ab S46 136.6(5) . . ?
P2a CU1Aa S46 128.33(18) . . ?
C186a C5CAa P2 120.8(12) . . ?
C143a C5CAa P2 122.3(11) . . ?
C186a C5CAa C143 116.3(15) . . ?
C5CAa P2a Cu1A 117.1(5) . . ?
C185a C164a C154 113.7(7) . . ?
C7CAa C8BAa C154 111.1(6) . . ?
C8BAa C7CAa C173 110.3(7) . . ?
C164a C185a C173 109.1(6) . . ?
C7CAa C173a C185 110.9(7) . . ?
C5CAa C186a C6BA 125.5(18) . . ?
C5BAa C6CAa C6BA 116(2) . . ?
C5CAa P2a C7BA 106.8(5) . . ?
CU0Ab P1b C85 113.6(7) . . ?
C8CAb C9CAb S0A 109.6(9) . . ?
C2DAb C9CAb S0A 108.7(8) . . ?
C5BAa C143a C5CA 121.8(15) . . ?
C143a C5BAa C6CA 122.8(19) . . ?
C186a C6BAa C6CA 117(2) . . ?
C164a C154a C8BA 109.8(6) . . ?
C178b C169b Cl2 116.5(7) . 4 ?
C9DAb C169b Cl2 121.2(10) . 4 ?
C3DAb C8CAb C9CA 110.1(7) . . ?
C0EAb C0DAb C3DA 110.5(7) . . ?
C2DAb C9CAb C8CA 110.6(7) . . ?
C8CAb C3DAb C0DA 110.3(7) . . ?
C178b C6DAb P1 116.9(7) . . ?
C7DAb C6DAb P1 117.6(6) . . ?
C0DAb C0EAb C2DA 110.7(7) . . ?
C178b C6DAb C7DA 120.0 . . ?
C9DAb C8DAb C7DA 120.0 . . ?
CU0Ab P1b C6DA 150.1(12) . . ?
C8DAb C9DAb C169 120.0 . . ?
C6DAb C178b C169 120.0 . . ?
C178b C169b C9DA 120.0 . . ?
C6DAb C7DAb C8DA 120.0 . . ?
C9CAb C2DAb C0EA 110.4(7) . . ?
C185a C164a S1 120.0(7) . . ?
C154a C164a S1 114.9(7) . . ?
S0Ab Cu18 Cu8 115.82(10) . . ?
S1a Cu18 Cu8 132.06(19) . . ?
S1a Cu18 Cu11 117.23(15) . . ?
S0Ab Cu18 Cu11 126.00(11) . . ?
S0Ab Cu18 S29 124.69(11) . . ?
S1a Cu18 S29 145.20(18) . . ?
S0Ab Cu18 Cu34 48.66(9) . . ?
S1a Cu18 Cu34 53.13(16) . . ?
S1a Cu18 S39 118.3(2) . . ?
S0Ab Cu18 S39 141.05(11) . . ?
CU0Ab Cu34 Cu3 113.16(15) . . ?
S1a Cu34 Cu3 134.98(14) . . ?
S0Ab Cu34 Cu3 123.83(11) . . ?
CU0Ab Cu34 Cu6 106.41(15) . . ?
S0Ab Cu34 Cu6 141.19(11) . . ?
S1a Cu34 Cu6 122.38(18) . . ?
CU0Ab Cu34 Cu18 154.02(15) . . ?
S0Ab Cu34 Cu18 51.92(10) . . ?
S1a Cu34 Cu18 46.65(13) . . ?
CU0Ab Cu34 S41 63.31(15) . . ?
S1a Cu34 S41 137.87(18) . . ?
S0Ab Cu34 S41 116.06(11) . . ?
S0Ab Cu34 S46 136.46(11) . . ?
CU0Ab Cu34 S46 54.78(15) . . ?
S1a Cu34 S46 119.75(16) . . ?
CU0Ab Cu34 S0A 104.06(17) . . ?
CU1Aa S41 Cu20 88.01(12) . . ?
CU0Ab S41 Cu20 130.68(16) . . ?
CU1Aa S41 Cu34 88.71(11) . . ?
CU0Ab S41 Cu34 52.61(14) . . ?
CU0Ab S46 Cu6 116.62(15) . . ?
CU0Ab S46 Cu19 132.10(19) . . ?
CU0Ab S46 Cu34 54.33(15) . . ?
CU1Aa S46 Cu34 85.23(9) . . ?
Cu21 Cu2 Cu8 100.98(4) . . ?
Cu21 Cu2 Cu10 59.13(3) . . ?
Cu21 Cu2 Cu14 106.48(5) . . ?
S33 Cu2 Cu1 144.53(6) . . ?
S33 Cu2 Cu4 142.05(6) . . ?
S33 Cu2 Cu8 89.58(5) . . ?
S33 Cu2 Cu10 92.72(5) . . ?
S33 Cu2 Cu13 146.87(6) . . ?
S33 Cu2 Cu14 55.81(5) . . ?
S33 Cu2 Cu21 53.96(5) . . ?
Cu1 Cu3 Cu6 59.55(3) . . ?
Cu1 Cu3 Cu12 61.03(3) . . ?
Cu1 Cu3 Cu20 113.67(5) . . ?
Cu8 Cu3 Cu1 61.19(4) . . ?
Cu8 Cu3 Cu6 90.14(4) . . ?
Cu8 Cu3 Cu12 122.21(5) . . ?
Cu8 Cu3 Cu20 157.00(5) . . ?
Cu8 Cu3 Cu34 91.72(5) . . ?
Cu10 Cu3 Cu1 61.09(4) . . ?
Cu10 Cu3 Cu6 120.60(5) . . ?
Cu10 Cu3 Cu8 63.14(4) . . ?
Cu10 Cu3 Cu12 89.96(4) . . ?
Cu10 Cu3 Cu20 94.36(5) . . ?
Cu10 Cu3 Cu34 154.61(6) . . ?
Cu12 Cu3 Cu6 59.59(4) . . ?
Cu20 Cu3 Cu6 106.61(5) . . ?
Cu20 Cu3 Cu12 58.38(4) . . ?
Cu34 Cu3 Cu1 111.39(5) . . ?
Cu34 Cu3 Cu6 59.02(4) . . ?
Cu34 Cu3 Cu12 107.81(5) . . ?
Cu34 Cu3 Cu20 110.29(5) . . ?
S41 Cu3 Cu1 154.65(6) . . ?
S41 Cu3 Cu6 98.45(6) . . ?
S41 Cu3 Cu8 136.84(7) . . ?
S41 Cu3 Cu10 138.05(6) . . ?
S41 Cu3 Cu12 98.03(6) . . ?
S41 Cu3 Cu20 57.45(6) . . ?
S41 Cu3 Cu34 58.84(6) . . ?
Cu1 Cu4 Cu7 58.91(3) . . ?
Cu1 Cu4 Cu11 57.16(3) . . ?
Cu1 Cu4 Cu15 109.67(5) . . ?
Cu1 Cu4 Cu22 113.84(5) . . ?
Cu2 Cu4 Cu1 60.93(4) . . ?
Cu2 Cu4 Cu7 119.83(5) . . ?
Cu2 Cu4 Cu11 90.42(4) . . ?
Cu2 Cu4 Cu15 97.07(5) . . ?
Cu2 Cu4 Cu22 155.67(5) . . ?
Cu7 Cu4 Cu11 56.13(3) . . ?
Cu13 Cu4 Cu1 60.96(4) . . ?
Cu13 Cu4 Cu2 60.46(4) . . ?
Cu13 Cu4 Cu7 90.79(4) . . ?
Cu13 Cu4 Cu11 118.09(5) . . ?
Cu13 Cu4 Cu15 157.53(5) . . ?
Cu13 Cu4 Cu22 95.71(5) . . ?
Cu15 Cu4 Cu7 101.48(4) . . ?
Cu15 Cu4 Cu11 57.48(4) . . ?
Cu15 Cu4 Cu22 106.69(5) . . ?
Cu22 Cu4 Cu7 60.97(4) . . ?
Cu22 Cu4 Cu11 106.60(4) . . ?
S36 Cu4 Cu1 144.94(6) . . ?
S36 Cu4 Cu2 144.65(7) . . ?
S36 Cu4 Cu7 90.48(6) . . ?
S36 Cu4 Cu11 92.70(6) . . ?
S36 Cu4 Cu13 143.14(6) . . ?
S36 Cu4 Cu15 56.44(5) . . ?
S36 Cu4 Cu22 53.74(5) . . ?
Cu1 Cu5 Cu13 57.79(3) . . ?
Cu1 Cu5 Cu17 111.75(5) . . ?
Cu1 Cu5 Cu23 114.74(5) . . ?
Cu7 Cu5 Cu1 60.61(4) . . ?
Cu7 Cu5 Cu13 88.92(4) . . ?
Cu7 Cu5 Cu17 98.65(4) . . ?
Cu7 Cu5 Cu23 61.25(4) . . ?
Cu9 Cu5 Cu1 60.01(4) . . ?
Cu9 Cu5 Cu7 120.54(5) . . ?
Cu9 Cu5 Cu13 61.96(4) . . ?
Cu9 Cu5 Cu17 105.06(5) . . ?
Cu9 Cu5 Cu23 150.39(5) . . ?
Cu12 Cu5 Cu1 64.31(4) . . ?
Cu12 Cu5 Cu7 93.38(5) . . ?
Cu12 Cu5 Cu9 58.28(4) . . ?
Cu12 Cu5 Cu13 110.95(4) . . ?
Cu12 Cu5 Cu17 163.06(5) . . ?
Cu12 Cu5 Cu23 92.57(5) . . ?
Cu13 Cu5 Cu23 143.47(5) . . ?
Cu17 Cu5 Cu13 57.73(4) . . ?
Cu17 Cu5 Cu23 103.64(5) . . ?
Cu18 S1a Cu34 80.21(15) . . ?
S28 Cu5 Cu1 157.20(6) . . ?
S28 Cu5 Cu7 99.31(6) . . ?
S28 Cu5 Cu9 139.34(7) . . ?
S28 Cu5 Cu12 132.10(7) . . ?
S28 Cu5 Cu13 115.26(6) . . ?
S28 Cu5 Cu17 57.54(6) . . ?
S28 Cu5 Cu23 55.98(6) . . ?
Cu1 Cu6 Cu3 58.73(3) . . ?
Cu1 Cu6 Cu12 60.75(4) . . ?
Cu7 Cu6 Cu1 61.02(4) . . ?
Cu7 Cu6 Cu3 119.76(5) . . ?
Cu7 Cu6 Cu12 90.96(4) . . ?
Cu7 Cu6 Cu19 97.68(5) . . ?
Cu7 Cu6 Cu34 152.76(6) . . ?
Cu11 Cu6 Cu1 60.10(4) . . ?
Cu11 Cu6 Cu3 87.18(4) . . ?
Cu11 Cu6 Cu7 63.21(4) . . ?
Cu11 Cu6 Cu12 120.76(5) . . ?
Cu11 Cu6 Cu19 160.69(5) . . ?
Cu11 Cu6 Cu34 89.74(5) . . ?
Cu12 Cu6 Cu3 59.58(4) . . ?
Cu19 Cu6 Cu1 114.57(5) . . ?
Cu19 Cu6 Cu3 106.06(5) . . ?
Cu19 Cu6 Cu12 58.67(4) . . ?
Cu34 Cu6 Cu1 109.60(5) . . ?
Cu34 Cu6 Cu3 57.78(4) . . ?
Cu34 Cu6 Cu12 106.80(5) . . ?
Cu34 Cu6 Cu19 109.13(6) . . ?
S46 Cu6 Cu1 155.23(7) . . ?
S46 Cu6 Cu3 99.58(6) . . ?
S46 Cu6 Cu7 138.64(7) . . ?
S46 Cu6 Cu11 136.27(8) . . ?
S46 Cu6 Cu12 99.09(7) . . ?
S46 Cu6 Cu19 56.54(6) . . ?
S46 Cu6 Cu34 59.95(6) . . ?
Cu1 Cu7 Cu4 57.66(3) . . ?
Cu1 Cu7 Cu22 110.04(5) . . ?
Cu1 Cu7 Cu23 115.21(5) . . ?
Cu5 Cu7 Cu1 59.83(4) . . ?
Cu5 Cu7 Cu4 89.53(4) . . ?
Cu5 Cu7 Cu11 118.73(4) . . ?
Cu5 Cu7 Cu22 95.77(4) . . ?
Cu5 Cu7 Cu23 62.56(4) . . ?
Cu6 Cu7 Cu1 62.81(4) . . ?
Cu6 Cu7 Cu4 110.99(4) . . ?
Cu6 Cu7 Cu5 88.82(4) . . ?
Cu6 Cu7 Cu11 58.28(4) . . ?
Cu6 Cu7 Cu22 167.87(5) . . ?
Cu6 Cu7 Cu23 89.52(5) . . ?
Cu11 Cu7 Cu1 59.23(3) . . ?
Cu11 Cu7 Cu4 63.12(4) . . ?
Cu11 Cu7 Cu22 109.86(5) . . ?
Cu11 Cu7 Cu23 146.96(5) . . ?
Cu22 Cu7 Cu4 57.98(4) . . ?
Cu22 Cu7 Cu23 102.56(5) . . ?
Cu23 Cu7 Cu4 145.52(5) . . ?
S31 Cu7 Cu1 155.96(6) . . ?
S31 Cu7 Cu4 116.34(6) . . ?
S31 Cu7 Cu5 98.58(6) . . ?
S31 Cu7 Cu6 132.05(7) . . ?
S31 Cu7 Cu11 142.41(6) . . ?
S31 Cu7 Cu22 58.40(5) . . ?
S31 Cu7 Cu23 54.55(5) . . ?
Cu1 Cu8 Cu2 57.26(3) . . ?
Cu1 Cu8 Cu14 107.69(4) . . ?
Cu1 Cu8 Cu18 116.71(5) . . ?
Cu3 Cu8 Cu1 61.98(4) . . ?
Cu3 Cu8 Cu2 108.91(4) . . ?
Cu3 Cu8 Cu10 57.82(4) . . ?
Cu3 Cu8 Cu11 89.29(4) . . ?
Cu3 Cu8 Cu14 166.57(5) . . ?
Cu3 Cu8 Cu18 96.25(5) . . ?
Cu10 Cu8 Cu1 59.73(3) . . ?
Cu10 Cu8 Cu2 61.75(4) . . ?
Cu10 Cu8 Cu14 110.18(4) . . ?
Cu10 Cu8 Cu18 153.22(5) . . ?
Cu11 Cu8 Cu1 59.19(3) . . ?
Cu11 Cu8 Cu2 89.21(4) . . ?
Cu11 Cu8 Cu10 118.71(5) . . ?
Cu11 Cu8 Cu14 92.26(4) . . ?
Cu11 Cu8 Cu18 62.27(4) . . ?
Cu14 Cu8 Cu2 57.79(3) . . ?
Cu14 Cu8 Cu18 96.28(5) . . ?
Cu18 Cu8 Cu2 141.87(5) . . ?
S29 Cu8 Cu1 154.17(6) . . ?
S29 Cu8 Cu2 112.09(6) . . ?
S29 Cu8 Cu3 138.02(6) . . ?
S29 Cu8 Cu10 140.09(6) . . ?
S29 Cu8 Cu11 99.78(6) . . ?
S29 Cu8 Cu14 54.72(5) . . ?
S29 Cu8 Cu18 54.85(5) . . ?
Cu1 Cu9 Cu10 60.24(4) . . ?
Cu1 Cu9 Cu13 57.88(3) . . ?
Cu1 Cu9 Cu16 115.53(5) . . ?
Cu1 Cu9 Cu24 109.50(5) . . ?
Cu5 Cu9 Cu1 60.28(4) . . ?
Cu5 Cu9 Cu10 120.38(5) . . ?
Cu5 Cu9 Cu13 61.99(4) . . ?
Cu5 Cu9 Cu16 149.78(5) . . ?
Cu5 Cu9 Cu24 109.02(5) . . ?
Cu10 Cu9 Cu13 89.62(4) . . ?
Cu10 Cu9 Cu16 62.19(4) . . ?
Cu10 Cu9 Cu24 93.72(5) . . ?
Cu12 Cu9 Cu1 64.59(4) . . ?
Cu12 Cu9 Cu5 58.77(4) . . ?
Cu12 Cu9 Cu10 92.22(4) . . ?
Cu12 Cu9 Cu13 111.38(5) . . ?
Cu12 Cu9 Cu16 91.72(4) . . ?
Cu12 Cu9 Cu24 167.73(5) . . ?
Cu16 Cu9 Cu13 144.69(5) . . ?
Cu24 Cu9 Cu13 57.98(4) . . ?
Cu24 Cu9 Cu16 100.55(5) . . ?
S30 Cu9 Cu1 155.66(6) . . ?
S30 Cu9 Cu5 140.69(7) . . ?
S30 Cu9 Cu10 98.21(6) . . ?
S30 Cu9 Cu12 132.16(6) . . ?
S30 Cu9 Cu13 115.22(6) . . ?
S30 Cu9 Cu16 54.56(6) . . ?
S30 Cu9 Cu24 57.39(5) . . ?
Cu1 Cu10 Cu2 57.60(3) . . ?
Cu1 Cu10 Cu8 60.44(3) . . ?
Cu1 Cu10 Cu16 114.35(5) . . ?
Cu1 Cu10 Cu21 111.83(4) . . ?
Cu3 Cu10 Cu1 62.67(4) . . ?
Cu3 Cu10 Cu2 110.25(4) . . ?
Cu3 Cu10 Cu8 59.04(4) . . ?
Cu3 Cu10 Cu9 89.93(4) . . ?
Cu3 Cu10 Cu16 91.44(4) . . ?
Cu3 Cu10 Cu21 163.62(5) . . ?
Cu8 Cu10 Cu2 62.18(4) . . ?
Cu8 Cu10 Cu16 149.73(5) . . ?
Cu8 Cu10 Cu21 104.62(4) . . ?
Cu9 Cu10 Cu1 59.84(4) . . ?
Cu9 Cu10 Cu2 89.22(4) . . ?
Cu9 Cu10 Cu8 120.13(4) . . ?
Cu9 Cu10 Cu16 61.24(4) . . ?
Cu9 Cu10 Cu21 100.44(4) . . ?
Cu16 Cu10 Cu2 143.76(5) . . ?
Cu21 Cu10 Cu2 57.79(3) . . ?
Cu21 Cu10 Cu16 104.63(4) . . ?
S25 Cu10 Cu1 156.86(6) . . ?
S25 Cu10 Cu2 115.51(6) . . ?
S25 Cu10 Cu3 133.17(6) . . ?
S25 Cu10 Cu8 139.36(6) . . ?
S25 Cu10 Cu9 99.88(6) . . ?
S25 Cu10 Cu16 56.20(5) . . ?
S25 Cu10 Cu21 57.77(5) . . ?
Cu1 Cu11 Cu4 57.27(3) . . ?
Cu1 Cu11 Cu7 60.69(4) . . ?
Cu1 Cu11 Cu8 60.72(4) . . ?
Cu1 Cu11 Cu15 110.08(5) . . ?
Cu1 Cu11 Cu18 117.14(5) . . ?
Cu6 Cu11 Cu1 63.45(4) . . ?
Cu6 Cu11 Cu4 109.20(5) . . ?
Cu6 Cu11 Cu7 58.50(4) . . ?
Cu6 Cu11 Cu8 93.39(4) . . ?
Cu6 Cu11 Cu15 163.92(5) . . ?
Cu6 Cu11 Cu18 98.56(5) . . ?
Cu7 Cu11 Cu4 60.74(4) . . ?
Cu7 Cu11 Cu8 121.37(5) . . ?
Cu7 Cu11 Cu15 105.41(5) . . ?
Cu7 Cu11 Cu18 156.28(6) . . ?
Cu8 Cu11 Cu4 89.11(4) . . ?
Cu8 Cu11 Cu15 95.71(5) . . ?
Cu8 Cu11 Cu18 61.22(4) . . ?
Cu15 Cu11 Cu4 57.82(4) . . ?
Cu15 Cu11 Cu18 97.44(5) . . ?
Cu18 Cu11 Cu4 140.60(5) . . ?
S39 Cu11 Cu1 156.39(7) . . ?
S39 Cu11 Cu4 113.69(6) . . ?
S39 Cu11 Cu6 135.19(7) . . ?
S39 Cu11 Cu7 137.59(6) . . ?
S39 Cu11 Cu8 99.53(6) . . ?
S39 Cu11 Cu15 55.92(6) . . ?
S39 Cu11 Cu18 53.72(6) . . ?
Cu3 Cu12 Cu1 58.64(3) . . ?
Cu3 Cu12 Cu6 60.83(4) . . ?
Cu5 Cu12 Cu1 59.96(4) . . ?
Cu5 Cu12 Cu3 118.58(5) . . ?
Cu5 Cu12 Cu6 86.82(4) . . ?
Cu5 Cu12 Cu19 94.76(5) . . ?
Cu5 Cu12 Cu20 156.84(6) . . ?
Cu6 Cu12 Cu1 59.19(4) . . ?
Cu9 Cu12 Cu1 59.92(4) . . ?
Cu9 Cu12 Cu3 87.88(4) . . ?
Cu9 Cu12 Cu5 62.95(4) . . ?
Cu9 Cu12 Cu6 119.11(5) . . ?
Cu9 Cu12 Cu19 157.37(5) . . ?
Cu9 Cu12 Cu20 94.17(5) . . ?
Cu19 Cu12 Cu1 113.83(5) . . ?
Cu19 Cu12 Cu3 107.64(5) . . ?
Cu19 Cu12 Cu6 59.42(4) . . ?
Cu19 Cu12 Cu20 107.74(5) . . ?
Cu20 Cu12 Cu1 113.19(5) . . ?
Cu20 Cu12 Cu3 60.22(4) . . ?
Cu20 Cu12 Cu6 109.08(5) . . ?
S42 Cu12 Cu1 156.73(7) . . ?
S42 Cu12 Cu3 101.20(6) . . ?
S42 Cu12 Cu5 137.86(7) . . ?
S42 Cu12 Cu6 102.11(7) . . ?
S42 Cu12 Cu9 136.35(7) . . ?
S42 Cu12 Cu19 58.07(6) . . ?
S42 Cu12 Cu20 56.85(6) . . ?
Cu1 Cu13 Cu5 58.17(3) . . ?
Cu1 Cu13 Cu9 58.00(3) . . ?
Cu1 Cu13 Cu17 114.36(5) . . ?
Cu1 Cu13 Cu24 111.01(5) . . ?
Cu2 Cu13 Cu1 60.68(4) . . ?
Cu2 Cu13 Cu5 118.84(5) . . ?
Cu2 Cu13 Cu9 90.73(4) . . ?
Cu2 Cu13 Cu17 160.38(5) . . ?
Cu2 Cu13 Cu24 94.57(5) . . ?
Cu4 Cu13 Cu1 60.78(4) . . ?
Cu4 Cu13 Cu2 59.87(4) . . ?
Cu4 Cu13 Cu5 90.75(4) . . ?
Cu4 Cu13 Cu9 118.77(5) . . ?
Cu4 Cu13 Cu17 100.72(5) . . ?
Cu4 Cu13 Cu24 154.31(5) . . ?
Cu9 Cu13 Cu5 56.05(3) . . ?
Cu17 Cu13 Cu5 60.17(4) . . ?
Cu17 Cu13 Cu9 102.39(4) . . ?
Cu24 Cu13 Cu5 105.44(4) . . ?
Cu24 Cu13 Cu9 59.56(4) . . ?
Cu24 Cu13 Cu17 104.61(5) . . ?
S32 Cu13 Cu1 146.42(6) . . ?
S32 Cu13 Cu2 140.96(7) . . ?
S32 Cu13 Cu4 145.71(7) . . ?
S32 Cu13 Cu5 94.24(6) . . ?
S32 Cu13 Cu9 91.62(6) . . ?
S32 Cu13 Cu17 54.23(6) . . ?
S32 Cu13 Cu24 54.35(6) . . ?
Cu2 Cu14 Cu8 62.54(4) . . ?
Cu2 Cu14 Cu15 86.38(4) . . ?
Cu8 Cu14 Cu15 85.76(4) . . ?
S29 Cu14 Cu2 115.43(6) . . ?
S29 Cu14 Cu8 53.33(5) . . ?
S29 Cu14 Cu15 95.37(6) . . ?
S29 Cu14 S33 116.68(7) . . ?
S33 Cu14 Cu2 54.15(5) . . ?
S33 Cu14 Cu8 90.49(5) . . ?
S33 Cu14 Cu15 136.36(6) . . ?
S35 Cu14 Cu2 111.59(6) . . ?
S35 Cu14 Cu8 134.56(7) . . ?
S35 Cu14 Cu15 49.09(5) . . ?
S35 Cu14 S29 117.32(7) . . ?
S35 Cu14 S33 123.95(7) . . ?
Cu4 Cu15 Cu14 83.75(4) . . ?
Cu11 Cu15 Cu4 64.70(4) . . ?
Cu11 Cu15 Cu14 86.27(4) . . ?
S35 Cu15 Cu4 107.72(6) . . ?
S35 Cu15 Cu11 134.85(7) . . ?
S35 Cu15 Cu14 48.82(5) . . ?
S35 Cu15 S36 115.23(8) . . ?
S35 Cu15 S39 115.59(8) . . ?
S36 Cu15 Cu4 54.22(5) . . ?
S36 Cu15 Cu11 96.29(6) . . ?
S36 Cu15 Cu14 130.34(6) . . ?
S39 Cu15 Cu4 119.67(7) . . ?
S39 Cu15 Cu11 55.04(6) . . ?
S39 Cu15 Cu14 94.51(6) . . ?
S39 Cu15 S36 127.17(8) . . ?
Cu9 Cu16 Cu10 56.58(3) . . ?
Cu9 Cu16 Cu20 85.61(4) . . ?
Cu9 Cu16 Cu27 90.13(4) . . ?
Cu10 Cu16 Cu27 89.59(4) . . ?
Cu20 Cu16 Cu10 86.44(4) . . ?
Cu20 Cu16 Cu27 175.31(5) . . ?
S25 Cu16 Cu9 93.18(5) . . ?
S25 Cu16 Cu10 51.85(5) . . ?
S25 Cu16 Cu20 127.66(6) . . ?
S25 Cu16 Cu27 50.57(5) . . ?
S30 Cu16 Cu9 52.78(5) . . ?
S30 Cu16 Cu10 92.75(6) . . ?
S30 Cu16 Cu20 127.93(7) . . ?
S30 Cu16 S25 88.81(7) . . ?
S30 Cu16 Cu27 49.73(5) . . ?
S37 Cu16 Cu9 135.76(7) . . ?
S37 Cu16 Cu10 124.16(8) . . ?
S37 Cu16 Cu20 52.65(6) . . ?
S37 Cu16 S25 122.33(8) . . ?
S37 Cu16 Cu27 131.98(7) . . ?
S37 Cu16 S30 141.09(8) . . ?
Cu13 Cu17 Cu5 62.10(4) . . ?
S28 Cu17 Cu5 52.34(5) . . ?
S28 Cu17 Cu13 114.43(6) . . ?
S32 Cu17 Cu5 96.14(6) . . ?
S32 Cu17 Cu13 55.02(6) . . ?
S32 Cu17 S28 129.47(8) . . ?
S32 Cu17 S44 137.95(9) . . ?
S44 Cu17 Cu5 117.70(7) . . ?
S44 Cu17 Cu13 118.47(7) . . ?
S44 Cu17 S28 92.15(7) . . ?
Cu8 Cu18 Cu11 56.51(4) . . ?
Cu8 Cu18 Cu34 80.82(5) . . ?
Cu11 Cu18 Cu34 78.98(5) . . ?
S29 Cu18 Cu8 52.57(5) . . ?
S29 Cu18 Cu11 93.75(6) . . ?
S29 Cu18 Cu34 125.58(7) . . ?
Cu34 S0Ab Cu18 79.42(11) . . ?
S39 Cu18 Cu8 95.02(6) . . ?
S39 Cu18 Cu11 52.62(5) . . ?
S39 Cu18 S29 92.51(8) . . ?
S39 Cu18 Cu34 121.08(7) . . ?
Cu6 Cu19 Cu23 84.90(5) . . ?
Cu12 Cu19 Cu6 61.92(4) . . ?
Cu12 Cu19 Cu23 88.74(5) . . ?
Cu34 CU0Ab S41 64.08(14) . . ?
Cu34 CU0Ab S46 70.89(17) . . ?
S41 CU1Aa S42 88.17(10) . . ?
S41 CU1Aa S46 90.12(11) . . ?
S42 Cu19 Cu6 101.93(6) . . ?
S42 Cu19 Cu12 55.25(5) . . ?
S42 Cu19 Cu23 130.79(7) . . ?
S45 Cu19 Cu6 131.97(8) . . ?
S45 Cu19 Cu12 123.50(8) . . ?
S45 Cu19 Cu23 50.44(6) . . ?
S45 Cu19 S42 119.68(9) . . ?
S45 Cu19 S46 133.38(9) . . ?
S46 Cu19 Cu6 55.54(6) . . ?
S46 Cu19 Cu12 100.81(6) . . ?
S46 Cu19 Cu23 125.44(8) . . ?
S46 Cu19 S42 96.10(8) . . ?
Cu3 Cu20 Cu16 87.69(4) . . ?
Cu12 Cu20 Cu3 61.40(4) . . ?
Cu12 Cu20 Cu16 88.35(4) . . ?
S37 Cu20 Cu3 123.27(7) . . ?
S37 Cu20 Cu12 136.42(7) . . ?
S37 Cu20 Cu16 51.57(6) . . ?
S37 Cu20 S41 119.77(8) . . ?
S37 Cu20 S42 134.37(9) . . ?
S41 Cu20 Cu3 54.25(5) . . ?
S41 Cu20 Cu12 97.99(6) . . ?
S41 Cu20 Cu16 129.62(7) . . ?
S42 Cu20 Cu3 101.19(6) . . ?
S42 Cu20 Cu12 55.62(5) . . ?
S42 Cu20 Cu16 129.26(7) . . ?
S42 Cu20 S41 93.12(8) . . ?
Cu2 Cu21 Cu10 63.09(4) . . ?
S25 Cu21 Cu2 116.05(6) . . ?
S25 Cu21 Cu10 53.01(5) . . ?
S33 Cu21 Cu2 55.25(5) . . ?
S33 Cu21 Cu10 96.37(6) . . ?
S33 Cu21 S25 130.23(7) . . ?
S33 Cu21 S38 136.98(8) . . ?
S38 Cu21 Cu2 116.39(7) . . ?
S38 Cu21 Cu10 117.72(7) . . ?
S38 Cu21 S25 92.39(7) . . ?
Cu4 Cu22 Cu7 61.05(4) . . ?
S31 Cu22 Cu4 112.47(6) . . ?
S31 Cu22 Cu7 51.45(5) . . ?
S36 Cu22 Cu4 54.45(5) . . ?
S36 Cu22 Cu7 90.97(6) . . ?
S36 Cu22 S31 120.88(7) . . ?
S36 Cu22 S44 144.97(8) . . ?
S44 Cu22 Cu4 122.30(7) . . ?
S44 Cu22 Cu7 118.83(6) . . ?
S44 Cu22 S31 93.30(7) . . ?
Cu5 Cu23 Cu19 83.90(4) . . ?
Cu7 Cu23 Cu5 56.19(4) . . ?
Cu7 Cu23 Cu19 87.51(5) . . ?
S28 Cu23 Cu5 51.52(5) . . ?
S28 Cu23 Cu7 92.26(6) . . ?
S28 Cu23 Cu19 123.49(6) . . ?
S31 Cu23 Cu5 92.41(6) . . ?
S31 Cu23 Cu7 52.58(5) . . ?
S31 Cu23 Cu19 131.63(7) . . ?
S31 Cu23 S28 88.24(7) . . ?
S45 Cu23 Cu5 120.91(7) . . ?
S45 Cu23 Cu7 136.49(8) . . ?
S45 Cu23 Cu19 51.16(6) . . ?
S45 Cu23 S28 120.01(9) . . ?
S45 Cu23 S31 144.95(9) . . ?
Cu13 Cu24 Cu9 62.46(4) . . ?
S30 Cu24 Cu9 52.89(5) . . ?
S30 Cu24 Cu13 115.20(6) . . ?
S32 Cu24 Cu9 94.03(6) . . ?
S32 Cu24 Cu13 55.02(5) . . ?
S32 Cu24 S30 122.64(8) . . ?
S38 Cu24 Cu9 122.75(7) . . ?
S38 Cu24 Cu13 121.19(7) . . ?
S38 Cu24 S30 97.84(8) . . ?
S38 Cu24 S32 137.62(8) . . ?
Cu10 S25 Cu16 71.95(6) . . ?
Cu10 S25 Cu21 69.23(5) . . ?
Cu10 S25 Cu27 121.99(8) . . ?
Cu16 S25 Cu21 125.79(7) . . ?
Cu27 S25 Cu16 78.59(7) . . ?
Cu27 S25 Cu21 91.36(7) . . ?
C24 S25 Cu10 112.1(2) . . ?
C24 S25 Cu16 113.1(2) . . ?
C24 S25 Cu21 115.8(2) . . ?
C24 S25 Cu27 125.3(2) . . ?
S28 Cu26 S44 87.04(7) . . ?
S31 Cu26 S28 86.30(7) . . ?
S31 Cu26 S44 91.00(7) . . ?
P40 Cu26 S28 127.83(8) . . ?
P40 Cu26 S31 134.20(9) . . ?
P40 Cu26 S44 116.92(9) . . ?
S25 Cu27 Cu16 50.84(5) . . ?
S25 Cu27 S38 85.71(7) . . ?
S30 Cu27 Cu16 49.15(6) . . ?
S30 Cu27 S25 88.55(7) . . ?
S30 Cu27 S38 91.21(7) . . ?
S38 Cu27 Cu16 113.97(6) . . ?
P43 Cu27 Cu16 129.60(9) . . ?
P43 Cu27 S25 131.28(9) . . ?
P43 Cu27 S30 130.21(9) . . ?
P43 Cu27 S38 116.40(9) . . ?
Cu5 S28 Cu17 70.13(6) . . ?
Cu5 S28 Cu23 72.50(6) . . ?
Cu5 S28 Cu26 122.66(8) . . ?
Cu17 S28 Cu26 88.82(7) . . ?
Cu23 S28 Cu17 125.83(8) . . ?
Cu23 S28 Cu26 79.79(7) . . ?
C27 S28 Cu5 110.1(2) . . ?
C27 S28 Cu17 115.0(3) . . ?
C27 S28 Cu23 113.9(3) . . ?
C27 S28 Cu26 127.0(3) . . ?
Cu8 S29 Cu14 71.95(6) . . ?
Cu8 S29 Cu18 72.58(6) . . ?
Cu14 S29 Cu18 120.53(8) . . ?
C45 S29 Cu8 104.6(3) . . ?
C45 S29 Cu14 110.4(3) . . ?
C45 S29 Cu18 123.9(3) . . ?
Cu9 S30 Cu16 72.66(6) . . ?
Cu9 S30 Cu24 69.73(6) . . ?
Cu9 S30 Cu27 124.35(8) . . ?
Cu16 S30 Cu24 122.92(8) . . ?
Cu16 S30 Cu27 81.12(7) . . ?
Cu27 S30 Cu24 86.31(7) . . ?
C65 S30 Cu9 112.6(3) . . ?
C65 S30 Cu16 121.4(3) . . ?
C65 S30 Cu24 112.1(3) . . ?
C65 S30 Cu27 123.0(3) . . ?
Cu7 S31 Cu22 70.15(6) . . ?
Cu7 S31 Cu23 72.87(6) . . ?
Cu7 S31 Cu26 124.96(8) . . ?
Cu23 S31 Cu22 125.13(8) . . ?
Cu23 S31 Cu26 83.03(7) . . ?
Cu26 S31 Cu22 86.38(7) . . ?
C51 S31 Cu7 113.9(2) . . ?
C51 S31 Cu22 110.2(3) . . ?
C51 S31 Cu23 121.4(3) . . ?
C51 S31 Cu26 120.9(2) . . ?
Cu17 S32 Cu13 70.75(6) . . ?
Cu17 S32 Cu24 133.75(9) . . ?
Cu24 S32 Cu13 70.63(6) . . ?
C79 S32 Cu13 108.3(4) . . ?
C79 S32 Cu17 112.0(4) . . ?
C79 S32 Cu24 103.6(5) . . ?
Cu2 S33 Cu14 70.03(6) . . ?
Cu21 S33 Cu2 70.79(6) . . ?
Cu21 S33 Cu14 134.64(8) . . ?
S46 CU0Ab S41 98.52(19) . . ?
S46 CU1Aa S42 88.75(9) . . ?
C12 S33 Cu2 110.0(2) . . ?
C12 S33 Cu14 107.7(2) . . ?
C12 S33 Cu21 106.4(2) . . ?
Cu3 Cu34 Cu6 63.20(4) . . ?
Cu3 Cu34 Cu18 91.03(5) . . ?
Cu6 Cu34 Cu18 92.57(5) . . ?
S41 Cu34 Cu3 55.23(5) . . ?
S41 Cu34 Cu6 98.97(7) . . ?
S41 Cu34 Cu18 132.02(7) . . ?
S41 Cu34 S46 89.49(9) . . ?
S46 Cu34 Cu3 99.62(7) . . ?
S46 Cu34 Cu6 54.42(5) . . ?
S46 Cu34 Cu18 133.01(8) . . ?
Cu14 S35 Cu15 82.09(7) . . ?
C47 S35 Cu14 105.1(3) . . ?
C47 S35 Cu15 101.3(3) . . ?
Cu4 S36 Cu15 69.34(6) . . ?
Cu22 S36 Cu4 71.80(6) . . ?
Cu22 S36 Cu15 134.60(8) . . ?
C35 S36 Cu4 109.2(2) . . ?
C35 S36 Cu15 102.6(3) . . ?
C35 S36 Cu22 111.7(3) . . ?
Cu16 S37 Cu20 75.78(7) . . ?
C55 S37 Cu16 110.8(3) . . ?
C55 S37 Cu20 108.8(3) . . ?
Cu21 S38 Cu27 90.53(7) . . ?
Cu24 S38 Cu21 91.99(8) . . ?
Cu24 S38 Cu27 84.48(7) . . ?
C30 S38 Cu21 120.0(4) . . ?
C30 S38 Cu24 118.8(3) . . ?
C30 S38 Cu27 138.4(3) . . ?
Cu11 S39 Cu15 69.04(6) . . ?
Cu11 S39 Cu18 73.66(7) . . ?
Cu15 S39 Cu18 121.22(8) . . ?
C69 S39 Cu11 102.8(3) . . ?
C69 S39 Cu15 116.6(3) . . ?
C69 S39 Cu18 114.8(3) . . ?
C16 P40 Cu26 122.7(3) . . ?
C17 P40 Cu26 110.3(2) . . ?
C17 P40 C16 101.9(3) . . ?
C19 P40 Cu26 113.2(2) . . ?
C19 P40 C16 103.3(4) . . ?
C19 P40 C17 103.3(3) . . ?
Cu3 S41 Cu20 68.30(6) . . ?
Cu3 S41 Cu34 65.93(6) . . ?
Cu3 S41 Cu1A 117.83(9) . . ?
Cu3 S41 Cu0A 113.22(15) . . ?
Cu20 S41 Cu34 125.78(8) . . ?
C8 S41 Cu3 116.2(2) . . ?
C8 S41 Cu20 113.7(3) . . ?
C8 S41 Cu34 111.6(3) . . ?
C8 S41 Cu1A 126.0(2) . . ?
C8 S41 Cu0A 108.8(3) . . ?
Cu12 S42 Cu19 66.69(6) . . ?
Cu12 S42 Cu20 67.53(6) . . ?
Cu12 S42 Cu1A 111.27(10) . . ?
Cu19 S42 Cu1A 83.30(9) . . ?
Cu20 S42 Cu19 123.92(9) . . ?
Cu20 S42 Cu1A 84.69(8) . . ?
C125 S42 Cu12 115.8(4) . . ?
C125 S42 Cu19 115.2(4) . . ?
C125 S42 Cu20 112.8(4) . . ?
C125 S42 Cu1A 132.9(4) . . ?
C11 P43 Cu27 111.8(3) . . ?
C11 P43 C13 104.8(5) . . ?
C13 P43 Cu27 118.7(5) . . ?
C96 P43 Cu27 114.1(4) . . ?
C96 P43 C11 102.5(5) . . ?
C96 P43 C13 103.2(6) . . ?
Cu17 S44 Cu26 91.94(7) . . ?
Cu22 S44 Cu17 92.27(7) . . ?
Cu22 S44 Cu26 89.00(7) . . ?
C23 S44 Cu17 120.9(2) . . ?
C23 S44 Cu22 118.9(2) . . ?
C23 S44 Cu26 133.2(2) . . ?
Cu23 S45 Cu19 78.40(7) . . ?
C92 S45 Cu19 109.8(3) . . ?
C92 S45 Cu23 112.0(3) . . ?
Cu6 S46 Cu19 67.92(6) . . ?
Cu6 S46 Cu34 65.64(6) . . ?
Cu6 S46 Cu1A 114.88(10) . . ?
Cu19 S46 Cu34 123.43(8) . . ?
Cu19 S46 Cu1A 86.48(12) . . ?
C157 S46 Cu6 117.9(4) . . ?
C157 S46 Cu19 109.6(4) . . ?
C157 S46 Cu34 119.7(5) . . ?
C157 S46 Cu1A 127.1(4) . . ?
C157 S46 Cu0A 108.3(4) . . ?
C12 C5 C14 110.5(6) . . ?
C23 C7 C36 110.8(6) . . ?
C29 C8 S41 109.3(4) . . ?
C29 C8 C40 105.0(6) . . ?
C40 C8 S41 107.8(5) . . ?
C56 C9 C19 119.8(8) . . ?
C37 C10 C23 110.9(6) . . ?
C61 C11 P43 122.4(8) . . ?
C165 C11 P43 119.0(8) . . ?
C165 C11 C61 117.3(10) . . ?
C5 C12 S33 114.0(5) . . ?
C5 C12 C26 111.8(6) . . ?
C26 C12 S33 108.8(5) . . ?
C122 C13 P43 123.2(10) . . ?
C8AA C13 P43 120.6(10) . . ?
C8AA C13 C122 116.3(12) . . ?
C5 C14 C32 110.8(7) . . ?
C47 C15 C115 112.8(8) . . ?
C71 C16 P40 121.8(7) . . ?
C83 C16 P40 119.8(7) . . ?
C83 C16 C71 118.3(9) . . ?
C25 C17 P40 124.1(6) . . ?
N28 C17 P40 112.5(6) . . ?
N28 C17 C25 123.4(7) . . ?
C36 C18 C37 111.1(7) . . ?
C9 C19 P40 117.8(6) . . ?
C72 C19 P40 123.4(6) . . ?
C72 C19 C9 118.8(8) . . ?
C26 C20 C32 110.8(7) . . ?
C86 C21 C69 109.4(9) . . ?
C39 C22 C27 111.6(7) . . ?
C7 C23 S44 111.2(5) . . ?
C7 C23 C10 110.3(6) . . ?
C10 C23 S44 110.2(5) . . ?
C33 C24 S25 110.9(5) . . ?
C33 C24 C49 111.5(6) . . ?
C49 C24 S25 109.0(5) . . ?
C17 C25 C31 117.9(8) . . ?
C20 C26 C12 110.8(6) . . ?
C22 C27 S28 110.3(5) . . ?
C22 C27 C48 112.2(7) . . ?
C48 C27 S28 109.1(6) . . ?
C77 N28 C17 118.2(8) . . ?
C63 C29 C8 107.3(6) . . ?
C50 C30 S38 110.2(7) . . ?
C106 C30 S38 109.4(7) . . ?
C106 C30 C50 111.3(8) . . ?
C53 C31 C25 119.2(9) . . ?
C20 C32 C14 110.2(7) . . ?
C68 C33 C24 111.1(7) . . ?
C65 C34 C131 110.2(9) . . ?
C41 C35 S36 114.7(5) . . ?
C41 C35 C80 110.9(7) . . ?
C80 C35 S36 109.1(6) . . ?
C18 C36 C7 111.7(6) . . ?
C18 C37 C10 112.2(7) . . ?
C56 C38 C117 118.9(9) . . ?
C168 C39 C22 111.8(8) . . ?
C60 C40 C8 105.1(6) . . ?
C84 C41 C35 111.6(7) . . ?
C113 C42 C55 111.3(9) . . ?
C65 C43 C104 110.9(10) . . ?
C60 C44 C63 110.3(7) . . ?
C64 C45 S29 113.7(7) . . ?
C64 C45 C108 115.9(9) . . ?
C108 C45 S29 110.3(7) . . ?
C86 C1BA C97 114.2(9) . . ?
C15 C47 S35 110.6(6) . . ?
C15 C47 C88 111.7(7) . . ?
C88 C47 S35 110.1(6) . . ?
C27 C48 C78 111.3(8) . . ?
C76 C49 C24 111.1(7) . . ?
C5AA C50 C30 111.7(9) . . ?
C91 C51 S31 109.0(6) . . ?
C0AA C51 S31 110.2(6) . . ?
C0AA C51 C91 111.5(7) . . ?
C170 C52 C7AA 116.4(11) . . ?
C31 C53 C77 119.1(8) . . ?
C125 C54 C135 113.4(10) . . ?
C42 C55 S37 111.0(7) . . ?
C137 C55 S37 110.2(7) . . ?
C137 C55 C42 110.0(8) . . ?
C38 C56 C9 121.2(9) . . ?
C0BA C57 C157 110.7(10) . . ?
C76 C58 C68 111.2(7) . . ?
C92 C59 C89 112.4(8) . . ?
C40 C60 C44 112.8(7) . . ?
C170 C61 C11 120.5(10) . . ?
C29 C63 C44 112.9(7) . . ?
C45 C64 C94 112.5(10) . . ?
C34 C65 S30 109.2(6) . . ?
C43 C65 S30 109.3(7) . . ?
C43 C65 C34 112.2(8) . . ?
C33 C68 C58 110.2(8) . . ?
C21 C69 S39 106.5(6) . . ?
C98 C69 S39 112.1(7) . . ?
C98 C69 C21 109.6(8) . . ?
C16 C71 C139 120.8(11) . . ?
C19 C72 C117 120.6(9) . . ?
C79 C73 C160 112.7(11) . . ?
C125 C75 C81 118.6(12) . . ?
C58 C76 C49 111.1(7) . . ?
N28 C77 C53 122.3(9) . . ?
C168 C78 C48 110.5(9) . . ?
C73 C79 S32 117.2(9) . . ?
C73 C79 C102 114.1(11) . . ?
C102 C79 S32 108.3(8) . . ?
C35 C80 C95 110.2(7) . . ?
C75 C81 C4BA 108.3(13) . . ?
C16 C83 C120 121.9(11) . . ?
C93 C84 C41 112.7(8) . . ?
C1BA C86 C21 110.3(9) . . ?
C92 C87 C151 110.6(10) . . ?
C47 C88 C105 110.6(8) . . ?
C59 C89 C2AA 111.0(10) . . ?
C96 N90 C3AA 119.5(12) . . ?
C51 C91 C100 111.1(8) . . ?
C59 C92 S45 110.5(6) . . ?
C59 C92 C87 110.4(7) . . ?
C87 C92 S45 110.1(7) . . ?
C95 C93 C84 111.5(8) . . ?
C64 C94 C142 107.6(10) . . ?
C93 C95 C80 110.4(7) . . ?
N90 C96 P43 118.9(9) . . ?
N90 C96 C183 118.2(11) . . ?
C183 C96 P43 122.6(10) . . ?
C1BA C97 C98 112.5(10) . . ?
C69 C98 C97 112.4(9) . . ?
C128 C100 C91 111.4(9) . . ?
C79 C102 C112 110.5(10) . . ?
C43 C104 C144 111.2(10) . . ?
C109 C105 C88 111.1(10) . . ?
C129 C106 C30 112.9(10) . . ?
C45 C108 C133 112.9(10) . . ?
C105 C109 C115 110.1(10) . . ?
C180 C112 C102 118.1(12) . . ?
C114 C113 C42 110.9(11) . . ?
C158 C114 C113 108.7(11) . . ?
C15 C115 C109 111.4(9) . . ?
C72 C117 C38 120.7(9) . . ?
C120 C119 C139 119.0(11) . . ?
C119 C120 C83 121.0(11) . . ?
C188 C122 C13 119.2(14) . . ?
C54 C125 S42 111.8(8) . . ?
C75 C125 S42 115.2(9) . . ?
C75 C125 C54 115.2(11) . . ?
C162 C127 C188 118.2(14) . . ?
C100 C128 C1AA 112.2(10) . . ?
C106 C129 C6AA 110.8(10) . . ?
C144 C131 C34 110.1(10) . . ?
C142 C133 C108 110.5(12) . . ?
C4BA C135 C54 111.6(13) . . ?
C55 C137 C158 108.9(11) . . ?
C71 C139 C119 119.0(12) . . ?
C133 C142 C94 107.8(11) . . ?
C131 C144 C104 111.3(10) . . ?
C0CA N146 C4CA 114.8(16) . . ?
C2AA C151 C87 112.9(10) . . ?
C57 C157 S46 111.4(7) . . ?
C179 C157 S46 115.5(11) . . ?
C179 C157 C57 118.0(13) . . ?
C114 C158 C137 113.8(13) . . ?
C180 C160 C73 111.7(11) . . ?
C127 C162 C8AA 121.8(15) . . ?
C11 C165 C7AA 120.8(10) . . ?
C39 C168 C78 111.4(9) . . ?
C52 C170 C61 120.5(11) . . ?
C9AA C176 C179 112.9(14) . . ?
C157 C179 C176 111.2(15) . . ?
C112 C180 C160 115.4(12) . . ?
C3BA C183 C96 121.8(14) . . ?
C122 C188 C127 121.3(15) . . ?
C51 C0AA C1AA 111.1(10) . . ?
C128 C1AA C0AA 110.7(10) . . ?
C151 C2AA C89 109.8(10) . . ?
C4AA C3AA N90 120.2(14) . . ?
C6AA C5AA C50 108.8(10) . . ?
C3AA C4AA C3BA 120.7(13) . . ?
C5AA C6AA C129 112.2(10) . . ?
C13 C8AA C162 123.0(14) . . ?
C52 C7AA C165 123.6(12) . . ?
C9AA C0BA C57 114.9(14) . . ?
C176 C9AA C0BA 121.1(16) . . ?
C135 C4BA C81 119.1(13) . . ?
C103 C7BA P2 121.0(4) . . ?
C103 C7BA C85 120.0 . . ?
C85 C7BA P2 118.6(4) . . ?
C141 C103 C7BA 120.0 . . ?
C2BA C141 C103 120.0 . . ?
C141 C2BA C107 120.0 . . ?
C85 C107 C2BA 120.0 . . ?
C7BA C85 P1 119.9(4) . . ?
C107 C85 C7BA 120.0 . . ?
C107 C85 P1 120.1(4) . . ?
C183 C3BA C4AA 119.5(14) . . ?
C2CA C1CA C0CA 119.4(19) . . ?
C3CA C2CA C1CA 123(2) . . ?
N146 C0CA P2 116.7(14) . . ?
N146 C0CA C1CA 119.0(17) . . ?
C1CA C0CA P2 123.9(14) . . ?
C4CA C3CA C2CA 120(2) . . ?
C7BA P2a Cu1A 112.5(3) . . ?
C3CA C4CA N146 123.5(19) . . ?
C9BA Cl2 C169 138(6) . 4_655 ?
C85 P1b C6DA 86.6(8) . . ?
C0CA P2a Cu1A 113.8(6) . . ?
C0CA P2a C7BA 100.9(7) . . ?
Cl2 C9BA Cl3 121(2) . . ?
C0CA P2a C5CA 104.0(7) . . ?

_platon_squeeze_details          ?
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 0.465 0.669 0.011 16 0 ' '
2 0.965 0.831 0.011 15 0 ' '
3 0.488 0.019 0.030 11 -1 ' '
4 0.770 0.108 0.236 539 71 ' '
5 0.270 0.392 0.236 540 71 ' '
6 0.989 0.481 0.030 11 -1 ' '
7 0.960 0.717 0.455 27 2 ' '
8 0.460 0.783 0.455 27 2 ' '
9 0.540 0.217 0.545 27 2 ' '
10 0.040 0.283 0.545 27 2 ' '
11 0.730 0.608 0.764 539 71 ' '
12 0.230 0.892 0.764 539 71 ' '
13 0.012 0.521 0.968 9 -1 ' '
14 0.512 0.979 0.968 9 -1 ' '
15 0.035 0.169 0.989 16 0 ' '
16 0.535 0.331 0.989 15 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2166571'
loop_
_audit_author_name
_audit_author_address
'shan jin'
;An Hui University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C222 H273 Cl15 Cu29 P4 S15, F6 P, C4 H10 O'
_chemical_formula_sum            'C226 H283 Cl15 Cu29 F6 O P5 S15'
_chemical_formula_weight         6139.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   36.1154(13)
_cell_length_b                   34.7927(17)
_cell_length_c                   50.324(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.424(3)
_cell_angle_gamma                90
_cell_volume                     61754(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29749
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.04
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             24896
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            193152
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.722
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30988
_reflns_number_total             52172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2675
_refine_ls_number_reflns         52172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3021
_refine_ls_wR_factor_ref         0.3280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C461-C441
 1.54 with sigma of 0.01
3.a Riding coordinates:
 C457(H45A,H45B,H45C)
3.b Ternary CH refined with riding coordinates:
 C16(H16), C26(H26), C31(H31), C36(H36), C63(H63), C68(H68), C83(H83),
 C84(H84), C87(H87), C89(H89), C91(H91), C115(H115), C119(H119), C133(H133),
 C139(H139), C145(H145), C160(H160), C165(H165), C166(H166), C167(H167),
 C178(H178), C204(H204), C220(H220), C237(H237), C255(H255), C259(H259),
 C262(H262), C275(H275), C284(H284), C289(H289), C295(H295), C308(H308),
 C316(H316), C318(H318), C332(H332), C341(H341), C345(H345), C360(H360),
 C365(H365), C367(H367), C370(H370), C378(H378), C383(H383), C411(H411),
 C435(H435)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C10(H10A,H10B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C24(H24A,H24B), C34(H34A,H34B), C35(H35A,H35B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C46(H46A,H46B), C50(H50A,H50B), C55(H55A,H55B), C57(H57A,
 H57B), C70(H70A,H70B), C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B),
 C79(H79A,H79B), C81(H81A,H81B), C88(H88A,H88B), C93(H93A,H93B), C96(H96A,H96B),
  C101(H10C,H10D), C105(H10E,H10F), C107(H10G,H10H), C108(H10I,H10J), C110(H11A,
 H11B), C111(H11C,H11D), C123(H12A,H12B), C125(H12C,H12D), C126(H12E,H12F),
 C127(H12G,H12H), C135(H13A,H13B), C136(H13C,H13D), C140(H14A,H14B), C143(H14C,
 H14D), C146(H14E,H14F), C158(H15C,H15D), C171(H17C,H17D), C174(H17E,H17F),
 C175(H17G,H17H), C176(H17I,H17J), C187(H18A,H18B), C191(H19C,H19D), C199(H19E,
 H19F), C200(H20A,H20B), C206(H20C,H20D), C215(H21A,H21B), C217(H21C,H21D),
 C219(H21E,H21F), C223(H22A,H22B), C224(H22C,H22D), C235(H23A,H23B), C236(H23C,
 H23D), C242(H24C,H24D), C252(H25A,H25B), C253(H25C,H25D), C254(H25E,H25F),
 C264(H26A,H26B), C272(H27A,H27B), C280(H28A,H28B), C286(H28C,H28D), C287(H28E,
 H28F), C291(H29A,H29B), C296(H29C,H29D), C306(H30A,H30B), C317(H31A,H31B),
 C321(H32A,H32B), C330(H33A,H33B), C333(H33C,H33D), C335(H33E,H33F), C336(H33G,
 H33H), C338(H33I,H33J), C350(H35C,H35D), C359(H35E,H35F), C364(H36A,H36B),
 C371(H37A,H37B), C377(H37C,H37D), C388(H38A,H38B), C389(H38C,H38D), C390(H39A,
 H39B), C393(H39C,H39D), C398(H39E,H39F), C399(H39G,H39H), C400(H40C,H40D),
 C406(H40E,H40F), C409(H40G,H40H), C414(H41C,H41D), C437(H43A,H43B), C441(H44A,
 H44B)
3.d Aromatic/amide H refined with riding coordinates:
 C37(H37), C43(H43), C61(H61), C102(H102), C106(H106), C113(H113), C124(H124),
 C155(H155), C168(H168), C169(H169), C185(H185), C190(H190), C195(H195),
 C211(H211), C231(H231), C246(H246), C250(H250), C258(H258), C261(H261),
 C271(H271), C282(H282), C285(H285), C334(H334), C337(H337), C340(H340),
 C342(H342), C343(H343), C349(H349), C358(H358), C361(H361), C374(H374),
 C375(H375), C376(H376), C379(H379), C401(H401), C412(H412), C415(H415),
 C418(H418), C423(H423), C425(H425), C426(H426), C432(H432), C436(H436),
 C439(H439), C443(H443), C444(H444), C445(H445), C455(H455)
3.e Idealised Me refined as rotating group:
 C461(H46C,H46D,H46E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.04937(4) 0.61384(4) 0.14987(3) 0.0522(3) Uani 1 1 d . . . . .
Cu1C Cu 0.06627(5) 0.68528(4) 0.16145(4) 0.0666(4) Uani 1 1 d . . . . .
Cu1D Cu 0.13839(4) 0.68346(4) 0.14902(4) 0.0674(5) Uani 1 1 d . . . . .
Cu1E Cu -0.05298(4) 0.63840(4) 0.21957(4) 0.0704(5) Uani 1 1 d . . . . .
Cu1G Cu -0.11500(5) 0.64842(5) 0.17509(4) 0.0779(5) Uani 1 1 d . . . . .
Cu1J Cu 0.13595(6) 0.66435(5) 0.20428(4) 0.0778(5) Uani 1 1 d . . . . .
Cu1L Cu 0.03264(7) 0.60131(4) 0.28177(4) 0.0834(6) Uani 1 1 d . . . . .
Cu1M Cu 0.09866(5) 0.56447(6) 0.31244(4) 0.0780(5) Uani 1 1 d . . . . .
Cu2 Cu 0.00968(4) 0.51624(3) 0.19648(3) 0.0498(3) Uani 1 1 d . . . . .
Cu02 Cu 0.01909(4) 0.54998(3) 0.14952(3) 0.0504(3) Uani 1 1 d . . . . .
Cu03 Cu 0.10861(4) 0.59319(3) 0.18807(3) 0.0510(3) Uani 1 1 d . . . . .
Cu7 Cu 0.08092(4) 0.52693(3) 0.18745(3) 0.0505(3) Uani 1 1 d . . . . .
Cu9 Cu -0.02074(4) 0.60544(4) 0.15646(3) 0.0522(3) Uani 1 1 d . . . . .
Cu10 Cu 0.06426(4) 0.46256(4) 0.21086(3) 0.0567(4) Uani 1 1 d . . . . .
Cu11 Cu 0.07501(4) 0.51642(4) 0.13456(3) 0.0594(4) Uani 1 1 d . . . . .
Cu12 Cu -0.03073(4) 0.57256(4) 0.20155(3) 0.0526(4) Uani 1 1 d . . . . .
Cu13 Cu 0.02743(4) 0.55037(3) 0.24069(3) 0.0502(3) Uani 1 1 d . . . . .
Cu14 Cu 0.09690(4) 0.55866(3) 0.23243(3) 0.0512(3) Uani 1 1 d . . . . .
Cu15 Cu 0.11260(5) 0.59490(4) 0.13262(4) 0.0653(4) Uani 1 1 d . . . . .
Cu16 Cu 0.10999(5) 0.61106(4) 0.27029(4) 0.0669(4) Uani 1 1 d . . . . .
Cu17 Cu -0.04529(4) 0.67365(4) 0.16905(4) 0.0656(4) Uani 1 1 d . . . . .
Cu19 Cu 0.02293(4) 0.65899(4) 0.19062(3) 0.0538(4) Uani 1 1 d . . . . .
Cu22 Cu 0.03205(4) 0.43478(4) 0.14500(3) 0.0542(4) Uani 1 1 d . . . . .
Cu23 Cu 0.01862(4) 0.62913(3) 0.23468(3) 0.0538(4) Uani 1 1 d . . . . .
Cu27 Cu -0.03676(4) 0.50200(4) 0.14889(3) 0.0553(4) Uani 1 1 d . . . . .
Cu29 Cu 0.08171(4) 0.64024(4) 0.22390(3) 0.0537(4) Uani 1 1 d . . . . .
Cu33 Cu -0.08950(4) 0.56758(4) 0.15355(3) 0.0581(4) Uani 1 1 d . . . . .
Cu35 Cu 0.08537(4) 0.49855(4) 0.26446(4) 0.0590(4) Uani 1 1 d . . . . .
S1 S 0.00034(7) 0.45447(6) 0.17996(5) 0.0497(5) Uani 1 1 d . . . . .
S2 S 0.08866(6) 0.46559(6) 0.17189(5) 0.0494(5) Uani 1 1 d . . . . .
Cl4 Cl 0.08278(15) 0.63098(13) 0.30329(12) 0.1254(15) Uani 1 1 d . . . . .
S5 S 0.08387(7) 0.65248(6) 0.12552(5) 0.0497(5) Uani 1 1 d . . . . .
S6 S 0.06758(7) 0.43925(6) 0.25264(6) 0.0531(6) Uani 1 1 d . . . . .
S8 S 0.04318(6) 0.53666(6) 0.28686(5) 0.0486(5) Uani 1 1 d . . . . .
S12 S 0.12842(6) 0.54665(6) 0.27713(5) 0.0486(5) Uani 1 1 d . . . . .
S14 S -0.08162(7) 0.62931(6) 0.14052(5) 0.0517(6) Uani 1 1 d . . . . .
S15 S 0.15560(6) 0.62653(6) 0.17301(5) 0.0499(5) Uani 1 1 d . . . . .
S16 S 0.12782(7) 0.53712(7) 0.12180(6) 0.0567(6) Uani 1 1 d . . . . .
S17 S 0.01174(7) 0.49475(6) 0.12246(5) 0.0524(6) Uani 1 1 d . . . . .
S20 S 0.00462(7) 0.70435(6) 0.15732(6) 0.0546(6) Uani 1 1 d . . . . .
S21 S 0.14103(7) 0.65448(6) 0.24894(6) 0.0546(6) Uani 1 1 d . . . . .
S26 S -0.09309(7) 0.59158(6) 0.19769(6) 0.0511(5) Uani 1 1 d . . . . .
S27 S -0.02162(7) 0.63254(6) 0.26392(6) 0.0566(6) Uani 1 1 d . . . . .
S29 S -0.09944(7) 0.50574(7) 0.14850(6) 0.0599(6) Uani 1 1 d . . . . .
Cl32 Cl 0.11370(13) 0.72003(11) 0.18454(11) 0.1109(13) Uani 1 1 d . . . . .
Cl34 Cl -0.07080(16) 0.69615(14) 0.20202(13) 0.1322(17) Uani 1 1 d . . . . .
P1 P 0.03261(7) 0.37857(6) 0.12434(6) 0.0527(6) Uani 1 1 d . . . . .
P3 P 0.17464(8) 0.72803(7) 0.13679(6) 0.0601(7) Uani 1 1 d . . . . .
P6 P -0.16931(8) 0.67980(7) 0.16893(7) 0.0666(8) Uani 1 1 d . . . . .
P8 P 0.12098(9) 0.56718(10) 0.35679(7) 0.0737(8) Uani 1 1 d . . . . .
Cl7 Cl -0.29160(13) 0.59646(11) 0.07782(9) 0.1019(12) Uani 1 1 d . . . . .
Cl17 Cl -0.23434(14) 0.70896(19) 0.27434(11) 0.141(2) Uani 1 1 d . . . . .
Cl21 Cl 0.03946(19) 0.69042(15) 0.41746(12) 0.143(2) Uani 1 1 d . . . . .
C1 C 0.1373(3) 0.5348(3) 0.0867(2) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.1804(2) 0.5361(2) 0.2846(2) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.1657(3) 0.4791(3) 0.1866(2) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.161613 0.485780 0.204450 0.063 Uiso 1 1 calc R . . . .
H5B H 0.161698 0.501942 0.175303 0.063 Uiso 1 1 calc R . . . .
C6 C -0.1007(3) 0.6436(3) 0.1036(2) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.0628(3) 0.6708(3) 0.0904(2) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.0964(3) 0.3655(2) 0.2499(2) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.070767 0.356529 0.249325 0.065 Uiso 1 1 calc R . . . .
H10B H 0.098674 0.370987 0.231399 0.065 Uiso 1 1 calc R . . . .
C11 C 0.0074(3) 0.7546(2) 0.1710(2) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.0697(3) 0.3455(3) 0.1413(2) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.1374(3) 0.4926(3) 0.0778(2) 0.062(3) Uani 1 1 d . . . . .
H15A H 0.155755 0.478076 0.090843 0.074 Uiso 1 1 calc R . . . .
H15B H 0.112535 0.481310 0.076736 0.074 Uiso 1 1 calc R . . . .
C16 C 0.2545(3) 0.5869(3) 0.1552(2) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.259060 0.579411 0.137364 0.073 Uiso 1 1 calc R . . . .
C17 C 0.1249(3) 0.7472(3) 0.3127(3) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.127095 0.770777 0.323235 0.076 Uiso 1 1 calc R . . . .
H17B H 0.109051 0.729395 0.320005 0.076 Uiso 1 1 calc R . . . .
C18 C -0.0310(3) 0.4212(2) 0.1946(2) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.2813(3) 0.5984(3) 0.2144(3) 0.064(3) Uani 1 1 d . . . . .
H19A H 0.307529 0.590229 0.217018 0.077 Uiso 1 1 calc R . . . .
H19B H 0.276584 0.606156 0.231854 0.077 Uiso 1 1 calc R . . . .
C21 C 0.1380(2) 0.4483(2) 0.1741(2) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.2025(3) 0.5739(3) 0.2912(2) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.194761 0.586781 0.306245 0.065 Uiso 1 1 calc R . . . .
H24B H 0.197386 0.590825 0.275562 0.065 Uiso 1 1 calc R . . . .
C26 C 0.2340(3) 0.5079(3) 0.2670(2) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.241100 0.495661 0.251336 0.066 Uiso 1 1 calc R . . . .
C31 C 0.2451(3) 0.5642(3) 0.2990(2) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.259461 0.588094 0.303417 0.066 Uiso 1 1 calc R . . . .
C34 C 0.0941(3) 0.6730(3) 0.0750(2) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.105246 0.647713 0.074271 0.076 Uiso 1 1 calc R . . . .
H34B H 0.113828 0.690194 0.084311 0.076 Uiso 1 1 calc R . . . .
C35 C 0.1884(3) 0.7580(3) 0.3030(2) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.213550 0.747223 0.304508 0.076 Uiso 1 1 calc R . . . .
H35B H 0.190802 0.781596 0.313525 0.076 Uiso 1 1 calc R . . . .
C36 C -0.0571(3) 0.4831(3) 0.0459(2) 0.052(2) Uani 1 1 d . . . . .
H36 H -0.079711 0.467125 0.039912 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2029(3) 0.7473(3) 0.1914(3) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.196256 0.722310 0.194998 0.073 Uiso 1 1 calc R . . . .
C40 C 0.1195(3) 0.3254(3) 0.2909(2) 0.064(3) Uani 1 1 d . . . . .
H40A H 0.136860 0.305248 0.298922 0.076 Uiso 1 1 calc R . . . .
H40B H 0.093822 0.316269 0.289771 0.076 Uiso 1 1 calc R . . . .
C41 C 0.2310(3) 0.6450(3) 0.1908(2) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.226002 0.652503 0.208278 0.063 Uiso 1 1 calc R . . . .
H41B H 0.225457 0.666749 0.178513 0.063 Uiso 1 1 calc R . . . .
C42 C 0.2425(3) 0.4810(3) 0.2920(3) 0.063(3) Uani 1 1 d . . . . .
H42A H 0.269368 0.475005 0.296501 0.076 Uiso 1 1 calc R . . . .
H42B H 0.228649 0.457109 0.287706 0.076 Uiso 1 1 calc R . . . .
C43 C 0.1034(3) 0.3180(2) 0.1841(2) 0.054(2) Uani 1 1 d . . . . .
H43 H 0.107118 0.316116 0.202879 0.065 Uiso 1 1 calc R . . . .
C46 C -0.1285(3) 0.4499(3) 0.1093(2) 0.057(3) Uani 1 1 d . . . . .
H46A H -0.104178 0.448482 0.104169 0.068 Uiso 1 1 calc R . . . .
H46B H -0.127913 0.432632 0.124531 0.068 Uiso 1 1 calc R . . . .
C48 C 0.2287(3) 0.8082(3) 0.2070(2) 0.057(3) Uani 1 1 d . . . . .
C50 C -0.0411(3) 0.4765(3) 0.0768(2) 0.056(3) Uani 1 1 d . . . . .
H50A H -0.060213 0.482826 0.086980 0.067 Uiso 1 1 calc R . . . .
H50B H -0.033999 0.449809 0.080112 0.067 Uiso 1 1 calc R . . . .
C51 C -0.1354(3) 0.4915(3) 0.1181(2) 0.052(2) Uani 1 1 d . . . . .
C52 C 0.0414(3) 0.3803(2) 0.0892(2) 0.052(2) Uani 1 1 d . . . . .
C55 C 0.2135(3) 0.5983(3) 0.1521(2) 0.056(2) Uani 1 1 d . . . . .
H55A H 0.197281 0.576740 0.145255 0.067 Uiso 1 1 calc R . . . .
H55B H 0.207593 0.619223 0.139092 0.067 Uiso 1 1 calc R . . . .
C57 C -0.0179(3) 0.5436(3) 0.0799(2) 0.059(3) Uani 1 1 d . . . . .
H57A H -0.036923 0.550789 0.090052 0.071 Uiso 1 1 calc R . . . .
H57B H 0.004200 0.559693 0.086185 0.071 Uiso 1 1 calc R . . . .
C61 C 0.2248(3) 0.8210(3) 0.1802(3) 0.065(3) Uani 1 1 d . . . . .
H61 H 0.232773 0.845561 0.176675 0.078 Uiso 1 1 calc R . . . .
C63 C 0.2739(3) 0.6326(3) 0.1942(3) 0.061(3) Uani 1 1 d . . . . .
H63 H 0.290467 0.654107 0.201440 0.074 Uiso 1 1 calc R . . . .
C68 C 0.1252(3) 0.3343(3) 0.2624(3) 0.070(3) Uani 1 1 d . . . . .
H68 H 0.120944 0.311071 0.251197 0.085 Uiso 1 1 calc R . . . .
C69 C -0.0072(3) 0.5018(3) 0.0855(2) 0.054(2) Uani 1 1 d . . . . .
C70 C -0.0829(4) 0.6816(3) 0.0970(3) 0.075(3) Uani 1 1 d . . . . .
H70A H -0.087683 0.701777 0.109119 0.090 Uiso 1 1 calc R . . . .
H70B H -0.055678 0.678705 0.099159 0.090 Uiso 1 1 calc R . . . .
C72 C 0.2137(3) 0.5778(3) 0.1995(2) 0.052(2) Uani 1 1 d . . . . .
H72A H 0.196775 0.556615 0.192884 0.063 Uiso 1 1 calc R . . . .
H72B H 0.209161 0.585898 0.216964 0.063 Uiso 1 1 calc R . . . .
C73 C -0.1895(3) 0.6854(3) 0.1985(3) 0.069(3) Uani 1 1 d . . . . .
C75 C 0.1882(3) 0.5101(3) 0.3098(2) 0.058(3) Uani 1 1 d . . . . .
H75A H 0.173451 0.486611 0.306053 0.070 Uiso 1 1 calc R . . . .
H75B H 0.180958 0.523073 0.324924 0.070 Uiso 1 1 calc R . . . .
C76 C -0.0679(3) 0.5256(3) 0.0410(2) 0.057(2) Uani 1 1 d . . . . .
H76A H -0.078494 0.529817 0.021832 0.069 Uiso 1 1 calc R . . . .
H76B H -0.086968 0.532495 0.051119 0.069 Uiso 1 1 calc R . . . .
C78 C -0.1218(3) 0.5677(3) 0.2195(2) 0.053(2) Uani 1 1 d . . . . .
C79 C -0.0334(4) 0.7698(3) 0.1669(3) 0.074(3) Uani 1 1 d . . . . .
H79A H -0.047542 0.754511 0.177451 0.089 Uiso 1 1 calc R . . . .
H79B H -0.045898 0.767993 0.147901 0.089 Uiso 1 1 calc R . . . .
C81 C 0.2811(3) 0.6206(3) 0.1666(3) 0.064(3) Uani 1 1 d . . . . .
H81A H 0.307302 0.612790 0.168586 0.077 Uiso 1 1 calc R . . . .
H81B H 0.276410 0.642194 0.154143 0.077 Uiso 1 1 calc R . . . .
C83 C -0.2062(3) 0.4799(3) 0.1026(3) 0.069(3) Uani 1 1 d . . . . .
H83 H -0.230739 0.480540 0.107969 0.083 Uiso 1 1 calc R . . . .
C84 C 0.1638(3) 0.7299(3) 0.3141(2) 0.058(2) Uani 1 1 d . . . . .
H84 H 0.175487 0.724393 0.333111 0.070 Uiso 1 1 calc R . . . .
C87 C -0.0333(3) 0.5506(3) 0.0500(2) 0.057(3) Uani 1 1 d . . . . .
H87 H -0.039954 0.577716 0.046706 0.068 Uiso 1 1 calc R . . . .
C88 C 0.2633(3) 0.5528(3) 0.1747(3) 0.064(3) Uani 1 1 d . . . . .
H88A H 0.289716 0.545510 0.176999 0.076 Uiso 1 1 calc R . . . .
H88B H 0.247732 0.530929 0.167407 0.076 Uiso 1 1 calc R . . . .
C89 C 0.2309(3) 0.5004(3) 0.3170(3) 0.065(3) Uani 1 1 d . . . . .
H89 H 0.236272 0.483018 0.332686 0.079 Uiso 1 1 calc R . . . .
C91 C 0.1709(3) 0.7664(3) 0.2737(3) 0.062(3) Uani 1 1 d . . . . .
H91 H 0.186930 0.784757 0.266607 0.074 Uiso 1 1 calc R . . . .
C93 C -0.0083(3) 0.3846(3) 0.2042(3) 0.063(3) Uani 1 1 d . . . . .
H93A H 0.000208 0.372647 0.189186 0.075 Uiso 1 1 calc R . . . .
H93B H 0.013719 0.390764 0.218331 0.075 Uiso 1 1 calc R . . . .
C96 C 0.0468(3) 0.7105(3) 0.0926(2) 0.062(3) Uani 1 1 d . . . . .
H96A H 0.066393 0.727472 0.102432 0.074 Uiso 1 1 calc R . . . .
H96B H 0.026426 0.709402 0.102405 0.074 Uiso 1 1 calc R . . . .
C97 C 0.2064(3) 0.6110(3) 0.1794(2) 0.052(2) Uani 1 1 d . . . . .
C98 C 0.2132(3) 0.7104(3) 0.1215(2) 0.064(3) Uani 1 1 d . . . . .
C99 C 0.1513(3) 0.7637(3) 0.1121(2) 0.063(3) Uani 1 1 d . . . . .
C100 C 0.1978(3) 0.7603(3) 0.1648(2) 0.059(3) Uani 1 1 d . . . . .
C101 C 0.1427(3) 0.4376(3) 0.1466(3) 0.067(3) Uani 1 1 d . . . . .
H10C H 0.137493 0.459736 0.134645 0.080 Uiso 1 1 calc R . . . .
H10D H 0.124741 0.417551 0.139258 0.080 Uiso 1 1 calc R . . . .
C102 C 0.0931(3) 0.3245(3) 0.1278(3) 0.067(3) Uani 1 1 d . . . . .
H102 H 0.090187 0.326251 0.109013 0.081 Uiso 1 1 calc R . . . .
C105 C 0.0252(3) 0.7565(3) 0.2004(2) 0.060(3) Uani 1 1 d . . . . .
H10E H 0.050550 0.745807 0.203557 0.072 Uiso 1 1 calc R . . . .
H10F H 0.010492 0.741299 0.210664 0.072 Uiso 1 1 calc R . . . .
C106 C 0.0753(3) 0.3414(2) 0.1690(2) 0.058(3) Uani 1 1 d . . . . .
H106 H 0.059692 0.354973 0.178180 0.070 Uiso 1 1 calc R . . . .
C107 C 0.1440(3) 0.4119(3) 0.1922(3) 0.063(3) Uani 1 1 d . . . . .
H10G H 0.140517 0.418131 0.210266 0.075 Uiso 1 1 calc R . . . .
H10H H 0.125578 0.392454 0.184473 0.075 Uiso 1 1 calc R . . . .
C108 C 0.0296(3) 0.7781(3) 0.1545(2) 0.063(3) Uani 1 1 d . . . . .
H10I H 0.017912 0.776183 0.135307 0.075 Uiso 1 1 calc R . . . .
H10J H 0.055347 0.768485 0.157217 0.075 Uiso 1 1 calc R . . . .
C110 C 0.0315(3) 0.6436(3) 0.0756(2) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.041962 0.618144 0.074293 0.072 Uiso 1 1 calc R . . . .
H11B H 0.011663 0.641579 0.085824 0.072 Uiso 1 1 calc R . . . .
C111 C -0.0650(3) 0.6927(3) 0.2750(3) 0.069(3) Uani 1 1 d . . . . .
H11C H -0.078928 0.673384 0.282751 0.082 Uiso 1 1 calc R . . . .
H11D H -0.075861 0.694563 0.255676 0.082 Uiso 1 1 calc R . . . .
C113 C 0.2179(3) 0.7716(3) 0.2121(2) 0.056(2) Uani 1 1 d . . . . .
H113 H 0.220854 0.763328 0.230025 0.067 Uiso 1 1 calc R . . . .
C115 C 0.2067(3) 0.4644(3) 0.1891(2) 0.058(3) Uani 1 1 d . . . . .
H115 H 0.224859 0.484371 0.197076 0.069 Uiso 1 1 calc R . . . .
C119 C -0.1104(3) 0.6228(3) 0.0551(2) 0.062(3) Uani 1 1 d . . . . .
H119 H -0.105310 0.602729 0.042720 0.074 Uiso 1 1 calc R . . . .
C123 C 0.1912(3) 0.5172(3) 0.2607(2) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.185157 0.534013 0.245025 0.064 Uiso 1 1 calc R . . . .
H12B H 0.176835 0.493597 0.256354 0.064 Uiso 1 1 calc R . . . .
C124 C 0.2090(3) 0.7970(3) 0.1592(3) 0.061(3) Uani 1 1 d . . . . .
H124 H 0.205854 0.805294 0.141333 0.073 Uiso 1 1 calc R . . . .
C125 C -0.1251(3) 0.5924(3) 0.2431(3) 0.064(3) Uani 1 1 d . . . . .
H12C H -0.136761 0.616638 0.236525 0.077 Uiso 1 1 calc R . . . .
H12D H -0.099979 0.597716 0.253943 0.077 Uiso 1 1 calc R . . . .
C126 C 0.0135(4) 0.7484(3) 0.3092(3) 0.075(3) Uani 1 1 d . . . . .
H12E H 0.012562 0.773420 0.317559 0.089 Uiso 1 1 calc R . . . .
H12F H 0.039858 0.740744 0.311682 0.089 Uiso 1 1 calc R . . . .
C127 C 0.2114(3) 0.4544(3) 0.1597(3) 0.074(3) Uani 1 1 d . . . . .
H12G H 0.206543 0.477075 0.148323 0.089 Uiso 1 1 calc R . . . .
H12H H 0.237290 0.446196 0.160387 0.089 Uiso 1 1 calc R . . . .
C132 C 0.0574(3) 0.3861(3) 0.0386(3) 0.064(3) Uani 1 1 d . . . . .
C133 C 0.0270(3) 0.7982(3) 0.2103(2) 0.060(3) Uani 1 1 d . . . . .
H133 H 0.038673 0.799404 0.229714 0.072 Uiso 1 1 calc R . . . .
C135 C 0.1027(3) 0.7181(2) 0.2659(2) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.091221 0.723599 0.246988 0.064 Uiso 1 1 calc R . . . .
H13B H 0.086552 0.700115 0.272831 0.064 Uiso 1 1 calc R . . . .
C136 C -0.1036(3) 0.4029(3) 0.2063(3) 0.084(4) Uani 1 1 d . . . . .
H13C H -0.120643 0.386116 0.213306 0.100 Uiso 1 1 calc R . . . .
H13D H -0.117226 0.426232 0.199711 0.100 Uiso 1 1 calc R . . . .
C139 C 0.2548(3) 0.5649(3) 0.2027(3) 0.061(3) Uani 1 1 d . . . . .
H139 H 0.259623 0.543012 0.215307 0.073 Uiso 1 1 calc R . . . .
C140 C 0.0230(3) 0.4897(3) 0.0699(2) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.028994 0.462683 0.073089 0.067 Uiso 1 1 calc R . . . .
H14B H 0.045995 0.504490 0.076180 0.067 Uiso 1 1 calc R . . . .
C143 C -0.0462(3) 0.7619(3) 0.2748(3) 0.066(3) Uani 1 1 d . . . . .
H14C H -0.057327 0.762507 0.255469 0.080 Uiso 1 1 calc R . . . .
H14D H -0.048421 0.787396 0.282155 0.080 Uiso 1 1 calc R . . . .
C145 C 0.1264(3) 0.3613(3) 0.3087(3) 0.068(3) Uani 1 1 d . . . . .
H145 H 0.123200 0.355325 0.327110 0.082 Uiso 1 1 calc R . . . .
C146 C 0.1754(3) 0.5536(3) 0.0879(2) 0.062(3) Uani 1 1 d . . . . .
H14E H 0.194603 0.540726 0.101342 0.074 Uiso 1 1 calc R . . . .
H14F H 0.174311 0.580281 0.093289 0.074 Uiso 1 1 calc R . . . .
C149 C 0.1044(3) 0.4026(2) 0.2676(2) 0.058(3) Uani 1 1 d . . . . .
C152 C 0.1433(3) 0.7007(3) 0.2683(2) 0.058(3) Uani 1 1 d . . . . .
C153 C -0.0230(3) 0.6815(2) 0.2797(2) 0.057(3) Uani 1 1 d . . . . .
C155 C -0.0459(3) 0.3656(3) 0.1130(3) 0.066(3) Uani 1 1 d . . . . .
H155 H -0.047562 0.392056 0.110561 0.080 Uiso 1 1 calc R . . . .
C158 C 0.2536(3) 0.5378(3) 0.3237(3) 0.064(3) Uani 1 1 d . . . . .
H15C H 0.246615 0.550420 0.339111 0.077 Uiso 1 1 calc R . . . .
H15D H 0.280501 0.532111 0.328470 0.077 Uiso 1 1 calc R . . . .
C160 C -0.0044(3) 0.7505(3) 0.2794(3) 0.062(3) Uani 1 1 d . . . . .
H160 H 0.009131 0.769452 0.270711 0.074 Uiso 1 1 calc R . . . .
C165 C 0.1076(3) 0.7556(3) 0.2829(2) 0.059(3) Uani 1 1 d . . . . .
H165 H 0.082554 0.767210 0.281696 0.070 Uiso 1 1 calc R . . . .
C166 C 0.0315(4) 0.7260(3) 0.0631(3) 0.079(4) Uani 1 1 d . . . . .
H166 H 0.021249 0.751861 0.064224 0.095 Uiso 1 1 calc R . . . .
C167 C 0.1859(3) 0.5515(3) 0.0599(3) 0.069(3) Uani 1 1 d . . . . .
H167 H 0.210811 0.563441 0.061062 0.083 Uiso 1 1 calc R . . . .
C168 C 0.2038(3) 0.6790(3) 0.1031(3) 0.067(3) Uani 1 1 d . . . . .
H168 H 0.179696 0.668253 0.099587 0.080 Uiso 1 1 calc R . . . .
C169 C 0.0729(4) 0.3991(3) 0.0852(3) 0.072(3) Uani 1 1 d . . . . .
H169 H 0.088930 0.410537 0.100077 0.086 Uiso 1 1 calc R . . . .
C171 C 0.0978(3) 0.3928(3) 0.2958(2) 0.062(3) Uani 1 1 d . . . . .
H17C H 0.072096 0.383581 0.294269 0.074 Uiso 1 1 calc R . . . .
H17D H 0.101219 0.415571 0.307171 0.074 Uiso 1 1 calc R . . . .
C174 C -0.1611(3) 0.5593(3) 0.2023(3) 0.061(3) Uani 1 1 d . . . . .
H17E H -0.173413 0.583104 0.195335 0.073 Uiso 1 1 calc R . . . .
H17F H -0.159028 0.543209 0.186920 0.073 Uiso 1 1 calc R . . . .
C175 C 0.1322(3) 0.7838(3) 0.2715(2) 0.060(3) Uani 1 1 d . . . . .
H17G H 0.120840 0.789404 0.252660 0.072 Uiso 1 1 calc R . . . .
H17H H 0.134323 0.807672 0.281719 0.072 Uiso 1 1 calc R . . . .
C176 C 0.1070(3) 0.5576(3) 0.0657(3) 0.065(3) Uani 1 1 d . . . . .
H17I H 0.082086 0.546503 0.064553 0.078 Uiso 1 1 calc R . . . .
H17J H 0.106367 0.584182 0.071327 0.078 Uiso 1 1 calc R . . . .
C178 C -0.1848(3) 0.5388(3) 0.2197(3) 0.070(3) Uani 1 1 d . . . . .
H178 H -0.210048 0.533790 0.208433 0.084 Uiso 1 1 calc R . . . .
C180 C -0.0108(3) 0.3484(3) 0.1200(2) 0.055(2) Uani 1 1 d . . . . .
C185 C -0.2052(4) 0.6174(3) 0.1394(3) 0.077(4) Uani 1 1 d . . . . .
H185 H -0.185738 0.603472 0.150404 0.092 Uiso 1 1 calc R . . . .
C187 C -0.1371(3) 0.5185(3) 0.0940(2) 0.060(3) Uani 1 1 d . . . . .
H18A H -0.142444 0.544389 0.099192 0.072 Uiso 1 1 calc R . . . .
H18B H -0.112682 0.518713 0.088853 0.072 Uiso 1 1 calc R . . . .
C190 C 0.0817(4) 0.4018(3) 0.0608(3) 0.072(3) Uani 1 1 d . . . . .
H190 H 0.103799 0.414039 0.058893 0.086 Uiso 1 1 calc R . . . .
C191 C -0.1739(3) 0.4926(3) 0.1261(3) 0.069(3) Uani 1 1 d . . . . .
H19C H -0.178813 0.518473 0.131566 0.082 Uiso 1 1 calc R . . . .
H19D H -0.173159 0.475755 0.141590 0.082 Uiso 1 1 calc R . . . .
C195 C 0.0242(3) 0.3697(4) 0.0419(3) 0.077(3) Uani 1 1 d . . . . .
H195 H 0.006569 0.360729 0.026929 0.093 Uiso 1 1 calc R . . . .
C199 C 0.1677(3) 0.7292(3) 0.2566(3) 0.058(3) Uani 1 1 d . . . . .
H19E H 0.156148 0.734771 0.237770 0.069 Uiso 1 1 calc R . . . .
H19F H 0.192687 0.718531 0.257402 0.069 Uiso 1 1 calc R . . . .
C200 C -0.0430(3) 0.4406(3) 0.2176(3) 0.063(3) Uani 1 1 d . . . . .
H20A H -0.056251 0.464278 0.211489 0.076 Uiso 1 1 calc R . . . .
H20B H -0.020912 0.446833 0.231737 0.076 Uiso 1 1 calc R . . . .
C204 C 0.1845(3) 0.4229(3) 0.1476(3) 0.072(3) Uani 1 1 d . . . . .
H204 H 0.187726 0.416481 0.129288 0.087 Uiso 1 1 calc R . . . .
C206 C -0.0503(3) 0.7295(3) 0.3185(3) 0.068(3) Uani 1 1 d . . . . .
H20C H -0.063652 0.710367 0.326868 0.082 Uiso 1 1 calc R . . . .
H20D H -0.052317 0.753994 0.327297 0.082 Uiso 1 1 calc R . . . .
C211 C 0.2491(3) 0.7243(3) 0.1267(2) 0.065(3) Uani 1 1 d . . . . .
H211 H 0.255556 0.743975 0.139383 0.078 Uiso 1 1 calc R . . . .
C215 C 0.0479(3) 0.6594(4) 0.0317(2) 0.071(3) Uani 1 1 d . . . . .
H21A H 0.058367 0.633743 0.031491 0.085 Uiso 1 1 calc R . . . .
H21B H 0.038588 0.667682 0.013097 0.085 Uiso 1 1 calc R . . . .
C217 C -0.0022(3) 0.7111(3) 0.2661(2) 0.053(2) Uani 1 1 d . . . . .
H21C H -0.013574 0.712483 0.246855 0.064 Uiso 1 1 calc R . . . .
H21D H 0.024149 0.703519 0.268123 0.064 Uiso 1 1 calc R . . . .
C219 C -0.0031(3) 0.5388(3) 0.0345(2) 0.060(3) Uani 1 1 d . . . . .
H21E H -0.012410 0.543398 0.015201 0.071 Uiso 1 1 calc R . . . .
H21F H 0.019473 0.554305 0.040542 0.071 Uiso 1 1 calc R . . . .
C220 C -0.0344(3) 0.3574(3) 0.2153(3) 0.065(3) Uani 1 1 d . . . . .
H220 H -0.020472 0.333973 0.222126 0.078 Uiso 1 1 calc R . . . .
C221 C 0.1709(4) 0.5815(4) 0.3675(3) 0.071(3) Uani 1 1 d . . . . .
C223 C 0.2125(3) 0.4279(3) 0.2071(3) 0.065(3) Uani 1 1 d . . . . .
H22A H 0.238320 0.418684 0.209126 0.078 Uiso 1 1 calc R . . . .
H22B H 0.208352 0.433949 0.225075 0.078 Uiso 1 1 calc R . . . .
C224 C 0.2571(3) 0.5453(3) 0.2749(2) 0.059(3) Uani 1 1 d . . . . .
H22C H 0.283945 0.539264 0.279652 0.071 Uiso 1 1 calc R . . . .
H22D H 0.252781 0.562800 0.259560 0.071 Uiso 1 1 calc R . . . .
C225 C -0.2073(3) 0.6573(3) 0.1430(3) 0.066(3) Uani 1 1 d . . . . .
C231 C -0.1383(4) 0.7407(3) 0.1465(3) 0.074(3) Uani 1 1 d . . . . .
H231 H -0.117913 0.723935 0.148270 0.089 Uiso 1 1 calc R . . . .
C235 C -0.1660(3) 0.5001(3) 0.2291(3) 0.082(4) Uani 1 1 d . . . . .
H23A H -0.163586 0.484736 0.213486 0.098 Uiso 1 1 calc R . . . .
H23B H -0.181347 0.486011 0.239425 0.098 Uiso 1 1 calc R . . . .
C236 C -0.0279(3) 0.4726(3) 0.0300(2) 0.060(3) Uani 1 1 d . . . . .
H23C H -0.038194 0.476597 0.010709 0.072 Uiso 1 1 calc R . . . .
H23D H -0.021254 0.445695 0.032753 0.072 Uiso 1 1 calc R . . . .
C237 C 0.0152(3) 0.6593(4) 0.0473(3) 0.070(3) Uani 1 1 d . . . . .
H237 H -0.005375 0.642575 0.037895 0.084 Uiso 1 1 calc R . . . .
C239 C 0.0127(3) 0.5083(2) 0.3053(2) 0.051(2) Uani 1 1 d . . . . .
C242 C 0.1443(3) 0.4162(3) 0.2694(3) 0.068(3) Uani 1 1 d . . . . .
H24C H 0.148784 0.439216 0.280469 0.082 Uiso 1 1 calc R . . . .
H24D H 0.147726 0.422610 0.251301 0.082 Uiso 1 1 calc R . . . .
C246 C -0.0787(3) 0.3442(4) 0.1096(3) 0.079(3) Uani 1 1 d . . . . .
H246 H -0.102470 0.355594 0.104923 0.095 Uiso 1 1 calc R . . . .
C250 C 0.1200(4) 0.7832(3) 0.1176(3) 0.077(3) Uani 1 1 d . . . . .
H250 H 0.111182 0.776636 0.132997 0.092 Uiso 1 1 calc R . . . .
C252 C 0.1666(4) 0.3766(3) 0.3099(3) 0.092(5) Uani 1 1 d . . . . .
H25A H 0.170554 0.399772 0.320813 0.110 Uiso 1 1 calc R . . . .
H25B H 0.184975 0.357614 0.318417 0.110 Uiso 1 1 calc R . . . .
C253 C -0.1022(3) 0.5290(3) 0.2296(3) 0.075(3) Uani 1 1 d . . . . .
H25C H -0.100121 0.513011 0.214254 0.090 Uiso 1 1 calc R . . . .
H25D H -0.076892 0.533805 0.240325 0.090 Uiso 1 1 calc R . . . .
C254 C -0.1520(3) 0.6264(3) 0.0531(3) 0.072(3) Uani 1 1 d . . . . .
H25E H -0.161839 0.602290 0.058419 0.087 Uiso 1 1 calc R . . . .
H25F H -0.164489 0.631541 0.034344 0.087 Uiso 1 1 calc R . . . .
C255 C 0.0122(4) 0.4490(3) 0.3340(3) 0.082(4) Uani 1 1 d . . . . .
H255 H 0.026197 0.425697 0.341137 0.099 Uiso 1 1 calc R . . . .
C258 C 0.0175(4) 0.3667(4) 0.0675(3) 0.079(4) Uani 1 1 d . . . . .
H258 H -0.004551 0.354660 0.069770 0.095 Uiso 1 1 calc R . . . .
C259 C -0.0677(3) 0.7324(3) 0.2891(3) 0.070(3) Uani 1 1 d . . . . .
H259 H -0.094293 0.740086 0.286628 0.084 Uiso 1 1 calc R . . . .
C261 C 0.1264(4) 0.4884(4) 0.3617(3) 0.083(4) Uani 1 1 d . . . . .
H261 H 0.133503 0.489684 0.345020 0.100 Uiso 1 1 calc R . . . .
C262 C 0.0070(3) 0.4971(3) 0.0390(2) 0.061(3) Uani 1 1 d . . . . .
H262 H 0.026083 0.490002 0.028639 0.073 Uiso 1 1 calc R . . . .
C264 C 0.0503(4) 0.8215(3) 0.1942(3) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.075606 0.810803 0.196573 0.090 Uiso 1 1 calc R . . . .
H26B H 0.052463 0.847902 0.200541 0.090 Uiso 1 1 calc R . . . .
C270 C -0.0746(3) 0.3051(4) 0.1134(3) 0.074(3) Uani 1 1 d . . . . .
C271 C 0.1213(4) 0.3004(3) 0.1433(3) 0.073(3) Uani 1 1 d . . . . .
H271 H 0.137145 0.286266 0.134677 0.087 Uiso 1 1 calc R . . . .
C272 C 0.0353(3) 0.4725(3) 0.3165(3) 0.073(3) Uani 1 1 d . . . . .
H27A H 0.059641 0.479914 0.327591 0.088 Uiso 1 1 calc R . . . .
H27B H 0.039796 0.456788 0.301564 0.088 Uiso 1 1 calc R . . . .
C275 C 0.1844(3) 0.3966(3) 0.1938(3) 0.072(4) Uani 1 1 d . . . . .
H275 H 0.188338 0.373297 0.204948 0.087 Uiso 1 1 calc R . . . .
C277 C -0.1676(3) 0.7299(3) 0.1563(2) 0.063(3) Uani 1 1 d . . . . .
C280 C -0.1425(3) 0.6475(3) 0.1000(3) 0.073(3) Uani 1 1 d . . . . .
H28A H -0.148049 0.667279 0.112159 0.087 Uiso 1 1 calc R . . . .
H28B H -0.153003 0.623476 0.104793 0.087 Uiso 1 1 calc R . . . .
C282 C 0.1020(4) 0.8115(4) 0.1011(3) 0.081(4) Uani 1 1 d . . . . .
H282 H 0.081124 0.824438 0.104716 0.097 Uiso 1 1 calc R . . . .
C284 C 0.1725(4) 0.3854(3) 0.2817(3) 0.079(4) Uani 1 1 d . . . . .
H284 H 0.198432 0.394498 0.282687 0.095 Uiso 1 1 calc R . . . .
C285 C 0.1462(4) 0.8014(4) 0.0720(3) 0.080(4) Uani 1 1 d . . . . .
H285 H 0.154915 0.807983 0.056542 0.097 Uiso 1 1 calc R . . . .
C286 C -0.0678(3) 0.3470(3) 0.1934(3) 0.074(4) Uani 1 1 d . . . . .
H28C H -0.083779 0.328881 0.200382 0.089 Uiso 1 1 calc R . . . .
H28D H -0.059332 0.335008 0.178390 0.089 Uiso 1 1 calc R . . . .
C287 C -0.2065(3) 0.5060(4) 0.0776(3) 0.078(3) Uani 1 1 d . . . . .
H28E H -0.225318 0.496807 0.062167 0.093 Uiso 1 1 calc R . . . .
H28F H -0.213283 0.532032 0.081631 0.093 Uiso 1 1 calc R . . . .
C289 C -0.0906(3) 0.3835(3) 0.1834(3) 0.069(3) Uani 1 1 d . . . . .
H289 H -0.112602 0.376817 0.169006 0.083 Uiso 1 1 calc R . . . .
C291 C 0.1607(3) 0.6920(3) 0.2975(3) 0.063(3) Uani 1 1 d . . . . .
H29A H 0.185671 0.680865 0.299005 0.076 Uiso 1 1 calc R . . . .
H29B H 0.145074 0.673693 0.304674 0.076 Uiso 1 1 calc R . . . .
C293 C 0.1168(5) 0.8201(4) 0.0784(3) 0.094(5) Uani 1 1 d . . . . .
C295 C -0.1262(4) 0.5086(4) 0.2472(3) 0.085(4) Uani 1 1 d . . . . .
H295 H -0.114005 0.484378 0.254074 0.102 Uiso 1 1 calc R . . . .
C296 C -0.0239(4) 0.4970(4) 0.2879(3) 0.082(4) Uani 1 1 d . . . . .
H29C H -0.019407 0.482727 0.272363 0.098 Uiso 1 1 calc R . . . .
H29D H -0.038343 0.519806 0.281274 0.098 Uiso 1 1 calc R . . . .
C306 C 0.1875(3) 0.5094(3) 0.0508(3) 0.067(3) Uani 1 1 d . . . . .
H30A H 0.206815 0.495495 0.063628 0.081 Uiso 1 1 calc R . . . .
H30B H 0.193702 0.508209 0.033015 0.081 Uiso 1 1 calc R . . . .
C308 C -0.0695(4) 0.4128(3) 0.2290(3) 0.080(4) Uani 1 1 d . . . . .
H308 H -0.078167 0.425116 0.244147 0.096 Uiso 1 1 calc R . . . .
C310 C -0.1668(5) 0.8005(3) 0.1336(3) 0.092(5) Uani 1 1 d . . . . .
C315 C 0.2667(4) 0.6799(3) 0.0954(3) 0.077(3) Uani 1 1 d . . . . .
C316 C -0.0089(3) 0.7183(3) 0.3225(2) 0.064(3) Uani 1 1 d . . . . .
H316 H 0.002191 0.716889 0.342017 0.077 Uiso 1 1 calc R . . . .
C317 C -0.0648(3) 0.4107(3) 0.1723(2) 0.061(3) Uani 1 1 d . . . . .
H31A H -0.056251 0.398538 0.157396 0.073 Uiso 1 1 calc R . . . .
H31B H -0.078740 0.433765 0.165464 0.073 Uiso 1 1 calc R . . . .
C318 C -0.0321(4) 0.8120(3) 0.1763(3) 0.080(4) Uani 1 1 d . . . . .
H318 H -0.057967 0.822157 0.173715 0.095 Uiso 1 1 calc R . . . .
C321 C -0.0097(5) 0.8355(3) 0.1601(3) 0.091(4) Uani 1 1 d . . . . .
H32A H -0.022024 0.834680 0.140933 0.109 Uiso 1 1 calc R . . . .
H32B H -0.008783 0.862054 0.165993 0.109 Uiso 1 1 calc R . . . .
C330 C -0.1972(4) 0.4388(4) 0.0936(3) 0.077(3) Uani 1 1 d . . . . .
H33A H -0.197269 0.420878 0.108342 0.092 Uiso 1 1 calc R . . . .
H33B H -0.216611 0.430898 0.078117 0.092 Uiso 1 1 calc R . . . .
C332 C -0.1669(3) 0.5061(3) 0.0703(3) 0.076(3) Uani 1 1 d . . . . .
H332 H -0.167217 0.523736 0.055091 0.091 Uiso 1 1 calc R . . . .
C333 C -0.0056(3) 0.6784(3) 0.3095(2) 0.065(3) Uani 1 1 d . . . . .
H33C H 0.020868 0.671014 0.312128 0.077 Uiso 1 1 calc R . . . .
H33D H -0.018745 0.659154 0.317866 0.077 Uiso 1 1 calc R . . . .
C334 C -0.1360(5) 0.7760(3) 0.1335(3) 0.093(4) Uani 1 1 d . . . . .
H334 H -0.115844 0.782548 0.125573 0.111 Uiso 1 1 calc R . . . .
C335 C 0.1901(3) 0.3876(3) 0.1655(3) 0.075(4) Uani 1 1 d . . . . .
H33E H 0.215525 0.377657 0.166703 0.090 Uiso 1 1 calc R . . . .
H33F H 0.172258 0.367854 0.157332 0.090 Uiso 1 1 calc R . . . .
C336 C -0.0911(3) 0.6124(3) 0.0850(3) 0.067(3) Uani 1 1 d . . . . .
H33G H -0.100268 0.587703 0.089899 0.081 Uiso 1 1 calc R . . . .
H33H H -0.063860 0.610718 0.086959 0.081 Uiso 1 1 calc R . . . .
C337 C 0.2763(4) 0.7104(3) 0.1140(3) 0.084(4) Uani 1 1 d . . . . .
H337 H 0.300539 0.720891 0.117508 0.100 Uiso 1 1 calc R . . . .
C338 C -0.1596(3) 0.4658(3) 0.0617(3) 0.067(3) Uani 1 1 d . . . . .
H33I H -0.135497 0.464746 0.056203 0.080 Uiso 1 1 calc R . . . .
H33J H -0.179385 0.458158 0.046337 0.080 Uiso 1 1 calc R . . . .
C340 C -0.0084(3) 0.3089(3) 0.1234(3) 0.065(3) Uani 1 1 d . . . . .
H340 H 0.015189 0.297121 0.127989 0.078 Uiso 1 1 calc R . . . .
C341 C -0.1590(3) 0.4380(3) 0.0860(2) 0.061(3) Uani 1 1 d . . . . .
H341 H -0.153883 0.411840 0.080590 0.073 Uiso 1 1 calc R . . . .
C342 C -0.1970(4) 0.7558(3) 0.1565(3) 0.081(4) Uani 1 1 d . . . . .
H342 H -0.217331 0.748865 0.164100 0.097 Uiso 1 1 calc R . . . .
C343 C 0.1807(4) 0.6164(3) 0.3572(2) 0.068(3) Uani 1 1 d . . . . .
H343 H 0.162543 0.630796 0.345415 0.082 Uiso 1 1 calc R . . . .
C345 C -0.1488(4) 0.5726(4) 0.2607(3) 0.074(3) Uani 1 1 d . . . . .
H345 H -0.150825 0.588949 0.276155 0.088 Uiso 1 1 calc R . . . .
C349 C 0.2320(4) 0.6648(3) 0.0905(3) 0.079(4) Uani 1 1 d . . . . .
H349 H 0.226335 0.644341 0.078460 0.095 Uiso 1 1 calc R . . . .
C350 C 0.0050(4) 0.5325(3) 0.3286(3) 0.085(4) Uani 1 1 d . . . . .
H35C H -0.010606 0.554385 0.321326 0.102 Uiso 1 1 calc R . . . .
H35D H 0.028734 0.542125 0.339307 0.102 Uiso 1 1 calc R . . . .
C354 C -0.2595(4) 0.6201(4) 0.1032(3) 0.081(4) Uani 1 1 d . . . . .
C355 C 0.1252(3) 0.2979(3) 0.1698(3) 0.067(3) Uani 1 1 d . . . . .
C358 C -0.1673(4) 0.6977(6) 0.2224(4) 0.107(5) Uani 1 1 d . . . . .
H358 H -0.141593 0.700965 0.223074 0.129 Uiso 1 1 calc R . . . .
C359 C 0.1652(3) 0.3489(3) 0.2641(3) 0.073(3) Uani 1 1 d . . . . .
H35E H 0.168814 0.354422 0.245969 0.088 Uiso 1 1 calc R . . . .
H35F H 0.183169 0.329093 0.271973 0.088 Uiso 1 1 calc R . . . .
C360 C 0.0788(3) 0.6874(3) 0.0465(3) 0.070(3) Uani 1 1 d . . . . .
H360 H 0.099434 0.688357 0.036701 0.084 Uiso 1 1 calc R . . . .
C361 C -0.2315(4) 0.5986(3) 0.1199(3) 0.074(3) Uani 1 1 d . . . . .
H361 H -0.230537 0.572056 0.117967 0.088 Uiso 1 1 calc R . . . .
C364 C -0.0928(3) 0.6605(3) 0.0490(3) 0.070(3) Uani 1 1 d . . . . .
H36A H -0.065564 0.657311 0.051353 0.084 Uiso 1 1 calc R . . . .
H36B H -0.102970 0.667849 0.030277 0.084 Uiso 1 1 calc R . . . .
C365 C 0.1476(3) 0.4914(3) 0.0498(3) 0.068(3) Uani 1 1 d . . . . .
H365 H 0.147948 0.464523 0.044009 0.082 Uiso 1 1 calc R . . . .
C367 C -0.0152(5) 0.5089(4) 0.3466(4) 0.104(5) Uani 1 1 d . . . . .
H367 H -0.019805 0.524564 0.361710 0.125 Uiso 1 1 calc R . . . .
C370 C -0.1610(4) 0.6579(4) 0.0708(3) 0.080(3) Uani 1 1 d . . . . .
H370 H -0.188420 0.660929 0.068702 0.096 Uiso 1 1 calc R . . . .
C371 C -0.1421(5) 0.6970(3) 0.0643(3) 0.090(4) Uani 1 1 d . . . . .
H37A H -0.152949 0.704857 0.045745 0.108 Uiso 1 1 calc R . . . .
H37B H -0.147157 0.717078 0.076438 0.108 Uiso 1 1 calc R . . . .
C374 C 0.1976(4) 0.5615(4) 0.3845(3) 0.079(3) Uani 1 1 d . . . . .
H374 H 0.190767 0.538331 0.391402 0.094 Uiso 1 1 calc R . . . .
C375 C 0.1626(4) 0.7737(3) 0.0881(3) 0.075(3) Uani 1 1 d . . . . .
H375 H 0.182381 0.760248 0.083251 0.090 Uiso 1 1 calc R . . . .
C376 C -0.2628(4) 0.6596(4) 0.1070(4) 0.092(4) Uani 1 1 d . . . . .
H376 H -0.282469 0.673685 0.096367 0.110 Uiso 1 1 calc R . . . .
C377 C -0.0132(4) 0.8142(3) 0.2052(3) 0.077(4) Uani 1 1 d . . . . .
H37C H -0.027770 0.799731 0.215858 0.093 Uiso 1 1 calc R . . . .
H37D H -0.012362 0.840738 0.211069 0.093 Uiso 1 1 calc R . . . .
C378 C -0.1009(4) 0.6915(3) 0.0678(3) 0.076(3) Uani 1 1 d . . . . .
H378 H -0.089826 0.715610 0.063100 0.091 Uiso 1 1 calc R . . . .
C379 C -0.0415(4) 0.2867(3) 0.1200(3) 0.079(4) Uani 1 1 d . . . . .
H379 H -0.040386 0.260154 0.122296 0.095 Uiso 1 1 calc R . . . .
C383 C 0.0300(4) 0.8201(3) 0.1637(3) 0.078(4) Uani 1 1 d . . . . .
H383 H 0.044130 0.835630 0.153053 0.094 Uiso 1 1 calc R . . . .
C388 C 0.1566(3) 0.5735(4) 0.0400(3) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.162941 0.573300 0.022229 0.086 Uiso 1 1 calc R . . . .
H38B H 0.156199 0.600059 0.045896 0.086 Uiso 1 1 calc R . . . .
C389 C -0.0472(4) 0.3778(4) 0.2389(3) 0.086(4) Uani 1 1 d . . . . .
H38C H -0.062600 0.360459 0.247058 0.103 Uiso 1 1 calc R . . . .
H38D H -0.025168 0.384889 0.252701 0.103 Uiso 1 1 calc R . . . .
C390 C -0.1889(3) 0.5642(3) 0.2428(3) 0.075(3) Uani 1 1 d . . . . .
H39A H -0.204521 0.551654 0.253647 0.090 Uiso 1 1 calc R . . . .
H39B H -0.201061 0.588072 0.235838 0.090 Uiso 1 1 calc R . . . .
C393 C -0.0252(4) 0.4380(4) 0.3145(3) 0.094(5) Uani 1 1 d . . . . .
H39C H -0.019813 0.422794 0.299654 0.113 Uiso 1 1 calc R . . . .
H39D H -0.040421 0.422533 0.324125 0.113 Uiso 1 1 calc R . . . .
C396 C 0.1185(4) 0.5227(4) 0.3749(3) 0.080(3) Uani 1 1 d . . . . .
C398 C 0.0001(4) 0.7003(3) 0.0494(3) 0.076(3) Uani 1 1 d . . . . .
H39E H -0.010762 0.710001 0.031370 0.092 Uiso 1 1 calc R . . . .
H39F H -0.019658 0.699841 0.059769 0.092 Uiso 1 1 calc R . . . .
C399 C 0.0628(4) 0.7282(3) 0.0481(3) 0.072(3) Uani 1 1 d . . . . .
H39G H 0.082544 0.745250 0.057521 0.087 Uiso 1 1 calc R . . . .
H39H H 0.053264 0.738219 0.029914 0.087 Uiso 1 1 calc R . . . .
C400 C -0.1292(4) 0.5343(5) 0.2707(3) 0.098(5) Uani 1 1 d . . . . .
H40C H -0.104036 0.539490 0.281524 0.118 Uiso 1 1 calc R . . . .
H40D H -0.143595 0.521361 0.282291 0.118 Uiso 1 1 calc R . . . .
C401 C -0.1956(4) 0.7913(3) 0.1453(4) 0.094(5) Uani 1 1 d . . . . .
H401 H -0.214666 0.809145 0.145723 0.113 Uiso 1 1 calc R . . . .
C406 C 0.1192(3) 0.5130(3) 0.0291(3) 0.072(3) Uani 1 1 d . . . . .
H40E H 0.094370 0.501353 0.027206 0.086 Uiso 1 1 calc R . . . .
H40F H 0.126258 0.511944 0.011583 0.086 Uiso 1 1 calc R . . . .
C409 C 0.0051(4) 0.4729(4) 0.3569(3) 0.094(4) Uani 1 1 d . . . . .
H40G H 0.029118 0.479306 0.369004 0.112 Uiso 1 1 calc R . . . .
H40H H -0.009898 0.458475 0.367283 0.112 Uiso 1 1 calc R . . . .
C411 C 0.1177(4) 0.5554(3) 0.0381(3) 0.072(3) Uani 1 1 d . . . . .
H411 H 0.098797 0.569395 0.024675 0.087 Uiso 1 1 calc R . . . .
C412 C -0.2255(5) 0.6777(5) 0.2000(4) 0.101(5) Uani 1 1 d . . . . .
H412 H -0.241021 0.665992 0.185106 0.122 Uiso 1 1 calc R . . . .
C414 C -0.0534(5) 0.4966(5) 0.3278(5) 0.127(8) Uani 1 1 d . . . . .
H41C H -0.067918 0.481665 0.338267 0.152 Uiso 1 1 calc R . . . .
H41D H -0.067950 0.519272 0.321020 0.152 Uiso 1 1 calc R . . . .
C415 C 0.0624(4) 0.6151(4) 0.3637(3) 0.087(4) Uani 1 1 d . . . . .
H415 H 0.050277 0.605009 0.346921 0.104 Uiso 1 1 calc R . . . .
C418 C 0.2169(4) 0.6292(4) 0.3643(3) 0.078(3) Uani 1 1 d . . . . .
H418 H 0.223617 0.651945 0.356904 0.094 Uiso 1 1 calc R . . . .
C423 C -0.2365(4) 0.6768(3) 0.1267(3) 0.084(4) Uani 1 1 d . . . . .
H423 H -0.238409 0.703137 0.129353 0.101 Uiso 1 1 calc R . . . .
C425 C 0.1233(4) 0.4527(5) 0.3739(4) 0.100(5) Uani 1 1 d . . . . .
H425 H 0.127713 0.429861 0.365502 0.120 Uiso 1 1 calc R . . . .
C426 C 0.2344(4) 0.5734(4) 0.3924(3) 0.085(4) Uani 1 1 d . . . . .
H426 H 0.252369 0.558414 0.403858 0.102 Uiso 1 1 calc R . . . .
C427 C 0.0622(5) 0.6575(5) 0.4009(4) 0.102(5) Uani 1 1 d . . . . .
C432 C 0.1152(5) 0.6180(5) 0.4000(3) 0.106(5) Uani 1 1 d . . . . .
H432 H 0.139146 0.609280 0.408694 0.127 Uiso 1 1 calc R . . . .
C433 C 0.0976(5) 0.6027(5) 0.3754(3) 0.091(4) Uani 1 1 d . . . . .
C435 C -0.0464(5) 0.4723(5) 0.3036(3) 0.108(6) Uani 1 1 d . . . . .
H435 H -0.070705 0.465015 0.291847 0.130 Uiso 1 1 calc R . . . .
C436 C 0.0437(5) 0.6426(5) 0.3762(3) 0.101(5) Uani 1 1 d . . . . .
H436 H 0.019369 0.650705 0.368058 0.121 Uiso 1 1 calc R . . . .
C439 C -0.1799(5) 0.7054(5) 0.2452(4) 0.111(5) Uani 1 1 d . . . . .
H439 H -0.163434 0.714956 0.260554 0.133 Uiso 1 1 calc R . . . .
C440 C -0.2168(4) 0.6990(5) 0.2455(4) 0.099(5) Uani 1 1 d . . . . .
C442 C 0.2444(4) 0.6087(4) 0.3826(3) 0.082(4) Uani 1 1 d . . . . .
C443 C 0.0972(6) 0.6465(6) 0.4120(4) 0.121(6) Uani 1 1 d . . . . .
H443 H 0.109956 0.657962 0.428067 0.145 Uiso 1 1 calc R . . . .
C444 C 0.1082(5) 0.5209(5) 0.4003(4) 0.103(5) Uani 1 1 d . . . . .
H444 H 0.103330 0.543327 0.408980 0.124 Uiso 1 1 calc R . . . .
C445 C -0.2407(4) 0.6859(5) 0.2218(4) 0.105(5) Uani 1 1 d . . . . .
H445 H -0.266526 0.682795 0.220931 0.126 Uiso 1 1 calc R . . . .
C451 C 0.1133(5) 0.4531(6) 0.3989(5) 0.113(6) Uani 1 1 d . . . . .
C455 C 0.1053(5) 0.4854(6) 0.4124(4) 0.119(6) Uani 1 1 d . . . . .
H455 H 0.098170 0.483532 0.429036 0.142 Uiso 1 1 calc R . . . .
P9 P -0.3075(3) 0.7755(3) 0.1085(3) 0.201(4) Uani 1 1 d . . . . .
F28 F -0.3267(8) 0.7336(7) 0.1009(7) 0.297(14) Uani 1 1 d . . . . .
F30 F -0.2892(6) 0.7636(9) 0.1379(5) 0.276(14) Uani 1 1 d . . . . .
F31 F -0.2891(6) 0.8172(5) 0.1126(6) 0.258(11) Uani 1 1 d . . . . .
F32 F -0.3447(7) 0.7867(6) 0.1205(7) 0.292(14) Uani 1 1 d . . . . .
F34 F -0.2711(5) 0.7629(7) 0.0966(6) 0.271(12) Uani 1 1 d . . . . .
F35 F -0.3254(7) 0.7903(8) 0.0777(6) 0.298(14) Uani 1 1 d . . . . .
O1 O -0.1309(6) 0.3871(6) 0.3193(7) 0.214(11) Uani 1 1 d . . . . .
C437 C -0.1381(6) 0.4174(6) 0.3388(7) 0.159(11) Uani 1 1 d . . . . .
H43A H -0.165225 0.417843 0.337766 0.191 Uiso 1 1 calc R . . . .
H43B H -0.131634 0.441897 0.331760 0.191 Uiso 1 1 calc R . . . .
C441 C -0.1512(6) 0.3921(7) 0.2910(5) 0.153(10) Uani 1 1 d D . . . .
H44A H -0.143641 0.416672 0.284742 0.183 Uiso 1 1 calc R . . . .
H44B H -0.178045 0.393785 0.290845 0.183 Uiso 1 1 calc R . . . .
C457 C -0.1188(10) 0.4165(10) 0.3692(7) 0.207(14) Uani 1 1 d . . . . .
H45A H -0.137254 0.414309 0.380331 0.310 Uiso 1 1 d R . . . .
H45B H -0.105724 0.440539 0.372811 0.310 Uiso 1 1 d R . . . .
H45C H -0.100964 0.395729 0.373361 0.310 Uiso 1 1 d R . . . .
C461 C -0.1460(5) 0.3617(6) 0.2704(5) 0.146(9) Uani 1 1 d D . . . .
H46C H -0.122462 0.366083 0.264896 0.220 Uiso 1 1 calc GR . . . .
H46D H -0.166567 0.363151 0.254797 0.220 Uiso 1 1 calc GR . . . .
H46E H -0.145566 0.336689 0.278511 0.220 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.24780(8) 0.83858(7) 0.23395(6) 0.0656(7) Uani 1 1 d . . . . .
Cl3 Cl 0.16236(9) 0.26907(9) 0.18778(8) 0.0865(9) Uani 1 1 d . . . . .
Cl5 Cl 0.06876(10) 0.38844(10) 0.00673(7) 0.0830(8) Uani 1 1 d . . . . .
Cl8 Cl 0.30077(12) 0.66259(10) 0.07915(10) 0.1036(12) Uani 1 1 d . . . . .
Cl11 Cl -0.11562(11) 0.27613(12) 0.10953(11) 0.1113(13) Uani 1 1 d . . . . .
Cl13 Cl 0.29090(12) 0.62469(14) 0.39145(11) 0.1219(16) Uani 1 1 d . . . . .
Cl14 Cl -0.16660(17) 0.84503(10) 0.11658(10) 0.1299(18) Uani 1 1 d . . . . .
Cl18 Cl 0.09253(17) 0.85694(13) 0.05637(12) 0.1379(19) Uani 1 1 d . . . . .
Cl23 Cl 0.1085(3) 0.40833(18) 0.41404(19) 0.189(3) Uani 1 1 d . . . . .
Cu4 Cu 0.03884(4) 0.58663(3) 0.19683(3) 0.0514(3) 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
Cu01 Cu1C 2.5956(18) . ?
Cu01 Cu02 2.4748(17) . ?
Cu01 Cu03 2.649(2) . ?
Cu01 Cu9 2.6398(19) . ?
Cu01 Cu15 2.694(2) . ?
Cu01 Cu19 2.903(2) . ?
Cu01 S5 2.349(3) . ?
Cu01 Cu4 2.648(2) . ?
Cu1C Cu1D 2.807(2) . ?
Cu1C Cu1J 3.029(3) . ?
Cu1C Cu19 2.536(2) . ?
Cu1C S5 2.339(3) . ?
Cu1C S20 2.289(3) . ?
Cu1C Cl32 2.211(5) . ?
Cu1D Cu1J 2.879(3) . ?
Cu1D S5 2.332(3) . ?
Cu1D S15 2.333(3) . ?
Cu1D Cl32 2.509(5) . ?
Cu1D P3 2.201(3) . ?
Cu1E Cu1G 2.827(3) . ?
Cu1E Cu12 2.651(2) . ?
Cu1E Cu17 2.890(3) . ?
Cu1E Cu23 2.554(2) . ?
Cu1E S26 2.297(3) . ?
Cu1E S27 2.284(4) . ?
Cu1E Cl34 2.233(5) . ?
Cu1G Cu17 2.744(2) . ?
Cu1G S14 2.413(3) . ?
Cu1G S26 2.333(3) . ?
Cu1G Cl34 2.492(6) . ?
Cu1G P6 2.208(3) . ?
Cu1J Cu03 2.7248(19) . ?
Cu1J Cu29 2.520(2) . ?
Cu1J S15 2.278(3) . ?
Cu1J S21 2.242(4) . ?
Cu1J Cl32 2.245(5) . ?
Cu1L Cu1M 2.851(3) . ?
Cu1L Cu13 2.699(2) . ?
Cu1L Cu16 2.991(3) . ?
Cu1L Cu23 2.508(2) . ?
Cu1L Cl4 2.162(6) . ?
Cu1L S8 2.286(2) . ?
Cu1L S27 2.252(3) . ?
Cu1M Cu16 2.769(3) . ?
Cu1M Cl4 2.405(5) . ?
Cu1M S8 2.345(3) . ?
Cu1M S12 2.349(3) . ?
Cu1M P8 2.206(4) . ?
Cu2 Cu02 2.725(2) . ?
Cu2 Cu7 2.7326(19) . ?
Cu2 Cu10 2.6986(19) . ?
Cu2 Cu12 2.4891(18) . ?
Cu2 Cu13 2.482(2) . ?
Cu2 Cu27 2.658(2) . ?
Cu2 S1 2.302(2) . ?
Cu2 Cu4 2.6644(17) . ?
Cu02 Cu7 2.728(2) . ?
Cu02 Cu9 2.4761(18) . ?
Cu02 Cu11 2.581(2) . ?
Cu02 Cu27 2.6134(18) . ?
Cu02 S17 2.337(3) . ?
Cu02 Cu4 2.660(2) . ?
Cu03 Cu7 2.5104(17) . ?
Cu03 Cu14 2.648(2) . ?
Cu03 Cu15 2.826(2) . ?
Cu03 Cu29 2.762(2) . ?
Cu03 S15 2.314(3) . ?
Cu03 Cu4 2.6597(19) . ?
Cu7 Cu10 2.6590(19) . ?
Cu7 Cu11 2.649(2) . ?
Cu7 Cu14 2.473(2) . ?
Cu7 S2 2.311(2) . ?
Cu7 Cu4 2.6750(18) . ?
Cu9 Cu12 2.635(2) . ?
Cu9 Cu17 2.6572(19) . ?
Cu9 Cu19 2.783(2) . ?
Cu9 Cu33 2.787(2) . ?
Cu9 S14 2.326(3) . ?
Cu9 Cu4 2.703(2) . ?
Cu10 Cu35 2.922(2) . ?
Cu10 S1 2.506(3) . ?
Cu10 S2 2.319(3) . ?
Cu10 S6 2.233(3) . ?
Cu11 S2 2.550(3) . ?
Cu11 S16 2.257(3) . ?
Cu11 S17 2.358(3) . ?
Cu12 Cu13 2.666(2) . ?
Cu12 Cu23 2.925(2) . ?
Cu12 Cu33 2.857(2) . ?
Cu12 S26 2.315(3) . ?
Cu12 Cu4 2.6203(19) . ?
Cu13 Cu14 2.6455(19) . ?
Cu13 Cu23 2.7679(17) . ?
Cu13 Cu35 2.825(2) . ?
Cu13 S8 2.320(3) . ?
Cu13 Cu4 2.650(2) . ?
Cu14 Cu16 2.606(2) . ?
Cu14 Cu29 2.9055(18) . ?
Cu14 Cu35 2.726(2) . ?
Cu14 S12 2.330(3) . ?
Cu14 Cu4 2.634(2) . ?
Cu15 S5 2.249(3) . ?
Cu15 S15 2.529(3) . ?
Cu15 S16 2.184(3) . ?
Cu16 Cu29 2.549(2) . ?
Cu16 Cl4 2.215(6) . ?
Cu16 S12 2.342(2) . ?
Cu16 S21 2.283(3) . ?
Cu17 Cu19 2.521(2) . ?
Cu17 S14 2.314(3) . ?
Cu17 S20 2.279(3) . ?
Cu17 Cl34 2.207(6) . ?
Cu19 Cu23 2.484(2) . ?
Cu19 Cu29 2.491(2) . ?
Cu19 S20 2.294(3) . ?
Cu19 Cu4 2.5863(17) . ?
Cu22 S1 2.396(3) . ?
Cu22 S2 2.443(3) . ?
Cu22 S17 2.413(3) . ?
Cu22 P1 2.217(3) . ?
Cu23 Cu29 2.483(2) . ?
Cu23 S27 2.283(3) . ?
Cu23 Cu4 2.636(2) . ?
Cu27 Cu33 3.013(2) . ?
Cu27 S1 2.464(3) . ?
Cu27 S17 2.430(3) . ?
Cu27 S29 2.263(3) . ?
Cu29 S21 2.294(3) . ?
Cu29 Cu4 2.6124(19) . ?
Cu33 S14 2.281(3) . ?
Cu33 S26 2.403(3) . ?
Cu33 S29 2.187(3) . ?
Cu35 S6 2.205(2) . ?
Cu35 S8 2.467(3) . ?
Cu35 S12 2.280(3) . ?
S1 C18 1.876(9) . ?
S2 C21 1.862(9) . ?
S5 C9 1.881(10) . ?
S6 C149 1.880(9) . ?
S8 C239 1.868(9) . ?
S12 C2 1.869(9) . ?
S14 C6 1.904(10) . ?
S15 C97 1.872(9) . ?
S16 C1 1.873(10) . ?
S17 C69 1.857(12) . ?
S20 C11 1.874(9) . ?
S21 C152 1.871(10) . ?
S26 C78 1.858(10) . ?
S27 C153 1.885(9) . ?
S29 C51 1.849(10) . ?
P1 C14 1.832(11) . ?
P1 C52 1.862(11) . ?
P1 C180 1.859(10) . ?
P3 C98 1.835(13) . ?
P3 C99 1.828(11) . ?
P3 C100 1.854(10) . ?
P6 C73 1.801(14) . ?
P6 C225 1.852(13) . ?
P6 C277 1.862(11) . ?
P8 C221 1.834(12) . ?
P8 C396 1.807(15) . ?
P8 C433 1.859(14) . ?
Cl7 C354 1.738(14) . ?
Cl17 C440 1.741(16) . ?
Cl21 C427 1.725(16) . ?
C1 C15 1.535(14) . ?
C1 C146 1.512(14) . ?
C1 C176 1.565(16) . ?
C2 C24 1.537(12) . ?
C2 C75 1.536(15) . ?
C2 C123 1.493(15) . ?
C5 C21 1.507(13) . ?
C5 C115 1.545(14) . ?
C6 C70 1.539(15) . ?
C6 C280 1.486(15) . ?
C6 C336 1.518(16) . ?
C9 C34 1.504(16) . ?
C9 C96 1.512(15) . ?
C9 C110 1.537(14) . ?
C10 C68 1.541(15) . ?
C10 C149 1.563(14) . ?
C11 C79 1.535(16) . ?
C11 C105 1.482(17) . ?
C11 C108 1.515(15) . ?
C14 C102 1.401(16) . ?
C14 C106 1.372(16) . ?
C15 C365 1.530(17) . ?
C16 C55 1.508(15) . ?
C16 C81 1.547(16) . ?
C16 C88 1.530(16) . ?
C17 C84 1.515(15) . ?
C17 C165 1.523(17) . ?
C18 C93 1.537(13) . ?
C18 C200 1.485(16) . ?
C18 C317 1.513(15) . ?
C19 C63 1.550(15) . ?
C19 C139 1.541(15) . ?
C21 C101 1.479(17) . ?
C21 C107 1.545(14) . ?
C24 C31 1.542(14) . ?
C26 C42 1.545(16) . ?
C26 C123 1.541(14) . ?
C26 C224 1.550(14) . ?
C31 C158 1.523(16) . ?
C31 C224 1.521(16) . ?
C34 C360 1.506(18) . ?
C35 C84 1.505(15) . ?
C35 C91 1.507(17) . ?
C36 C50 1.551(15) . ?
C36 C76 1.536(14) . ?
C36 C236 1.502(15) . ?
C37 C100 1.385(17) . ?
C37 C113 1.363(16) . ?
C40 C68 1.521(18) . ?
C40 C145 1.529(16) . ?
C41 C63 1.582(14) . ?
C41 C97 1.517(13) . ?
C42 C89 1.562(18) . ?
C43 C106 1.390(15) . ?
C43 C355 1.366(17) . ?
C46 C51 1.547(13) . ?
C46 C341 1.485(16) . ?
C48 C61 1.397(17) . ?
C48 C113 1.371(14) . ?
C48 Cl1 1.742(10) . ?
C50 C69 1.496(14) . ?
C51 C187 1.523(15) . ?
C51 C191 1.530(15) . ?
C52 C169 1.365(16) . ?
C52 C258 1.326(17) . ?
C55 C97 1.519(15) . ?
C57 C69 1.516(13) . ?
C57 C87 1.509(16) . ?
C61 C124 1.371(16) . ?
C63 C81 1.523(17) . ?
C68 C359 1.515(16) . ?
C69 C140 1.530(14) . ?
C70 C378 1.514(19) . ?
C72 C97 1.521(14) . ?
C72 C139 1.524(14) . ?
C73 C358 1.36(2) . ?
C73 C412 1.346(19) . ?
C75 C89 1.542(15) . ?
C76 C87 1.507(15) . ?
C78 C125 1.493(16) . ?
C78 C174 1.526(15) . ?
C78 C253 1.553(14) . ?
C79 C318 1.539(15) . ?
C83 C191 1.539(18) . ?
C83 C287 1.551(19) . ?
C83 C330 1.553(17) . ?
C84 C291 1.551(15) . ?
C87 C219 1.530(15) . ?
C88 C139 1.564(17) . ?
C89 C158 1.538(15) . ?
C91 C175 1.505(15) . ?
C91 C199 1.541(14) . ?
C93 C220 1.524(15) . ?
C96 C166 1.566(18) . ?
C98 C168 1.426(16) . ?
C98 C211 1.355(16) . ?
C99 C250 1.397(18) . ?
C99 C375 1.400(18) . ?
C100 C124 1.388(14) . ?
C101 C204 1.583(16) . ?
C102 C271 1.416(17) . ?
C105 C133 1.531(14) . ?
C107 C275 1.540(15) . ?
C108 C383 1.531(15) . ?
C110 C237 1.523(17) . ?
C111 C153 1.535(15) . ?
C111 C259 1.565(15) . ?
C115 C127 1.564(18) . ?
C115 C223 1.549(15) . ?
C119 C254 1.490(16) . ?
C119 C336 1.561(17) . ?
C119 C364 1.518(16) . ?
C125 C345 1.522(17) . ?
C126 C160 1.499(19) . ?
C126 C316 1.562(17) . ?
C127 C204 1.505(17) . ?
C132 C190 1.375(17) . ?
C132 C195 1.370(17) . ?
C132 Cl5 1.742(13) . ?
C133 C264 1.520(16) . ?
C133 C377 1.524(17) . ?
C135 C152 1.567(14) . ?
C135 C165 1.552(13) . ?
C136 C289 1.49(2) . ?
C136 C308 1.53(2) . ?
C140 C262 1.562(16) . ?
C143 C160 1.530(15) . ?
C143 C259 1.550(17) . ?
C145 C171 1.550(15) . ?
C145 C252 1.533(19) . ?
C146 C167 1.538(17) . ?
C149 C171 1.525(17) . ?
C149 C242 1.498(15) . ?
C152 C199 1.527(15) . ?
C152 C291 1.502(17) . ?
C153 C217 1.519(14) . ?
C153 C333 1.500(17) . ?
C155 C180 1.378(16) . ?
C155 C246 1.376(17) . ?
C160 C217 1.536(14) . ?
C165 C175 1.516(15) . ?
C166 C398 1.491(18) . ?
C166 C399 1.489(18) . ?
C167 C306 1.538(17) . ?
C167 C388 1.502(18) . ?
C168 C349 1.398(18) . ?
C169 C190 1.335(18) . ?
C174 C178 1.524(16) . ?
C176 C411 1.516(17) . ?
C178 C235 1.534(17) . ?
C178 C390 1.494(19) . ?
C180 C340 1.385(14) . ?
C185 C225 1.404(14) . ?
C185 C361 1.38(2) . ?
C187 C332 1.486(18) . ?
C195 C258 1.365(19) . ?
C200 C308 1.556(16) . ?
C204 C335 1.509(18) . ?
C206 C259 1.484(18) . ?
C206 C316 1.513(16) . ?
C211 C337 1.371(18) . ?
C215 C237 1.552(17) . ?
C215 C360 1.544(16) . ?
C219 C262 1.501(15) . ?
C220 C286 1.492(18) . ?
C220 C389 1.537(19) . ?
C221 C343 1.399(18) . ?
C221 C374 1.340(19) . ?
C223 C275 1.541(16) . ?
C225 C423 1.368(18) . ?
C231 C277 1.312(18) . ?
C231 C334 1.401(18) . ?
C235 C295 1.55(2) . ?
C236 C262 1.506(16) . ?
C237 C398 1.539(18) . ?
C239 C272 1.529(15) . ?
C239 C296 1.473(17) . ?
C239 C350 1.514(17) . ?
C242 C284 1.517(17) . ?
C246 C270 1.378(19) . ?
C250 C282 1.361(19) . ?
C252 C284 1.51(2) . ?
C253 C295 1.538(17) . ?
C254 C370 1.494(19) . ?
C255 C272 1.569(17) . ?
C255 C393 1.54(2) . ?
C255 C409 1.49(2) . ?
C261 C396 1.43(2) . ?
C261 C425 1.40(2) . ?
C264 C383 1.552(19) . ?
C270 C379 1.332(18) . ?
C270 Cl11 1.769(11) . ?
C271 C355 1.315(18) . ?
C275 C335 1.52(2) . ?
C277 C342 1.395(17) . ?
C280 C370 1.520(19) . ?
C282 C293 1.39(2) . ?
C284 C359 1.537(18) . ?
C285 C293 1.34(2) . ?
C285 C375 1.311(18) . ?
C286 C289 1.536(16) . ?
C287 C332 1.550(18) . ?
C289 C317 1.516(15) . ?
C293 Cl18 1.795(14) . ?
C295 C400 1.51(2) . ?
C296 C435 1.516(17) . ?
C306 C365 1.564(17) . ?
C308 C389 1.485(19) . ?
C310 C334 1.40(2) . ?
C310 C401 1.34(2) . ?
C310 Cl14 1.770(13) . ?
C315 C337 1.41(2) . ?
C315 C349 1.332(18) . ?
C315 Cl8 1.727(14) . ?
C316 C333 1.550(14) . ?
C318 C321 1.51(2) . ?
C318 C377 1.468(19) . ?
C321 C383 1.50(2) . ?
C330 C341 1.507(17) . ?
C332 C338 1.508(17) . ?
C338 C341 1.557(17) . ?
C340 C379 1.402(16) . ?
C342 C401 1.365(19) . ?
C343 C418 1.354(18) . ?
C345 C390 1.560(18) . ?
C345 C400 1.54(2) . ?
C350 C367 1.52(2) . ?
C354 C361 1.39(2) . ?
C354 C376 1.396(19) . ?
C355 Cl3 1.761(12) . ?
C358 C439 1.35(2) . ?
C360 C399 1.543(17) . ?
C364 C378 1.506(18) . ?
C365 C406 1.500(18) . ?
C367 C409 1.49(2) . ?
C367 C414 1.55(3) . ?
C370 C371 1.586(19) . ?
C371 C378 1.472(19) . ?
C374 C426 1.368(18) . ?
C376 C423 1.36(2) . ?
C388 C411 1.526(17) . ?
C393 C435 1.46(2) . ?
C396 C444 1.41(2) . ?
C406 C411 1.548(17) . ?
C412 C445 1.36(2) . ?
C414 C435 1.55(3) . ?
C415 C433 1.35(2) . ?
C415 C436 1.40(2) . ?
C418 C442 1.39(2) . ?
C425 C451 1.38(3) . ?
C426 C442 1.398(19) . ?
C427 C436 1.38(2) . ?
C427 C443 1.32(2) . ?
C432 C433 1.37(2) . ?
C432 C443 1.39(2) . ?
C439 C440 1.35(2) . ?
C440 C445 1.39(2) . ?
C442 Cl13 1.735(14) . ?
C444 C455 1.39(2) . ?
C451 C455 1.38(3) . ?
C451 Cl23 1.759(19) . ?
P9 F28 1.62(3) . ?
P9 F30 1.54(2) . ?
P9 F31 1.59(2) . ?
P9 F32 1.64(2) . ?
P9 F34 1.62(2) . ?
P9 F35 1.63(3) . ?
O1 C437 1.50(3) . ?
O1 C441 1.46(3) . ?
C437 C457 1.54(4) . ?
C441 C461 1.522(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
Cu1C Cu01 Cu03 89.01(7) . . ?
Cu1C Cu01 Cu9 105.27(7) . . ?
Cu1C Cu01 Cu15 97.59(6) . . ?
Cu1C Cu01 Cu19 54.58(5) . . ?
Cu1C Cu01 Cu4 102.35(7) . . ?
Cu02 Cu01 Cu1C 160.65(8) . . ?
Cu02 Cu01 Cu03 92.77(6) . . ?
Cu02 Cu01 Cu9 57.80(5) . . ?
Cu02 Cu01 Cu15 100.48(6) . . ?
Cu02 Cu01 Cu19 106.19(6) . . ?
Cu02 Cu01 Cu4 62.44(6) . . ?
Cu03 Cu01 Cu15 63.85(6) . . ?
Cu03 Cu01 Cu19 88.35(6) . . ?
Cu9 Cu01 Cu03 121.70(7) . . ?
Cu9 Cu01 Cu15 156.35(7) . . ?
Cu9 Cu01 Cu19 60.06(5) . . ?
Cu9 Cu01 Cu4 61.48(5) . . ?
Cu15 Cu01 Cu19 142.24(7) . . ?
S5 Cu01 Cu1C 56.20(7) . . ?
S5 Cu01 Cu02 142.49(9) . . ?
S5 Cu01 Cu03 95.60(8) . . ?
S5 Cu01 Cu9 139.43(9) . . ?
S5 Cu01 Cu15 52.43(7) . . ?
S5 Cu01 Cu19 110.54(8) . . ?
S5 Cu01 Cu4 149.80(9) . . ?
Cu4 Cu01 Cu03 60.27(5) . . ?
Cu4 Cu01 Cu15 119.65(7) . . ?
Cu4 Cu01 Cu19 55.30(5) . . ?
Cu01 Cu1C Cu1D 96.49(6) . . ?
Cu01 Cu1C Cu1J 92.80(6) . . ?
Cu1D Cu1C Cu1J 58.96(6) . . ?
Cu19 Cu1C Cu01 68.90(6) . . ?
Cu19 Cu1C Cu1D 147.00(9) . . ?
Cu19 Cu1C Cu1J 91.33(7) . . ?
S5 Cu1C Cu01 56.57(7) . . ?
S5 Cu1C Cu1D 52.93(7) . . ?
S5 Cu1C Cu1J 96.34(9) . . ?
S5 Cu1C Cu19 125.16(8) . . ?
S20 Cu1C Cu01 94.59(8) . . ?
S20 Cu1C Cu1D 156.51(11) . . ?
S20 Cu1C Cu1J 141.00(11) . . ?
S20 Cu1C Cu19 56.48(8) . . ?
S20 Cu1C S5 119.47(12) . . ?
Cl32 Cu1C Cu01 139.44(14) . . ?
Cl32 Cu1C Cu1D 58.56(13) . . ?
Cl32 Cu1C Cu1J 47.66(12) . . ?
Cl32 Cu1C Cu19 113.45(16) . . ?
Cl32 Cu1C S5 111.36(15) . . ?
Cl32 Cu1C S20 121.17(14) . . ?
Cu1C Cu1D Cu1J 64.36(7) . . ?
S5 Cu1D Cu1C 53.18(8) . . ?
S5 Cu1D Cu1J 100.68(9) . . ?
S5 Cu1D S15 88.38(9) . . ?
S5 Cu1D Cl32 101.84(14) . . ?
S15 Cu1D Cu1C 93.47(8) . . ?
S15 Cu1D Cu1J 50.53(8) . . ?
S15 Cu1D Cl32 99.08(14) . . ?
Cl32 Cu1D Cu1C 48.77(11) . . ?
Cl32 Cu1D Cu1J 48.67(12) . . ?
P3 Cu1D Cu1C 133.06(10) . . ?
P3 Cu1D Cu1J 125.22(11) . . ?
P3 Cu1D S5 132.22(13) . . ?
P3 Cu1D S15 129.39(12) . . ?
P3 Cu1D Cl32 99.56(13) . . ?
Cu1G Cu1E Cu17 57.37(6) . . ?
Cu12 Cu1E Cu1G 94.73(7) . . ?
Cu12 Cu1E Cu17 88.41(7) . . ?
Cu23 Cu1E Cu1G 146.13(10) . . ?
Cu23 Cu1E Cu12 68.33(6) . . ?
Cu23 Cu1E Cu17 91.87(7) . . ?
S26 Cu1E Cu1G 52.95(8) . . ?
S26 Cu1E Cu12 55.22(7) . . ?
S26 Cu1E Cu17 92.83(10) . . ?
S26 Cu1E Cu23 123.14(9) . . ?
S27 Cu1E Cu1G 157.90(11) . . ?
S27 Cu1E Cu12 97.70(9) . . ?
S27 Cu1E Cu17 140.92(9) . . ?
S27 Cu1E Cu23 55.97(8) . . ?
S27 Cu1E S26 122.27(11) . . ?
Cl34 Cu1E Cu1G 57.59(16) . . ?
Cl34 Cu1E Cu12 136.46(19) . . ?
Cl34 Cu1E Cu17 49.02(16) . . ?
Cl34 Cu1E Cu23 114.74(16) . . ?
Cl34 Cu1E S26 110.50(17) . . ?
Cl34 Cu1E S27 120.46(18) . . ?
Cu17 Cu1G Cu1E 62.47(7) . . ?
S14 Cu1G Cu1E 95.93(9) . . ?
S14 Cu1G Cu17 52.83(7) . . ?
S14 Cu1G Cl34 102.40(16) . . ?
S26 Cu1G Cu1E 51.80(8) . . ?
S26 Cu1G Cu17 95.86(9) . . ?
S26 Cu1G S14 87.03(10) . . ?
S26 Cu1G Cl34 100.92(16) . . ?
Cl34 Cu1G Cu1E 49.15(14) . . ?
Cl34 Cu1G Cu17 49.58(15) . . ?
P6 Cu1G Cu1E 134.49(13) . . ?
P6 Cu1G Cu17 129.41(10) . . ?
P6 Cu1G S14 126.98(14) . . ?
P6 Cu1G S26 133.28(13) . . ?
P6 Cu1G Cl34 101.10(16) . . ?
Cu1D Cu1J Cu1C 56.67(6) . . ?
Cu03 Cu1J Cu1C 79.24(6) . . ?
Cu03 Cu1J Cu1D 90.29(7) . . ?
Cu29 Cu1J Cu1C 76.23(7) . . ?
Cu29 Cu1J Cu1D 130.04(9) . . ?
Cu29 Cu1J Cu03 63.42(5) . . ?
S15 Cu1J Cu1C 88.96(10) . . ?
S15 Cu1J Cu1D 52.23(8) . . ?
S15 Cu1J Cu03 54.20(7) . . ?
S15 Cu1J Cu29 117.53(8) . . ?
S21 Cu1J Cu1C 128.79(10) . . ?
S21 Cu1J Cu1D 172.25(10) . . ?
S21 Cu1J Cu03 96.15(8) . . ?
S21 Cu1J Cu29 57.24(8) . . ?
S21 Cu1J S15 129.30(12) . . ?
S21 Cu1J Cl32 121.34(16) . . ?
Cl32 Cu1J Cu1C 46.72(13) . . ?
Cl32 Cu1J Cu1D 57.03(14) . . ?
Cl32 Cu1J Cu03 125.41(15) . . ?
Cl32 Cu1J Cu29 103.07(14) . . ?
Cl32 Cu1J S15 109.13(17) . . ?
Cu1M Cu1L Cu16 56.53(7) . . ?
Cu13 Cu1L Cu1M 91.82(7) . . ?
Cu13 Cu1L Cu16 80.83(7) . . ?
Cu23 Cu1L Cu1M 131.33(10) . . ?
Cu23 Cu1L Cu13 64.10(6) . . ?
Cu23 Cu1L Cu16 77.35(7) . . ?
Cl4 Cu1L Cu1M 55.29(14) . . ?
Cl4 Cu1L Cu13 127.61(17) . . ?
Cl4 Cu1L Cu16 47.64(16) . . ?
Cl4 Cu1L Cu23 105.43(18) . . ?
Cl4 Cu1L S8 108.20(16) . . ?
Cl4 Cu1L S27 122.18(15) . . ?
S8 Cu1L Cu1M 52.94(8) . . ?
S8 Cu1L Cu13 54.71(8) . . ?
S8 Cu1L Cu16 89.62(9) . . ?
S8 Cu1L Cu23 118.72(10) . . ?
S27 Cu1L Cu1M 170.99(12) . . ?
S27 Cu1L Cu13 95.75(10) . . ?
S27 Cu1L Cu16 129.58(10) . . ?
S27 Cu1L Cu23 57.01(9) . . ?
S27 Cu1L S8 128.98(13) . . ?
Cu16 Cu1M Cu1L 64.29(8) . . ?
Cl4 Cu1M Cu1L 47.65(14) . . ?
Cl4 Cu1M Cu16 50.09(15) . . ?
S8 Cu1M Cu1L 51.09(7) . . ?
S8 Cu1M Cu16 94.05(10) . . ?
S8 Cu1M Cl4 98.71(16) . . ?
S8 Cu1M S12 87.24(10) . . ?
S12 Cu1M Cu1L 100.05(10) . . ?
S12 Cu1M Cu16 53.70(7) . . ?
S12 Cu1M Cl4 103.78(17) . . ?
P8 Cu1M Cu1L 127.56(12) . . ?
P8 Cu1M Cu16 131.91(12) . . ?
P8 Cu1M Cl4 99.95(18) . . ?
P8 Cu1M S8 131.01(14) . . ?
P8 Cu1M S12 130.51(14) . . ?
Cu02 Cu2 Cu7 59.97(5) . . ?
Cu10 Cu2 Cu02 108.10(6) . . ?
Cu10 Cu2 Cu7 58.62(5) . . ?
Cu12 Cu2 Cu02 86.28(6) . . ?
Cu12 Cu2 Cu7 120.25(6) . . ?
Cu12 Cu2 Cu10 158.09(8) . . ?
Cu12 Cu2 Cu27 88.22(6) . . ?
Cu12 Cu2 Cu4 61.01(5) . . ?
Cu13 Cu2 Cu02 121.00(6) . . ?
Cu13 Cu2 Cu7 90.75(6) . . ?
Cu13 Cu2 Cu10 93.31(6) . . ?
Cu13 Cu2 Cu12 64.87(6) . . ?
Cu13 Cu2 Cu27 152.65(7) . . ?
Cu13 Cu2 Cu4 61.88(5) . . ?
Cu27 Cu2 Cu02 58.08(5) . . ?
Cu27 Cu2 Cu7 108.05(7) . . ?
Cu27 Cu2 Cu10 113.31(6) . . ?
Cu27 Cu2 Cu4 110.44(7) . . ?
S1 Cu2 Cu02 97.18(9) . . ?
S1 Cu2 Cu7 97.88(8) . . ?
S1 Cu2 Cu10 59.52(7) . . ?
S1 Cu2 Cu12 136.73(9) . . ?
S1 Cu2 Cu13 139.44(9) . . ?
S1 Cu2 Cu27 59.06(8) . . ?
S1 Cu2 Cu4 152.54(9) . . ?
Cu4 Cu2 Cu02 59.13(5) . . ?
Cu4 Cu2 Cu7 59.41(5) . . ?
Cu4 Cu2 Cu10 111.68(6) . . ?
Cu01 Cu02 Cu2 121.20(7) . . ?
Cu01 Cu02 Cu7 88.00(6) . . ?
Cu01 Cu02 Cu9 64.44(5) . . ?
Cu01 Cu02 Cu11 92.07(6) . . ?
Cu01 Cu02 Cu27 155.83(7) . . ?
Cu01 Cu02 Cu4 61.98(5) . . ?
Cu2 Cu02 Cu7 60.16(5) . . ?
Cu9 Cu02 Cu2 91.65(6) . . ?
Cu9 Cu02 Cu7 122.92(7) . . ?
Cu9 Cu02 Cu11 155.29(7) . . ?
Cu9 Cu02 Cu27 91.67(6) . . ?
Cu9 Cu02 Cu4 63.39(6) . . ?
Cu11 Cu02 Cu2 108.02(6) . . ?
Cu11 Cu02 Cu7 59.80(6) . . ?
Cu11 Cu02 Cu27 110.96(6) . . ?
Cu11 Cu02 Cu4 113.71(7) . . ?
Cu27 Cu02 Cu2 59.68(5) . . ?
Cu27 Cu02 Cu7 109.52(6) . . ?
Cu27 Cu02 Cu4 112.00(7) . . ?
S17 Cu02 Cu01 137.48(10) . . ?
S17 Cu02 Cu2 97.55(8) . . ?
S17 Cu02 Cu7 98.01(8) . . ?
S17 Cu02 Cu9 136.58(9) . . ?
S17 Cu02 Cu11 57.04(8) . . ?
S17 Cu02 Cu27 58.48(8) . . ?
S17 Cu02 Cu4 152.98(9) . . ?
Cu4 Cu02 Cu2 59.30(5) . . ?
Cu4 Cu02 Cu7 59.53(5) . . ?
Cu01 Cu03 Cu1J 98.91(7) . . ?
Cu01 Cu03 Cu15 58.83(6) . . ?
Cu01 Cu03 Cu29 88.31(6) . . ?
Cu01 Cu03 Cu4 59.85(5) . . ?
Cu1J Cu03 Cu15 100.62(7) . . ?
Cu1J Cu03 Cu29 54.67(5) . . ?
Cu7 Cu03 Cu01 89.02(6) . . ?
Cu7 Cu03 Cu1J 162.92(8) . . ?
Cu7 Cu03 Cu14 57.21(5) . . ?
Cu7 Cu03 Cu15 96.43(6) . . ?
Cu7 Cu03 Cu29 110.93(7) . . ?
Cu7 Cu03 Cu4 62.24(5) . . ?
Cu14 Cu03 Cu01 118.97(7) . . ?
Cu14 Cu03 Cu1J 105.85(7) . . ?
Cu14 Cu03 Cu15 153.31(6) . . ?
Cu14 Cu03 Cu29 64.92(5) . . ?
Cu14 Cu03 Cu4 59.50(5) . . ?
Cu29 Cu03 Cu15 137.06(7) . . ?
S15 Cu03 Cu01 99.27(8) . . ?
S15 Cu03 Cu1J 53.01(7) . . ?
S15 Cu03 Cu7 140.77(9) . . ?
S15 Cu03 Cu14 139.90(9) . . ?
S15 Cu03 Cu15 57.94(8) . . ?
S15 Cu03 Cu29 107.60(8) . . ?
S15 Cu03 Cu4 152.27(8) . . ?
Cu4 Cu03 Cu1J 108.88(7) . . ?
Cu4 Cu03 Cu15 114.65(7) . . ?
Cu4 Cu03 Cu29 57.58(5) . . ?
Cu02 Cu7 Cu2 59.87(5) . . ?
Cu03 Cu7 Cu2 120.64(6) . . ?
Cu03 Cu7 Cu02 90.14(6) . . ?
Cu03 Cu7 Cu10 153.57(8) . . ?
Cu03 Cu7 Cu11 94.88(7) . . ?
Cu03 Cu7 Cu4 61.62(5) . . ?
Cu10 Cu7 Cu2 60.05(5) . . ?
Cu10 Cu7 Cu02 109.18(6) . . ?
Cu10 Cu7 Cu4 112.61(7) . . ?
Cu11 Cu7 Cu2 105.84(7) . . ?
Cu11 Cu7 Cu02 57.35(5) . . ?
Cu11 Cu7 Cu10 110.60(6) . . ?
Cu11 Cu7 Cu4 111.00(7) . . ?
Cu14 Cu7 Cu2 87.21(6) . . ?
Cu14 Cu7 Cu02 120.28(6) . . ?
Cu14 Cu7 Cu03 64.20(6) . . ?
Cu14 Cu7 Cu10 90.05(7) . . ?
Cu14 Cu7 Cu11 159.05(7) . . ?
Cu14 Cu7 Cu4 61.40(5) . . ?
S2 Cu7 Cu2 96.74(7) . . ?
S2 Cu7 Cu02 100.07(8) . . ?
S2 Cu7 Cu03 140.84(9) . . ?
S2 Cu7 Cu10 55.09(8) . . ?
S2 Cu7 Cu11 61.41(8) . . ?
S2 Cu7 Cu14 134.52(9) . . ?
S2 Cu7 Cu4 153.07(9) . . ?
Cu4 Cu7 Cu2 59.03(5) . . ?
Cu4 Cu7 Cu02 58.97(5) . . ?
Cu01 Cu9 Cu17 108.02(6) . . ?
Cu01 Cu9 Cu19 64.67(5) . . ?
Cu01 Cu9 Cu33 156.02(7) . . ?
Cu01 Cu9 Cu4 59.42(5) . . ?
Cu02 Cu9 Cu01 57.75(5) . . ?
Cu02 Cu9 Cu12 88.54(6) . . ?
Cu02 Cu9 Cu17 164.44(8) . . ?
Cu02 Cu9 Cu19 109.85(7) . . ?
Cu02 Cu9 Cu33 99.35(6) . . ?
Cu02 Cu9 Cu4 61.61(5) . . ?
Cu12 Cu9 Cu01 117.98(7) . . ?
Cu12 Cu9 Cu17 93.89(7) . . ?
Cu12 Cu9 Cu19 85.59(6) . . ?
Cu12 Cu9 Cu33 63.53(6) . . ?
Cu12 Cu9 Cu4 58.78(5) . . ?
Cu17 Cu9 Cu19 55.16(5) . . ?
Cu17 Cu9 Cu33 95.48(6) . . ?
Cu17 Cu9 Cu4 106.83(7) . . ?
Cu19 Cu9 Cu33 136.79(7) . . ?
S14 Cu9 Cu01 141.12(9) . . ?
S14 Cu9 Cu02 139.86(9) . . ?
S14 Cu9 Cu12 99.07(9) . . ?
S14 Cu9 Cu17 54.84(7) . . ?
S14 Cu9 Cu19 110.00(8) . . ?
S14 Cu9 Cu33 52.05(7) . . ?
S14 Cu9 Cu4 152.42(10) . . ?
Cu4 Cu9 Cu19 56.23(5) . . ?
Cu4 Cu9 Cu33 118.76(7) . . ?
Cu2 Cu10 Cu35 88.94(6) . . ?
Cu7 Cu10 Cu2 61.33(5) . . ?
Cu7 Cu10 Cu35 90.52(6) . . ?
S1 Cu10 Cu2 52.35(6) . . ?
S1 Cu10 Cu7 94.92(8) . . ?
S1 Cu10 Cu35 130.04(8) . . ?
S2 Cu10 Cu2 97.48(8) . . ?
S2 Cu10 Cu7 54.81(7) . . ?
S2 Cu10 Cu35 133.64(8) . . ?
S2 Cu10 S1 86.97(10) . . ?
S6 Cu10 Cu2 113.09(9) . . ?
S6 Cu10 Cu7 138.75(9) . . ?
S6 Cu10 Cu35 48.39(7) . . ?
S6 Cu10 S1 113.52(10) . . ?
S6 Cu10 S2 149.29(11) . . ?
Cu02 Cu11 Cu7 62.85(6) . . ?
S2 Cu11 Cu02 97.95(8) . . ?
S2 Cu11 Cu7 52.74(7) . . ?
S16 Cu11 Cu02 134.47(9) . . ?
S16 Cu11 Cu7 110.56(10) . . ?
S16 Cu11 S2 112.93(10) . . ?
S16 Cu11 S17 149.26(13) . . ?
S17 Cu11 Cu02 56.26(7) . . ?
S17 Cu11 Cu7 99.66(9) . . ?
S17 Cu11 S2 89.52(9) . . ?
Cu1E Cu12 Cu13 104.25(7) . . ?
Cu1E Cu12 Cu23 54.26(5) . . ?
Cu1E Cu12 Cu33 96.71(6) . . ?
Cu2 Cu12 Cu1E 160.54(8) . . ?
Cu2 Cu12 Cu9 93.52(7) . . ?
Cu2 Cu12 Cu13 57.43(5) . . ?
Cu2 Cu12 Cu23 106.82(6) . . ?
Cu2 Cu12 Cu33 102.17(7) . . ?
Cu2 Cu12 Cu4 62.80(5) . . ?
Cu9 Cu12 Cu1E 91.55(7) . . ?
Cu9 Cu12 Cu13 122.00(7) . . ?
Cu9 Cu12 Cu23 91.09(6) . . ?
Cu9 Cu12 Cu33 60.82(5) . . ?
Cu13 Cu12 Cu23 59.14(5) . . ?
Cu13 Cu12 Cu33 158.58(6) . . ?
Cu33 Cu12 Cu23 140.67(6) . . ?
S26 Cu12 Cu1E 54.60(7) . . ?
S26 Cu12 Cu2 142.92(8) . . ?
S26 Cu12 Cu9 96.58(9) . . ?
S26 Cu12 Cu13 137.94(10) . . ?
S26 Cu12 Cu23 108.54(8) . . ?
S26 Cu12 Cu33 54.14(8) . . ?
S26 Cu12 Cu4 150.86(8) . . ?
Cu4 Cu12 Cu1E 103.69(6) . . ?
Cu4 Cu12 Cu9 61.91(6) . . ?
Cu4 Cu12 Cu13 60.17(5) . . ?
Cu4 Cu12 Cu23 56.44(5) . . ?
Cu4 Cu12 Cu33 119.14(7) . . ?
Cu1L Cu13 Cu23 54.61(5) . . ?
Cu1L Cu13 Cu35 99.88(7) . . ?
Cu2 Cu13 Cu1L 164.38(8) . . ?
Cu2 Cu13 Cu12 57.70(5) . . ?
Cu2 Cu13 Cu14 88.97(6) . . ?
Cu2 Cu13 Cu23 111.99(7) . . ?
Cu2 Cu13 Cu35 95.69(6) . . ?
Cu2 Cu13 Cu4 62.45(5) . . ?
Cu12 Cu13 Cu1L 106.84(6) . . ?
Cu12 Cu13 Cu23 65.09(5) . . ?
Cu12 Cu13 Cu35 153.08(7) . . ?
Cu14 Cu13 Cu1L 97.85(7) . . ?
Cu14 Cu13 Cu12 118.40(7) . . ?
Cu14 Cu13 Cu23 88.03(5) . . ?
Cu14 Cu13 Cu35 59.68(5) . . ?
Cu14 Cu13 Cu4 59.65(5) . . ?
Cu23 Cu13 Cu35 137.33(7) . . ?
S8 Cu13 Cu1L 53.57(7) . . ?
S8 Cu13 Cu2 139.47(8) . . ?
S8 Cu13 Cu12 141.62(9) . . ?
S8 Cu13 Cu14 98.24(8) . . ?
S8 Cu13 Cu23 108.10(8) . . ?
S8 Cu13 Cu35 56.29(7) . . ?
S8 Cu13 Cu4 152.07(9) . . ?
Cu4 Cu13 Cu1L 109.12(7) . . ?
Cu4 Cu13 Cu12 59.06(5) . . ?
Cu4 Cu13 Cu23 58.17(5) . . ?
Cu4 Cu13 Cu35 115.01(7) . . ?
Cu03 Cu14 Cu29 59.43(5) . . ?
Cu03 Cu14 Cu35 156.75(7) . . ?
Cu7 Cu14 Cu03 58.59(5) . . ?
Cu7 Cu14 Cu13 93.02(6) . . ?
Cu7 Cu14 Cu16 162.10(8) . . ?
Cu7 Cu14 Cu29 107.54(7) . . ?
Cu7 Cu14 Cu35 99.41(6) . . ?
Cu7 Cu14 Cu4 63.09(6) . . ?
Cu13 Cu14 Cu03 120.71(7) . . ?
Cu13 Cu14 Cu29 88.53(5) . . ?
Cu13 Cu14 Cu35 63.44(5) . . ?
Cu16 Cu14 Cu03 105.19(6) . . ?
Cu16 Cu14 Cu13 89.45(7) . . ?
Cu16 Cu14 Cu29 54.77(5) . . ?
Cu16 Cu14 Cu35 97.54(7) . . ?
Cu16 Cu14 Cu4 103.38(6) . . ?
Cu35 Cu14 Cu29 142.07(7) . . ?
S12 Cu14 Cu03 139.62(9) . . ?
S12 Cu14 Cu7 140.64(8) . . ?
S12 Cu14 Cu13 96.42(8) . . ?
S12 Cu14 Cu16 56.33(7) . . ?
S12 Cu14 Cu29 110.82(8) . . ?
S12 Cu14 Cu35 52.90(7) . . ?
S12 Cu14 Cu4 151.05(9) . . ?
Cu4 Cu14 Cu03 60.46(5) . . ?
Cu4 Cu14 Cu13 60.26(5) . . ?
Cu4 Cu14 Cu29 56.02(5) . . ?
Cu4 Cu14 Cu35 119.01(6) . . ?
Cu01 Cu15 Cu03 57.31(5) . . ?
S5 Cu15 Cu01 55.89(7) . . ?
S5 Cu15 Cu03 93.20(9) . . ?
S5 Cu15 S15 85.55(9) . . ?
S15 Cu15 Cu01 92.92(8) . . ?
S15 Cu15 Cu03 50.83(7) . . ?
S16 Cu15 Cu01 125.59(10) . . ?
S16 Cu15 Cu03 107.21(10) . . ?
S16 Cu15 S5 155.89(14) . . ?
S16 Cu15 S15 117.19(11) . . ?
Cu1M Cu16 Cu1L 59.18(6) . . ?
Cu14 Cu16 Cu1L 91.82(7) . . ?
Cu14 Cu16 Cu1M 96.71(6) . . ?
Cu29 Cu16 Cu1L 90.87(7) . . ?
Cu29 Cu16 Cu1M 146.99(9) . . ?
Cu29 Cu16 Cu14 68.61(6) . . ?
Cl4 Cu16 Cu1L 46.15(14) . . ?
Cl4 Cu16 Cu1M 56.38(14) . . ?
Cl4 Cu16 Cu14 136.64(15) . . ?
Cl4 Cu16 Cu29 114.02(16) . . ?
Cl4 Cu16 S12 110.31(16) . . ?
Cl4 Cu16 S21 119.20(15) . . ?
S12 Cu16 Cu1L 96.36(8) . . ?
S12 Cu16 Cu1M 53.94(8) . . ?
S12 Cu16 Cu14 55.87(8) . . ?
S12 Cu16 Cu29 124.12(10) . . ?
S21 Cu16 Cu1L 137.69(9) . . ?
S21 Cu16 Cu1M 156.40(11) . . ?
S21 Cu16 Cu14 98.58(10) . . ?
S21 Cu16 Cu29 56.36(8) . . ?
S21 Cu16 S12 123.34(11) . . ?
Cu1G Cu17 Cu1E 60.17(6) . . ?
Cu9 Cu17 Cu1E 86.04(6) . . ?
Cu9 Cu17 Cu1G 95.84(6) . . ?
Cu19 Cu17 Cu1E 78.77(7) . . ?
Cu19 Cu17 Cu1G 136.24(9) . . ?
Cu19 Cu17 Cu9 64.96(6) . . ?
S14 Cu17 Cu1E 96.54(9) . . ?
S14 Cu17 Cu1G 56.23(8) . . ?
S14 Cu17 Cu9 55.27(7) . . ?
S14 Cu17 Cu19 120.23(9) . . ?
S20 Cu17 Cu1E 131.14(10) . . ?
S20 Cu17 Cu1G 166.90(10) . . ?
S20 Cu17 Cu9 91.94(8) . . ?
S20 Cu17 Cu19 56.81(8) . . ?
S20 Cu17 S14 121.75(12) . . ?
Cl34 Cu17 Cu1E 49.79(15) . . ?
Cl34 Cu17 Cu1G 59.26(15) . . ?
Cl34 Cu17 Cu9 135.28(16) . . ?
Cl34 Cu17 Cu19 105.98(17) . . ?
Cl34 Cu17 S14 115.48(17) . . ?
Cl34 Cu17 S20 120.64(16) . . ?
Cu1C Cu19 Cu01 56.52(5) . . ?
Cu1C Cu19 Cu9 102.84(7) . . ?
Cu1C Cu19 Cu4 105.81(7) . . ?
Cu9 Cu19 Cu01 55.27(5) . . ?
Cu17 Cu19 Cu01 104.17(7) . . ?
Cu17 Cu19 Cu1C 110.20(8) . . ?
Cu17 Cu19 Cu9 59.88(5) . . ?
Cu17 Cu19 Cu4 114.84(7) . . ?
Cu23 Cu19 Cu01 119.85(6) . . ?
Cu23 Cu19 Cu1C 146.38(8) . . ?
Cu23 Cu19 Cu9 97.79(6) . . ?
Cu23 Cu19 Cu17 103.06(8) . . ?
Cu23 Cu19 Cu29 59.89(6) . . ?
Cu23 Cu19 Cu4 62.61(5) . . ?
Cu29 Cu19 Cu01 88.34(6) . . ?
Cu29 Cu19 Cu1C 86.60(7) . . ?
Cu29 Cu19 Cu9 121.84(6) . . ?
Cu29 Cu19 Cu17 162.70(9) . . ?
Cu29 Cu19 Cu4 61.89(5) . . ?
S20 Cu19 Cu01 86.73(9) . . ?
S20 Cu19 Cu1C 56.33(8) . . ?
S20 Cu19 Cu9 88.47(8) . . ?
S20 Cu19 Cu17 56.27(8) . . ?
S20 Cu19 Cu23 151.24(10) . . ?
S20 Cu19 Cu29 137.85(9) . . ?
S20 Cu19 Cu4 141.24(10) . . ?
Cu4 Cu19 Cu01 57.34(5) . . ?
Cu4 Cu19 Cu9 60.31(5) . . ?
S1 Cu22 S2 86.74(9) . . ?
S1 Cu22 S17 87.31(9) . . ?
S17 Cu22 S2 90.83(9) . . ?
P1 Cu22 S1 130.58(10) . . ?
P1 Cu22 S2 123.76(10) . . ?
P1 Cu22 S17 125.08(12) . . ?
Cu1E Cu23 Cu12 57.41(5) . . ?
Cu1E Cu23 Cu13 104.05(6) . . ?
Cu1E Cu23 Cu4 106.01(7) . . ?
Cu1L Cu23 Cu1E 108.40(9) . . ?
Cu1L Cu23 Cu12 104.66(7) . . ?
Cu1L Cu23 Cu13 61.29(6) . . ?
Cu1L Cu23 Cu4 115.79(7) . . ?
Cu13 Cu23 Cu12 55.77(5) . . ?
Cu19 Cu23 Cu1E 86.29(7) . . ?
Cu19 Cu23 Cu1L 165.04(9) . . ?
Cu19 Cu23 Cu12 85.42(6) . . ?
Cu19 Cu23 Cu13 118.94(7) . . ?
Cu19 Cu23 Cu4 60.61(5) . . ?
Cu29 Cu23 Cu1E 146.42(9) . . ?
Cu29 Cu23 Cu1L 104.96(8) . . ?
Cu29 Cu23 Cu12 117.10(7) . . ?
Cu29 Cu23 Cu13 95.08(6) . . ?
Cu29 Cu23 Cu19 60.21(6) . . ?
Cu29 Cu23 Cu4 61.29(5) . . ?
S27 Cu23 Cu1E 56.02(9) . . ?
S27 Cu23 Cu1L 55.83(9) . . ?
S27 Cu23 Cu12 90.46(8) . . ?
S27 Cu23 Cu13 93.17(8) . . ?
S27 Cu23 Cu19 136.43(10) . . ?
S27 Cu23 Cu29 150.93(10) . . ?
S27 Cu23 Cu4 143.97(8) . . ?
Cu4 Cu23 Cu12 55.94(5) . . ?
Cu4 Cu23 Cu13 58.68(5) . . ?
Cu2 Cu27 Cu33 94.34(6) . . ?
Cu02 Cu27 Cu2 62.24(5) . . ?
Cu02 Cu27 Cu33 90.83(5) . . ?
S1 Cu27 Cu2 53.26(7) . . ?
S1 Cu27 Cu02 96.20(8) . . ?
S1 Cu27 Cu33 136.49(9) . . ?
S17 Cu27 Cu2 97.07(8) . . ?
S17 Cu27 Cu02 55.07(7) . . ?
S17 Cu27 Cu33 131.55(8) . . ?
S17 Cu27 S1 85.42(9) . . ?
S29 Cu27 Cu2 115.68(10) . . ?
S29 Cu27 Cu02 137.00(9) . . ?
S29 Cu27 Cu33 46.33(7) . . ?
S29 Cu27 S1 116.77(11) . . ?
S29 Cu27 S17 146.99(12) . . ?
Cu1J Cu29 Cu03 61.91(5) . . ?
Cu1J Cu29 Cu14 104.19(7) . . ?
Cu1J Cu29 Cu16 107.42(8) . . ?
Cu1J Cu29 Cu4 117.19(8) . . ?
Cu03 Cu29 Cu14 55.64(5) . . ?
Cu16 Cu29 Cu03 103.53(6) . . ?
Cu16 Cu29 Cu14 56.62(5) . . ?
Cu16 Cu29 Cu4 105.60(6) . . ?
Cu19 Cu29 Cu1J 105.74(8) . . ?
Cu19 Cu29 Cu03 94.87(7) . . ?
Cu19 Cu29 Cu14 117.49(6) . . ?
Cu19 Cu29 Cu16 146.67(8) . . ?
Cu19 Cu29 Cu4 60.84(5) . . ?
Cu23 Cu29 Cu1J 164.73(9) . . ?
Cu23 Cu29 Cu03 121.23(7) . . ?
Cu23 Cu29 Cu14 88.20(6) . . ?
Cu23 Cu29 Cu16 86.77(7) . . ?
Cu23 Cu29 Cu19 59.90(6) . . ?
Cu23 Cu29 Cu4 62.23(5) . . ?
S21 Cu29 Cu1J 55.28(9) . . ?
S21 Cu29 Cu03 93.93(8) . . ?
S21 Cu29 Cu14 90.31(7) . . ?
S21 Cu29 Cu16 55.94(8) . . ?
S21 Cu29 Cu19 150.79(9) . . ?
S21 Cu29 Cu23 134.91(11) . . ?
S21 Cu29 Cu4 145.02(8) . . ?
Cu4 Cu29 Cu03 59.24(5) . . ?
Cu4 Cu29 Cu14 56.73(5) . . ?
Cu9 Cu33 Cu12 55.64(5) . . ?
Cu9 Cu33 Cu27 77.94(5) . . ?
Cu12 Cu33 Cu27 75.21(5) . . ?
S14 Cu33 Cu9 53.51(7) . . ?
S14 Cu33 Cu12 94.03(8) . . ?
S14 Cu33 Cu27 124.79(9) . . ?
S14 Cu33 S26 88.48(9) . . ?
S26 Cu33 Cu9 90.69(8) . . ?
S26 Cu33 Cu12 51.34(7) . . ?
S26 Cu33 Cu27 119.72(9) . . ?
S29 Cu33 Cu9 126.39(10) . . ?
S29 Cu33 Cu12 103.38(10) . . ?
S29 Cu33 Cu27 48.45(8) . . ?
S29 Cu33 S14 156.96(13) . . ?
S29 Cu33 S26 114.15(12) . . ?
Cu13 Cu35 Cu10 81.97(6) . . ?
Cu14 Cu35 Cu10 79.96(6) . . ?
Cu14 Cu35 Cu13 56.89(5) . . ?
S6 Cu35 Cu10 49.22(8) . . ?
S6 Cu35 Cu13 109.68(9) . . ?
S6 Cu35 Cu14 129.13(11) . . ?
S6 Cu35 S8 116.97(10) . . ?
S6 Cu35 S12 154.70(11) . . ?
S8 Cu35 Cu10 126.00(9) . . ?
S8 Cu35 Cu13 51.45(7) . . ?
S8 Cu35 Cu14 92.62(7) . . ?
S12 Cu35 Cu10 126.82(10) . . ?
S12 Cu35 Cu13 92.77(7) . . ?
S12 Cu35 Cu14 54.58(7) . . ?
S12 Cu35 S8 85.92(9) . . ?
Cu2 S1 Cu10 68.13(8) . . ?
Cu2 S1 Cu22 118.41(10) . . ?
Cu2 S1 Cu27 67.68(7) . . ?
Cu22 S1 Cu10 88.04(9) . . ?
Cu22 S1 Cu27 90.37(10) . . ?
Cu27 S1 Cu10 128.38(9) . . ?
C18 S1 Cu2 119.2(3) . . ?
C18 S1 Cu10 112.3(3) . . ?
C18 S1 Cu22 122.4(3) . . ?
C18 S1 Cu27 111.7(3) . . ?
Cu7 S2 Cu10 70.10(8) . . ?
Cu7 S2 Cu11 65.85(7) . . ?
Cu7 S2 Cu22 116.43(10) . . ?
Cu10 S2 Cu11 127.32(10) . . ?
Cu10 S2 Cu22 91.35(9) . . ?
Cu22 S2 Cu11 83.70(9) . . ?
C21 S2 Cu7 117.5(3) . . ?
C21 S2 Cu10 117.9(3) . . ?
C21 S2 Cu11 107.4(3) . . ?
C21 S2 Cu22 124.6(3) . . ?
Cu1L Cl4 Cu1M 77.05(16) . . ?
Cu1L Cl4 Cu16 86.2(2) . . ?
Cu16 Cl4 Cu1M 73.53(15) . . ?
Cu1C S5 Cu01 67.23(8) . . ?
Cu1D S5 Cu01 118.99(12) . . ?
Cu1D S5 Cu1C 73.89(9) . . ?
Cu15 S5 Cu01 71.68(8) . . ?
Cu15 S5 Cu1C 120.31(12) . . ?
Cu15 S5 Cu1D 91.20(10) . . ?
C9 S5 Cu01 122.1(3) . . ?
C9 S5 Cu1C 116.1(3) . . ?
C9 S5 Cu1D 116.6(3) . . ?
C9 S5 Cu15 122.1(3) . . ?
Cu35 S6 Cu10 82.39(10) . . ?
C149 S6 Cu10 121.0(4) . . ?
C149 S6 Cu35 112.7(3) . . ?
Cu1L S8 Cu1M 75.97(10) . . ?
Cu1L S8 Cu13 71.73(9) . . ?
Cu1L S8 Cu35 125.57(12) . . ?
Cu1M S8 Cu35 86.21(9) . . ?
Cu13 S8 Cu1M 117.48(11) . . ?
Cu13 S8 Cu35 72.26(9) . . ?
C239 S8 Cu1L 118.2(3) . . ?
C239 S8 Cu1M 118.0(4) . . ?
C239 S8 Cu13 124.3(4) . . ?
C239 S8 Cu35 115.6(3) . . ?
Cu14 S12 Cu1M 118.36(11) . . ?
Cu14 S12 Cu16 67.80(8) . . ?
Cu16 S12 Cu1M 72.35(9) . . ?
Cu35 S12 Cu1M 90.56(10) . . ?
Cu35 S12 Cu14 72.51(9) . . ?
Cu35 S12 Cu16 120.41(11) . . ?
C2 S12 Cu1M 120.2(4) . . ?
C2 S12 Cu14 119.3(4) . . ?
C2 S12 Cu16 117.3(3) . . ?
C2 S12 Cu35 120.4(3) . . ?
Cu9 S14 Cu1G 115.57(12) . . ?
Cu17 S14 Cu1G 70.94(10) . . ?
Cu17 S14 Cu9 69.89(8) . . ?
Cu33 S14 Cu1G 86.54(10) . . ?
Cu33 S14 Cu9 74.44(8) . . ?
Cu33 S14 Cu17 122.58(13) . . ?
C6 S14 Cu1G 120.0(3) . . ?
C6 S14 Cu9 123.1(3) . . ?
C6 S14 Cu17 118.0(3) . . ?
C6 S14 Cu33 119.0(3) . . ?
Cu1D S15 Cu15 84.52(10) . . ?
Cu1J S15 Cu1D 77.24(10) . . ?
Cu1J S15 Cu03 72.79(9) . . ?
Cu1J S15 Cu15 125.30(12) . . ?
Cu03 S15 Cu1D 117.56(11) . . ?
Cu03 S15 Cu15 71.23(8) . . ?
C97 S15 Cu1D 118.4(3) . . ?
C97 S15 Cu1J 119.1(4) . . ?
C97 S15 Cu03 124.0(3) . . ?
C97 S15 Cu15 115.0(3) . . ?
Cu15 S16 Cu11 87.10(11) . . ?
C1 S16 Cu11 126.3(3) . . ?
C1 S16 Cu15 112.5(3) . . ?
Cu02 S17 Cu11 66.70(8) . . ?
Cu02 S17 Cu22 116.88(12) . . ?
Cu02 S17 Cu27 66.46(8) . . ?
Cu11 S17 Cu22 88.59(10) . . ?
Cu11 S17 Cu27 126.72(12) . . ?
Cu22 S17 Cu27 90.81(10) . . ?
C69 S17 Cu02 116.5(3) . . ?
C69 S17 Cu11 110.1(3) . . ?
C69 S17 Cu22 126.6(3) . . ?
C69 S17 Cu27 112.5(3) . . ?
Cu1C S20 Cu19 67.19(9) . . ?
Cu17 S20 Cu1C 130.42(11) . . ?
Cu17 S20 Cu19 66.92(9) . . ?
C11 S20 Cu1C 105.3(4) . . ?
C11 S20 Cu17 108.9(4) . . ?
C11 S20 Cu19 112.8(4) . . ?
Cu1J S21 Cu16 129.10(12) . . ?
Cu1J S21 Cu29 67.48(10) . . ?
Cu16 S21 Cu29 67.70(9) . . ?
C152 S21 Cu1J 112.0(4) . . ?
C152 S21 Cu16 107.1(4) . . ?
C152 S21 Cu29 113.7(3) . . ?
Cu1E S26 Cu1G 75.24(9) . . ?
Cu1E S26 Cu12 70.18(8) . . ?
Cu1E S26 Cu33 122.39(12) . . ?
Cu1G S26 Cu33 85.64(11) . . ?
Cu12 S26 Cu1G 120.34(11) . . ?
Cu12 S26 Cu33 74.52(9) . . ?
C78 S26 Cu1E 114.1(4) . . ?
C78 S26 Cu1G 119.6(3) . . ?
C78 S26 Cu12 118.5(3) . . ?
C78 S26 Cu33 122.5(3) . . ?
Cu1L S27 Cu1E 129.70(13) . . ?
Cu1L S27 Cu23 67.16(10) . . ?
Cu23 S27 Cu1E 68.01(10) . . ?
C153 S27 Cu1E 106.2(4) . . ?
C153 S27 Cu1L 111.6(3) . . ?
C153 S27 Cu23 113.3(4) . . ?
Cu33 S29 Cu27 85.22(10) . . ?
C51 S29 Cu27 120.9(4) . . ?
C51 S29 Cu33 115.3(3) . . ?
Cu1C Cl32 Cu1D 72.68(15) . . ?
Cu1C Cl32 Cu1J 85.63(15) . . ?
Cu1J Cl32 Cu1D 74.30(14) . . ?
Cu1E Cl34 Cu1G 73.26(15) . . ?
Cu17 Cl34 Cu1E 81.19(18) . . ?
Cu17 Cl34 Cu1G 71.16(17) . . ?
C14 P1 Cu22 114.5(3) . . ?
C14 P1 C52 101.9(5) . . ?
C14 P1 C180 102.4(4) . . ?
C52 P1 Cu22 115.9(3) . . ?
C180 P1 Cu22 117.4(3) . . ?
C180 P1 C52 102.6(5) . . ?
C98 P3 Cu1D 115.6(3) . . ?
C98 P3 C100 105.2(5) . . ?
C99 P3 Cu1D 117.0(4) . . ?
C99 P3 C98 102.8(6) . . ?
C99 P3 C100 100.0(5) . . ?
C100 P3 Cu1D 114.3(4) . . ?
C73 P6 Cu1G 116.3(4) . . ?
C73 P6 C225 105.0(5) . . ?
C73 P6 C277 103.3(5) . . ?
C225 P6 Cu1G 113.0(4) . . ?
C225 P6 C277 103.3(5) . . ?
C277 P6 Cu1G 114.6(4) . . ?
C221 P8 Cu1M 115.5(4) . . ?
C221 P8 C433 101.3(6) . . ?
C396 P8 Cu1M 115.3(5) . . ?
C396 P8 C221 103.6(6) . . ?
C396 P8 C433 103.8(7) . . ?
C433 P8 Cu1M 115.5(6) . . ?
C15 C1 S16 109.2(7) . . ?
C15 C1 C176 109.4(9) . . ?
C146 C1 S16 107.1(7) . . ?
C146 C1 C15 111.6(8) . . ?
C146 C1 C176 107.7(9) . . ?
C176 C1 S16 111.9(7) . . ?
C24 C2 S12 109.1(6) . . ?
C75 C2 S12 106.2(7) . . ?
C75 C2 C24 109.2(9) . . ?
C123 C2 S12 110.6(7) . . ?
C123 C2 C24 109.9(8) . . ?
C123 C2 C75 111.7(8) . . ?
C21 C5 C115 109.7(7) . . ?
C70 C6 S14 110.7(8) . . ?
C280 C6 S14 106.7(8) . . ?
C280 C6 C70 110.8(9) . . ?
C280 C6 C336 110.6(9) . . ?
C336 C6 S14 109.3(7) . . ?
C336 C6 C70 108.7(9) . . ?
C34 C9 S5 107.7(7) . . ?
C34 C9 C96 109.6(8) . . ?
C34 C9 C110 109.8(9) . . ?
C96 C9 S5 108.8(8) . . ?
C96 C9 C110 110.3(9) . . ?
C110 C9 S5 110.6(7) . . ?
C68 C10 C149 108.7(9) . . ?
C79 C11 S20 107.4(7) . . ?
C105 C11 S20 112.8(7) . . ?
C105 C11 C79 108.4(10) . . ?
C105 C11 C108 110.9(9) . . ?
C108 C11 S20 107.1(7) . . ?
C108 C11 C79 110.2(9) . . ?
C102 C14 P1 123.9(10) . . ?
C106 C14 P1 118.2(8) . . ?
C106 C14 C102 117.8(10) . . ?
C365 C15 C1 108.1(9) . . ?
C55 C16 C81 110.7(8) . . ?
C55 C16 C88 109.5(9) . . ?
C88 C16 C81 108.8(10) . . ?
C84 C17 C165 107.6(9) . . ?
C93 C18 S1 108.0(7) . . ?
C200 C18 S1 109.1(6) . . ?
C200 C18 C93 110.7(9) . . ?
C200 C18 C317 111.4(9) . . ?
C317 C18 S1 108.6(7) . . ?
C317 C18 C93 108.9(8) . . ?
C139 C19 C63 109.0(9) . . ?
C5 C21 S2 109.6(6) . . ?
C5 C21 C107 109.9(8) . . ?
C101 C21 S2 109.0(7) . . ?
C101 C21 C5 111.7(9) . . ?
C101 C21 C107 108.4(8) . . ?
C107 C21 S2 108.1(7) . . ?
C2 C24 C31 108.2(7) . . ?
C42 C26 C224 107.3(9) . . ?
C123 C26 C42 108.1(8) . . ?
C123 C26 C224 109.8(8) . . ?
C158 C31 C24 110.6(9) . . ?
C224 C31 C24 109.4(9) . . ?
C224 C31 C158 110.4(8) . . ?
C9 C34 C360 110.0(10) . . ?
C84 C35 C91 109.3(9) . . ?
C76 C36 C50 109.2(8) . . ?
C236 C36 C50 110.2(8) . . ?
C236 C36 C76 109.3(8) . . ?
C113 C37 C100 119.1(9) . . ?
C68 C40 C145 110.3(9) . . ?
C97 C41 C63 107.9(8) . . ?
C26 C42 C89 110.6(8) . . ?
C355 C43 C106 116.8(11) . . ?
C341 C46 C51 110.4(8) . . ?
C61 C48 Cl1 119.8(8) . . ?
C113 C48 C61 120.4(10) . . ?
C113 C48 Cl1 119.8(9) . . ?
C69 C50 C36 108.1(8) . . ?
C46 C51 S29 111.0(7) . . ?
C187 C51 S29 113.3(7) . . ?
C187 C51 C46 109.4(9) . . ?
C187 C51 C191 108.2(9) . . ?
C191 C51 S29 106.9(8) . . ?
C191 C51 C46 107.9(8) . . ?
C169 C52 P1 118.3(8) . . ?
C258 C52 P1 123.9(9) . . ?
C258 C52 C169 117.7(11) . . ?
C16 C55 C97 109.8(9) . . ?
C87 C57 C69 111.1(9) . . ?
C124 C61 C48 119.0(9) . . ?
C19 C63 C41 108.0(9) . . ?
C81 C63 C19 110.3(9) . . ?
C81 C63 C41 109.4(9) . . ?
C40 C68 C10 108.2(9) . . ?
C359 C68 C10 109.9(9) . . ?
C359 C68 C40 109.6(11) . . ?
C50 C69 S17 108.5(7) . . ?
C50 C69 C57 110.5(8) . . ?
C50 C69 C140 108.5(8) . . ?
C57 C69 S17 109.6(7) . . ?
C57 C69 C140 110.8(9) . . ?
C140 C69 S17 109.0(7) . . ?
C378 C70 C6 107.0(9) . . ?
C97 C72 C139 108.8(8) . . ?
C358 C73 P6 119.9(9) . . ?
C412 C73 P6 126.4(11) . . ?
C412 C73 C358 113.6(14) . . ?
C2 C75 C89 108.7(9) . . ?
C87 C76 C36 109.9(8) . . ?
C125 C78 S26 111.2(7) . . ?
C125 C78 C174 109.7(8) . . ?
C125 C78 C253 110.2(10) . . ?
C174 C78 S26 108.8(8) . . ?
C174 C78 C253 108.9(8) . . ?
C253 C78 S26 108.1(7) . . ?
C11 C79 C318 108.9(10) . . ?
C63 C81 C16 109.4(8) . . ?
C191 C83 C287 109.0(9) . . ?
C191 C83 C330 108.4(10) . . ?
C287 C83 C330 105.6(11) . . ?
C17 C84 C291 110.8(9) . . ?
C35 C84 C17 109.9(9) . . ?
C35 C84 C291 109.5(9) . . ?
C57 C87 C219 108.5(9) . . ?
C76 C87 C57 108.2(9) . . ?
C76 C87 C219 109.2(9) . . ?
C16 C88 C139 108.6(8) . . ?
C75 C89 C42 109.5(10) . . ?
C158 C89 C42 108.6(10) . . ?
C158 C89 C75 109.0(8) . . ?
C35 C91 C199 110.4(9) . . ?
C175 C91 C35 109.6(9) . . ?
C175 C91 C199 110.0(9) . . ?
C220 C93 C18 107.5(8) . . ?
C9 C96 C166 107.7(9) . . ?
C41 C97 S15 108.2(6) . . ?
C41 C97 C55 111.6(8) . . ?
C41 C97 C72 109.7(9) . . ?
C55 C97 S15 106.2(7) . . ?
C55 C97 C72 110.0(8) . . ?
C72 C97 S15 111.0(6) . . ?
C168 C98 P3 115.6(9) . . ?
C211 C98 P3 125.6(9) . . ?
C211 C98 C168 118.8(11) . . ?
C250 C99 P3 118.0(10) . . ?
C250 C99 C375 116.5(11) . . ?
C375 C99 P3 125.5(10) . . ?
C37 C100 P3 118.8(7) . . ?
C37 C100 C124 120.7(10) . . ?
C124 C100 P3 120.5(9) . . ?
C21 C101 C204 110.5(10) . . ?
C14 C102 C271 118.6(12) . . ?
C11 C105 C133 110.1(9) . . ?
C14 C106 C43 123.0(10) . . ?
C275 C107 C21 109.0(9) . . ?
C11 C108 C383 108.7(10) . . ?
C237 C110 C9 109.1(8) . . ?
C153 C111 C259 108.0(9) . . ?
C37 C113 C48 120.9(11) . . ?
C5 C115 C127 107.1(9) . . ?
C5 C115 C223 109.0(8) . . ?
C223 C115 C127 110.0(9) . . ?
C254 C119 C336 108.7(10) . . ?
C254 C119 C364 112.1(10) . . ?
C364 C119 C336 106.0(9) . . ?
C2 C123 C26 110.5(8) . . ?
C61 C124 C100 119.9(11) . . ?
C78 C125 C345 110.8(9) . . ?
C160 C126 C316 107.9(10) . . ?
C204 C127 C115 110.7(10) . . ?
C190 C132 Cl5 119.8(9) . . ?
C195 C132 C190 119.2(12) . . ?
C195 C132 Cl5 121.0(10) . . ?
C264 C133 C105 109.0(9) . . ?
C264 C133 C377 109.4(10) . . ?
C377 C133 C105 108.5(9) . . ?
C165 C135 C152 106.8(8) . . ?
C289 C136 C308 110.2(10) . . ?
C19 C139 C88 108.6(9) . . ?
C72 C139 C19 109.1(8) . . ?
C72 C139 C88 111.0(10) . . ?
C69 C140 C262 108.2(8) . . ?
C160 C143 C259 109.4(9) . . ?
C40 C145 C171 108.7(9) . . ?
C40 C145 C252 109.9(11) . . ?
C252 C145 C171 108.1(9) . . ?
C1 C146 C167 110.2(9) . . ?
C10 C149 S6 107.5(7) . . ?
C171 C149 S6 106.6(7) . . ?
C171 C149 C10 107.4(8) . . ?
C242 C149 S6 113.4(7) . . ?
C242 C149 C10 110.6(9) . . ?
C242 C149 C171 111.0(10) . . ?
C135 C152 S21 110.9(7) . . ?
C199 C152 S21 108.9(8) . . ?
C199 C152 C135 109.0(8) . . ?
C291 C152 S21 107.5(7) . . ?
C291 C152 C135 109.9(9) . . ?
C291 C152 C199 110.7(9) . . ?
C111 C153 S27 106.2(7) . . ?
C217 C153 S27 111.2(7) . . ?
C217 C153 C111 109.2(8) . . ?
C333 C153 S27 108.2(6) . . ?
C333 C153 C111 111.1(10) . . ?
C333 C153 C217 110.9(9) . . ?
C246 C155 C180 121.2(11) . . ?
C31 C158 C89 109.1(10) . . ?
C126 C160 C143 111.3(10) . . ?
C126 C160 C217 109.9(9) . . ?
C143 C160 C217 108.0(9) . . ?
C17 C165 C135 110.9(8) . . ?
C175 C165 C17 110.2(9) . . ?
C175 C165 C135 110.0(9) . . ?
C398 C166 C96 108.0(9) . . ?
C399 C166 C96 110.3(10) . . ?
C399 C166 C398 112.5(12) . . ?
C306 C167 C146 110.5(10) . . ?
C388 C167 C146 107.9(10) . . ?
C388 C167 C306 110.8(10) . . ?
C349 C168 C98 118.1(11) . . ?
C190 C169 C52 122.6(11) . . ?
C149 C171 C145 108.9(9) . . ?
C178 C174 C78 109.5(10) . . ?
C91 C175 C165 108.8(9) . . ?
C411 C176 C1 108.4(9) . . ?
C174 C178 C235 108.8(9) . . ?
C390 C178 C174 109.4(9) . . ?
C390 C178 C235 112.9(12) . . ?
C155 C180 P1 119.5(8) . . ?
C155 C180 C340 119.3(10) . . ?
C340 C180 P1 121.2(8) . . ?
C361 C185 C225 120.8(13) . . ?
C332 C187 C51 110.9(9) . . ?
C169 C190 C132 119.0(12) . . ?
C51 C191 C83 111.9(10) . . ?
C258 C195 C132 118.8(11) . . ?
C152 C199 C91 108.2(9) . . ?
C18 C200 C308 108.2(9) . . ?
C127 C204 C101 107.8(8) . . ?
C127 C204 C335 111.0(11) . . ?
C335 C204 C101 106.8(10) . . ?
C259 C206 C316 110.1(10) . . ?
C98 C211 C337 122.4(11) . . ?
C360 C215 C237 108.0(10) . . ?
C153 C217 C160 109.3(8) . . ?
C262 C219 C87 111.0(8) . . ?
C93 C220 C389 107.9(9) . . ?
C286 C220 C93 110.2(10) . . ?
C286 C220 C389 110.6(10) . . ?
C343 C221 P8 116.0(10) . . ?
C374 C221 P8 125.1(10) . . ?
C374 C221 C343 118.9(11) . . ?
C275 C223 C115 109.3(9) . . ?
C31 C224 C26 109.6(8) . . ?
C185 C225 P6 117.1(10) . . ?
C423 C225 P6 124.8(8) . . ?
C423 C225 C185 118.1(12) . . ?
C277 C231 C334 124.1(13) . . ?
C178 C235 C295 107.8(9) . . ?
C36 C236 C262 109.9(9) . . ?
C110 C237 C215 106.8(10) . . ?
C110 C237 C398 109.7(10) . . ?
C398 C237 C215 110.6(10) . . ?
C272 C239 S8 106.7(7) . . ?
C296 C239 S8 113.3(8) . . ?
C296 C239 C272 109.8(9) . . ?
C296 C239 C350 108.5(10) . . ?
C350 C239 S8 108.5(7) . . ?
C350 C239 C272 110.0(11) . . ?
C149 C242 C284 110.7(9) . . ?
C155 C246 C270 116.9(12) . . ?
C282 C250 C99 122.2(13) . . ?
C284 C252 C145 111.0(11) . . ?
C295 C253 C78 108.4(9) . . ?
C119 C254 C370 111.4(10) . . ?
C393 C255 C272 105.6(12) . . ?
C409 C255 C272 110.1(10) . . ?
C409 C255 C393 111.1(12) . . ?
C52 C258 C195 122.4(12) . . ?
C143 C259 C111 106.9(9) . . ?
C206 C259 C111 109.6(10) . . ?
C206 C259 C143 111.2(10) . . ?
C425 C261 C396 119.8(14) . . ?
C219 C262 C140 109.5(9) . . ?
C219 C262 C236 109.9(9) . . ?
C236 C262 C140 108.3(8) . . ?
C133 C264 C383 108.1(10) . . ?
C246 C270 Cl11 119.0(10) . . ?
C379 C270 C246 125.0(11) . . ?
C379 C270 Cl11 116.1(10) . . ?
C355 C271 C102 120.4(11) . . ?
C239 C272 C255 109.0(9) . . ?
C107 C275 C223 107.9(9) . . ?
C335 C275 C107 109.9(10) . . ?
C335 C275 C223 110.3(10) . . ?
C231 C277 P6 119.1(9) . . ?
C231 C277 C342 119.6(11) . . ?
C342 C277 P6 121.3(10) . . ?
C6 C280 C370 111.2(11) . . ?
C250 C282 C293 116.0(13) . . ?
C242 C284 C359 109.4(11) . . ?
C252 C284 C242 107.9(11) . . ?
C252 C284 C359 109.3(10) . . ?
C375 C285 C293 119.0(14) . . ?
C220 C286 C289 109.6(9) . . ?
C332 C287 C83 110.3(10) . . ?
C136 C289 C286 110.8(12) . . ?
C136 C289 C317 108.6(9) . . ?
C317 C289 C286 107.9(9) . . ?
C152 C291 C84 108.8(8) . . ?
C282 C293 Cl18 115.8(13) . . ?
C285 C293 C282 123.7(13) . . ?
C285 C293 Cl18 120.4(12) . . ?
C253 C295 C235 108.5(12) . . ?
C400 C295 C235 111.1(11) . . ?
C400 C295 C253 108.7(12) . . ?
C239 C296 C435 110.8(11) . . ?
C167 C306 C365 107.4(9) . . ?
C136 C308 C200 108.9(11) . . ?
C389 C308 C136 110.8(11) . . ?
C389 C308 C200 107.4(10) . . ?
C334 C310 Cl14 116.3(13) . . ?
C401 C310 C334 123.2(12) . . ?
C401 C310 Cl14 120.4(12) . . ?
C337 C315 Cl8 118.6(11) . . ?
C349 C315 C337 120.5(13) . . ?
C349 C315 Cl8 120.9(10) . . ?
C206 C316 C126 111.1(9) . . ?
C206 C316 C333 109.9(10) . . ?
C333 C316 C126 108.9(9) . . ?
C18 C317 C289 110.0(10) . . ?
C321 C318 C79 109.5(12) . . ?
C377 C318 C79 109.2(10) . . ?
C377 C318 C321 108.5(11) . . ?
C383 C321 C318 110.4(10) . . ?
C341 C330 C83 110.6(9) . . ?
C187 C332 C287 111.0(12) . . ?
C187 C332 C338 111.0(10) . . ?
C338 C332 C287 107.0(9) . . ?
C153 C333 C316 107.7(9) . . ?
C231 C334 C310 113.8(15) . . ?
C204 C335 C275 111.3(9) . . ?
C6 C336 C119 108.2(9) . . ?
C211 C337 C315 118.5(12) . . ?
C332 C338 C341 109.0(10) . . ?
C180 C340 C379 120.3(11) . . ?
C46 C341 C330 111.0(10) . . ?
C46 C341 C338 109.2(9) . . ?
C330 C341 C338 109.2(9) . . ?
C401 C342 C277 119.1(14) . . ?
C418 C343 C221 119.7(12) . . ?
C125 C345 C390 108.5(11) . . ?
C125 C345 C400 107.8(10) . . ?
C400 C345 C390 109.3(10) . . ?
C315 C349 C168 121.6(12) . . ?
C239 C350 C367 110.6(10) . . ?
C361 C354 Cl7 118.3(9) . . ?
C361 C354 C376 121.5(13) . . ?
C376 C354 Cl7 120.2(13) . . ?
C43 C355 Cl3 119.0(11) . . ?
C271 C355 C43 123.4(11) . . ?
C271 C355 Cl3 117.5(10) . . ?
C439 C358 C73 125.0(14) . . ?
C68 C359 C284 110.6(10) . . ?
C34 C360 C215 109.2(9) . . ?
C34 C360 C399 108.9(10) . . ?
C399 C360 C215 111.4(10) . . ?
C185 C361 C354 118.5(10) . . ?
C378 C364 C119 110.2(10) . . ?
C15 C365 C306 111.3(10) . . ?
C406 C365 C15 111.1(9) . . ?
C406 C365 C306 108.0(10) . . ?
C350 C367 C414 105.3(15) . . ?
C409 C367 C350 113.6(13) . . ?
C409 C367 C414 106.7(12) . . ?
C254 C370 C280 107.2(11) . . ?
C254 C370 C371 110.4(11) . . ?
C280 C370 C371 106.7(11) . . ?
C378 C371 C370 109.3(10) . . ?
C221 C374 C426 123.3(12) . . ?
C285 C375 C99 122.6(14) . . ?
C423 C376 C354 117.8(14) . . ?
C318 C377 C133 111.8(11) . . ?
C364 C378 C70 110.1(10) . . ?
C371 C378 C70 111.1(12) . . ?
C371 C378 C364 110.4(11) . . ?
C270 C379 C340 117.3(11) . . ?
C108 C383 C264 107.5(9) . . ?
C321 C383 C108 110.9(11) . . ?
C321 C383 C264 110.3(12) . . ?
C167 C388 C411 109.8(10) . . ?
C308 C389 C220 110.7(11) . . ?
C178 C390 C345 109.0(9) . . ?
C435 C393 C255 110.8(11) . . ?
C261 C396 P8 116.4(11) . . ?
C444 C396 P8 123.3(12) . . ?
C444 C396 C261 120.2(14) . . ?
C166 C398 C237 110.1(10) . . ?
C166 C399 C360 108.2(9) . . ?
C295 C400 C345 111.1(12) . . ?
C310 C401 C342 120.0(13) . . ?
C365 C406 C411 109.7(10) . . ?
C255 C409 C367 110.7(13) . . ?
C176 C411 C388 109.6(11) . . ?
C176 C411 C406 110.3(10) . . ?
C388 C411 C406 108.7(10) . . ?
C73 C412 C445 124.7(14) . . ?
C435 C414 C367 110.9(12) . . ?
C433 C415 C436 121.4(14) . . ?
C343 C418 C442 121.1(12) . . ?
C376 C423 C225 123.2(12) . . ?
C451 C425 C261 116.9(16) . . ?
C374 C426 C442 118.2(13) . . ?
C436 C427 Cl21 119.8(14) . . ?
C443 C427 Cl21 119.9(15) . . ?
C443 C427 C436 120.3(16) . . ?
C433 C432 C443 119.8(16) . . ?
C415 C433 P8 118.6(11) . . ?
C415 C433 C432 118.7(14) . . ?
C432 C433 P8 122.6(13) . . ?
C296 C435 C414 107.3(14) . . ?
C393 C435 C296 111.1(15) . . ?
C393 C435 C414 108.1(12) . . ?
C427 C436 C415 118.5(15) . . ?
C358 C439 C440 119.2(17) . . ?
C439 C440 Cl17 120.7(14) . . ?
C439 C440 C445 118.6(16) . . ?
C445 C440 Cl17 120.6(12) . . ?
C418 C442 C426 118.7(12) . . ?
C418 C442 Cl13 121.1(10) . . ?
C426 C442 Cl13 120.0(11) . . ?
C427 C443 C432 121.1(17) . . ?
C455 C444 C396 119.9(17) . . ?
C412 C445 C440 118.3(14) . . ?
C425 C451 Cl23 117.2(16) . . ?
C455 C451 C425 125.5(17) . . ?
C455 C451 Cl23 117.2(16) . . ?
C451 C455 C444 117.8(18) . . ?
F28 P9 F32 87.7(12) . . ?
F28 P9 F35 89.7(17) . . ?
F30 P9 F28 93.4(17) . . ?
F30 P9 F31 92.3(17) . . ?
F30 P9 F32 85.7(15) . . ?
F30 P9 F34 93.8(13) . . ?
F30 P9 F35 176.8(19) . . ?
F31 P9 F28 173.8(18) . . ?
F31 P9 F32 95.1(15) . . ?
F31 P9 F34 86.8(13) . . ?
F31 P9 F35 84.6(14) . . ?
F34 P9 F28 90.4(14) . . ?
F34 P9 F32 178.0(14) . . ?
F34 P9 F35 85.6(16) . . ?
F35 P9 F32 95.0(15) . . ?
C441 O1 C437 115.5(18) . . ?
O1 C437 C457 122(2) . . ?
O1 C441 C461 118.0(19) . . ?
Cu01 Cu4 Cu2 117.07(7) . . ?
Cu01 Cu4 Cu02 55.58(5) . . ?
Cu01 Cu4 Cu03 59.88(5) . . ?
Cu01 Cu4 Cu7 85.64(6) . . ?
Cu01 Cu4 Cu9 59.10(5) . . ?
Cu01 Cu4 Cu13 172.43(7) . . ?
Cu2 Cu4 Cu7 61.56(5) . . ?
Cu2 Cu4 Cu9 88.17(6) . . ?
Cu02 Cu4 Cu2 61.57(5) . . ?
Cu02 Cu4 Cu03 88.50(6) . . ?
Cu02 Cu4 Cu7 61.50(5) . . ?
Cu02 Cu4 Cu9 54.99(5) . . ?
Cu03 Cu4 Cu2 117.71(6) . . ?
Cu03 Cu4 Cu7 56.14(5) . . ?
Cu03 Cu4 Cu9 118.94(7) . . ?
Cu7 Cu4 Cu9 116.49(7) . . ?
Cu12 Cu4 Cu01 118.19(7) . . ?
Cu12 Cu4 Cu2 56.19(5) . . ?
Cu12 Cu4 Cu02 85.06(6) . . ?
Cu12 Cu4 Cu03 172.84(7) . . ?
Cu12 Cu4 Cu7 117.60(6) . . ?
Cu12 Cu4 Cu9 59.31(5) . . ?
Cu12 Cu4 Cu13 60.77(5) . . ?
Cu12 Cu4 Cu14 120.52(7) . . ?
Cu12 Cu4 Cu23 67.62(5) . . ?
Cu13 Cu4 Cu2 55.67(5) . . ?
Cu13 Cu4 Cu02 117.23(6) . . ?
Cu13 Cu4 Cu03 120.10(7) . . ?
Cu13 Cu4 Cu7 88.47(6) . . ?
Cu13 Cu4 Cu9 120.01(7) . . ?
Cu14 Cu4 Cu01 119.53(7) . . ?
Cu14 Cu4 Cu2 85.45(5) . . ?
Cu14 Cu4 Cu02 116.92(6) . . ?
Cu14 Cu4 Cu03 60.03(5) . . ?
Cu14 Cu4 Cu7 55.51(5) . . ?
Cu14 Cu4 Cu9 171.63(7) . . ?
Cu14 Cu4 Cu13 60.09(5) . . ?
Cu14 Cu4 Cu23 91.12(7) . . ?
Cu19 Cu4 Cu01 67.35(6) . . ?
Cu19 Cu4 Cu2 144.76(7) . . ?
Cu19 Cu4 Cu02 110.40(7) . . ?
Cu19 Cu4 Cu03 95.17(6) . . ?
Cu19 Cu4 Cu7 148.69(7) . . ?
Cu19 Cu4 Cu9 63.46(5) . . ?
Cu19 Cu4 Cu12 90.02(6) . . ?
Cu19 Cu4 Cu13 119.59(7) . . ?
Cu19 Cu4 Cu14 124.44(7) . . ?
Cu19 Cu4 Cu23 56.79(5) . . ?
Cu19 Cu4 Cu29 57.27(5) . . ?
Cu23 Cu4 Cu01 124.03(6) . . ?
Cu23 Cu4 Cu2 110.49(7) . . ?
Cu23 Cu4 Cu02 148.58(7) . . ?
Cu23 Cu4 Cu03 119.43(7) . . ?
Cu23 Cu4 Cu7 145.03(8) . . ?
Cu23 Cu4 Cu9 96.19(6) . . ?
Cu23 Cu4 Cu13 63.15(5) . . ?
Cu29 Cu4 Cu01 91.56(6) . . ?
Cu29 Cu4 Cu2 148.09(8) . . ?
Cu29 Cu4 Cu02 145.47(7) . . ?
Cu29 Cu4 Cu03 63.18(5) . . ?
Cu29 Cu4 Cu7 110.54(6) . . ?
Cu29 Cu4 Cu9 120.38(6) . . ?
Cu29 Cu4 Cu12 123.95(7) . . ?
Cu29 Cu4 Cu13 94.97(7) . . ?
Cu29 Cu4 Cu14 67.26(5) . . ?
Cu29 Cu4 Cu23 56.48(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 S5 C9 C34 -147.1(5) . . . . ?
Cu01 S5 C9 C96 94.1(7) . . . . ?
Cu01 S5 C9 C110 -27.2(9) . . . . ?
Cu1C S5 C9 C34 134.5(6) . . . . ?
Cu1C S5 C9 C96 15.8(8) . . . . ?
Cu1C S5 C9 C110 -105.5(7) . . . . ?
Cu1C S20 C11 C79 176.2(7) . . . . ?
Cu1C S20 C11 C105 -64.4(8) . . . . ?
Cu1C S20 C11 C108 57.9(8) . . . . ?
Cu1D S5 C9 C34 50.2(7) . . . . ?
Cu1D S5 C9 C96 -68.5(8) . . . . ?
Cu1D S5 C9 C110 170.2(6) . . . . ?
Cu1D S15 C97 C41 49.1(8) . . . . ?
Cu1D S15 C97 C55 -70.8(7) . . . . ?
Cu1D S15 C97 C72 169.6(6) . . . . ?
Cu1D P3 C98 C168 40.6(10) . . . . ?
Cu1D P3 C98 C211 -138.3(9) . . . . ?
Cu1D P3 C99 C250 52.3(9) . . . . ?
Cu1D P3 C99 C375 -128.8(8) . . . . ?
Cu1D P3 C100 C37 23.3(10) . . . . ?
Cu1D P3 C100 C124 -155.4(8) . . . . ?
Cu1E S26 C78 C125 22.2(8) . . . . ?
Cu1E S26 C78 C174 143.1(6) . . . . ?
Cu1E S26 C78 C253 -98.9(8) . . . . ?
Cu1E S27 C153 C111 56.0(8) . . . . ?
Cu1E S27 C153 C217 -62.7(8) . . . . ?
Cu1E S27 C153 C333 175.3(7) . . . . ?
Cu1G S26 C78 C125 -64.0(9) . . . . ?
Cu1G S26 C78 C174 56.9(7) . . . . ?
Cu1G S26 C78 C253 175.0(7) . . . . ?
Cu1G P6 C73 C358 47.5(13) . . . . ?
Cu1G P6 C73 C412 -130.8(12) . . . . ?
Cu1G P6 C225 C185 28.6(11) . . . . ?
Cu1G P6 C225 C423 -150.0(11) . . . . ?
Cu1G P6 C277 C231 14.3(11) . . . . ?
Cu1G P6 C277 C342 -167.3(9) . . . . ?
Cu1J S15 C97 C41 -41.7(8) . . . . ?
Cu1J S15 C97 C55 -161.7(5) . . . . ?
Cu1J S15 C97 C72 78.8(7) . . . . ?
Cu1J S21 C152 C135 80.4(8) . . . . ?
Cu1J S21 C152 C199 -39.5(8) . . . . ?
Cu1J S21 C152 C291 -159.4(6) . . . . ?
Cu1L S8 C239 C272 -155.9(7) . . . . ?
Cu1L S8 C239 C296 83.2(9) . . . . ?
Cu1L S8 C239 C350 -37.4(10) . . . . ?
Cu1L S27 C153 C111 -158.0(7) . . . . ?
Cu1L S27 C153 C217 83.4(8) . . . . ?
Cu1L S27 C153 C333 -38.6(8) . . . . ?
Cu1M S8 C239 C272 -67.3(8) . . . . ?
Cu1M S8 C239 C296 171.7(8) . . . . ?
Cu1M S8 C239 C350 51.2(9) . . . . ?
Cu1M S12 C2 C24 -71.8(8) . . . . ?
Cu1M S12 C2 C75 45.9(7) . . . . ?
Cu1M S12 C2 C123 167.3(5) . . . . ?
Cu1M P8 C221 C343 55.3(10) . . . . ?
Cu1M P8 C221 C374 -126.0(11) . . . . ?
Cu1M P8 C396 C261 38.7(11) . . . . ?
Cu1M P8 C396 C444 -139.2(12) . . . . ?
Cu1M P8 C433 C415 21.3(16) . . . . ?
Cu1M P8 C433 C432 -156.3(14) . . . . ?
Cu2 S1 C18 C93 -125.5(7) . . . . ?
Cu2 S1 C18 C200 -5.1(8) . . . . ?
Cu2 S1 C18 C317 116.5(6) . . . . ?
Cu02 S17 C69 C50 -125.8(6) . . . . ?
Cu02 S17 C69 C57 -5.1(8) . . . . ?
Cu02 S17 C69 C140 116.3(6) . . . . ?
Cu03 S15 C97 C41 -129.8(6) . . . . ?
Cu03 S15 C97 C55 110.2(6) . . . . ?
Cu03 S15 C97 C72 -9.4(9) . . . . ?
Cu7 S2 C21 C5 0.4(8) . . . . ?
Cu7 S2 C21 C101 -122.1(6) . . . . ?
Cu7 S2 C21 C107 120.3(6) . . . . ?
Cu10 S1 C18 C93 -48.9(8) . . . . ?
Cu10 S1 C18 C200 71.5(7) . . . . ?
Cu10 S1 C18 C317 -166.9(6) . . . . ?
Cu10 S2 C21 C5 -80.4(7) . . . . ?
Cu10 S2 C21 C101 157.0(6) . . . . ?
Cu10 S2 C21 C107 39.4(8) . . . . ?
Cu10 S6 C149 C10 -63.9(8) . . . . ?
Cu10 S6 C149 C171 -178.9(5) . . . . ?
Cu10 S6 C149 C242 58.7(10) . . . . ?
Cu11 S2 C21 C5 71.8(7) . . . . ?
Cu11 S2 C21 C101 -50.8(7) . . . . ?
Cu11 S2 C21 C107 -168.4(6) . . . . ?
Cu11 S16 C1 C15 -61.5(8) . . . . ?
Cu11 S16 C1 C146 177.5(5) . . . . ?
Cu11 S16 C1 C176 59.7(8) . . . . ?
Cu11 S17 C69 C50 161.0(5) . . . . ?
Cu11 S17 C69 C57 -78.3(7) . . . . ?
Cu11 S17 C69 C140 43.0(7) . . . . ?
Cu12 S26 C78 C125 101.8(7) . . . . ?
Cu12 S26 C78 C174 -137.2(5) . . . . ?
Cu12 S26 C78 C253 -19.2(9) . . . . ?
Cu13 S8 C239 C272 117.8(8) . . . . ?
Cu13 S8 C239 C296 -3.1(10) . . . . ?
Cu13 S8 C239 C350 -123.7(8) . . . . ?
Cu14 S12 C2 C24 91.4(7) . . . . ?
Cu14 S12 C2 C75 -150.9(6) . . . . ?
Cu14 S12 C2 C123 -29.5(7) . . . . ?
Cu15 S5 C9 C34 -59.7(7) . . . . ?
Cu15 S5 C9 C96 -178.4(6) . . . . ?
Cu15 S5 C9 C110 60.3(9) . . . . ?
Cu15 S15 C97 C41 146.7(6) . . . . ?
Cu15 S15 C97 C55 26.8(7) . . . . ?
Cu15 S15 C97 C72 -92.8(7) . . . . ?
Cu15 S16 C1 C15 -165.2(6) . . . . ?
Cu15 S16 C1 C146 73.9(7) . . . . ?
Cu15 S16 C1 C176 -43.9(8) . . . . ?
Cu16 S12 C2 C24 12.8(9) . . . . ?
Cu16 S12 C2 C75 130.5(6) . . . . ?
Cu16 S12 C2 C123 -108.1(6) . . . . ?
Cu16 S21 C152 C135 -66.3(8) . . . . ?
Cu16 S21 C152 C199 173.7(6) . . . . ?
Cu16 S21 C152 C291 53.8(8) . . . . ?
Cu17 S20 C11 C79 -40.3(9) . . . . ?
Cu17 S20 C11 C105 79.1(8) . . . . ?
Cu17 S20 C11 C108 -158.7(7) . . . . ?
Cu19 S20 C11 C79 -112.5(8) . . . . ?
Cu19 S20 C11 C105 6.9(9) . . . . ?
Cu19 S20 C11 C108 129.1(7) . . . . ?
Cu22 S1 C18 C93 53.6(8) . . . . ?
Cu22 S1 C18 C200 174.0(6) . . . . ?
Cu22 S1 C18 C317 -64.4(7) . . . . ?
Cu22 S2 C21 C5 166.2(6) . . . . ?
Cu22 S2 C21 C101 43.6(8) . . . . ?
Cu22 S2 C21 C107 -74.0(8) . . . . ?
Cu22 S17 C69 C50 57.2(8) . . . . ?
Cu22 S17 C69 C57 177.9(5) . . . . ?
Cu22 S17 C69 C140 -60.8(7) . . . . ?
Cu22 P1 C14 C102 -134.1(8) . . . . ?
Cu22 P1 C14 C106 45.0(8) . . . . ?
Cu22 P1 C52 C169 53.8(9) . . . . ?
Cu22 P1 C52 C258 -121.4(9) . . . . ?
Cu22 P1 C180 C155 40.2(11) . . . . ?
Cu22 P1 C180 C340 -140.4(9) . . . . ?
Cu23 S27 C153 C111 128.5(7) . . . . ?
Cu23 S27 C153 C217 9.9(8) . . . . ?
Cu23 S27 C153 C333 -112.1(7) . . . . ?
Cu27 S1 C18 C93 158.7(6) . . . . ?
Cu27 S1 C18 C200 -80.9(7) . . . . ?
Cu27 S1 C18 C317 40.7(7) . . . . ?
Cu27 S17 C69 C50 -51.8(7) . . . . ?
Cu27 S17 C69 C57 68.8(7) . . . . ?
Cu27 S17 C69 C140 -169.8(5) . . . . ?
Cu27 S29 C51 C46 55.2(8) . . . . ?
Cu27 S29 C51 C187 -68.2(8) . . . . ?
Cu27 S29 C51 C191 172.7(5) . . . . ?
Cu29 S21 C152 C135 6.3(9) . . . . ?
Cu29 S21 C152 C199 -113.6(7) . . . . ?
Cu29 S21 C152 C291 126.5(7) . . . . ?
Cu33 S26 C78 C125 -168.9(6) . . . . ?
Cu33 S26 C78 C174 -48.0(7) . . . . ?
Cu33 S26 C78 C253 70.0(9) . . . . ?
Cu33 S29 C51 C46 155.4(6) . . . . ?
Cu33 S29 C51 C187 31.9(8) . . . . ?
Cu33 S29 C51 C191 -87.2(7) . . . . ?
Cu35 S6 C149 C10 -158.7(6) . . . . ?
Cu35 S6 C149 C171 86.4(7) . . . . ?
Cu35 S6 C149 C242 -36.0(10) . . . . ?
Cu35 S8 C239 C272 32.6(9) . . . . ?
Cu35 S8 C239 C296 -88.4(9) . . . . ?
Cu35 S8 C239 C350 151.1(8) . . . . ?
Cu35 S12 C2 C24 177.4(6) . . . . ?
Cu35 S12 C2 C75 -64.9(7) . . . . ?
Cu35 S12 C2 C123 56.5(7) . . . . ?
S1 C18 C93 C220 -178.5(8) . . . . ?
S1 C18 C200 C308 178.9(8) . . . . ?
S1 C18 C317 C289 179.4(7) . . . . ?
S2 C21 C101 C204 179.8(7) . . . . ?
S2 C21 C107 C275 178.8(8) . . . . ?
S5 C9 C34 C360 179.7(7) . . . . ?
S5 C9 C96 C166 176.9(8) . . . . ?
S5 C9 C110 C237 -179.9(8) . . . . ?
S6 C149 C171 C145 177.7(7) . . . . ?
S6 C149 C242 C284 179.9(9) . . . . ?
S8 C239 C272 C255 176.0(9) . . . . ?
S8 C239 C296 C435 177.0(12) . . . . ?
S8 C239 C350 C367 -172.3(11) . . . . ?
S12 C2 C24 C31 176.6(7) . . . . ?
S12 C2 C75 C89 -179.9(7) . . . . ?
S12 C2 C123 C26 -179.1(6) . . . . ?
S14 C6 C70 C378 -177.4(8) . . . . ?
S14 C6 C280 C370 -178.6(8) . . . . ?
S14 C6 C336 C119 174.5(7) . . . . ?
S16 C1 C15 C365 -176.5(7) . . . . ?
S16 C1 C146 C167 177.9(8) . . . . ?
S16 C1 C176 C411 177.9(7) . . . . ?
S17 C69 C140 C262 -178.3(6) . . . . ?
S20 C11 C79 C318 -176.3(9) . . . . ?
S20 C11 C105 C133 179.2(7) . . . . ?
S20 C11 C108 C383 175.9(8) . . . . ?
S21 C152 C199 C91 -177.3(7) . . . . ?
S21 C152 C291 C84 178.8(7) . . . . ?
S26 C78 C125 C345 179.7(8) . . . . ?
S26 C78 C174 C178 178.7(7) . . . . ?
S26 C78 C253 C295 -178.7(10) . . . . ?
S27 C153 C217 C160 179.4(7) . . . . ?
S27 C153 C333 C316 -176.8(8) . . . . ?
S29 C51 C187 C332 -178.9(8) . . . . ?
S29 C51 C191 C83 -178.0(7) . . . . ?
P1 C14 C102 C271 178.8(8) . . . . ?
P1 C14 C106 C43 -178.2(7) . . . . ?
P1 C52 C169 C190 179.7(10) . . . . ?
P1 C52 C258 C195 177.6(11) . . . . ?
P1 C180 C340 C379 -179.9(10) . . . . ?
P3 C98 C168 C349 178.9(9) . . . . ?
P3 C98 C211 C337 -178.1(10) . . . . ?
P3 C99 C250 C282 176.7(10) . . . . ?
P3 C99 C375 C285 -175.2(10) . . . . ?
P3 C100 C124 C61 177.6(9) . . . . ?
P6 C73 C358 C439 175.2(16) . . . . ?
P6 C73 C412 C445 -173.1(15) . . . . ?
P6 C225 C423 C376 176.8(13) . . . . ?
P6 C277 C342 C401 -175.5(11) . . . . ?
P8 C221 C343 C418 179.3(10) . . . . ?
P8 C221 C374 C426 -179.0(12) . . . . ?
P8 C396 C444 C455 177.1(14) . . . . ?
Cl7 C354 C361 C185 177.7(10) . . . . ?
Cl7 C354 C376 C423 -178.5(12) . . . . ?
Cl17 C440 C445 C412 -178.6(15) . . . . ?
Cl21 C427 C436 C415 -178.0(13) . . . . ?
Cl21 C427 C443 C432 175.5(16) . . . . ?
C1 C15 C365 C306 59.7(11) . . . . ?
C1 C15 C365 C406 -60.8(12) . . . . ?
C1 C146 C167 C306 -59.0(12) . . . . ?
C1 C146 C167 C388 62.3(12) . . . . ?
C1 C176 C411 C388 -60.6(12) . . . . ?
C1 C176 C411 C406 59.0(12) . . . . ?
C2 C24 C31 C158 -60.2(11) . . . . ?
C2 C24 C31 C224 61.7(11) . . . . ?
C2 C75 C89 C42 -57.2(11) . . . . ?
C2 C75 C89 C158 61.4(12) . . . . ?
C5 C21 C101 C204 58.5(11) . . . . ?
C5 C21 C107 C275 -61.6(12) . . . . ?
C5 C115 C127 C204 -61.9(11) . . . . ?
C5 C115 C223 C275 60.5(12) . . . . ?
C6 C70 C378 C364 -61.1(13) . . . . ?
C6 C70 C378 C371 61.5(13) . . . . ?
C6 C280 C370 C254 59.9(13) . . . . ?
C6 C280 C370 C371 -58.4(13) . . . . ?
C9 C34 C360 C215 -60.2(12) . . . . ?
C9 C34 C360 C399 61.6(11) . . . . ?
C9 C96 C166 C398 62.9(13) . . . . ?
C9 C96 C166 C399 -60.5(12) . . . . ?
C9 C110 C237 C215 62.7(12) . . . . ?
C9 C110 C237 C398 -57.2(12) . . . . ?
C10 C68 C359 C284 59.4(14) . . . . ?
C10 C149 C171 C145 62.6(11) . . . . ?
C10 C149 C242 C284 -59.1(14) . . . . ?
C11 C79 C318 C321 58.9(14) . . . . ?
C11 C79 C318 C377 -59.7(15) . . . . ?
C11 C105 C133 C264 -59.7(12) . . . . ?
C11 C105 C133 C377 59.4(12) . . . . ?
C11 C108 C383 C264 61.7(14) . . . . ?
C11 C108 C383 C321 -58.9(14) . . . . ?
C14 P1 C52 C169 -71.2(9) . . . . ?
C14 P1 C52 C258 113.6(10) . . . . ?
C14 P1 C180 C155 166.5(9) . . . . ?
C14 P1 C180 C340 -14.1(11) . . . . ?
C14 C102 C271 C355 0.3(17) . . . . ?
C15 C1 C146 C167 58.4(12) . . . . ?
C15 C1 C176 C411 -60.9(11) . . . . ?
C15 C365 C406 C411 59.3(12) . . . . ?
C16 C55 C97 S15 177.6(7) . . . . ?
C16 C55 C97 C41 59.9(11) . . . . ?
C16 C55 C97 C72 -62.2(10) . . . . ?
C16 C88 C139 C19 -62.3(11) . . . . ?
C16 C88 C139 C72 57.7(10) . . . . ?
C17 C84 C291 C152 61.2(12) . . . . ?
C17 C165 C175 C91 60.5(11) . . . . ?
C18 C93 C220 C286 61.3(12) . . . . ?
C18 C93 C220 C389 -59.5(13) . . . . ?
C18 C200 C308 C136 -58.7(12) . . . . ?
C18 C200 C308 C389 61.5(14) . . . . ?
C19 C63 C81 C16 59.6(11) . . . . ?
C21 C5 C115 C127 59.7(11) . . . . ?
C21 C5 C115 C223 -59.3(12) . . . . ?
C21 C101 C204 C127 -57.8(13) . . . . ?
C21 C101 C204 C335 61.6(11) . . . . ?
C21 C107 C275 C223 61.7(13) . . . . ?
C21 C107 C275 C335 -58.6(11) . . . . ?
C24 C2 C75 C89 -62.3(11) . . . . ?
C24 C2 C123 C26 60.3(10) . . . . ?
C24 C31 C158 C89 60.0(11) . . . . ?
C24 C31 C224 C26 -59.7(10) . . . . ?
C26 C42 C89 C75 58.9(11) . . . . ?
C26 C42 C89 C158 -60.0(11) . . . . ?
C34 C9 C96 C166 59.4(12) . . . . ?
C34 C9 C110 C237 -61.2(12) . . . . ?
C34 C360 C399 C166 -61.0(13) . . . . ?
C35 C84 C291 C152 -60.2(12) . . . . ?
C35 C91 C175 C165 -59.9(11) . . . . ?
C35 C91 C199 C152 59.2(12) . . . . ?
C36 C50 C69 S17 179.1(6) . . . . ?
C36 C50 C69 C57 59.0(11) . . . . ?
C36 C50 C69 C140 -62.6(10) . . . . ?
C36 C76 C87 C57 -60.0(11) . . . . ?
C36 C76 C87 C219 57.8(12) . . . . ?
C36 C236 C262 C140 59.8(11) . . . . ?
C36 C236 C262 C219 -59.8(12) . . . . ?
C37 C100 C124 C61 -1.1(17) . . . . ?
C40 C68 C359 C284 -59.5(12) . . . . ?
C40 C145 C171 C149 -61.5(12) . . . . ?
C40 C145 C252 C284 57.6(12) . . . . ?
C41 C63 C81 C16 -59.1(10) . . . . ?
C42 C26 C123 C2 59.4(10) . . . . ?
C42 C26 C224 C31 -60.4(10) . . . . ?
C42 C89 C158 C31 59.1(11) . . . . ?
C46 C51 C187 C332 56.8(11) . . . . ?
C46 C51 C191 C83 -58.6(12) . . . . ?
C48 C61 C124 C100 -1.0(17) . . . . ?
C50 C36 C76 C87 60.7(11) . . . . ?
C50 C36 C236 C262 -59.9(10) . . . . ?
C50 C69 C140 C262 63.7(10) . . . . ?
C51 C46 C341 C330 -60.9(12) . . . . ?
C51 C46 C341 C338 59.6(11) . . . . ?
C51 C187 C332 C287 60.1(12) . . . . ?
C51 C187 C332 C338 -58.8(13) . . . . ?
C52 P1 C14 C102 -8.2(10) . . . . ?
C52 P1 C14 C106 171.0(7) . . . . ?
C52 P1 C180 C155 -88.1(10) . . . . ?
C52 P1 C180 C340 91.3(10) . . . . ?
C52 C169 C190 C132 2(2) . . . . ?
C55 C16 C81 C63 59.1(12) . . . . ?
C55 C16 C88 C139 -58.8(11) . . . . ?
C57 C69 C140 C262 -57.7(11) . . . . ?
C57 C87 C219 C262 59.9(11) . . . . ?
C61 C48 C113 C37 -0.5(15) . . . . ?
C63 C19 C139 C72 -61.2(12) . . . . ?
C63 C19 C139 C88 59.9(11) . . . . ?
C63 C41 C97 S15 -176.0(7) . . . . ?
C63 C41 C97 C55 -59.5(11) . . . . ?
C63 C41 C97 C72 62.7(11) . . . . ?
C68 C10 C149 S6 -177.7(8) . . . . ?
C68 C10 C149 C171 -63.3(11) . . . . ?
C68 C10 C149 C242 57.9(12) . . . . ?
C68 C40 C145 C171 60.5(12) . . . . ?
C68 C40 C145 C252 -57.6(12) . . . . ?
C69 C57 C87 C76 59.7(11) . . . . ?
C69 C57 C87 C219 -58.5(11) . . . . ?
C69 C140 C262 C219 58.3(10) . . . . ?
C69 C140 C262 C236 -61.5(10) . . . . ?
C70 C6 C280 C370 60.8(13) . . . . ?
C70 C6 C336 C119 -64.5(11) . . . . ?
C73 P6 C225 C185 -99.1(10) . . . . ?
C73 P6 C225 C423 82.3(13) . . . . ?
C73 P6 C277 C231 141.7(10) . . . . ?
C73 P6 C277 C342 -39.8(11) . . . . ?
C73 C358 C439 C440 3(3) . . . . ?
C73 C412 C445 C440 -8(3) . . . . ?
C75 C2 C24 C31 60.9(11) . . . . ?
C75 C2 C123 C26 -61.1(10) . . . . ?
C75 C89 C158 C31 -60.1(13) . . . . ?
C76 C36 C50 C69 -59.2(10) . . . . ?
C76 C36 C236 C262 60.2(11) . . . . ?
C76 C87 C219 C262 -57.7(12) . . . . ?
C78 C125 C345 C390 -59.0(13) . . . . ?
C78 C125 C345 C400 59.3(14) . . . . ?
C78 C174 C178 C235 -62.6(12) . . . . ?
C78 C174 C178 C390 61.2(12) . . . . ?
C78 C253 C295 C235 61.7(14) . . . . ?
C78 C253 C295 C400 -59.2(15) . . . . ?
C79 C11 C105 C133 -62.0(11) . . . . ?
C79 C11 C108 C383 59.3(13) . . . . ?
C79 C318 C321 C383 -59.0(15) . . . . ?
C79 C318 C377 C133 58.8(14) . . . . ?
C81 C16 C55 C97 -58.2(11) . . . . ?
C81 C16 C88 C139 62.4(11) . . . . ?
C83 C287 C332 C187 -56.7(13) . . . . ?
C83 C287 C332 C338 64.5(14) . . . . ?
C83 C330 C341 C46 59.3(13) . . . . ?
C83 C330 C341 C338 -61.2(13) . . . . ?
C84 C17 C165 C135 61.7(11) . . . . ?
C84 C17 C165 C175 -60.4(10) . . . . ?
C84 C35 C91 C175 60.6(10) . . . . ?
C84 C35 C91 C199 -60.7(11) . . . . ?
C87 C57 C69 S17 179.8(7) . . . . ?
C87 C57 C69 C50 -60.7(12) . . . . ?
C87 C57 C69 C140 59.5(12) . . . . ?
C87 C219 C262 C140 -60.5(12) . . . . ?
C87 C219 C262 C236 58.4(12) . . . . ?
C88 C16 C55 C97 61.8(11) . . . . ?
C88 C16 C81 C63 -61.3(11) . . . . ?
C91 C35 C84 C17 -61.4(11) . . . . ?
C91 C35 C84 C291 60.5(11) . . . . ?
C93 C18 C200 C308 -62.3(11) . . . . ?
C93 C18 C317 C289 62.0(12) . . . . ?
C93 C220 C286 C289 -61.8(13) . . . . ?
C93 C220 C389 C308 62.8(14) . . . . ?
C96 C9 C34 C360 -62.0(11) . . . . ?
C96 C9 C110 C237 59.7(12) . . . . ?
C96 C166 C398 C237 -62.3(14) . . . . ?
C96 C166 C399 C360 60.7(13) . . . . ?
C97 C41 C63 C19 -60.8(11) . . . . ?
C97 C41 C63 C81 59.3(11) . . . . ?
C97 C72 C139 C19 61.8(12) . . . . ?
C97 C72 C139 C88 -57.8(10) . . . . ?
C98 P3 C99 C250 -179.8(8) . . . . ?
C98 P3 C99 C375 -0.9(10) . . . . ?
C98 P3 C100 C37 -104.5(9) . . . . ?
C98 P3 C100 C124 76.8(10) . . . . ?
C98 C168 C349 C315 0(2) . . . . ?
C98 C211 C337 C315 -1.7(19) . . . . ?
C99 P3 C98 C168 -88.1(9) . . . . ?
C99 P3 C98 C211 93.0(11) . . . . ?
C99 P3 C100 C37 149.1(9) . . . . ?
C99 P3 C100 C124 -29.6(10) . . . . ?
C99 C250 C282 C293 -0.3(19) . . . . ?
C100 P3 C98 C168 167.6(9) . . . . ?
C100 P3 C98 C211 -11.3(12) . . . . ?
C100 P3 C99 C250 -71.6(9) . . . . ?
C100 P3 C99 C375 107.3(10) . . . . ?
C100 C37 C113 C48 -1.7(15) . . . . ?
C101 C21 C107 C275 60.7(11) . . . . ?
C101 C204 C335 C275 -58.8(12) . . . . ?
C102 C14 C106 C43 1.1(14) . . . . ?
C102 C271 C355 C43 -0.9(18) . . . . ?
C102 C271 C355 Cl3 -177.0(9) . . . . ?
C105 C11 C79 C318 61.5(13) . . . . ?
C105 C11 C108 C383 -60.7(12) . . . . ?
C105 C133 C264 C383 61.5(12) . . . . ?
C105 C133 C377 C318 -58.2(13) . . . . ?
C106 C14 C102 C271 -0.4(15) . . . . ?
C106 C43 C355 C271 1.5(15) . . . . ?
C106 C43 C355 Cl3 177.6(7) . . . . ?
C107 C21 C101 C204 -62.8(11) . . . . ?
C107 C275 C335 C204 59.8(12) . . . . ?
C108 C11 C79 C318 -60.0(14) . . . . ?
C108 C11 C105 C133 59.1(11) . . . . ?
C110 C9 C34 C360 59.3(11) . . . . ?
C110 C9 C96 C166 -61.6(12) . . . . ?
C110 C237 C398 C166 60.5(13) . . . . ?
C111 C153 C217 C160 62.5(12) . . . . ?
C111 C153 C333 C316 -60.6(11) . . . . ?
C113 C37 C100 P3 -176.2(8) . . . . ?
C113 C37 C100 C124 2.5(16) . . . . ?
C113 C48 C61 C124 1.8(16) . . . . ?
C115 C5 C21 S2 178.7(7) . . . . ?
C115 C5 C21 C101 -60.4(11) . . . . ?
C115 C5 C21 C107 59.9(12) . . . . ?
C115 C127 C204 C101 59.9(13) . . . . ?
C115 C127 C204 C335 -56.7(12) . . . . ?
C115 C223 C275 C107 -61.8(13) . . . . ?
C115 C223 C275 C335 58.2(11) . . . . ?
C119 C254 C370 C280 -61.8(14) . . . . ?
C119 C254 C370 C371 54.1(15) . . . . ?
C119 C364 C378 C70 63.1(13) . . . . ?
C119 C364 C378 C371 -59.9(13) . . . . ?
C123 C2 C24 C31 -62.0(11) . . . . ?
C123 C2 C75 C89 59.5(10) . . . . ?
C123 C26 C42 C89 -58.6(11) . . . . ?
C123 C26 C224 C31 56.9(11) . . . . ?
C125 C78 C174 C178 -59.5(11) . . . . ?
C125 C78 C253 C295 59.6(13) . . . . ?
C125 C345 C390 C178 59.8(13) . . . . ?
C125 C345 C400 C295 -60.0(14) . . . . ?
C126 C160 C217 C153 60.0(11) . . . . ?
C126 C316 C333 C153 -61.5(12) . . . . ?
C127 C115 C223 C275 -56.7(12) . . . . ?
C127 C204 C335 C275 58.4(13) . . . . ?
C132 C195 C258 C52 2(2) . . . . ?
C133 C264 C383 C108 -63.1(13) . . . . ?
C133 C264 C383 C321 57.9(12) . . . . ?
C135 C152 C199 C91 61.6(12) . . . . ?
C135 C152 C291 C84 -60.5(10) . . . . ?
C135 C165 C175 C91 -62.0(12) . . . . ?
C136 C289 C317 C18 59.5(12) . . . . ?
C136 C308 C389 C220 56.6(14) . . . . ?
C139 C19 C63 C41 60.1(12) . . . . ?
C139 C19 C63 C81 -59.4(11) . . . . ?
C139 C72 C97 S15 176.8(7) . . . . ?
C139 C72 C97 C41 -63.6(11) . . . . ?
C139 C72 C97 C55 59.5(11) . . . . ?
C143 C160 C217 C153 -61.7(12) . . . . ?
C145 C40 C68 C10 -61.0(12) . . . . ?
C145 C40 C68 C359 58.9(11) . . . . ?
C145 C252 C284 C242 61.3(12) . . . . ?
C145 C252 C284 C359 -57.7(13) . . . . ?
C146 C1 C15 C365 -58.4(12) . . . . ?
C146 C1 C176 C411 60.5(11) . . . . ?
C146 C167 C306 C365 58.7(12) . . . . ?
C146 C167 C388 C411 -60.9(12) . . . . ?
C149 C10 C68 C40 61.9(11) . . . . ?
C149 C10 C68 C359 -57.7(13) . . . . ?
C149 C242 C284 C252 -59.9(13) . . . . ?
C149 C242 C284 C359 58.9(15) . . . . ?
C152 C135 C165 C17 -61.0(11) . . . . ?
C152 C135 C165 C175 61.1(11) . . . . ?
C153 C111 C259 C143 62.0(13) . . . . ?
C153 C111 C259 C206 -58.6(13) . . . . ?
C155 C180 C340 C379 -0.5(19) . . . . ?
C155 C246 C270 C379 0(2) . . . . ?
C155 C246 C270 Cl11 179.5(10) . . . . ?
C158 C31 C224 C26 62.3(11) . . . . ?
C160 C126 C316 C206 -59.1(12) . . . . ?
C160 C126 C316 C333 62.0(12) . . . . ?
C160 C143 C259 C111 -62.8(13) . . . . ?
C160 C143 C259 C206 56.8(12) . . . . ?
C165 C17 C84 C35 60.7(11) . . . . ?
C165 C17 C84 C291 -60.5(11) . . . . ?
C165 C135 C152 S21 179.0(7) . . . . ?
C165 C135 C152 C199 -61.1(11) . . . . ?
C165 C135 C152 C291 60.3(10) . . . . ?
C167 C306 C365 C15 -60.4(12) . . . . ?
C167 C306 C365 C406 61.8(12) . . . . ?
C167 C388 C411 C176 62.0(13) . . . . ?
C167 C388 C411 C406 -58.6(14) . . . . ?
C168 C98 C211 C337 3.0(18) . . . . ?
C169 C52 C258 C195 2.4(19) . . . . ?
C171 C145 C252 C284 -60.9(13) . . . . ?
C171 C149 C242 C284 60.0(13) . . . . ?
C174 C78 C125 C345 59.3(12) . . . . ?
C174 C78 C253 C295 -60.8(14) . . . . ?
C174 C178 C235 C295 62.7(14) . . . . ?
C174 C178 C390 C345 -61.2(13) . . . . ?
C175 C91 C199 C152 -61.9(12) . . . . ?
C176 C1 C15 C365 60.7(11) . . . . ?
C176 C1 C146 C167 -61.6(11) . . . . ?
C178 C235 C295 C253 -62.8(14) . . . . ?
C178 C235 C295 C400 56.7(14) . . . . ?
C180 P1 C14 C102 97.7(9) . . . . ?
C180 P1 C14 C106 -83.1(8) . . . . ?
C180 P1 C52 C169 -176.9(9) . . . . ?
C180 P1 C52 C258 7.9(11) . . . . ?
C180 C155 C246 C270 0(2) . . . . ?
C180 C340 C379 C270 0(2) . . . . ?
C185 C225 C423 C376 -2(2) . . . . ?
C187 C51 C191 C83 59.6(11) . . . . ?
C187 C332 C338 C341 59.3(12) . . . . ?
C190 C132 C195 C258 -5.0(19) . . . . ?
C191 C51 C187 C332 -60.6(11) . . . . ?
C191 C83 C287 C332 54.2(13) . . . . ?
C191 C83 C330 C341 -56.1(14) . . . . ?
C195 C132 C190 C169 2.8(18) . . . . ?
C199 C91 C175 C165 61.6(12) . . . . ?
C199 C152 C291 C84 60.0(11) . . . . ?
C200 C18 C93 C220 62.1(11) . . . . ?
C200 C18 C317 C289 -60.4(11) . . . . ?
C200 C308 C389 C220 -62.3(14) . . . . ?
C206 C316 C333 C153 60.4(12) . . . . ?
C211 C98 C168 C349 -2.1(17) . . . . ?
C215 C237 C398 C166 -57.1(14) . . . . ?
C215 C360 C399 C166 59.4(14) . . . . ?
C217 C153 C333 C316 61.0(11) . . . . ?
C220 C286 C289 C136 -58.5(12) . . . . ?
C220 C286 C289 C317 60.2(14) . . . . ?
C221 P8 C396 C261 -88.6(11) . . . . ?
C221 P8 C396 C444 93.6(13) . . . . ?
C221 P8 C433 C415 146.9(13) . . . . ?
C221 P8 C433 C432 -30.6(17) . . . . ?
C221 C343 C418 C442 -2(2) . . . . ?
C221 C374 C426 C442 2(2) . . . . ?
C223 C115 C127 C204 56.5(12) . . . . ?
C223 C275 C335 C204 -59.1(12) . . . . ?
C224 C26 C42 C89 59.9(11) . . . . ?
C224 C26 C123 C2 -57.4(11) . . . . ?
C224 C31 C158 C89 -61.3(11) . . . . ?
C225 P6 C73 C358 173.2(12) . . . . ?
C225 P6 C73 C412 -5.1(13) . . . . ?
C225 P6 C277 C231 -109.1(11) . . . . ?
C225 P6 C277 C342 69.4(11) . . . . ?
C225 C185 C361 C354 2.0(19) . . . . ?
C231 C277 C342 C401 3(2) . . . . ?
C235 C178 C390 C345 60.1(12) . . . . ?
C235 C295 C400 C345 -58.3(14) . . . . ?
C236 C36 C50 C69 60.9(10) . . . . ?
C236 C36 C76 C87 -60.0(11) . . . . ?
C237 C215 C360 C34 62.3(13) . . . . ?
C237 C215 C360 C399 -57.9(13) . . . . ?
C239 C296 C435 C393 -57.9(19) . . . . ?
C239 C296 C435 C414 60.1(18) . . . . ?
C239 C350 C367 C409 55(2) . . . . ?
C239 C350 C367 C414 -61.7(16) . . . . ?
C242 C149 C171 C145 -58.4(11) . . . . ?
C242 C284 C359 C68 -59.1(15) . . . . ?
C246 C155 C180 P1 179.9(10) . . . . ?
C246 C155 C180 C340 0.5(19) . . . . ?
C246 C270 C379 C340 0(2) . . . . ?
C250 C99 C375 C285 3.7(17) . . . . ?
C250 C282 C293 C285 2(2) . . . . ?
C250 C282 C293 Cl18 179.1(10) . . . . ?
C252 C145 C171 C149 57.7(13) . . . . ?
C252 C284 C359 C68 58.9(14) . . . . ?
C253 C78 C125 C345 -60.5(12) . . . . ?
C253 C78 C174 C178 61.1(12) . . . . ?
C253 C295 C400 C345 61.0(14) . . . . ?
C254 C119 C336 C6 -57.9(11) . . . . ?
C254 C119 C364 C378 56.7(14) . . . . ?
C254 C370 C371 C378 -57.0(16) . . . . ?
C255 C393 C435 C296 60.3(18) . . . . ?
C255 C393 C435 C414 -57.2(16) . . . . ?
C258 C52 C169 C190 -4.8(18) . . . . ?
C259 C111 C153 S27 177.3(8) . . . . ?
C259 C111 C153 C217 -62.7(13) . . . . ?
C259 C111 C153 C333 59.8(12) . . . . ?
C259 C143 C160 C126 -58.2(12) . . . . ?
C259 C143 C160 C217 62.6(12) . . . . ?
C259 C206 C316 C126 59.1(12) . . . . ?
C259 C206 C316 C333 -61.5(12) . . . . ?
C261 C396 C444 C455 -1(2) . . . . ?
C261 C425 C451 C455 2(3) . . . . ?
C261 C425 C451 Cl23 178.9(12) . . . . ?
C264 C133 C377 C318 60.6(12) . . . . ?
C272 C239 C296 C435 57.8(17) . . . . ?
C272 C239 C350 C367 -55.9(16) . . . . ?
C272 C255 C393 C435 -61.2(16) . . . . ?
C272 C255 C409 C367 57.2(15) . . . . ?
C277 P6 C73 C358 -78.9(12) . . . . ?
C277 P6 C73 C412 102.8(13) . . . . ?
C277 P6 C225 C185 152.9(10) . . . . ?
C277 P6 C225 C423 -25.6(13) . . . . ?
C277 C231 C334 C310 5(2) . . . . ?
C277 C342 C401 C310 2(2) . . . . ?
C280 C6 C70 C378 -59.3(13) . . . . ?
C280 C6 C336 C119 57.4(11) . . . . ?
C280 C370 C371 C378 59.1(15) . . . . ?
C286 C220 C389 C308 -57.8(13) . . . . ?
C286 C289 C317 C18 -60.7(13) . . . . ?
C287 C83 C191 C51 -57.2(12) . . . . ?
C287 C83 C330 C341 60.6(13) . . . . ?
C287 C332 C338 C341 -62.0(13) . . . . ?
C289 C136 C308 C200 60.7(12) . . . . ?
C289 C136 C308 C389 -57.3(13) . . . . ?
C291 C152 C199 C91 -59.3(11) . . . . ?
C293 C285 C375 C99 -2(2) . . . . ?
C296 C239 C272 C255 -60.9(14) . . . . ?
C296 C239 C350 C367 64.3(16) . . . . ?
C306 C167 C388 C411 60.1(13) . . . . ?
C306 C365 C406 C411 -63.1(12) . . . . ?
C308 C136 C289 C286 57.6(11) . . . . ?
C308 C136 C289 C317 -60.8(12) . . . . ?
C316 C126 C160 C143 58.8(10) . . . . ?
C316 C126 C160 C217 -60.8(11) . . . . ?
C316 C206 C259 C111 60.4(12) . . . . ?
C316 C206 C259 C143 -57.6(11) . . . . ?
C317 C18 C93 C220 -60.7(12) . . . . ?
C317 C18 C200 C308 59.0(12) . . . . ?
C318 C321 C383 C108 59.2(15) . . . . ?
C318 C321 C383 C264 -59.7(13) . . . . ?
C321 C318 C377 C133 -60.5(12) . . . . ?
C330 C83 C191 C51 57.3(12) . . . . ?
C330 C83 C287 C332 -62.1(12) . . . . ?
C332 C338 C341 C46 -59.8(11) . . . . ?
C332 C338 C341 C330 61.7(12) . . . . ?
C333 C153 C217 C160 -60.2(11) . . . . ?
C334 C231 C277 P6 172.1(11) . . . . ?
C334 C231 C277 C342 -6(2) . . . . ?
C334 C310 C401 C342 -4(2) . . . . ?
C336 C6 C70 C378 62.4(12) . . . . ?
C336 C6 C280 C370 -59.8(12) . . . . ?
C336 C119 C254 C370 62.0(13) . . . . ?
C336 C119 C364 C378 -61.8(12) . . . . ?
C337 C315 C349 C168 1(2) . . . . ?
C341 C46 C51 S29 176.2(8) . . . . ?
C341 C46 C51 C187 -58.1(11) . . . . ?
C341 C46 C51 C191 59.4(12) . . . . ?
C343 C221 C374 C426 0(2) . . . . ?
C343 C418 C442 C426 4(2) . . . . ?
C343 C418 C442 Cl13 179.1(11) . . . . ?
C349 C315 C337 C211 0(2) . . . . ?
C350 C239 C272 C255 58.5(13) . . . . ?
C350 C239 C296 C435 -62.5(16) . . . . ?
C350 C367 C409 C255 -55.6(18) . . . . ?
C350 C367 C414 C435 60.1(15) . . . . ?
C354 C376 C423 C225 0(2) . . . . ?
C355 C43 C106 C14 -1.6(14) . . . . ?
C358 C73 C412 C445 9(3) . . . . ?
C358 C439 C440 Cl17 -179.3(16) . . . . ?
C358 C439 C440 C445 -2(3) . . . . ?
C360 C215 C237 C110 -63.3(12) . . . . ?
C360 C215 C237 C398 56.1(13) . . . . ?
C361 C185 C225 P6 -177.8(9) . . . . ?
C361 C185 C225 C423 0.9(19) . . . . ?
C361 C354 C376 C423 3(2) . . . . ?
C364 C119 C254 C370 -54.8(15) . . . . ?
C364 C119 C336 C6 62.8(11) . . . . ?
C365 C406 C411 C176 -58.8(13) . . . . ?
C365 C406 C411 C388 61.4(13) . . . . ?
C367 C414 C435 C296 -59.5(16) . . . . ?
C367 C414 C435 C393 60.4(15) . . . . ?
C370 C371 C378 C70 -62.9(14) . . . . ?
C370 C371 C378 C364 59.6(15) . . . . ?
C374 C221 C343 C418 0.5(19) . . . . ?
C374 C426 C442 C418 -3(2) . . . . ?
C374 C426 C442 Cl13 -178.8(12) . . . . ?
C375 C99 C250 C282 -2.3(17) . . . . ?
C375 C285 C293 C282 -1(2) . . . . ?
C375 C285 C293 Cl18 -177.7(10) . . . . ?
C376 C354 C361 C185 -4(2) . . . . ?
C377 C133 C264 C383 -56.9(12) . . . . ?
C377 C318 C321 C383 60.1(13) . . . . ?
C388 C167 C306 C365 -60.8(13) . . . . ?
C389 C220 C286 C289 57.4(12) . . . . ?
C390 C178 C235 C295 -58.9(14) . . . . ?
C390 C345 C400 C295 57.7(14) . . . . ?
C393 C255 C272 C239 60.6(14) . . . . ?
C393 C255 C409 C367 -59.5(14) . . . . ?
C396 P8 C221 C343 -177.7(10) . . . . ?
C396 P8 C221 C374 1.1(14) . . . . ?
C396 P8 C433 C415 -105.9(14) . . . . ?
C396 P8 C433 C432 76.6(16) . . . . ?
C396 C261 C425 C451 -1(2) . . . . ?
C396 C444 C455 C451 1(3) . . . . ?
C398 C166 C399 C360 -60.0(13) . . . . ?
C399 C166 C398 C237 59.8(14) . . . . ?
C400 C345 C390 C178 -57.6(14) . . . . ?
C401 C310 C334 C231 1(2) . . . . ?
C409 C255 C272 C239 -59.4(15) . . . . ?
C409 C255 C393 C435 58.2(16) . . . . ?
C409 C367 C414 C435 -60.9(16) . . . . ?
C412 C73 C358 C439 -6(3) . . . . ?
C414 C367 C409 C255 60.0(15) . . . . ?
C425 C261 C396 P8 -177.0(11) . . . . ?
C425 C261 C396 C444 1(2) . . . . ?
C425 C451 C455 C444 -1(3) . . . . ?
C433 P8 C221 C343 -70.3(11) . . . . ?
C433 P8 C221 C374 108.4(13) . . . . ?
C433 P8 C396 C261 166.0(11) . . . . ?
C433 P8 C396 C444 -11.8(15) . . . . ?
C433 C415 C436 C427 1(3) . . . . ?
C433 C432 C443 C427 4(3) . . . . ?
C436 C415 C433 P8 -178.0(13) . . . . ?
C436 C415 C433 C432 0(3) . . . . ?
C436 C427 C443 C432 -4(3) . . . . ?
C439 C440 C445 C412 4(3) . . . . ?
C443 C427 C436 C415 2(3) . . . . ?
C443 C432 C433 P8 175.5(15) . . . . ?
C443 C432 C433 C415 -2(3) . . . . ?
C437 O1 C441 C461 -178(2) . . . . ?
C441 O1 C437 C457 -180(3) . . . . ?
Cl1 C48 C61 C124 -178.7(9) . . . . ?
Cl1 C48 C113 C37 180.0(8) . . . . ?
Cl5 C132 C190 C169 -178.8(10) . . . . ?
Cl5 C132 C195 C258 176.6(10) . . . . ?
Cl8 C315 C337 C211 179.6(10) . . . . ?
Cl8 C315 C349 C168 -178.8(10) . . . . ?
Cl11 C270 C379 C340 -179.5(11) . . . . ?
Cl14 C310 C334 C231 -177.9(10) . . . . ?
Cl14 C310 C401 C342 174.8(11) . . . . ?
Cl23 C451 C455 C444 -178.7(15) . . . . ?

_platon_squeeze_details          ?
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 -0.005 0.000 0.000 9595 1485 ' '
2 0.015 0.487 0.500 9595 1485 ' '
3 0.081 0.375 0.359 9 1 ' '
4 0.081 0.125 0.859 9 1 ' '
5 0.159 0.832 0.354 13 1 ' '
6 0.159 0.668 0.854 13 1 ' '
7 0.341 0.668 0.146 13 1 ' '
8 0.341 0.832 0.646 13 1 ' '
9 0.419 0.125 0.141 9 1 ' '
10 0.419 0.375 0.641 9 1 ' '
11 0.581 0.625 0.359 9 1 ' '
12 0.581 0.875 0.859 9 1 ' '
13 0.659 0.168 0.354 13 1 ' '
14 0.659 0.332 0.854 13 1 ' '
15 0.841 0.332 0.146 13 1 ' '
16 0.841 0.168 0.646 13 1 ' '
17 0.919 0.875 0.141 9 1 ' '
18 0.919 0.625 0.641 9 1 ' '

_olex2_submission_special_instructions 'No special instructions were received'
