# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Cu2MesLi
_database_code_depnum_ccdc_archive 'CCDC 1491737'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C100 H100 Cu4 S8, C4 H10 O'
_chemical_formula_sum            'C104 H110 Cu4 O S8'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1886.55

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6538(3)
_cell_length_b                   15.0404(3)
_cell_length_c                   24.7778(6)
_cell_angle_alpha                87.0640(10)
_cell_angle_beta                 82.3660(10)
_cell_angle_gamma                66.7600(10)
_cell_volume                     4634.03(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      68.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.080
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec microfocus Cu tube'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55842
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         68.301
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             16357
_reflns_number_gt                14269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
;
 Two half Et2O molecules are disordered about inversion centers
 and were modelled in two orientations.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+3.4437P] 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         16357
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70409(2) 0.59617(2) 0.22037(2) 0.01281(6) Uani 1 1 d . . . . .
Cu2 Cu 0.75432(2) 0.73602(2) 0.24802(2) 0.01345(6) Uani 1 1 d . . . . .
Cu3 Cu 0.60077(2) 0.71179(2) 0.31545(2) 0.01288(6) Uani 1 1 d . . . . .
Cu4 Cu 0.54959(2) 0.76740(2) 0.21773(2) 0.01347(6) Uani 1 1 d . . . . .
S1 S 0.65035(4) 0.68013(3) 0.14254(2) 0.01442(9) Uani 1 1 d . . . . .
S2 S 0.79004(4) 0.78545(3) 0.16280(2) 0.01621(9) Uani 1 1 d . . . . .
S3 S 0.85060(3) 0.57661(3) 0.26266(2) 0.01348(9) Uani 1 1 d . . . . .
S4 S 0.69672(3) 0.58193(3) 0.36281(2) 0.01424(9) Uani 1 1 d . . . . .
S5 S 0.60909(3) 0.50738(3) 0.25171(2) 0.01433(9) Uani 1 1 d . . . . .
S6 S 0.45328(3) 0.71082(3) 0.28177(2) 0.01381(9) Uani 1 1 d . . . . .
S7 S 0.64983(4) 0.83931(3) 0.31726(2) 0.01483(9) Uani 1 1 d . . . . .
S8 S 0.51770(4) 0.92472(3) 0.22498(2) 0.01649(9) Uani 1 1 d . . . . .
O1S O 0.9820(8) -0.0047(8) 0.4886(3) 0.121(3) Uani 0.5 1 d . . P A -1
O2S O 1.0000 1.0000 0.0000 0.0694(10) Uani 1 2 d S . P . .
C1 C 0.73211(15) 0.74212(13) 0.12196(7) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.75219(16) 0.76001(14) 0.06183(8) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.66730(17) 0.81682(15) 0.03212(8) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.69105(18) 0.84132(16) -0.02172(9) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.6343 0.8813 -0.0414 0.032 Uiso 1 1 calc R U . . .
C5 C 0.79545(19) 0.80860(16) -0.04687(8) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.8105 0.8271 -0.0833 0.032 Uiso 1 1 calc R U . . .
C6 C 0.87791(18) 0.74879(16) -0.01874(8) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.9494 0.7244 -0.0366 0.028 Uiso 1 1 calc R U . . .
C7 C 0.85843(16) 0.72331(14) 0.03568(8) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.55178(16) 0.85289(15) 0.05557(8) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.50518(17) 0.93663(15) 0.08775(8) 0.0215(4) Uani 1 1 d . . . . .
C10 C 0.39977(17) 0.96359(15) 0.11216(9) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.3692 1.0185 0.1354 0.029 Uiso 1 1 calc R U . . .
C11 C 0.33769(18) 0.91222(16) 0.10340(10) 0.0286(5) Uani 1 1 d . . . . .
C12 C 0.38284(18) 0.83493(16) 0.06738(9) 0.0271(5) Uani 1 1 d . . . . .
H12 H 0.3402 0.8016 0.0592 0.032 Uiso 1 1 calc R U . . .
C13 C 0.48833(18) 0.80461(16) 0.04280(8) 0.0239(4) Uani 1 1 d . . . . .
C14 C 0.95382(16) 0.65230(15) 0.06008(8) 0.0197(4) Uani 1 1 d . . . . .
C15 C 1.03778(17) 0.68060(16) 0.06867(8) 0.0245(4) Uani 1 1 d . . . . .
C16 C 1.13348(17) 0.61085(17) 0.08238(8) 0.0267(5) Uani 1 1 d . . . . .
H16 H 1.1897 0.6301 0.0881 0.032 Uiso 1 1 calc R U . . .
C17 C 1.15003(17) 0.51378(17) 0.08808(8) 0.0250(4) Uani 1 1 d . . . . .
C18 C 1.06502(17) 0.48813(16) 0.08148(8) 0.0214(4) Uani 1 1 d . . . . .
H18 H 1.0740 0.4224 0.0864 0.026 Uiso 1 1 calc R U . . .
C19 C 0.96695(16) 0.55551(15) 0.06781(8) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.56718(17) 0.99861(16) 0.09347(9) 0.0256(4) Uani 1 1 d . . . . .
H20A H 0.5258 1.0504 0.1199 0.038 Uiso 1 1 calc R U . . .
H20B H 0.5798 1.0271 0.0581 0.038 Uiso 1 1 calc R U . . .
H20C H 0.6362 0.9587 0.1061 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2254(2) 0.9408(2) 0.13269(13) 0.0435(6) Uani 1 1 d . . . . .
H21A H 0.2271 0.9444 0.1719 0.065 Uiso 1 1 calc R U . . .
H21B H 0.1972 0.8924 0.1256 0.065 Uiso 1 1 calc R U . . .
H21C H 0.1791 1.0041 0.1196 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5342(2) 0.72110(17) 0.00323(9) 0.0307(5) Uani 1 1 d . . . . .
H22A H 0.4799 0.6949 0.0001 0.046 Uiso 1 1 calc R U . . .
H22B H 0.5973 0.6705 0.0164 0.046 Uiso 1 1 calc R U . . .
H22C H 0.5553 0.7436 -0.0325 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0251(2) 0.78488(18) 0.06296(10) 0.0334(5) Uani 1 1 d . . . . .
H23A H 1.0787 0.7947 0.0818 0.050 Uiso 1 1 calc R U . . .
H23B H 0.9529 0.8271 0.0790 0.050 Uiso 1 1 calc R U . . .
H23C H 1.0353 0.8006 0.0243 0.050 Uiso 1 1 calc R U . . .
C24 C 1.25637(18) 0.43874(19) 0.10007(9) 0.0308(5) Uani 1 1 d . . . . .
H24A H 1.3145 0.4502 0.0771 0.046 Uiso 1 1 calc R U . . .
H24B H 1.2598 0.3742 0.0924 0.046 Uiso 1 1 calc R U . . .
H24C H 1.2642 0.4428 0.1385 0.046 Uiso 1 1 calc R U . . .
C25 C 0.88110(16) 0.51904(15) 0.06017(8) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.9139 0.4577 0.0401 0.033 Uiso 1 1 calc R U . . .
H25B H 0.8274 0.5668 0.0396 0.033 Uiso 1 1 calc R U . . .
H25C H 0.8464 0.5090 0.0958 0.033 Uiso 1 1 calc R U . . .
C26 C 0.81796(15) 0.53866(13) 0.32760(7) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.90831(14) 0.46114(14) 0.35222(8) 0.0153(4) Uani 1 1 d . . . . .
C28 C 0.96873(15) 0.37325(14) 0.32438(8) 0.0173(4) Uani 1 1 d . . . . .
C29 C 1.05576(16) 0.30404(15) 0.34694(8) 0.0221(4) Uani 1 1 d . . . . .
H29 H 1.0962 0.2445 0.3284 0.026 Uiso 1 1 calc R U . . .
C30 C 1.08411(17) 0.32089(16) 0.39588(9) 0.0254(4) Uani 1 1 d . . . . .
H30 H 1.1453 0.2742 0.4100 0.031 Uiso 1 1 calc R U . . .
C31 C 1.02315(16) 0.40589(16) 0.42422(8) 0.0222(4) Uani 1 1 d . . . . .
H31 H 1.0422 0.4167 0.4581 0.027 Uiso 1 1 calc R U . . .
C32 C 0.93392(15) 0.47600(14) 0.40358(8) 0.0168(4) Uani 1 1 d . . . . .
C33 C 0.93922(15) 0.34652(13) 0.27319(8) 0.0164(4) Uani 1 1 d . . . . .
C34 C 1.00054(15) 0.34602(14) 0.22302(8) 0.0180(4) Uani 1 1 d . . . . .
C35 C 0.97519(17) 0.31564(15) 0.17671(8) 0.0232(4) Uani 1 1 d . . . . .
H35 H 1.0169 0.3153 0.1428 0.028 Uiso 1 1 calc R U . . .
C36 C 0.89042(18) 0.28565(17) 0.17854(9) 0.0285(5) Uani 1 1 d . . . . .
C37 C 0.83111(17) 0.28619(16) 0.22854(9) 0.0266(5) Uani 1 1 d . . . . .
H37 H 0.7728 0.2662 0.2304 0.032 Uiso 1 1 calc R U . . .
C38 C 0.85445(16) 0.31524(14) 0.27628(8) 0.0204(4) Uani 1 1 d . . . . .
C39 C 0.86960(15) 0.56439(15) 0.43700(8) 0.0179(4) Uani 1 1 d . . . . .
C40 C 0.88331(16) 0.65088(15) 0.42481(8) 0.0221(4) Uani 1 1 d . . . . .
C41 C 0.81842(18) 0.73310(16) 0.45499(9) 0.0279(5) Uani 1 1 d . . . . .
H41 H 0.8276 0.7919 0.4467 0.033 Uiso 1 1 calc R U . . .
C42 C 0.74085(18) 0.73229(17) 0.49677(9) 0.0287(5) Uani 1 1 d . . . . .
C43 C 0.73072(17) 0.64481(17) 0.50960(8) 0.0260(5) Uani 1 1 d . . . . .
H43 H 0.6793 0.6426 0.5389 0.031 Uiso 1 1 calc R U . . .
C44 C 0.79418(16) 0.56044(15) 0.48045(8) 0.0205(4) Uani 1 1 d . . . . .
C45 C 1.09183(16) 0.37921(15) 0.21858(8) 0.0217(4) Uani 1 1 d . . . . .
H45A H 1.1332 0.3628 0.1824 0.033 Uiso 1 1 calc R U . . .
H45B H 1.1386 0.3470 0.2465 0.033 Uiso 1 1 calc R U . . .
H45C H 1.0631 0.4494 0.2239 0.033 Uiso 1 1 calc R U . . .
C46 C 0.8654(2) 0.2529(2) 0.12724(11) 0.0467(7) Uani 1 1 d . . . . .
H46A H 0.8165 0.2198 0.1369 0.070 Uiso 1 1 calc R U . . .
H46B H 0.9321 0.2085 0.1070 0.070 Uiso 1 1 calc R U . . .
H46C H 0.8314 0.3093 0.1046 0.070 Uiso 1 1 calc R U . . .
C47 C 0.79142(18) 0.30808(16) 0.32990(9) 0.0272(5) Uani 1 1 d . . . . .
H47A H 0.8333 0.2495 0.3490 0.041 Uiso 1 1 calc R U . . .
H47B H 0.7235 0.3052 0.3233 0.041 Uiso 1 1 calc R U . . .
H47C H 0.7765 0.3650 0.3522 0.041 Uiso 1 1 calc R U . . .
C48 C 0.96470(19) 0.65676(18) 0.37903(10) 0.0329(5) Uani 1 1 d . . . . .
H48A H 0.9290 0.6835 0.3466 0.049 Uiso 1 1 calc R U . . .
H48B H 1.0198 0.5919 0.3708 0.049 Uiso 1 1 calc R U . . .
H48C H 0.9984 0.6987 0.3898 0.049 Uiso 1 1 calc R U . . .
C49 C 0.6688(2) 0.82473(19) 0.52654(11) 0.0413(6) Uani 1 1 d . . . . .
H49A H 0.7130 0.8539 0.5408 0.062 Uiso 1 1 calc R U . . .
H49B H 0.6233 0.8104 0.5568 0.062 Uiso 1 1 calc R U . . .
H49C H 0.6236 0.8700 0.5014 0.062 Uiso 1 1 calc R U . . .
C50 C 0.77887(18) 0.46734(17) 0.49365(9) 0.0273(5) Uani 1 1 d . . . . .
H50A H 0.8430 0.4201 0.5078 0.041 Uiso 1 1 calc R U . . .
H50B H 0.7673 0.4417 0.4606 0.041 Uiso 1 1 calc R U . . .
H50C H 0.7164 0.4798 0.5212 0.041 Uiso 1 1 calc R U . . .
C51 C 0.48750(15) 0.58776(13) 0.27314(7) 0.0137(4) Uani 1 1 d . . . . .
C52 C 0.39891(15) 0.55210(13) 0.28637(8) 0.0149(4) Uani 1 1 d . . . . .
C53 C 0.37513(15) 0.50323(14) 0.24582(8) 0.0170(4) Uani 1 1 d . . . . .
C54 C 0.29386(17) 0.46883(16) 0.25893(8) 0.0222(4) Uani 1 1 d . . . . .
H54 H 0.2760 0.4376 0.2316 0.027 Uiso 1 1 calc R U . . .
C55 C 0.23877(17) 0.47907(16) 0.31061(8) 0.0227(4) Uani 1 1 d . . . . .
H55 H 0.1850 0.4536 0.3190 0.027 Uiso 1 1 calc R U . . .
C56 C 0.26244(16) 0.52692(15) 0.35035(8) 0.0204(4) Uani 1 1 d . . . . .
H56 H 0.2246 0.5336 0.3860 0.024 Uiso 1 1 calc R U . . .
C57 C 0.34055(15) 0.56519(14) 0.33895(8) 0.0164(4) Uani 1 1 d . . . . .
C58 C 0.43400(15) 0.48872(15) 0.18950(8) 0.0173(4) Uani 1 1 d . . . . .
C59 C 0.50860(17) 0.39636(15) 0.17305(8) 0.0213(4) Uani 1 1 d . . . . .
C60 C 0.56757(17) 0.38466(16) 0.12174(9) 0.0246(4) Uani 1 1 d . . . . .
H60 H 0.6172 0.3218 0.1104 0.030 Uiso 1 1 calc R U . . .
C61 C 0.55615(17) 0.46207(17) 0.08656(8) 0.0248(4) Uani 1 1 d . . . . .
C62 C 0.47875(17) 0.55197(16) 0.10263(8) 0.0235(4) Uani 1 1 d . . . . .
H62 H 0.4681 0.6052 0.0785 0.028 Uiso 1 1 calc R U . . .
C63 C 0.41605(16) 0.56674(15) 0.15315(8) 0.0197(4) Uani 1 1 d . . . . .
C64 C 0.36114(15) 0.61647(14) 0.38398(7) 0.0161(4) Uani 1 1 d . . . . .
C65 C 0.44870(15) 0.56864(14) 0.41305(7) 0.0163(4) Uani 1 1 d . . . . .
C66 C 0.46637(16) 0.61835(15) 0.45451(8) 0.0197(4) Uani 1 1 d . . . . .
H66 H 0.5266 0.5867 0.4737 0.024 Uiso 1 1 calc R U . . .
C67 C 0.39782(17) 0.71289(16) 0.46818(8) 0.0232(4) Uani 1 1 d . . . . .
C68 C 0.30989(17) 0.75760(15) 0.44004(8) 0.0221(4) Uani 1 1 d . . . . .
H68 H 0.2617 0.8218 0.4497 0.026 Uiso 1 1 calc R U . . .
C69 C 0.28998(15) 0.71130(15) 0.39803(8) 0.0187(4) Uani 1 1 d . . . . .
C70 C 0.53166(19) 0.31155(16) 0.21128(10) 0.0296(5) Uani 1 1 d . . . . .
H70A H 0.5844 0.2532 0.1924 0.044 Uiso 1 1 calc R U . . .
H70B H 0.4651 0.3021 0.2234 0.044 Uiso 1 1 calc R U . . .
H70C H 0.5605 0.3241 0.2429 0.044 Uiso 1 1 calc R U . . .
C71 C 0.62942(19) 0.44841(19) 0.03335(9) 0.0326(5) Uani 1 1 d . . . . .
H71A H 0.5876 0.4856 0.0046 0.049 Uiso 1 1 calc R U . . .
H71B H 0.6619 0.3797 0.0235 0.049 Uiso 1 1 calc R U . . .
H71C H 0.6861 0.4711 0.0375 0.049 Uiso 1 1 calc R U . . .
C72 C 0.33137(18) 0.66585(16) 0.16771(9) 0.0271(5) Uani 1 1 d . . . . .
H72A H 0.3660 0.7090 0.1755 0.041 Uiso 1 1 calc R U . . .
H72B H 0.2836 0.6612 0.2000 0.041 Uiso 1 1 calc R U . . .
H72C H 0.2895 0.6917 0.1372 0.041 Uiso 1 1 calc R U . . .
C73 C 0.52041(16) 0.46424(14) 0.40179(8) 0.0193(4) Uani 1 1 d . . . . .
H73A H 0.5779 0.4436 0.4252 0.029 Uiso 1 1 calc R U . . .
H73B H 0.5519 0.4567 0.3635 0.029 Uiso 1 1 calc R U . . .
H73C H 0.4782 0.4243 0.4093 0.029 Uiso 1 1 calc R U . . .
C74 C 0.4172(2) 0.76627(18) 0.51307(10) 0.0382(6) Uani 1 1 d . . . . .
H74A H 0.3873 0.8359 0.5057 0.057 Uiso 1 1 calc R U . . .
H74B H 0.4946 0.7441 0.5146 0.057 Uiso 1 1 calc R U . . .
H74C H 0.3823 0.7534 0.5480 0.057 Uiso 1 1 calc R U . . .
C75 C 0.19567(17) 0.76538(16) 0.36737(9) 0.0245(4) Uani 1 1 d . . . . .
H75A H 0.1471 0.8237 0.3877 0.037 Uiso 1 1 calc R U . . .
H75B H 0.1572 0.7238 0.3630 0.037 Uiso 1 1 calc R U . . .
H75C H 0.2213 0.7839 0.3315 0.037 Uiso 1 1 calc R U . . .
C76 C 0.56970(15) 0.93546(14) 0.27997(8) 0.0166(4) Uani 1 1 d . . . . .
C77 C 0.54646(16) 1.03513(14) 0.29963(8) 0.0184(4) Uani 1 1 d . . . . .
C78 C 0.43894(17) 1.10192(14) 0.31021(8) 0.0210(4) Uani 1 1 d . . . . .
C79 C 0.41846(18) 1.19345(15) 0.33023(9) 0.0248(4) Uani 1 1 d . . . . .
H79 H 0.3462 1.2383 0.3379 0.030 Uiso 1 1 calc R U . . .
C80 C 0.50070(19) 1.22028(15) 0.33912(9) 0.0263(5) Uani 1 1 d . . . . .
H80 H 0.4850 1.2826 0.3533 0.032 Uiso 1 1 calc R U . . .
C81 C 0.60590(18) 1.15597(15) 0.32724(8) 0.0244(4) Uani 1 1 d . . . . .
H81 H 0.6624 1.1751 0.3326 0.029 Uiso 1 1 calc R U . . .
C82 C 0.63098(17) 1.06327(15) 0.30745(8) 0.0202(4) Uani 1 1 d . . . . .
C83 C 0.34365(17) 1.08213(14) 0.30003(10) 0.0256(5) Uani 1 1 d . . . . .
C84 C 0.30239(19) 1.02773(16) 0.33648(11) 0.0339(6) Uani 1 1 d . . . . .
C85 C 0.2081(2) 1.01850(18) 0.32632(13) 0.0453(8) Uani 1 1 d . . . . .
H85 H 0.1792 0.9821 0.3511 0.054 Uiso 1 1 calc R U . . .
C86 C 0.1558(2) 1.06010(18) 0.28187(14) 0.0459(8) Uani 1 1 d . . . . .
C87 C 0.20027(19) 1.11150(16) 0.24524(12) 0.0376(6) Uani 1 1 d . . . . .
H87 H 0.1667 1.1387 0.2137 0.045 Uiso 1 1 calc R U . . .
C88 C 0.29273(17) 1.12373(15) 0.25391(10) 0.0282(5) Uani 1 1 d . . . . .
C89 C 0.74598(17) 0.99937(14) 0.29134(9) 0.0210(4) Uani 1 1 d . . . . .
C90 C 0.81412(18) 0.95497(16) 0.33125(9) 0.0253(5) Uani 1 1 d . . . . .
C91 C 0.91755(18) 0.88962(17) 0.31487(10) 0.0298(5) Uani 1 1 d . . . . .
H91 H 0.9635 0.8589 0.3418 0.036 Uiso 1 1 calc R U . . .
C92 C 0.95625(18) 0.86753(17) 0.26036(10) 0.0293(5) Uani 1 1 d . . . . .
C93 C 0.89092(17) 0.91786(16) 0.22144(9) 0.0257(5) Uani 1 1 d . . . . .
H93 H 0.9180 0.9068 0.1840 0.031 Uiso 1 1 calc R U . . .
C94 C 0.78637(17) 0.98426(15) 0.23602(9) 0.0214(4) Uani 1 1 d . . . . .
C95 C 0.3576(2) 0.97668(17) 0.38453(11) 0.0418(7) Uani 1 1 d . . . . .
H95A H 0.3989 0.9081 0.3757 0.063 Uiso 1 1 calc R U . . .
H95B H 0.3038 0.9826 0.4160 0.063 Uiso 1 1 calc R U . . .
H95C H 0.4062 1.0061 0.3932 0.063 Uiso 1 1 calc R U . . .
C96 C 0.0524(2) 1.0520(2) 0.27259(18) 0.0665(11) Uani 1 1 d . . . . .
H96A H -0.0034 1.1169 0.2694 0.100 Uiso 1 1 calc R U . . .
H96B H 0.0294 1.0183 0.3034 0.100 Uiso 1 1 calc R U . . .
H96C H 0.0640 1.0156 0.2390 0.100 Uiso 1 1 calc R U . . .
C97 C 0.33907(18) 1.17900(16) 0.21285(10) 0.0288(5) Uani 1 1 d . . . . .
H97A H 0.3011 1.1926 0.1806 0.043 Uiso 1 1 calc R U . . .
H97B H 0.4155 1.1402 0.2023 0.043 Uiso 1 1 calc R U . . .
H97C H 0.3307 1.2401 0.2290 0.043 Uiso 1 1 calc R U . . .
C98 C 0.7745(2) 0.97591(18) 0.39107(9) 0.0331(5) Uani 1 1 d . . . . .
H98A H 0.8334 0.9411 0.4127 0.050 Uiso 1 1 calc R U . . .
H98B H 0.7155 0.9546 0.4016 0.050 Uiso 1 1 calc R U . . .
H98C H 0.7491 1.0456 0.3976 0.050 Uiso 1 1 calc R U . . .
C99 C 1.0673(2) 0.7925(2) 0.24286(12) 0.0433(6) Uani 1 1 d . . . . .
H99A H 1.0730 0.7756 0.2046 0.065 Uiso 1 1 calc R U . . .
H99B H 1.0799 0.7345 0.2654 0.065 Uiso 1 1 calc R U . . .
H99C H 1.1210 0.8188 0.2473 0.065 Uiso 1 1 calc R U . . .
C100 C 0.72198(18) 1.04008(16) 0.19168(9) 0.0251(4) Uani 1 1 d . . . . .
H10A H 0.7222 1.1052 0.1894 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6479 1.0447 0.2000 0.038 Uiso 1 1 calc R U . . .
H10C H 0.7538 1.0067 0.1568 0.038 Uiso 1 1 calc R U . . .
C1S C 0.9639(9) 0.1467(6) 0.4541(5) 0.295(8) Uani 1 1 d . . . . .
H1S1 H 1.0155 0.1400 0.4215 0.442 Uiso 1 1 calc R U . . .
H1S2 H 0.9672 0.1940 0.4789 0.442 Uiso 1 1 calc R U . . .
H1S3 H 0.8913 0.1688 0.4436 0.442 Uiso 1 1 calc R U . . .
C2S C 0.9842(6) 0.0752(6) 0.4751(3) 0.181(4) Uani 1 1 d . . . . .
H2S1 H 0.9739 0.1001 0.5125 0.218 Uiso 1 1 calc R U . A .
H2S2 H 1.0628 0.0515 0.4648 0.218 Uiso 1 1 calc R U . . .
C3S C 0.8167(5) 1.0588(5) 0.0336(3) 0.1175(19) Uiso 0.5 1 d . . P B 1
H3S1 H 0.8099 1.0534 -0.0049 0.176 Uiso 0.5 1 calc R U P B 1
H3S2 H 0.7746 1.1254 0.0460 0.176 Uiso 0.5 1 calc R U P B 1
H3S3 H 0.7900 1.0148 0.0553 0.176 Uiso 0.5 1 calc R U P B 1
C4S C 0.9311(6) 1.0325(4) 0.0401(2) 0.0551(16) Uani 0.5 1 d . . P B 1
H4S1 H 0.9380 1.0908 0.0529 0.066 Uiso 0.5 1 calc R U P B 1
H4S2 H 0.9495 0.9838 0.0695 0.066 Uiso 0.5 1 calc R U P B 1
C4S' C 0.8854(6) 1.0264(5) -0.0065(3) 0.0565(17) Uani 0.5 1 d . . P B 2
H4S3 H 0.8670 1.0752 -0.0359 0.068 Uiso 0.5 1 calc R U P B 2
H4S4 H 0.8785 0.9682 -0.0194 0.068 Uiso 0.5 1 calc R U P B 2
C3S' C 0.8167(5) 1.0588(5) 0.0336(3) 0.1175(19) Uiso 0.5 1 d . . P B 2
H3S4 H 0.8428 1.0913 0.0581 0.176 Uiso 0.5 1 calc R U P B 2
H3S5 H 0.8033 1.0054 0.0529 0.176 Uiso 0.5 1 calc R U P B 2
H3S6 H 0.7499 1.1051 0.0213 0.176 Uiso 0.5 1 calc R U P B 2


_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 S5 2.2500(5) . ?
Cu1 S1 2.2906(5) . ?
Cu1 S3 2.2907(5) . ?
Cu1 Cu2 2.6029(4) . ?
Cu1 Cu4 2.6113(4) . ?
Cu1 Cu3 2.8575(4) . ?
Cu2 S2 2.2585(5) . ?
Cu2 S3 2.2713(5) . ?
Cu2 S7 2.2947(5) . ?
Cu2 Cu3 2.6325(4) . ?
Cu2 Cu4 2.8425(4) . ?
Cu3 S4 2.2499(5) . ?
Cu3 S7 2.2716(5) . ?
Cu3 S6 2.2855(5) . ?
Cu3 Cu4 2.6138(4) . ?
Cu4 S8 2.2428(5) . ?
Cu4 S6 2.2719(5) . ?
Cu4 S1 2.2872(5) . ?
S1 C1 1.7312(18) . ?
S2 C1 1.6618(19) . ?
S3 C26 1.7407(18) . ?
S4 C26 1.6580(19) . ?
S5 C51 1.6575(19) . ?
S6 C51 1.7382(19) . ?
S7 C76 1.739(2) . ?
S8 C76 1.660(2) . ?
O1S C2S 1.241(11) . ?
O1S C2S 1.332(10) 2_756 ?
O2S C4S 1.245(6) 2_775 ?
O2S C4S 1.245(6) . ?
O2S C4S' 1.484(7) . ?
O2S C4S' 1.484(7) 2_775 ?
C1 C2 1.509(3) . ?
C2 C7 1.408(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.494(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.499(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.404(3) . ?
C9 C10 1.391(3) . ?
C9 C20 1.508(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C21 1.509(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C22 1.508(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.414(3) . ?
C15 C16 1.387(3) . ?
C15 C23 1.510(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 C24 1.502(3) . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 C25 1.512(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.498(3) . ?
C27 C28 1.409(3) . ?
C27 C32 1.415(3) . ?
C28 C29 1.396(3) . ?
C28 C33 1.500(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 H31 0.9500 . ?
C32 C39 1.491(3) . ?
C33 C34 1.402(3) . ?
C33 C38 1.403(3) . ?
C34 C35 1.389(3) . ?
C34 C45 1.505(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 C46 1.512(3) . ?
C37 C38 1.398(3) . ?
C37 H37 0.9500 . ?
C38 C47 1.507(3) . ?
C39 C40 1.398(3) . ?
C39 C44 1.404(3) . ?
C40 C41 1.388(3) . ?
C40 C48 1.504(3) . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(3) . ?
C42 C49 1.509(3) . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C50 1.509(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.499(2) . ?
C52 C57 1.414(3) . ?
C52 C53 1.416(3) . ?
C53 C54 1.394(3) . ?
C53 C58 1.495(3) . ?
C54 C55 1.379(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C64 1.504(3) . ?
C58 C59 1.402(3) . ?
C58 C63 1.404(3) . ?
C59 C60 1.391(3) . ?
C59 C70 1.504(3) . ?
C60 C61 1.389(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(3) . ?
C61 C71 1.515(3) . ?
C62 C63 1.394(3) . ?
C62 H62 0.9500 . ?
C63 C72 1.508(3) . ?
C64 C65 1.401(3) . ?
C64 C69 1.402(3) . ?
C65 C66 1.400(3) . ?
C65 C73 1.504(3) . ?
C66 C67 1.388(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(3) . ?
C67 C74 1.513(3) . ?
C68 C69 1.393(3) . ?
C68 H68 0.9500 . ?
C69 C75 1.506(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.498(3) . ?
C77 C78 1.412(3) . ?
C77 C82 1.415(3) . ?
C78 C79 1.396(3) . ?
C78 C83 1.499(3) . ?
C79 C80 1.380(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.381(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(3) . ?
C81 H81 0.9500 . ?
C82 C89 1.493(3) . ?
C83 C84 1.398(3) . ?
C83 C88 1.405(4) . ?
C84 C85 1.404(4) . ?
C84 C95 1.505(4) . ?
C85 C86 1.378(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(4) . ?
C86 C96 1.513(4) . ?
C87 C88 1.390(3) . ?
C87 H87 0.9500 . ?
C88 C97 1.511(3) . ?
C89 C94 1.402(3) . ?
C89 C90 1.406(3) . ?
C90 C91 1.385(3) . ?
C90 C98 1.513(3) . ?
C91 C92 1.390(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.385(3) . ?
C92 C99 1.512(4) . ?
C93 C94 1.393(3) . ?
C93 H93 0.9500 . ?
C94 C100 1.505(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C1S C2S 1.118(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.482(9) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C4S' H4S3 0.9900 . ?
C4S' H4S4 0.9900 . ?

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
S5 Cu1 S1 113.475(19) . . ?
S5 Cu1 S3 117.115(19) . . ?
S1 Cu1 S3 128.917(19) . . ?
S5 Cu1 Cu2 142.001(17) . . ?
S1 Cu1 Cu2 88.479(15) . . ?
S3 Cu1 Cu2 54.862(14) . . ?
S5 Cu1 Cu4 100.392(16) . . ?
S1 Cu1 Cu4 55.158(14) . . ?
S3 Cu1 Cu4 119.442(16) . . ?
Cu2 Cu1 Cu4 66.068(10) . . ?
S5 Cu1 Cu3 85.116(15) . . ?
S1 Cu1 Cu3 111.570(16) . . ?
S3 Cu1 Cu3 79.802(14) . . ?
Cu2 Cu1 Cu3 57.420(9) . . ?
Cu4 Cu1 Cu3 56.887(9) . . ?
S2 Cu2 S3 113.62(2) . . ?
S2 Cu2 S7 123.69(2) . . ?
S3 Cu2 S7 122.148(19) . . ?
S2 Cu2 Cu1 96.917(16) . . ?
S3 Cu2 Cu1 55.561(13) . . ?
S7 Cu2 Cu1 119.783(16) . . ?
S2 Cu2 Cu3 142.350(17) . . ?
S3 Cu2 Cu3 85.231(14) . . ?
S7 Cu2 Cu3 54.385(13) . . ?
Cu1 Cu2 Cu3 66.157(10) . . ?
S2 Cu2 Cu4 85.544(15) . . ?
S3 Cu2 Cu4 111.384(15) . . ?
S7 Cu2 Cu4 81.702(14) . . ?
Cu1 Cu2 Cu4 57.109(9) . . ?
Cu3 Cu2 Cu4 56.875(9) . . ?
S4 Cu3 S7 114.478(19) . . ?
S4 Cu3 S6 118.092(19) . . ?
S7 Cu3 S6 126.81(2) . . ?
S4 Cu3 Cu4 142.367(17) . . ?
S7 Cu3 Cu4 87.445(15) . . ?
S6 Cu3 Cu4 54.761(13) . . ?
S4 Cu3 Cu2 100.979(16) . . ?
S7 Cu3 Cu2 55.206(14) . . ?
S6 Cu3 Cu2 119.189(16) . . ?
Cu4 Cu3 Cu2 65.612(10) . . ?
S4 Cu3 Cu1 86.120(15) . . ?
S7 Cu3 Cu1 110.981(16) . . ?
S6 Cu3 Cu1 80.531(14) . . ?
Cu4 Cu3 Cu1 56.806(10) . . ?
Cu2 Cu3 Cu1 56.423(9) . . ?
S8 Cu4 S6 115.28(2) . . ?
S8 Cu4 S1 120.806(19) . . ?
S6 Cu4 S1 123.115(19) . . ?
S8 Cu4 Cu1 141.097(17) . . ?
S6 Cu4 Cu1 86.421(15) . . ?
S1 Cu4 Cu1 55.281(14) . . ?
S8 Cu4 Cu3 98.734(16) . . ?
S6 Cu4 Cu3 55.247(13) . . ?
S1 Cu4 Cu3 121.024(16) . . ?
Cu1 Cu4 Cu3 66.308(10) . . ?
S8 Cu4 Cu2 84.584(15) . . ?
S6 Cu4 Cu2 111.724(16) . . ?
S1 Cu4 Cu2 82.907(14) . . ?
Cu1 Cu4 Cu2 56.823(9) . . ?
Cu3 Cu4 Cu2 57.512(9) . . ?
C1 S1 Cu4 101.15(6) . . ?
C1 S1 Cu1 108.62(7) . . ?
Cu4 S1 Cu1 69.561(15) . . ?
C1 S2 Cu2 107.00(7) . . ?
C26 S3 Cu2 112.97(7) . . ?
C26 S3 Cu1 102.67(6) . . ?
Cu2 S3 Cu1 69.577(15) . . ?
C26 S4 Cu3 104.89(7) . . ?
C51 S5 Cu1 104.86(6) . . ?
C51 S6 Cu4 111.07(6) . . ?
C51 S6 Cu3 101.87(6) . . ?
Cu4 S6 Cu3 69.991(15) . . ?
C76 S7 Cu3 110.41(6) . . ?
C76 S7 Cu2 100.35(7) . . ?
Cu3 S7 Cu2 70.409(15) . . ?
C76 S8 Cu4 106.50(7) . . ?
C2S O1S C2S 141.7(5) . 2_756 ?
C4S O2S C4S 180.0 2_775 . ?
C4S' O2S C4S' 180.0 . 2_775 ?
C2 C1 S2 116.44(13) . . ?
C2 C1 S1 117.81(14) . . ?
S2 C1 S1 125.74(11) . . ?
C7 C2 C3 119.64(18) . . ?
C7 C2 C1 119.04(17) . . ?
C3 C2 C1 121.24(17) . . ?
C4 C3 C2 119.23(19) . . ?
C4 C3 C8 117.65(18) . . ?
C2 C3 C8 123.13(17) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.50(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.81(19) . . ?
C6 C7 C14 115.92(18) . . ?
C2 C7 C14 125.12(17) . . ?
C9 C8 C13 119.9(2) . . ?
C9 C8 C3 120.85(18) . . ?
C13 C8 C3 119.22(19) . . ?
C10 C9 C8 118.97(19) . . ?
C10 C9 C20 120.9(2) . . ?
C8 C9 C20 120.12(19) . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 C21 121.9(2) . . ?
C10 C11 C21 120.3(2) . . ?
C11 C12 C13 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C22 120.7(2) . . ?
C8 C13 C22 120.4(2) . . ?
C19 C14 C15 119.62(19) . . ?
C19 C14 C7 120.71(18) . . ?
C15 C14 C7 119.16(19) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 C23 119.70(19) . . ?
C14 C15 C23 121.2(2) . . ?
C15 C16 C17 122.34(19) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 C24 121.4(2) . . ?
C18 C17 C24 121.0(2) . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 118.94(18) . . ?
C18 C19 C25 117.80(18) . . ?
C14 C19 C25 123.22(18) . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S4 119.24(14) . . ?
C27 C26 S3 115.87(13) . . ?
S4 C26 S3 124.89(11) . . ?
C28 C27 C32 119.48(17) . . ?
C28 C27 C26 120.43(17) . . ?
C32 C27 C26 120.09(17) . . ?
C29 C28 C27 119.33(18) . . ?
C29 C28 C33 117.49(18) . . ?
C27 C28 C33 123.01(17) . . ?
C30 C29 C28 121.03(19) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.89(19) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.75(19) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.37(18) . . ?
C31 C32 C39 118.04(17) . . ?
C27 C32 C39 122.59(17) . . ?
C34 C33 C38 119.98(18) . . ?
C34 C33 C28 120.35(17) . . ?
C38 C33 C28 119.51(17) . . ?
C35 C34 C33 119.17(18) . . ?
C35 C34 C45 119.77(18) . . ?
C33 C34 C45 121.06(18) . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 118.0(2) . . ?
C37 C36 C46 121.6(2) . . ?
C35 C36 C46 120.4(2) . . ?
C36 C37 C38 121.97(19) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 118.90(19) . . ?
C37 C38 C47 119.33(18) . . ?
C33 C38 C47 121.71(19) . . ?
C40 C39 C44 120.20(19) . . ?
C40 C39 C32 120.33(18) . . ?
C44 C39 C32 119.46(18) . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 C48 119.77(19) . . ?
C39 C40 C48 121.30(19) . . ?
C42 C41 C40 122.2(2) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 118.2(2) . . ?
C41 C42 C49 120.1(2) . . ?
C43 C42 C49 121.8(2) . . ?
C42 C43 C44 121.6(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 118.85(19) . . ?
C43 C44 C50 120.70(19) . . ?
C39 C44 C50 120.39(19) . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C36 C46 H46A 109.5 . . ?
C36 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C36 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 H47A 109.5 . . ?
C38 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C38 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S5 117.73(14) . . ?
C52 C51 S6 116.71(14) . . ?
S5 C51 S6 125.55(11) . . ?
C57 C52 C53 119.90(17) . . ?
C57 C52 C51 120.76(16) . . ?
C53 C52 C51 119.33(16) . . ?
C54 C53 C52 118.79(18) . . ?
C54 C53 C58 119.51(17) . . ?
C52 C53 C58 121.70(16) . . ?
C55 C54 C53 121.48(18) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.57(18) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 121.24(18) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C52 118.97(17) . . ?
C56 C57 C64 118.13(17) . . ?
C52 C57 C64 122.88(16) . . ?
C59 C58 C63 119.72(18) . . ?
C59 C58 C53 119.56(18) . . ?
C63 C58 C53 120.72(18) . . ?
C60 C59 C58 119.14(19) . . ?
C60 C59 C70 119.5(2) . . ?
C58 C59 C70 121.19(18) . . ?
C61 C60 C59 122.0(2) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C62 C61 C60 117.92(19) . . ?
C62 C61 C71 121.5(2) . . ?
C60 C61 C71 120.5(2) . . ?
C61 C62 C63 122.0(2) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C58 119.0(2) . . ?
C62 C63 C72 119.48(19) . . ?
C58 C63 C72 121.55(18) . . ?
C65 C64 C69 120.12(17) . . ?
C65 C64 C57 120.22(17) . . ?
C69 C64 C57 119.62(17) . . ?
C66 C65 C64 119.01(18) . . ?
C66 C65 C73 120.04(18) . . ?
C64 C65 C73 120.91(17) . . ?
C67 C66 C65 121.50(19) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C66 118.44(18) . . ?
C68 C67 C74 120.3(2) . . ?
C66 C67 C74 121.3(2) . . ?
C67 C68 C69 121.98(19) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C64 118.90(18) . . ?
C68 C69 C75 119.41(19) . . ?
C64 C69 C75 121.63(18) . . ?
C59 C70 H70A 109.5 . . ?
C59 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C59 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C71 H71A 109.5 . . ?
C61 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C61 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C63 C72 H72A 109.5 . . ?
C63 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C63 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 H74A 109.5 . . ?
C67 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C67 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 S8 118.26(15) . . ?
C77 C76 S7 116.69(14) . . ?
S8 C76 S7 125.05(11) . . ?
C78 C77 C82 119.64(18) . . ?
C78 C77 C76 119.59(17) . . ?
C82 C77 C76 120.77(18) . . ?
C79 C78 C77 118.90(19) . . ?
C79 C78 C83 116.91(19) . . ?
C77 C78 C83 124.17(18) . . ?
C80 C79 C78 121.5(2) . . ?
C80 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
C79 C80 C81 119.52(19) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C82 121.33(19) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C81 C82 C77 119.0(2) . . ?
C81 C82 C89 119.03(18) . . ?
C77 C82 C89 121.80(18) . . ?
C84 C83 C88 120.2(2) . . ?
C84 C83 C78 121.5(2) . . ?
C88 C83 C78 118.25(19) . . ?
C83 C84 C85 118.2(3) . . ?
C83 C84 C95 122.2(2) . . ?
C85 C84 C95 119.6(2) . . ?
C86 C85 C84 122.6(2) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C87 118.2(2) . . ?
C85 C86 C96 121.8(3) . . ?
C87 C86 C96 120.0(3) . . ?
C88 C87 C86 121.3(3) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C87 C88 C83 119.5(2) . . ?
C87 C88 C97 119.7(2) . . ?
C83 C88 C97 120.81(19) . . ?
C94 C89 C90 119.8(2) . . ?
C94 C89 C82 119.73(19) . . ?
C90 C89 C82 120.43(19) . . ?
C91 C90 C89 118.7(2) . . ?
C91 C90 C98 120.5(2) . . ?
C89 C90 C98 120.8(2) . . ?
C90 C91 C92 122.1(2) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C93 C92 C91 118.2(2) . . ?
C93 C92 C99 119.9(2) . . ?
C91 C92 C99 121.9(2) . . ?
C92 C93 C94 121.5(2) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 H93 119.3 . . ?
C93 C94 C89 119.2(2) . . ?
C93 C94 C100 118.58(19) . . ?
C89 C94 C100 122.22(19) . . ?
C84 C95 H95A 109.5 . . ?
C84 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C84 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C86 C96 H96A 109.5 . . ?
C86 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C86 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C88 C97 H97A 109.5 . . ?
C88 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C88 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C90 C98 H98A 109.5 . . ?
C90 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C90 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C92 C99 H99A 109.5 . . ?
C92 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C92 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C94 C100 H10A 109.5 . . ?
C94 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C94 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S O1S 159.4(14) . . ?
C1S C2S H2S1 96.3 . . ?
O1S C2S H2S1 96.3 . . ?
C1S C2S H2S2 96.3 . . ?
O1S C2S H2S2 96.3 . . ?
H2S1 C2S H2S2 103.4 . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C3S 118.6(5) . . ?
O2S C4S H4S1 107.7 . . ?
C3S C4S H4S1 107.7 . . ?
O2S C4S H4S2 107.7 . . ?
C3S C4S H4S2 107.7 . . ?
H4S1 C4S H4S2 107.1 . . ?
O2S C4S' H4S3 107.7 . . ?
O2S C4S' H4S4 107.7 . . ?
H4S3 C4S' H4S4 107.1 . . ?

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
Cu2 S2 C1 C2 -175.65(13) . . . . ?
Cu2 S2 C1 S1 5.14(14) . . . . ?
Cu4 S1 C1 C2 -138.04(14) . . . . ?
Cu1 S1 C1 C2 149.96(13) . . . . ?
Cu4 S1 C1 S2 41.15(14) . . . . ?
Cu1 S1 C1 S2 -30.84(14) . . . . ?
S2 C1 C2 C7 60.0(2) . . . . ?
S1 C1 C2 C7 -120.70(17) . . . . ?
S2 C1 C2 C3 -116.70(18) . . . . ?
S1 C1 C2 C3 62.6(2) . . . . ?
C7 C2 C3 C4 -4.5(3) . . . . ?
C1 C2 C3 C4 172.20(18) . . . . ?
C7 C2 C3 C8 175.69(18) . . . . ?
C1 C2 C3 C8 -7.6(3) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C8 C3 C4 C5 -178.1(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C6 C7 C14 175.73(19) . . . . ?
C3 C2 C7 C6 3.5(3) . . . . ?
C1 C2 C7 C6 -173.25(18) . . . . ?
C3 C2 C7 C14 -171.85(19) . . . . ?
C1 C2 C7 C14 11.4(3) . . . . ?
C4 C3 C8 C9 -97.6(2) . . . . ?
C2 C3 C8 C9 82.3(3) . . . . ?
C4 C3 C8 C13 79.3(2) . . . . ?
C2 C3 C8 C13 -100.9(2) . . . . ?
C13 C8 C9 C10 8.0(3) . . . . ?
C3 C8 C9 C10 -175.18(18) . . . . ?
C13 C8 C9 C20 -169.17(18) . . . . ?
C3 C8 C9 C20 7.6(3) . . . . ?
C8 C9 C10 C11 -3.1(3) . . . . ?
C20 C9 C10 C11 174.1(2) . . . . ?
C9 C10 C11 C12 -2.7(3) . . . . ?
C9 C10 C11 C21 177.1(2) . . . . ?
C10 C11 C12 C13 3.8(3) . . . . ?
C21 C11 C12 C13 -176.0(2) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
C11 C12 C13 C22 -179.2(2) . . . . ?
C9 C8 C13 C12 -7.0(3) . . . . ?
C3 C8 C13 C12 176.11(18) . . . . ?
C9 C8 C13 C22 173.18(19) . . . . ?
C3 C8 C13 C22 -3.7(3) . . . . ?
C6 C7 C14 C19 -104.3(2) . . . . ?
C2 C7 C14 C19 71.1(3) . . . . ?
C6 C7 C14 C15 67.4(3) . . . . ?
C2 C7 C14 C15 -117.1(2) . . . . ?
C19 C14 C15 C16 2.7(3) . . . . ?
C7 C14 C15 C16 -169.13(18) . . . . ?
C19 C14 C15 C23 -177.51(19) . . . . ?
C7 C14 C15 C23 10.6(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C23 C15 C16 C17 -179.8(2) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
C15 C16 C17 C24 176.73(19) . . . . ?
C16 C17 C18 C19 2.1(3) . . . . ?
C24 C17 C18 C19 -176.94(19) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C17 C18 C19 C25 178.37(18) . . . . ?
C15 C14 C19 C18 -2.9(3) . . . . ?
C7 C14 C19 C18 168.81(17) . . . . ?
C15 C14 C19 C25 179.32(18) . . . . ?
C7 C14 C19 C25 -9.0(3) . . . . ?
Cu3 S4 C26 C27 170.01(13) . . . . ?
Cu3 S4 C26 S3 -9.89(13) . . . . ?
Cu2 S3 C26 C27 -146.70(12) . . . . ?
Cu1 S3 C26 C27 140.34(12) . . . . ?
Cu2 S3 C26 S4 33.20(14) . . . . ?
Cu1 S3 C26 S4 -39.75(13) . . . . ?
S4 C26 C27 C28 125.03(17) . . . . ?
S3 C26 C27 C28 -55.1(2) . . . . ?
S4 C26 C27 C32 -55.3(2) . . . . ?
S3 C26 C27 C32 124.60(16) . . . . ?
C32 C27 C28 C29 -2.7(3) . . . . ?
C26 C27 C28 C29 176.92(17) . . . . ?
C32 C27 C28 C33 172.46(17) . . . . ?
C26 C27 C28 C33 -7.9(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C33 C28 C29 C30 -176.09(19) . . . . ?
C28 C29 C30 C31 2.6(3) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
C30 C31 C32 C27 -2.3(3) . . . . ?
C30 C31 C32 C39 178.00(19) . . . . ?
C28 C27 C32 C31 4.2(3) . . . . ?
C26 C27 C32 C31 -175.47(17) . . . . ?
C28 C27 C32 C39 -176.14(17) . . . . ?
C26 C27 C32 C39 4.2(3) . . . . ?
C29 C28 C33 C34 -76.5(2) . . . . ?
C27 C28 C33 C34 108.2(2) . . . . ?
C29 C28 C33 C38 98.9(2) . . . . ?
C27 C28 C33 C38 -76.4(2) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
C28 C33 C34 C35 176.33(18) . . . . ?
C38 C33 C34 C45 179.98(18) . . . . ?
C28 C33 C34 C45 -4.6(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C45 C34 C35 C36 -179.0(2) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C34 C35 C36 C46 -179.9(2) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C46 C36 C37 C38 179.2(2) . . . . ?
C36 C37 C38 C33 1.2(3) . . . . ?
C36 C37 C38 C47 -176.1(2) . . . . ?
C34 C33 C38 C37 -1.5(3) . . . . ?
C28 C33 C38 C37 -177.00(18) . . . . ?
C34 C33 C38 C47 175.73(18) . . . . ?
C28 C33 C38 C47 0.3(3) . . . . ?
C31 C32 C39 C40 100.5(2) . . . . ?
C27 C32 C39 C40 -79.1(2) . . . . ?
C31 C32 C39 C44 -80.2(2) . . . . ?
C27 C32 C39 C44 100.1(2) . . . . ?
C44 C39 C40 C41 -2.4(3) . . . . ?
C32 C39 C40 C41 176.82(18) . . . . ?
C44 C39 C40 C48 179.06(19) . . . . ?
C32 C39 C40 C48 -1.7(3) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C48 C40 C41 C42 178.7(2) . . . . ?
C40 C41 C42 C43 2.0(3) . . . . ?
C40 C41 C42 C49 -177.1(2) . . . . ?
C41 C42 C43 C44 -1.9(3) . . . . ?
C49 C42 C43 C44 177.1(2) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C42 C43 C44 C50 -177.59(19) . . . . ?
C40 C39 C44 C43 2.5(3) . . . . ?
C32 C39 C44 C43 -176.75(17) . . . . ?
C40 C39 C44 C50 179.81(18) . . . . ?
C32 C39 C44 C50 0.5(3) . . . . ?
Cu1 S5 C51 C52 168.18(12) . . . . ?
Cu1 S5 C51 S6 -11.86(13) . . . . ?
Cu4 S6 C51 C52 -145.21(12) . . . . ?
Cu3 S6 C51 C52 141.88(12) . . . . ?
Cu4 S6 C51 S5 34.84(14) . . . . ?
Cu3 S6 C51 S5 -38.08(13) . . . . ?
S5 C51 C52 C57 121.40(17) . . . . ?
S6 C51 C52 C57 -58.6(2) . . . . ?
S5 C51 C52 C53 -57.4(2) . . . . ?
S6 C51 C52 C53 122.61(17) . . . . ?
C57 C52 C53 C54 0.0(3) . . . . ?
C51 C52 C53 C54 178.82(18) . . . . ?
C57 C52 C53 C58 179.33(18) . . . . ?
C51 C52 C53 C58 -1.8(3) . . . . ?
C52 C53 C54 C55 -1.8(3) . . . . ?
C58 C53 C54 C55 178.8(2) . . . . ?
C53 C54 C55 C56 1.7(3) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C55 C56 C57 C52 -2.0(3) . . . . ?
C55 C56 C57 C64 179.64(19) . . . . ?
C53 C52 C57 C56 1.9(3) . . . . ?
C51 C52 C57 C56 -176.92(18) . . . . ?
C53 C52 C57 C64 -179.87(18) . . . . ?
C51 C52 C57 C64 1.3(3) . . . . ?
C54 C53 C58 C59 -73.4(3) . . . . ?
C52 C53 C58 C59 107.3(2) . . . . ?
C54 C53 C58 C63 107.2(2) . . . . ?
C52 C53 C58 C63 -72.1(3) . . . . ?
C63 C58 C59 C60 3.2(3) . . . . ?
C53 C58 C59 C60 -176.24(18) . . . . ?
C63 C58 C59 C70 178.66(18) . . . . ?
C53 C58 C59 C70 -0.8(3) . . . . ?
C58 C59 C60 C61 1.1(3) . . . . ?
C70 C59 C60 C61 -174.43(19) . . . . ?
C59 C60 C61 C62 -3.8(3) . . . . ?
C59 C60 C61 C71 173.9(2) . . . . ?
C60 C61 C62 C63 2.3(3) . . . . ?
C71 C61 C62 C63 -175.4(2) . . . . ?
C61 C62 C63 C58 1.9(3) . . . . ?
C61 C62 C63 C72 -178.59(19) . . . . ?
C59 C58 C63 C62 -4.6(3) . . . . ?
C53 C58 C63 C62 174.78(17) . . . . ?
C59 C58 C63 C72 175.85(18) . . . . ?
C53 C58 C63 C72 -4.7(3) . . . . ?
C56 C57 C64 C65 99.8(2) . . . . ?
C52 C57 C64 C65 -78.4(2) . . . . ?
C56 C57 C64 C69 -77.9(2) . . . . ?
C52 C57 C64 C69 103.8(2) . . . . ?
C69 C64 C65 C66 -2.7(3) . . . . ?
C57 C64 C65 C66 179.57(17) . . . . ?
C69 C64 C65 C73 174.74(16) . . . . ?
C57 C64 C65 C73 -3.0(3) . . . . ?
C64 C65 C66 C67 1.5(3) . . . . ?
C73 C65 C66 C67 -176.01(18) . . . . ?
C65 C66 C67 C68 0.6(3) . . . . ?
C65 C66 C67 C74 179.9(2) . . . . ?
C66 C67 C68 C69 -1.4(3) . . . . ?
C74 C67 C68 C69 179.2(2) . . . . ?
C67 C68 C69 C64 0.2(3) . . . . ?
C67 C68 C69 C75 -177.33(19) . . . . ?
C65 C64 C69 C68 1.9(3) . . . . ?
C57 C64 C69 C68 179.64(17) . . . . ?
C65 C64 C69 C75 179.36(17) . . . . ?
C57 C64 C69 C75 -2.9(3) . . . . ?
Cu4 S8 C76 C77 -171.27(13) . . . . ?
Cu4 S8 C76 S7 8.62(14) . . . . ?
Cu3 S7 C76 C77 147.41(12) . . . . ?
Cu2 S7 C76 C77 -139.79(13) . . . . ?
Cu3 S7 C76 S8 -32.47(14) . . . . ?
Cu2 S7 C76 S8 40.32(13) . . . . ?
S8 C76 C77 C78 54.1(2) . . . . ?
S7 C76 C77 C78 -125.74(17) . . . . ?
S8 C76 C77 C82 -125.53(18) . . . . ?
S7 C76 C77 C82 54.6(2) . . . . ?
C82 C77 C78 C79 -2.4(3) . . . . ?
C76 C77 C78 C79 177.89(18) . . . . ?
C82 C77 C78 C83 175.98(19) . . . . ?
C76 C77 C78 C83 -3.7(3) . . . . ?
C77 C78 C79 C80 0.9(3) . . . . ?
C83 C78 C79 C80 -177.6(2) . . . . ?
C78 C79 C80 C81 1.0(3) . . . . ?
C79 C80 C81 C82 -1.4(3) . . . . ?
C80 C81 C82 C77 -0.2(3) . . . . ?
C80 C81 C82 C89 175.44(19) . . . . ?
C78 C77 C82 C81 2.1(3) . . . . ?
C76 C77 C82 C81 -178.26(18) . . . . ?
C78 C77 C82 C89 -173.40(19) . . . . ?
C76 C77 C82 C89 6.3(3) . . . . ?
C79 C78 C83 C84 -101.8(2) . . . . ?
C77 C78 C83 C84 79.8(3) . . . . ?
C79 C78 C83 C88 75.2(3) . . . . ?
C77 C78 C83 C88 -103.3(2) . . . . ?
C88 C83 C84 C85 -1.7(3) . . . . ?
C78 C83 C84 C85 175.20(19) . . . . ?
C88 C83 C84 C95 176.2(2) . . . . ?
C78 C83 C84 C95 -6.9(3) . . . . ?
C83 C84 C85 C86 0.5(4) . . . . ?
C95 C84 C85 C86 -177.4(2) . . . . ?
C84 C85 C86 C87 1.4(4) . . . . ?
C84 C85 C86 C96 -178.0(2) . . . . ?
C85 C86 C87 C88 -2.2(4) . . . . ?
C96 C86 C87 C88 177.2(2) . . . . ?
C86 C87 C88 C83 1.1(3) . . . . ?
C86 C87 C88 C97 179.3(2) . . . . ?
C84 C83 C88 C87 0.9(3) . . . . ?
C78 C83 C88 C87 -176.09(19) . . . . ?
C84 C83 C88 C97 -177.3(2) . . . . ?
C78 C83 C88 C97 5.7(3) . . . . ?
C81 C82 C89 C94 -104.7(2) . . . . ?
C77 C82 C89 C94 70.7(3) . . . . ?
C81 C82 C89 C90 74.8(3) . . . . ?
C77 C82 C89 C90 -109.8(2) . . . . ?
C94 C89 C90 C91 -6.1(3) . . . . ?
C82 C89 C90 C91 174.41(18) . . . . ?
C94 C89 C90 C98 175.55(18) . . . . ?
C82 C89 C90 C98 -3.9(3) . . . . ?
C89 C90 C91 C92 0.7(3) . . . . ?
C98 C90 C91 C92 179.1(2) . . . . ?
C90 C91 C92 C93 4.4(3) . . . . ?
C90 C91 C92 C99 -176.9(2) . . . . ?
C91 C92 C93 C94 -4.3(3) . . . . ?
C99 C92 C93 C94 177.0(2) . . . . ?
C92 C93 C94 C89 -0.9(3) . . . . ?
C92 C93 C94 C100 176.87(19) . . . . ?
C90 C89 C94 C93 6.2(3) . . . . ?
C82 C89 C94 C93 -174.30(17) . . . . ?
C90 C89 C94 C100 -171.50(18) . . . . ?
C82 C89 C94 C100 8.0(3) . . . . ?
C2S O1S C2S C1S -168(2) 2_756 . . . ?
C4S' O2S C4S C3S 0.0(5) . . . . ?
C4S' O2S C4S C3S -179.9(5) 2_775 . . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.054

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_TripCS2Cu
_database_code_depnum_ccdc_archive 'CCDC 1491738'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C76 H101 Cu2 N1 S4, C2 H3 N1'
_chemical_formula_sum            'C78 H104 Cu2 N2 S4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1324.95

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   12.9612(9)
_cell_length_b                   17.4811(12)
_cell_length_c                   16.5758(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.4550(10)
_cell_angle_gamma                90
_cell_volume                     3619.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41727
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.165
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16286
_reflns_number_gt                15407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.0087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.612(7)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P c'
_symmetry_int_tables_number      7
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16286
_refine_ls_number_parameters     802
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93723(3) 0.70009(2) 0.47297(2) 0.01860(9) Uani 1 1 d . . . . .
Cu2 Cu 0.94087(3) 0.78913(2) 0.34926(2) 0.01626(8) Uani 1 1 d . . . . .
S3 S 0.90247(6) 0.69973(4) 0.25628(5) 0.01865(15) Uani 1 1 d . . . . .
S1 S 0.92248(6) 0.79732(4) 0.55604(5) 0.01882(15) Uani 1 1 d . . . . .
S2 S 0.99380(6) 0.88871(4) 0.42564(4) 0.01762(14) Uani 1 1 d . . . . .
S4 S 0.82957(6) 0.61615(4) 0.39117(4) 0.01844(15) Uani 1 1 d . . . . .
C72 C 0.6850(2) 0.71127(16) 0.06925(18) 0.0172(6) Uani 1 1 d . . . . .
H72 H 0.7462 0.6747 0.0867 0.021 Uiso 1 1 calc R U . . .
C14 C 1.1286(2) 0.79275(16) 0.74972(19) 0.0176(6) Uani 1 1 d . . . . .
H14 H 1.0678 0.8296 0.7314 0.021 Uiso 1 1 calc R U . . .
C39 C 0.8007(2) 0.56502(14) 0.23091(16) 0.0108(5) Uani 1 1 d . . . . .
C9 C 1.2014(2) 0.80226(15) 0.69227(17) 0.0130(5) Uani 1 1 d . . . . .
C2 C 1.0145(2) 0.93617(14) 0.58518(16) 0.0114(5) Uani 1 1 d . . . . .
C28 C 0.7459(2) 0.98730(15) 0.54254(17) 0.0137(5) Uani 1 1 d . . . . .
C46 C 1.0683(2) 0.50814(15) 0.27196(17) 0.0139(5) Uani 1 1 d . . . . .
C40 C 0.6981(2) 0.57297(15) 0.17557(16) 0.0113(5) Uani 1 1 d . . . . .
C60 C 0.6216(2) 0.63646(15) 0.18054(16) 0.0117(5) Uani 1 1 d . . . . .
C65 C 0.6124(2) 0.70002(15) 0.12694(17) 0.0136(5) Uani 1 1 d . . . . .
C7 C 1.1170(2) 0.92928(14) 0.64188(17) 0.0108(5) Uani 1 1 d . . . . .
C66 C 0.5583(2) 0.56041(15) 0.29063(17) 0.0144(5) Uani 1 1 d . . . . .
H66 H 0.6312 0.5375 0.2999 0.017 Uiso 1 1 calc R U . . .
C4 C 0.9821(2) 1.05134(15) 0.65514(17) 0.0129(5) Uani 1 1 d . . . . .
H4 H 0.9367 1.0927 0.6601 0.015 Uiso 1 1 calc R U . . .
C25 C 0.7423(2) 1.06738(16) 0.39696(17) 0.0149(5) Uani 1 1 d . . . . .
H25 H 0.7407 1.0964 0.3482 0.018 Uiso 1 1 calc R U . . .
C13 C 1.2659(2) 0.87255(14) 0.58843(16) 0.0116(5) Uani 1 1 d . . . . .
C5 C 1.0817(2) 1.04428(15) 0.71248(18) 0.0143(5) Uani 1 1 d . . . . .
H5 H 1.1038 1.0802 0.7567 0.017 Uiso 1 1 calc R U . . .
C20 C 1.2626(2) 0.94084(15) 0.53037(17) 0.0144(5) Uani 1 1 d . . . . .
H20 H 1.1911 0.9660 0.5218 0.017 Uiso 1 1 calc R U . . .
C48 C 1.1662(2) 0.45552(15) 0.40742(18) 0.0153(5) Uani 1 1 d . . . . .
C52 C 1.1422(3) 0.61208(18) 0.1947(2) 0.0247(7) Uani 1 1 d . . . . .
H52A H 1.2168 0.5979 0.2206 0.037 Uiso 1 1 calc R U . . .
H52B H 1.1195 0.6507 0.2293 0.037 Uiso 1 1 calc R U . . .
H52C H 1.1358 0.6330 0.1387 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7299(2) 0.45740(16) 0.10423(17) 0.0145(5) Uani 1 1 d . . . . .
H42 H 0.7069 0.4217 0.0598 0.017 Uiso 1 1 calc R U . . .
C8 C 1.1942(2) 0.86590(15) 0.63865(16) 0.0111(5) Uani 1 1 d . . . . .
C49 C 1.0696(2) 0.43303(16) 0.42011(18) 0.0160(6) Uani 1 1 d . . . . .
H49 H 1.0700 0.4062 0.4700 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8420(2) 1.01122(15) 0.52708(17) 0.0120(5) Uani 1 1 d . . . . .
C50 C 0.9712(2) 0.44813(15) 0.36260(17) 0.0142(5) Uani 1 1 d . . . . .
C58 C 0.8435(3) 0.33837(17) 0.3417(2) 0.0221(6) Uani 1 1 d . . . . .
H58A H 0.9028 0.3040 0.3674 0.033 Uiso 1 1 calc R U . . .
H58B H 0.8342 0.3403 0.2811 0.033 Uiso 1 1 calc R U . . .
H58C H 0.7775 0.3194 0.3531 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6497(2) 1.00154(17) 0.48273(18) 0.0170(6) Uani 1 1 d . . . . .
H27 H 0.5847 0.9835 0.4922 0.020 Uiso 1 1 calc R U . . .
C3 C 0.9480(2) 0.99860(15) 0.59055(17) 0.0112(5) Uani 1 1 d . . . . .
C44 C 0.8656(2) 0.50167(15) 0.22547(16) 0.0118(5) Uani 1 1 d . . . . .
C24 C 0.8409(2) 1.05227(15) 0.45329(17) 0.0132(5) Uani 1 1 d . . . . .
C63 C 0.4588(2) 0.74554(15) 0.17214(18) 0.0153(5) Uani 1 1 d . . . . .
C47 C 1.1647(2) 0.49302(16) 0.33219(18) 0.0162(6) Uani 1 1 d . . . . .
H47 H 1.2303 0.5084 0.3219 0.019 Uiso 1 1 calc R U . . .
C69 C 0.3681(2) 0.80376(16) 0.16070(19) 0.0179(6) Uani 1 1 d . . . . .
H69 H 0.4005 0.8557 0.1613 0.021 Uiso 1 1 calc R U . . .
C1 C 0.9764(2) 0.87382(15) 0.52196(17) 0.0130(5) Uani 1 1 d . . . . .
C26 C 0.6463(2) 1.04161(16) 0.40939(18) 0.0157(5) Uani 1 1 d . . . . .
C43 C 0.8289(2) 0.44897(15) 0.16080(17) 0.0137(5) Uani 1 1 d . . . . .
H43 H 0.8727 0.4067 0.1557 0.016 Uiso 1 1 calc R U . . .
C62 C 0.4705(2) 0.68298(15) 0.22622(17) 0.0136(5) Uani 1 1 d . . . . .
H62 H 0.4221 0.6770 0.2599 0.016 Uiso 1 1 calc R U . . .
C12 C 1.3464(2) 0.81695(16) 0.59473(18) 0.0151(5) Uani 1 1 d . . . . .
H12 H 1.3955 0.8218 0.5615 0.018 Uiso 1 1 calc R U . . .
C35 C 0.7447(2) 0.95196(17) 0.62638(18) 0.0174(6) Uani 1 1 d . . . . .
H35 H 0.8199 0.9378 0.6563 0.021 Uiso 1 1 calc R U . . .
C45 C 0.9712(2) 0.48710(15) 0.28846(16) 0.0119(5) Uani 1 1 d . . . . .
C22 C 1.2751(3) 0.91841(18) 0.44422(19) 0.0214(6) Uani 1 1 d . . . . .
H22A H 1.2214 0.8797 0.4191 0.032 Uiso 1 1 calc R U . . .
H22B H 1.3469 0.8975 0.4503 0.032 Uiso 1 1 calc R U . . .
H22C H 1.2649 0.9637 0.4081 0.032 Uiso 1 1 calc R U . . .
C74 C 0.6234(3) 0.69240(19) -0.02154(19) 0.0242(7) Uani 1 1 d . . . . .
H74A H 0.5578 0.7231 -0.0375 0.036 Uiso 1 1 calc R U . . .
H74B H 0.6049 0.6379 -0.0259 0.036 Uiso 1 1 calc R U . . .
H74C H 0.6684 0.7042 -0.0590 0.036 Uiso 1 1 calc R U . . .
C57 C 0.8681(2) 0.41873(16) 0.37863(18) 0.0173(6) Uani 1 1 d . . . . .
H57 H 0.8088 0.4533 0.3485 0.021 Uiso 1 1 calc R U . . .
C68 C 0.5444(3) 0.58354(18) 0.37655(19) 0.0234(7) Uani 1 1 d . . . . .
H68A H 0.4708 0.6009 0.3702 0.035 Uiso 1 1 calc R U . . .
H68B H 0.5942 0.6251 0.3999 0.035 Uiso 1 1 calc R U . . .
H68C H 0.5594 0.5394 0.4144 0.035 Uiso 1 1 calc R U . . .
C11 C 1.3552(2) 0.75488(15) 0.64902(18) 0.0150(5) Uani 1 1 d . . . . .
C38 C 0.8440(2) 0.62650(15) 0.29475(17) 0.0124(5) Uani 1 1 d . . . . .
C61 C 0.5516(2) 0.62889(15) 0.23215(17) 0.0132(5) Uani 1 1 d . . . . .
C6 C 1.1487(2) 0.98439(15) 0.70468(17) 0.0135(5) Uani 1 1 d . . . . .
H6 H 1.2176 0.9808 0.7429 0.016 Uiso 1 1 calc R U . . .
C10 C 1.2806(2) 0.74818(15) 0.69515(17) 0.0155(5) Uani 1 1 d . . . . .
H10 H 1.2840 0.7047 0.7302 0.019 Uiso 1 1 calc R U . . .
C41 C 0.6637(2) 0.51822(15) 0.11219(17) 0.0134(5) Uani 1 1 d . . . . .
H41 H 0.5947 0.5226 0.0743 0.016 Uiso 1 1 calc R U . . .
C17 C 1.4452(2) 0.69590(16) 0.6637(2) 0.0204(6) Uani 1 1 d . . . . .
H17 H 1.4128 0.6446 0.6677 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9408(3) 1.08386(18) 0.3447(2) 0.0230(6) Uani 1 1 d . . . . .
H31A H 0.8928 1.1243 0.3156 0.035 Uiso 1 1 calc R U . . .
H31B H 0.9151 1.0342 0.3199 0.035 Uiso 1 1 calc R U . . .
H31C H 1.0132 1.0931 0.3392 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9428(2) 1.08380(16) 0.43776(17) 0.0153(5) Uani 1 1 d . . . . .
H29 H 1.0030 1.0499 0.4677 0.018 Uiso 1 1 calc R U . . .
C51 C 1.0709(2) 0.54120(16) 0.18763(18) 0.0168(6) Uani 1 1 d . . . . .
H51 H 0.9963 0.5566 0.1576 0.020 Uiso 1 1 calc R U . . .
C15 C 1.1894(3) 0.81260(19) 0.84002(19) 0.0250(7) Uani 1 1 d . . . . .
H15A H 1.2100 0.8667 0.8433 0.037 Uiso 1 1 calc R U . . .
H15B H 1.2538 0.7808 0.8573 0.037 Uiso 1 1 calc R U . . .
H15C H 1.1432 0.8030 0.8771 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5411(2) 1.05827(18) 0.34410(19) 0.0202(6) Uani 1 1 d . . . . .
H32 H 0.5587 1.0863 0.2969 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7067(3) 1.01246(19) 0.67913(19) 0.0252(7) Uani 1 1 d . . . . .
H37A H 0.6346 1.0296 0.6495 0.038 Uiso 1 1 calc R U . . .
H37B H 0.7558 1.0562 0.6885 0.038 Uiso 1 1 calc R U . . .
H37C H 0.7054 0.9902 0.7331 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9657(2) 1.16424(16) 0.4751(2) 0.0213(6) Uani 1 1 d . . . . .
H30A H 0.9759 1.1618 0.5358 0.032 Uiso 1 1 calc R U . . .
H30B H 0.9051 1.1979 0.4502 0.032 Uiso 1 1 calc R U . . .
H30C H 1.0306 1.1844 0.4632 0.032 Uiso 1 1 calc R U . . .
C70 C 0.2884(3) 0.79305(19) 0.0746(2) 0.0280(7) Uani 1 1 d . . . . .
H70A H 0.2334 0.8329 0.0659 0.042 Uiso 1 1 calc R U . . .
H70B H 0.2545 0.7427 0.0720 0.042 Uiso 1 1 calc R U . . .
H70C H 0.3263 0.7967 0.0309 0.042 Uiso 1 1 calc R U . . .
C71 C 0.3093(3) 0.80265(18) 0.2287(2) 0.0258(7) Uani 1 1 d . . . . .
H71A H 0.2713 0.7539 0.2267 0.039 Uiso 1 1 calc R U . . .
H71B H 0.2578 0.8449 0.2197 0.039 Uiso 1 1 calc R U . . .
H71C H 0.3609 0.8084 0.2836 0.039 Uiso 1 1 calc R U . . .
C54 C 1.2702(2) 0.43906(17) 0.47318(19) 0.0203(6) Uani 1 1 d . . . . .
H54 H 1.2513 0.4125 0.5208 0.024 Uiso 1 1 calc R U . . .
C64 C 0.5314(2) 0.75314(15) 0.12461(18) 0.0151(5) Uani 1 1 d . . . . .
H64 H 0.5258 0.7963 0.0889 0.018 Uiso 1 1 calc R U . . .
C36 C 0.6759(3) 0.87959(18) 0.6179(2) 0.0250(7) Uani 1 1 d . . . . .
H36A H 0.6999 0.8423 0.5826 0.038 Uiso 1 1 calc R U . . .
H36B H 0.6008 0.8927 0.5922 0.038 Uiso 1 1 calc R U . . .
H36C H 0.6829 0.8575 0.6734 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4831(3) 0.98420(18) 0.3082(2) 0.0246(7) Uani 1 1 d . . . . .
H33A H 0.4181 0.9968 0.2643 0.037 Uiso 1 1 calc R U . . .
H33B H 0.4637 0.9557 0.3530 0.037 Uiso 1 1 calc R U . . .
H33C H 0.5304 0.9528 0.2845 0.037 Uiso 1 1 calc R U . . .
C21 C 1.3482(3) 0.99943(18) 0.5717(2) 0.0244(7) Uani 1 1 d . . . . .
H21A H 1.4192 0.9758 0.5827 0.037 Uiso 1 1 calc R U . . .
H21B H 1.3358 1.0166 0.6246 0.037 Uiso 1 1 calc R U . . .
H21C H 1.3445 1.0433 0.5343 0.037 Uiso 1 1 calc R U . . .
C67 C 0.4769(3) 0.49958(17) 0.2501(2) 0.0246(7) Uani 1 1 d . . . . .
H67A H 0.4931 0.4806 0.1993 0.037 Uiso 1 1 calc R U . . .
H67B H 0.4049 0.5218 0.2357 0.037 Uiso 1 1 calc R U . . .
H67C H 0.4803 0.4571 0.2894 0.037 Uiso 1 1 calc R U . . .
C16 C 1.0815(3) 0.71168(18) 0.7458(2) 0.0266(7) Uani 1 1 d . . . . .
H16A H 1.1388 0.6752 0.7697 0.040 Uiso 1 1 calc R U . . .
H16B H 1.0476 0.6981 0.6874 0.040 Uiso 1 1 calc R U . . .
H16C H 1.0279 0.7101 0.7778 0.040 Uiso 1 1 calc R U . . .
C73 C 0.7308(3) 0.79247(17) 0.0750(2) 0.0257(7) Uani 1 1 d . . . . .
H73A H 0.7632 0.8055 0.1338 0.038 Uiso 1 1 calc R U . . .
H73B H 0.6732 0.8287 0.0509 0.038 Uiso 1 1 calc R U . . .
H73C H 0.7854 0.7951 0.0440 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4678(3) 1.1094(2) 0.3784(2) 0.0315(8) Uani 1 1 d . . . . .
H34A H 0.5064 1.1559 0.4021 0.047 Uiso 1 1 calc R U . . .
H34B H 0.4448 1.0819 0.4222 0.047 Uiso 1 1 calc R U . . .
H34C H 0.4049 1.1232 0.3331 0.047 Uiso 1 1 calc R U . . .
C55 C 1.3438(3) 0.3862(2) 0.4417(2) 0.0317(8) Uani 1 1 d . . . . .
H55A H 1.4063 0.3735 0.4879 0.048 Uiso 1 1 calc R U . . .
H55B H 1.3675 0.4118 0.3971 0.048 Uiso 1 1 calc R U . . .
H55C H 1.3053 0.3392 0.4197 0.048 Uiso 1 1 calc R U . . .
C53 C 1.1061(3) 0.47902(19) 0.1354(2) 0.0256(7) Uani 1 1 d . . . . .
H53A H 1.0599 0.4341 0.1319 0.038 Uiso 1 1 calc R U . . .
H53B H 1.1805 0.4646 0.1619 0.038 Uiso 1 1 calc R U . . .
H53C H 1.1004 0.4986 0.0790 0.038 Uiso 1 1 calc R U . . .
C59 C 0.8704(2) 0.41922(19) 0.47181(19) 0.0237(6) Uani 1 1 d . . . . .
H59A H 0.8927 0.4698 0.4956 0.036 Uiso 1 1 calc R U . . .
H59B H 0.9211 0.3806 0.5016 0.036 Uiso 1 1 calc R U . . .
H59C H 0.7987 0.4076 0.4776 0.036 Uiso 1 1 calc R U . . .
C19 C 1.5030(3) 0.6908(2) 0.5955(2) 0.0315(8) Uani 1 1 d . . . . .
H19A H 1.5557 0.6493 0.6085 0.047 Uiso 1 1 calc R U . . .
H19B H 1.5395 0.7393 0.5921 0.047 Uiso 1 1 calc R U . . .
H19C H 1.4511 0.6804 0.5417 0.047 Uiso 1 1 calc R U . . .
C18 C 1.5261(3) 0.7117(2) 0.7480(2) 0.0337(8) Uani 1 1 d . . . . .
H18A H 1.5591 0.7619 0.7463 0.051 Uiso 1 1 calc R U . . .
H18B H 1.5816 0.6721 0.7591 0.051 Uiso 1 1 calc R U . . .
H18C H 1.4892 0.7112 0.7925 0.051 Uiso 1 1 calc R U . . .
C56 C 1.3290(3) 0.5129(2) 0.5078(2) 0.0281(7) Uani 1 1 d . . . . .
H56A H 1.3560 0.5375 0.4644 0.042 Uiso 1 1 calc R U . . .
H56B H 1.3891 0.5009 0.5562 0.042 Uiso 1 1 calc R U . . .
H56C H 1.2795 0.5477 0.5251 0.042 Uiso 1 1 calc R U . . .
C75 C 1.1614(3) 0.69041(19) 0.4481(2) 0.0284(8) Uani 1 1 d . . . . .
C77 C 0.5837(3) 0.80445(19) 0.3964(2) 0.0289(7) Uani 1 1 d . . . . .
N1 N 1.0910(2) 0.68225(16) 0.47588(19) 0.0300(6) Uani 1 1 d . . . . .
C76 C 1.2474(3) 0.7030(2) 0.4089(3) 0.0366(9) Uani 1 1 d . . . . .
H76A H 1.2203 0.7323 0.3572 0.055 Uiso 1 1 calc R U . . .
H76B H 1.2747 0.6535 0.3957 0.055 Uiso 1 1 calc R U . . .
H76C H 1.3052 0.7315 0.4472 0.055 Uiso 1 1 calc R U . . .
C78 C 0.6729(3) 0.8159(2) 0.3603(2) 0.0344(8) Uani 1 1 d . . . . .
H78A H 0.7014 0.8678 0.3731 0.052 Uiso 1 1 calc R U . . .
H78B H 0.6485 0.8093 0.2995 0.052 Uiso 1 1 calc R U . . .
H78C H 0.7292 0.7785 0.3839 0.052 Uiso 1 1 calc R U . . .
N2 N 0.5130(3) 0.79591(17) 0.4243(2) 0.0379(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.005(3) . ?
Cu1 S4 2.2205(8) . ?
Cu1 S1 2.2276(8) . ?
Cu1 Cu2 2.5848(5) . ?
Cu2 S2 2.1543(7) . ?
Cu2 S3 2.1580(8) . ?
S3 C38 1.696(3) . ?
S1 C1 1.675(3) . ?
S2 C1 1.691(3) . ?
S4 C38 1.668(3) . ?
C72 C65 1.522(4) . ?
C72 C73 1.532(4) . ?
C72 C74 1.540(4) . ?
C72 H72 1.0000 . ?
C14 C9 1.517(4) . ?
C14 C15 1.534(4) . ?
C14 C16 1.538(4) . ?
C14 H14 1.0000 . ?
C39 C40 1.407(4) . ?
C39 C44 1.408(4) . ?
C39 C38 1.508(4) . ?
C9 C10 1.388(4) . ?
C9 C8 1.412(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.414(4) . ?
C2 C1 1.501(4) . ?
C28 C27 1.393(4) . ?
C28 C23 1.401(4) . ?
C28 C35 1.525(4) . ?
C46 C47 1.401(4) . ?
C46 C45 1.407(4) . ?
C46 C51 1.521(4) . ?
C40 C41 1.403(4) . ?
C40 C60 1.505(4) . ?
C60 C65 1.408(4) . ?
C60 C61 1.409(4) . ?
C65 C64 1.395(4) . ?
C7 C6 1.397(4) . ?
C7 C8 1.504(4) . ?
C66 C67 1.522(4) . ?
C66 C61 1.528(4) . ?
C66 C68 1.537(4) . ?
C66 H66 1.0000 . ?
C4 C5 1.389(4) . ?
C4 C3 1.393(4) . ?
C4 H4 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C24 1.392(4) . ?
C25 H25 0.9500 . ?
C13 C8 1.408(4) . ?
C13 C12 1.409(4) . ?
C13 C20 1.527(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C20 C22 1.530(4) . ?
C20 C21 1.531(4) . ?
C20 H20 1.0000 . ?
C48 C49 1.380(4) . ?
C48 C47 1.404(4) . ?
C48 C54 1.518(4) . ?
C52 C51 1.531(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C42 C43 1.380(4) . ?
C42 C41 1.394(4) . ?
C42 H42 0.9500 . ?
C49 C50 1.399(4) . ?
C49 H49 0.9500 . ?
C23 C24 1.415(4) . ?
C23 C3 1.507(4) . ?
C50 C45 1.405(4) . ?
C50 C57 1.520(4) . ?
C58 C57 1.531(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C27 C26 1.394(4) . ?
C27 H27 0.9500 . ?
C44 C43 1.397(4) . ?
C44 C45 1.505(4) . ?
C24 C29 1.515(4) . ?
C63 C64 1.386(4) . ?
C63 C62 1.396(4) . ?
C63 C69 1.527(4) . ?
C47 H47 0.9500 . ?
C69 C71 1.520(4) . ?
C69 C70 1.534(4) . ?
C69 H69 1.0000 . ?
C26 C32 1.526(4) . ?
C43 H43 0.9500 . ?
C62 C61 1.397(4) . ?
C62 H62 0.9500 . ?
C12 C11 1.395(4) . ?
C12 H12 0.9500 . ?
C35 C36 1.533(4) . ?
C35 C37 1.535(4) . ?
C35 H35 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C57 C59 1.537(4) . ?
C57 H57 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C11 C10 1.387(4) . ?
C11 C17 1.528(4) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C41 H41 0.9500 . ?
C17 C19 1.516(5) . ?
C17 C18 1.532(5) . ?
C17 H17 1.0000 . ?
C31 C29 1.535(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 C30 1.533(4) . ?
C29 H29 1.0000 . ?
C51 C53 1.533(4) . ?
C51 H51 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C32 C34 1.520(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C54 C55 1.518(4) . ?
C54 C56 1.531(4) . ?
C54 H54 1.0000 . ?
C64 H64 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C75 N1 1.135(5) . ?
C75 C76 1.449(6) . ?
C77 N2 1.141(5) . ?
C77 C78 1.451(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S4 111.77(8) . . ?
N1 Cu1 S1 110.63(8) . . ?
S4 Cu1 S1 137.58(3) . . ?
N1 Cu1 Cu2 83.37(9) . . ?
S4 Cu1 Cu2 93.14(2) . . ?
S1 Cu1 Cu2 93.07(2) . . ?
S2 Cu2 S3 169.01(3) . . ?
S2 Cu2 Cu1 95.20(2) . . ?
S3 Cu2 Cu1 94.65(2) . . ?
C38 S3 Cu2 108.61(10) . . ?
C1 S1 Cu1 106.77(10) . . ?
C1 S2 Cu2 109.19(10) . . ?
C38 S4 Cu1 107.50(10) . . ?
C65 C72 C73 112.0(2) . . ?
C65 C72 C74 109.9(2) . . ?
C73 C72 C74 110.5(3) . . ?
C65 C72 H72 108.1 . . ?
C73 C72 H72 108.1 . . ?
C74 C72 H72 108.1 . . ?
C9 C14 C15 110.1(2) . . ?
C9 C14 C16 112.4(2) . . ?
C15 C14 C16 110.2(3) . . ?
C9 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C40 C39 C44 120.9(2) . . ?
C40 C39 C38 119.8(2) . . ?
C44 C39 C38 119.2(2) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C14 118.8(2) . . ?
C8 C9 C14 122.3(2) . . ?
C3 C2 C7 120.5(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 118.6(2) . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 C35 119.8(2) . . ?
C23 C28 C35 120.9(2) . . ?
C47 C46 C45 119.1(2) . . ?
C47 C46 C51 119.5(2) . . ?
C45 C46 C51 121.2(2) . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 C60 117.5(2) . . ?
C39 C40 C60 124.0(2) . . ?
C65 C60 C61 119.9(2) . . ?
C65 C60 C40 119.6(2) . . ?
C61 C60 C40 120.3(2) . . ?
C64 C65 C60 118.6(3) . . ?
C64 C65 C72 118.9(2) . . ?
C60 C65 C72 122.4(2) . . ?
C6 C7 C2 118.3(2) . . ?
C6 C7 C8 117.9(2) . . ?
C2 C7 C8 123.8(2) . . ?
C67 C66 C61 110.6(2) . . ?
C67 C66 C68 110.7(2) . . ?
C61 C66 C68 112.4(2) . . ?
C67 C66 H66 107.6 . . ?
C61 C66 H66 107.6 . . ?
C68 C66 H66 107.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C26 C25 C24 122.5(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C8 C13 C12 119.4(2) . . ?
C8 C13 C20 121.7(2) . . ?
C12 C13 C20 118.8(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C13 C20 C22 113.3(2) . . ?
C13 C20 C21 110.2(2) . . ?
C22 C20 C21 110.2(2) . . ?
C13 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C49 C48 C47 118.0(3) . . ?
C49 C48 C54 120.3(3) . . ?
C47 C48 C54 121.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C13 C8 C9 119.6(2) . . ?
C13 C8 C7 120.7(2) . . ?
C9 C8 C7 119.4(2) . . ?
C48 C49 C50 122.8(3) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C28 C23 C24 120.3(2) . . ?
C28 C23 C3 121.2(2) . . ?
C24 C23 C3 118.4(2) . . ?
C49 C50 C45 118.4(2) . . ?
C49 C50 C57 120.1(2) . . ?
C45 C50 C57 121.4(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C23 118.9(2) . . ?
C2 C3 C23 121.9(2) . . ?
C43 C44 C39 118.7(2) . . ?
C43 C44 C45 118.8(2) . . ?
C39 C44 C45 122.5(2) . . ?
C25 C24 C23 118.2(2) . . ?
C25 C24 C29 120.2(2) . . ?
C23 C24 C29 121.5(2) . . ?
C64 C63 C62 117.7(3) . . ?
C64 C63 C69 118.8(2) . . ?
C62 C63 C69 123.4(3) . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C71 C69 C63 114.9(2) . . ?
C71 C69 C70 110.0(3) . . ?
C63 C69 C70 109.8(2) . . ?
C71 C69 H69 107.3 . . ?
C63 C69 H69 107.3 . . ?
C70 C69 H69 107.3 . . ?
C2 C1 S1 115.7(2) . . ?
C2 C1 S2 116.45(19) . . ?
S1 C1 S2 127.87(16) . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C32 120.0(3) . . ?
C27 C26 C32 121.9(3) . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C63 C62 C61 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C28 C35 C36 113.4(2) . . ?
C28 C35 C37 108.8(2) . . ?
C36 C35 C37 110.7(3) . . ?
C28 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C50 C45 C46 120.3(2) . . ?
C50 C45 C44 118.5(2) . . ?
C46 C45 C44 121.1(2) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C50 C57 C58 109.9(2) . . ?
C50 C57 C59 113.1(2) . . ?
C58 C57 C59 110.6(2) . . ?
C50 C57 H57 107.7 . . ?
C58 C57 H57 107.7 . . ?
C59 C57 H57 107.7 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C17 118.1(3) . . ?
C12 C11 C17 123.7(3) . . ?
C39 C38 S4 118.64(19) . . ?
C39 C38 S3 113.21(19) . . ?
S4 C38 S3 128.14(16) . . ?
C62 C61 C60 119.2(2) . . ?
C62 C61 C66 119.3(2) . . ?
C60 C61 C66 121.4(2) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C19 C17 C11 115.5(3) . . ?
C19 C17 C18 109.7(3) . . ?
C11 C17 C18 109.3(2) . . ?
C19 C17 H17 107.3 . . ?
C11 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C29 C30 110.4(2) . . ?
C24 C29 C31 112.9(2) . . ?
C30 C29 C31 110.8(2) . . ?
C24 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C46 C51 C52 113.5(2) . . ?
C46 C51 C53 109.4(2) . . ?
C52 C51 C53 110.7(2) . . ?
C46 C51 H51 107.7 . . ?
C52 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C32 C26 112.1(3) . . ?
C34 C32 C33 110.5(3) . . ?
C26 C32 C33 111.5(2) . . ?
C34 C32 H32 107.5 . . ?
C26 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C55 C54 C48 112.8(3) . . ?
C55 C54 C56 110.3(3) . . ?
C48 C54 C56 111.6(2) . . ?
C55 C54 H54 107.3 . . ?
C48 C54 H54 107.3 . . ?
C56 C54 H54 107.3 . . ?
C63 C64 C65 122.8(3) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C75 C76 176.8(4) . . ?
N2 C77 C78 179.4(4) . . ?
C75 N1 Cu1 150.7(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C14 C9 C10 73.9(3) . . . . ?
C16 C14 C9 C10 -49.3(4) . . . . ?
C15 C14 C9 C8 -103.3(3) . . . . ?
C16 C14 C9 C8 133.5(3) . . . . ?
C44 C39 C40 C41 -3.0(4) . . . . ?
C38 C39 C40 C41 174.5(2) . . . . ?
C44 C39 C40 C60 176.3(2) . . . . ?
C38 C39 C40 C60 -6.2(4) . . . . ?
C41 C40 C60 C65 -81.2(3) . . . . ?
C39 C40 C60 C65 99.5(3) . . . . ?
C41 C40 C60 C61 92.3(3) . . . . ?
C39 C40 C60 C61 -87.0(3) . . . . ?
C61 C60 C65 C64 -1.9(4) . . . . ?
C40 C60 C65 C64 171.6(2) . . . . ?
C61 C60 C65 C72 -179.6(2) . . . . ?
C40 C60 C65 C72 -6.1(4) . . . . ?
C73 C72 C65 C64 50.2(4) . . . . ?
C74 C72 C65 C64 -73.1(3) . . . . ?
C73 C72 C65 C60 -132.2(3) . . . . ?
C74 C72 C65 C60 104.6(3) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
C1 C2 C7 C6 -175.1(2) . . . . ?
C3 C2 C7 C8 -177.9(2) . . . . ?
C1 C2 C7 C8 4.8(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C8 C13 C20 C22 -137.2(3) . . . . ?
C12 C13 C20 C22 46.0(3) . . . . ?
C8 C13 C20 C21 98.9(3) . . . . ?
C12 C13 C20 C21 -77.9(3) . . . . ?
C12 C13 C8 C9 -2.3(4) . . . . ?
C20 C13 C8 C9 -179.1(2) . . . . ?
C12 C13 C8 C7 171.9(2) . . . . ?
C20 C13 C8 C7 -4.9(4) . . . . ?
C10 C9 C8 C13 1.1(4) . . . . ?
C14 C9 C8 C13 178.3(2) . . . . ?
C10 C9 C8 C7 -173.2(2) . . . . ?
C14 C9 C8 C7 4.0(4) . . . . ?
C6 C7 C8 C13 -92.7(3) . . . . ?
C2 C7 C8 C13 87.4(3) . . . . ?
C6 C7 C8 C9 81.6(3) . . . . ?
C2 C7 C8 C9 -98.3(3) . . . . ?
C47 C48 C49 C50 -2.0(4) . . . . ?
C54 C48 C49 C50 178.6(3) . . . . ?
C27 C28 C23 C24 2.8(4) . . . . ?
C35 C28 C23 C24 -172.3(2) . . . . ?
C27 C28 C23 C3 178.7(2) . . . . ?
C35 C28 C23 C3 3.7(4) . . . . ?
C48 C49 C50 C45 0.7(4) . . . . ?
C48 C49 C50 C57 177.3(3) . . . . ?
C23 C28 C27 C26 -2.6(4) . . . . ?
C35 C28 C27 C26 172.5(3) . . . . ?
C5 C4 C3 C2 1.9(4) . . . . ?
C5 C4 C3 C23 -176.6(2) . . . . ?
C7 C2 C3 C4 -3.4(4) . . . . ?
C1 C2 C3 C4 173.8(2) . . . . ?
C7 C2 C3 C23 175.0(2) . . . . ?
C1 C2 C3 C23 -7.8(4) . . . . ?
C28 C23 C3 C4 -84.1(3) . . . . ?
C24 C23 C3 C4 92.0(3) . . . . ?
C28 C23 C3 C2 97.6(3) . . . . ?
C24 C23 C3 C2 -86.4(3) . . . . ?
C40 C39 C44 C43 3.8(4) . . . . ?
C38 C39 C44 C43 -173.7(2) . . . . ?
C40 C39 C44 C45 -173.9(2) . . . . ?
C38 C39 C44 C45 8.6(4) . . . . ?
C26 C25 C24 C23 -2.1(4) . . . . ?
C26 C25 C24 C29 -178.2(3) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C3 C23 C24 C25 -176.6(2) . . . . ?
C28 C23 C24 C29 175.6(2) . . . . ?
C3 C23 C24 C29 -0.5(4) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C51 C46 C47 C48 -173.5(3) . . . . ?
C49 C48 C47 C46 0.7(4) . . . . ?
C54 C48 C47 C46 -179.8(3) . . . . ?
C64 C63 C69 C71 -166.0(3) . . . . ?
C62 C63 C69 C71 16.3(4) . . . . ?
C64 C63 C69 C70 69.5(3) . . . . ?
C62 C63 C69 C70 -108.2(3) . . . . ?
C3 C2 C1 S1 -94.3(3) . . . . ?
C7 C2 C1 S1 83.0(3) . . . . ?
C3 C2 C1 S2 86.2(3) . . . . ?
C7 C2 C1 S2 -96.5(3) . . . . ?
Cu1 S1 C1 C2 -156.95(17) . . . . ?
Cu1 S1 C1 S2 22.5(2) . . . . ?
Cu2 S2 C1 C2 176.97(17) . . . . ?
Cu2 S2 C1 S1 -2.5(2) . . . . ?
C24 C25 C26 C27 2.3(4) . . . . ?
C24 C25 C26 C32 -178.4(3) . . . . ?
C28 C27 C26 C25 0.1(4) . . . . ?
C28 C27 C26 C32 -179.2(3) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C39 C44 C43 C42 -1.5(4) . . . . ?
C45 C44 C43 C42 176.3(2) . . . . ?
C64 C63 C62 C61 -0.8(4) . . . . ?
C69 C63 C62 C61 177.0(3) . . . . ?
C8 C13 C12 C11 0.9(4) . . . . ?
C20 C13 C12 C11 177.8(2) . . . . ?
C27 C28 C35 C36 50.7(4) . . . . ?
C23 C28 C35 C36 -134.3(3) . . . . ?
C27 C28 C35 C37 -73.0(3) . . . . ?
C23 C28 C35 C37 102.0(3) . . . . ?
C49 C50 C45 C46 1.9(4) . . . . ?
C57 C50 C45 C46 -174.7(2) . . . . ?
C49 C50 C45 C44 178.5(2) . . . . ?
C57 C50 C45 C44 1.9(4) . . . . ?
C47 C46 C45 C50 -3.1(4) . . . . ?
C51 C46 C45 C50 172.2(2) . . . . ?
C47 C46 C45 C44 -179.6(2) . . . . ?
C51 C46 C45 C44 -4.4(4) . . . . ?
C43 C44 C45 C50 -93.1(3) . . . . ?
C39 C44 C45 C50 84.6(3) . . . . ?
C43 C44 C45 C46 83.5(3) . . . . ?
C39 C44 C45 C46 -98.8(3) . . . . ?
C49 C50 C57 C58 -88.9(3) . . . . ?
C45 C50 C57 C58 87.6(3) . . . . ?
C49 C50 C57 C59 35.3(4) . . . . ?
C45 C50 C57 C59 -148.2(3) . . . . ?
C13 C12 C11 C10 1.7(4) . . . . ?
C13 C12 C11 C17 -175.3(3) . . . . ?
C40 C39 C38 S4 95.2(3) . . . . ?
C44 C39 C38 S4 -87.3(3) . . . . ?
C40 C39 C38 S3 -84.5(3) . . . . ?
C44 C39 C38 S3 93.0(3) . . . . ?
Cu1 S4 C38 C39 165.77(18) . . . . ?
Cu1 S4 C38 S3 -14.6(2) . . . . ?
Cu2 S3 C38 C39 172.52(16) . . . . ?
Cu2 S3 C38 S4 -7.2(2) . . . . ?
C63 C62 C61 C60 -1.8(4) . . . . ?
C63 C62 C61 C66 -178.2(2) . . . . ?
C65 C60 C61 C62 3.1(4) . . . . ?
C40 C60 C61 C62 -170.3(2) . . . . ?
C65 C60 C61 C66 179.5(2) . . . . ?
C40 C60 C61 C66 6.0(4) . . . . ?
C67 C66 C61 C62 79.4(3) . . . . ?
C68 C66 C61 C62 -44.9(3) . . . . ?
C67 C66 C61 C60 -97.0(3) . . . . ?
C68 C66 C61 C60 138.7(3) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
C2 C7 C6 C5 0.6(4) . . . . ?
C8 C7 C6 C5 -179.3(2) . . . . ?
C12 C11 C10 C9 -3.0(4) . . . . ?
C17 C11 C10 C9 174.2(3) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C14 C9 C10 C11 -175.6(3) . . . . ?
C43 C42 C41 C40 2.3(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C60 C40 C41 C42 -179.4(2) . . . . ?
C10 C11 C17 C19 162.2(3) . . . . ?
C12 C11 C17 C19 -20.8(4) . . . . ?
C10 C11 C17 C18 -73.5(3) . . . . ?
C12 C11 C17 C18 103.5(3) . . . . ?
C25 C24 C29 C30 87.6(3) . . . . ?
C23 C24 C29 C30 -88.4(3) . . . . ?
C25 C24 C29 C31 -37.0(4) . . . . ?
C23 C24 C29 C31 147.0(3) . . . . ?
C47 C46 C51 C52 -51.0(4) . . . . ?
C45 C46 C51 C52 133.8(3) . . . . ?
C47 C46 C51 C53 73.1(3) . . . . ?
C45 C46 C51 C53 -102.1(3) . . . . ?
C25 C26 C32 C34 -115.9(3) . . . . ?
C27 C26 C32 C34 63.4(4) . . . . ?
C25 C26 C32 C33 119.6(3) . . . . ?
C27 C26 C32 C33 -61.1(4) . . . . ?
C49 C48 C54 C55 117.1(3) . . . . ?
C47 C48 C54 C55 -62.3(4) . . . . ?
C49 C48 C54 C56 -118.1(3) . . . . ?
C47 C48 C54 C56 62.5(4) . . . . ?
C62 C63 C64 C65 2.1(4) . . . . ?
C69 C63 C64 C65 -175.8(3) . . . . ?
C60 C65 C64 C63 -0.7(4) . . . . ?
C72 C65 C64 C63 177.0(3) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.055

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_mes2cup1
_database_code_depnum_ccdc_archive 'CCDC 1491739'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C62 H80 Cu2 P2 S4, C3 H7'
_chemical_formula_sum            'C65 H87 Cu2 P2 S4'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1185.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.944(2)
_cell_length_b                   13.738(3)
_cell_length_c                   20.459(4)
_cell_angle_alpha                84.180(2)
_cell_angle_beta                 88.550(2)
_cell_angle_gamma                71.227(2)
_cell_volume                     3162.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8918
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37563
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14419
_reflns_number_gt                10919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0465P)²+1.3309P] 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         14419
_refine_ls_number_parameters     735
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_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
Cu1 Cu 0.97596(3) 0.89361(2) 0.78350(2) 0.02653(8) Uani 1 1 d . . . . .
S4 S 1.12858(5) 0.74465(4) 0.78162(3) 0.02165(12) Uani 1 1 d . . . . .
P2 P 1.14919(5) 0.78235(5) 0.59446(3) 0.02039(13) Uani 1 1 d . . . . .
C57 C 1.1550(2) 0.6760(2) 0.54617(13) 0.0319(6) Uani 1 1 d . . . . .
H57A H 1.2137 0.6725 0.5107 0.038 Uiso 1 1 calc R U . . .
H57B H 1.1813 0.6100 0.5748 0.038 Uiso 1 1 calc R U . . .
Cu2 Cu 1.00911(2) 0.80786(2) 0.67055(2) 0.02255(8) Uani 1 1 d . . . . .
S2 S 0.84525(5) 0.94492(4) 0.65251(3) 0.02097(12) Uani 1 1 d . . . . .
P1 P 1.05038(6) 1.01394(6) 0.80863(3) 0.03235(16) Uani 1 1 d D . . . .
C58 C 1.0346(2) 0.6892(3) 0.51588(16) 0.0489(8) Uani 1 1 d . . . . .
H58A H 0.9741 0.7023 0.5501 0.073 Uiso 1 1 calc R U . . .
H58B H 1.0378 0.6260 0.4964 0.073 Uiso 1 1 calc R U . . .
H58C H 1.0148 0.7476 0.4817 0.073 Uiso 1 1 calc R U . . .
S1 S 0.78188(5) 0.90670(5) 0.79189(3) 0.02357(13) Uani 1 1 d . . . . .
C59 C 1.1419(2) 0.8887(2) 0.53144(12) 0.0334(6) Uani 1 1 d . . . . .
H59A H 1.2112 0.8676 0.5024 0.040 Uiso 1 1 calc R U . . .
H59B H 1.0699 0.9032 0.5043 0.040 Uiso 1 1 calc R U . . .
S3 S 0.98025(5) 0.65000(4) 0.71575(3) 0.02215(12) Uani 1 1 d . . . . .
C60 C 1.1396(3) 0.9866(2) 0.56047(15) 0.0424(7) Uani 1 1 d . . . . .
H60A H 1.0714 1.0076 0.5896 0.064 Uiso 1 1 calc R U . . .
H60B H 1.1333 1.0417 0.5250 0.064 Uiso 1 1 calc R U . . .
H60C H 1.2126 0.9737 0.5856 0.064 Uiso 1 1 calc R U . . .
C61 C 1.2992(2) 0.74792(19) 0.62849(12) 0.0250(5) Uani 1 1 d . . . . .
H61A H 1.3032 0.8054 0.6529 0.030 Uiso 1 1 calc R U . . .
H61B H 1.3119 0.6865 0.6608 0.030 Uiso 1 1 calc R U . . .
C52' C 0.8913(16) 1.0843(16) 0.9093(8) 0.040(4) Uani 0.464(3) 1 d D . P A 2
H52A H 0.8532 1.0351 0.8975 0.060 Uiso 0.464(3) 1 calc R U P A 2
H52B H 0.8327 1.1419 0.9284 0.060 Uiso 0.464(3) 1 calc R U P A 2
H52C H 0.9546 1.0495 0.9415 0.060 Uiso 0.464(3) 1 calc R U P A 2
C54' C 0.9958(14) 1.1500(13) 0.6910(8) 0.048(5) Uani 0.464(3) 1 d D . P A 2
H54A H 0.9475 1.1066 0.6832 0.072 Uiso 0.464(3) 1 calc R U P A 2
H54B H 1.0266 1.1716 0.6491 0.072 Uiso 0.464(3) 1 calc R U P A 2
H54C H 0.9472 1.2111 0.7113 0.072 Uiso 0.464(3) 1 calc R U P A 2
C62 C 1.4008(2) 0.7247(2) 0.58016(13) 0.0336(6) Uani 1 1 d . . . . .
H62A H 1.3997 0.6668 0.5562 0.050 Uiso 1 1 calc R U . . .
H62B H 1.4759 0.7065 0.6041 0.050 Uiso 1 1 calc R U . . .
H62C H 1.3923 0.7858 0.5490 0.050 Uiso 1 1 calc R U . . .
C51 C 1.0391(4) 1.0203(4) 0.8984(2) 0.0371(13) Uani 0.536(3) 1 d D . P A 1
H51A H 1.0782 0.9507 0.9210 0.044 Uiso 0.536(3) 1 calc R U P A 1
H51B H 1.0809 1.0670 0.9113 0.044 Uiso 0.536(3) 1 calc R U P A 1
C52 C 0.9111(11) 1.0589(13) 0.9200(7) 0.039(3) Uani 0.536(3) 1 d D . P A 1
H52D H 0.8741 1.1300 0.9005 0.059 Uiso 0.536(3) 1 calc R U P A 1
H52E H 0.9081 1.0570 0.9680 0.059 Uiso 0.536(3) 1 calc R U P A 1
H52F H 0.8686 1.0147 0.9053 0.059 Uiso 0.536(3) 1 calc R U P A 1
C53 C 0.9926(5) 1.1405(4) 0.7736(2) 0.0369(13) Uani 0.536(3) 1 d D . P A 1
H53A H 0.9091 1.1686 0.7872 0.044 Uiso 0.536(3) 1 calc R U P A 1
H53B H 1.0365 1.1823 0.7911 0.044 Uiso 0.536(3) 1 calc R U P A 1
C54 C 0.9980(13) 1.1524(11) 0.6975(6) 0.044(5) Uani 0.536(3) 1 d D . P A 1
H54D H 1.0797 1.1209 0.6835 0.066 Uiso 0.536(3) 1 calc R U P A 1
H54E H 0.9707 1.2259 0.6815 0.066 Uiso 0.536(3) 1 calc R U P A 1
H54F H 0.9471 1.1180 0.6795 0.066 Uiso 0.536(3) 1 calc R U P A 1
C55 C 1.2115(4) 0.9670(5) 0.7948(3) 0.0459(15) Uani 0.536(3) 1 d D . P A 1
H55A H 1.2431 0.8954 0.8159 0.055 Uiso 0.536(3) 1 calc R U P A 1
H55B H 1.2248 0.9642 0.7469 0.055 Uiso 0.536(3) 1 calc R U P A 1
C56 C 1.2820(5) 1.0287(5) 0.8193(3) 0.0511(16) Uani 0.536(3) 1 d D . P A 1
H56A H 1.2519 1.1001 0.7991 0.077 Uiso 0.536(3) 1 calc R U P A 1
H56B H 1.3653 0.9984 0.8076 0.077 Uiso 0.536(3) 1 calc R U P A 1
H56C H 1.2751 1.0279 0.8671 0.077 Uiso 0.536(3) 1 calc R U P A 1
C1 C 0.74486(19) 0.94969(16) 0.71345(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.61630(19) 0.99551(17) 0.69491(10) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.56125(19) 0.93648(17) 0.66298(11) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.4434(2) 0.9809(2) 0.64313(12) 0.0273(5) Uani 1 1 d . . . . .
H6 H 0.4060 0.9414 0.6217 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3801(2) 1.0815(2) 0.65412(12) 0.0311(6) Uani 1 1 d . . . . .
H5 H 0.3001 1.1109 0.6398 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4337(2) 1.13852(19) 0.68593(12) 0.0280(5) Uani 1 1 d . . . . .
H4 H 0.3897 1.2074 0.6937 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5516(2) 1.09745(17) 0.70713(11) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.62431(19) 0.82664(17) 0.65070(11) 0.0216(5) Uani 1 1 d . . . . .
C13 C 0.6730(2) 0.80364(19) 0.58916(12) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.7325(2) 0.7005(2) 0.57913(13) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.7674 0.6847 0.5377 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7417(2) 0.6206(2) 0.62825(14) 0.0340(6) Uani 1 1 d . . . . .
C10 C 0.6886(2) 0.64490(19) 0.68757(13) 0.0325(6) Uani 1 1 d . . . . .
H10 H 0.6925 0.5906 0.7210 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6292(2) 0.74635(19) 0.70031(12) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.6606(2) 0.8867(2) 0.53319(12) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.5797 0.9093 0.5156 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7165 0.8594 0.4985 0.049 Uiso 1 1 calc R U . . .
H16C H 0.6774 0.9456 0.5491 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8079(3) 0.5099(2) 0.61576(18) 0.0537(9) Uani 1 1 d . . . . .
H15A H 0.8445 0.4708 0.6568 0.081 Uiso 1 1 calc R U . . .
H15B H 0.8693 0.5089 0.5829 0.081 Uiso 1 1 calc R U . . .
H15C H 0.7525 0.4784 0.5995 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5685(3) 0.7684(2) 0.76509(12) 0.0360(6) Uani 1 1 d . . . . .
H14A H 0.5771 0.7031 0.7920 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4844 0.8062 0.7574 0.054 Uiso 1 1 calc R U . . .
H14C H 0.6046 0.8101 0.7881 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6026(2) 1.16553(17) 0.74029(11) 0.0250(5) Uani 1 1 d . . . . .
C22 C 0.5856(2) 1.17435(19) 0.80822(12) 0.0315(6) Uani 1 1 d . . . . .
C21 C 0.6267(3) 1.2443(2) 0.83675(13) 0.0399(7) Uani 1 1 d . . . . .
H21 H 0.6158 1.2499 0.8825 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6825(3) 1.3058(2) 0.80129(14) 0.0398(7) Uani 1 1 d . . . . .
C19 C 0.6953(2) 1.2977(2) 0.73406(13) 0.0350(6) Uani 1 1 d . . . . .
H19 H 0.7317 1.3408 0.7086 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6569(2) 1.22918(18) 0.70302(12) 0.0271(5) Uani 1 1 d . . . . .
C25 C 0.5227(3) 1.1110(2) 0.84874(13) 0.0411(7) Uani 1 1 d . . . . .
H25A H 0.5257 1.1223 0.8951 0.062 Uiso 1 1 calc R U . . .
H25B H 0.5613 1.0377 0.8434 0.062 Uiso 1 1 calc R U . . .
H25C H 0.4401 1.1317 0.8342 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7288(3) 1.3794(2) 0.83369(17) 0.0558(9) Uani 1 1 d . . . . .
H24A H 0.6637 1.4431 0.8393 0.084 Uiso 1 1 calc R U . . .
H24B H 0.7898 1.3957 0.8060 0.084 Uiso 1 1 calc R U . . .
H24C H 0.7627 1.3472 0.8768 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6714(2) 1.22510(19) 0.62979(12) 0.0316(6) Uani 1 1 d . . . . .
H23A H 0.7047 1.2785 0.6116 0.047 Uiso 1 1 calc R U . . .
H23B H 0.5941 1.2372 0.6094 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7247 1.1570 0.6208 0.047 Uiso 1 1 calc R U . . .
C26 C 1.07822(19) 0.64300(17) 0.77395(10) 0.0193(5) Uani 1 1 d . . . . .
C27 C 1.1279(2) 0.54794(18) 0.82068(11) 0.0236(5) Uani 1 1 d . . . . .
C32 C 1.2147(2) 0.46007(18) 0.80036(12) 0.0275(5) Uani 1 1 d . . . . .
C31 C 1.2628(3) 0.3749(2) 0.84584(14) 0.0416(7) Uani 1 1 d . . . . .
H31 H 1.3224 0.3159 0.8324 0.050 Uiso 1 1 calc R U . . .
C30 C 1.2252(3) 0.3748(2) 0.91019(15) 0.0533(9) Uani 1 1 d . . . . .
H30 H 1.2586 0.3161 0.9407 0.064 Uiso 1 1 calc R U . . .
C29 C 1.1388(2) 0.4605(2) 0.92990(14) 0.0444(8) Uani 1 1 d . . . . .
H29 H 1.1122 0.4595 0.9741 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0897(2) 0.5479(2) 0.88660(12) 0.0299(6) Uani 1 1 d . . . . .
C33 C 1.2614(2) 0.45336(16) 0.73185(11) 0.0232(5) Uani 1 1 d . . . . .
C34 C 1.3614(2) 0.48174(17) 0.71533(11) 0.0242(5) Uani 1 1 d . . . . .
C35 C 1.4095(2) 0.46747(18) 0.65275(12) 0.0279(5) Uani 1 1 d . . . . .
H35 H 1.4781 0.4861 0.6417 0.033 Uiso 1 1 calc R U . . .
C36 C 1.3594(2) 0.42675(19) 0.60632(12) 0.0317(6) Uani 1 1 d . . . . .
C37 C 1.2606(2) 0.39841(18) 0.62365(13) 0.0336(6) Uani 1 1 d . . . . .
H37 H 1.2257 0.3703 0.5922 0.040 Uiso 1 1 calc R U . . .
C38 C 1.2112(2) 0.40992(17) 0.68555(13) 0.0295(6) Uani 1 1 d . . . . .
C39 C 1.4201(2) 0.5248(2) 0.76489(12) 0.0300(6) Uani 1 1 d . . . . .
H39A H 1.3622 0.5858 0.7809 0.045 Uiso 1 1 calc R U . . .
H39B H 1.4856 0.5441 0.7439 0.045 Uiso 1 1 calc R U . . .
H39C H 1.4506 0.4722 0.8019 0.045 Uiso 1 1 calc R U . . .
C40 C 1.4110(3) 0.4139(2) 0.53843(13) 0.0496(8) Uani 1 1 d . . . . .
H40A H 1.4138 0.3463 0.5256 0.074 Uiso 1 1 calc R U . . .
H40B H 1.4912 0.4185 0.5385 0.074 Uiso 1 1 calc R U . . .
H40C H 1.3614 0.4685 0.5071 0.074 Uiso 1 1 calc R U . . .
C41 C 1.1081(3) 0.3718(2) 0.70422(16) 0.0443(7) Uani 1 1 d . . . . .
H41A H 1.0801 0.3498 0.6654 0.066 Uiso 1 1 calc R U . . .
H41B H 1.0439 0.4276 0.7213 0.066 Uiso 1 1 calc R U . . .
H41C H 1.1335 0.3132 0.7381 0.066 Uiso 1 1 calc R U . . .
C42 C 0.9951(2) 0.6382(2) 0.91058(11) 0.0273(5) Uani 1 1 d . . . . .
C47 C 1.0250(2) 0.7076(2) 0.94635(12) 0.0332(6) Uani 1 1 d . . . . .
C46 C 0.9354(2) 0.7899(2) 0.96864(12) 0.0354(6) Uani 1 1 d . . . . .
H46 H 0.9560 0.8375 0.9925 0.042 Uiso 1 1 calc R U . . .
C45 C 0.8166(2) 0.8047(2) 0.95719(11) 0.0293(6) Uani 1 1 d . . . . .
C44 C 0.7892(2) 0.73367(19) 0.92278(11) 0.0259(5) Uani 1 1 d . . . . .
H44 H 0.7085 0.7422 0.9146 0.031 Uiso 1 1 calc R U . . .
C43 C 0.8759(2) 0.65012(19) 0.89970(11) 0.0257(5) Uani 1 1 d . . . . .
C50 C 1.1532(2) 0.6941(3) 0.96138(14) 0.0485(8) Uani 1 1 d . . . . .
H50A H 1.1572 0.7520 0.9845 0.073 Uiso 1 1 calc R U . . .
H50B H 1.1973 0.6924 0.9202 0.073 Uiso 1 1 calc R U . . .
H50C H 1.1878 0.6292 0.9891 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7198(2) 0.8946(2) 0.98176(14) 0.0402(7) Uani 1 1 d . . . . .
H49A H 0.6493 0.9113 0.9539 0.060 Uiso 1 1 calc R U . . .
H49B H 0.7471 0.9549 0.9802 0.060 Uiso 1 1 calc R U . . .
H49C H 0.7003 0.8760 1.0271 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8404(2) 0.5723(2) 0.86537(13) 0.0344(6) Uani 1 1 d . . . . .
H48A H 0.7543 0.5884 0.8673 0.052 Uiso 1 1 calc R U . . .
H48B H 0.8786 0.5028 0.8872 0.052 Uiso 1 1 calc R U . . .
H48C H 0.8651 0.5750 0.8194 0.052 Uiso 1 1 calc R U . . .
C63 C 1.5376(5) 1.2603(7) 1.0380(3) 0.170(4) Uani 1 1 d . U . . .
H63A H 1.4860 1.2554 1.0028 0.255 Uiso 1 1 calc R U . . .
H63B H 1.5265 1.2181 1.0777 0.255 Uiso 1 1 calc R U . . .
H63C H 1.6202 1.2351 1.0242 0.255 Uiso 1 1 calc R U . . .
C64 C 1.5066(5) 1.3719(6) 1.0524(3) 0.151(3) Uani 1 1 d . U . . .
H64A H 1.4254 1.3947 1.0702 0.181 Uiso 1 1 calc R U . . .
H64B H 1.5612 1.3764 1.0867 0.181 Uiso 1 1 calc R U . . .
C65 C 1.5136(4) 1.4441(6) 0.9930(3) 0.145(3) Uani 1 1 d . U . . .
H65A H 1.4572 1.4409 0.9592 0.174 Uiso 1 1 calc R U . . .
H65B H 1.5940 1.4197 0.9744 0.174 Uiso 1 1 calc R U . . .
C51' C 0.9438(5) 1.1257(4) 0.8477(3) 0.0358(14) Uani 0.464(3) 1 d D . P A 2
H51C H 0.9856 1.1731 0.8596 0.043 Uiso 0.464(3) 1 calc R U P A 2
H51D H 0.8797 1.1647 0.8161 0.043 Uiso 0.464(3) 1 calc R U P A 2
C53' C 1.0987(5) 1.0888(5) 0.7367(3) 0.0396(16) Uani 0.464(3) 1 d D . P A 2
H53C H 1.1349 1.1369 0.7535 0.048 Uiso 0.464(3) 1 calc R U P A 2
H53D H 1.1595 1.0400 0.7115 0.048 Uiso 0.464(3) 1 calc R U P A 2
C55' C 1.1779(5) 0.9868(5) 0.8626(3) 0.0474(18) Uani 0.464(3) 1 d D . P A 2
H55C H 1.1863 1.0531 0.8726 0.057 Uiso 0.464(3) 1 calc R U P A 2
H55D H 1.1631 0.9503 0.9045 0.057 Uiso 0.464(3) 1 calc R U P A 2
C56' C 1.2914(5) 0.9230(5) 0.8345(4) 0.0450(17) Uani 0.464(3) 1 d D . P A 2
H56D H 1.2843 0.8568 0.8249 0.067 Uiso 0.464(3) 1 calc R U P A 2
H56E H 1.3557 0.9107 0.8662 0.067 Uiso 0.464(3) 1 calc R U P A 2
H56F H 1.3085 0.9598 0.7938 0.067 Uiso 0.464(3) 1 calc R U P A 2


_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 P1 2.2201(8) . ?
Cu1 S4 2.2635(7) . ?
Cu1 S1 2.2702(8) . ?
Cu1 Cu2 2.6625(6) . ?
S4 C26 1.711(2) . ?
S4 Cu2 2.6307(7) . ?
P2 C57 1.828(3) . ?
P2 C59 1.830(3) . ?
P2 C61 1.836(2) . ?
P2 Cu2 2.2243(7) . ?
C57 C58 1.530(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Cu2 S2 2.2440(7) . ?
Cu2 S3 2.3949(7) . ?
S2 C1 1.699(2) . ?
P1 C53 1.735(5) . ?
P1 C55' 1.820(6) . ?
P1 C51 1.846(5) . ?
P1 C55 1.847(5) . ?
P1 C51' 1.885(5) . ?
P1 C53' 1.895(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
S1 C1 1.672(2) . ?
C59 C60 1.516(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
S3 C26 1.665(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.518(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C52' C51' 1.533(14) . ?
C52' H52A 0.9800 . ?
C52' H52B 0.9800 . ?
C52' H52C 0.9800 . ?
C54' C53' 1.524(13) . ?
C54' H54A 0.9800 . ?
C54' H54B 0.9800 . ?
C54' H54C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C51 C52 1.518(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 C54 1.552(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C55 C56 1.498(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1 C2 1.502(3) . ?
C2 C3 1.409(3) . ?
C2 C7 1.410(3) . ?
C7 C6 1.394(3) . ?
C7 C8 1.498(3) . ?
C6 C5 1.383(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.377(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.400(3) . ?
C4 H4 0.9500 . ?
C3 C17 1.491(3) . ?
C8 C13 1.396(3) . ?
C8 C9 1.409(3) . ?
C13 C12 1.399(3) . ?
C13 C16 1.507(3) . ?
C12 C11 1.390(4) . ?
C12 H12 0.9500 . ?
C11 C10 1.376(4) . ?
C11 C15 1.516(4) . ?
C10 C9 1.393(3) . ?
C10 H10 0.9500 . ?
C9 C14 1.505(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.404(3) . ?
C17 C22 1.411(3) . ?
C22 C21 1.392(4) . ?
C22 C25 1.500(4) . ?
C21 C20 1.378(4) . ?
C21 H21 0.9500 . ?
C20 C19 1.392(4) . ?
C20 C24 1.511(4) . ?
C19 C18 1.383(4) . ?
C19 H19 0.9500 . ?
C18 C23 1.508(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 C27 1.499(3) . ?
C27 C32 1.407(3) . ?
C27 C28 1.413(3) . ?
C32 C31 1.393(3) . ?
C32 C33 1.496(3) . ?
C31 C30 1.380(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.381(4) . ?
C30 H30 0.9500 . ?
C29 C28 1.389(3) . ?
C29 H29 0.9500 . ?
C28 C42 1.499(3) . ?
C33 C34 1.394(3) . ?
C33 C38 1.409(3) . ?
C34 C35 1.396(3) . ?
C34 C39 1.515(3) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 C40 1.509(4) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C41 1.513(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.395(4) . ?
C42 C43 1.401(3) . ?
C47 C46 1.390(4) . ?
C47 C50 1.518(4) . ?
C46 C45 1.390(4) . ?
C46 H46 0.9500 . ?
C45 C44 1.382(4) . ?
C45 C49 1.514(3) . ?
C44 C43 1.390(3) . ?
C44 H44 0.9500 . ?
C43 C48 1.509(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C63 C64 1.515(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.508(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.522(13) 2_887 ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C55' C56' 1.495(8) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?

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
P1 Cu1 S4 107.22(3) . . ?
P1 Cu1 S1 124.37(3) . . ?
S4 Cu1 S1 125.65(3) . . ?
P1 Cu1 Cu2 125.18(2) . . ?
S4 Cu1 Cu2 63.956(18) . . ?
S1 Cu1 Cu2 95.223(19) . . ?
C26 S4 Cu1 110.81(8) . . ?
C26 S4 Cu2 79.45(8) . . ?
Cu1 S4 Cu2 65.414(18) . . ?
C57 P2 C59 102.96(13) . . ?
C57 P2 C61 104.22(11) . . ?
C59 P2 C61 103.50(12) . . ?
C57 P2 Cu2 113.08(9) . . ?
C59 P2 Cu2 117.98(9) . . ?
C61 P2 Cu2 113.56(8) . . ?
C58 C57 P2 111.75(18) . . ?
C58 C57 H57A 109.3 . . ?
P2 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
P2 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
P2 Cu2 S2 118.06(3) . . ?
P2 Cu2 S3 112.31(2) . . ?
S2 Cu2 S3 116.26(3) . . ?
P2 Cu2 S4 103.62(3) . . ?
S2 Cu2 S4 126.54(2) . . ?
S3 Cu2 S4 71.25(2) . . ?
P2 Cu2 Cu1 134.46(2) . . ?
S2 Cu2 Cu1 76.010(19) . . ?
S3 Cu2 Cu1 95.07(2) . . ?
S4 Cu2 Cu1 50.630(17) . . ?
C1 S2 Cu2 111.99(8) . . ?
C53 P1 C51 105.9(2) . . ?
C53 P1 C55 109.3(3) . . ?
C51 P1 C55 103.3(2) . . ?
C55' P1 C51' 99.9(3) . . ?
C55' P1 C53' 99.4(3) . . ?
C51' P1 C53' 98.9(3) . . ?
C53 P1 Cu1 120.70(17) . . ?
C55' P1 Cu1 123.3(2) . . ?
C51 P1 Cu1 108.10(17) . . ?
C55 P1 Cu1 108.14(18) . . ?
C51' P1 Cu1 115.38(19) . . ?
C53' P1 Cu1 115.91(19) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 S1 Cu1 97.00(8) . . ?
C60 C59 P2 112.53(19) . . ?
C60 C59 H59A 109.1 . . ?
P2 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
P2 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C26 S3 Cu2 87.79(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 P2 117.08(17) . . ?
C62 C61 H61A 108.0 . . ?
P2 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
P2 C61 H61B 108.0 . . ?
H61A C61 H61B 107.3 . . ?
C51' C52' H52A 109.5 . . ?
C51' C52' H52B 109.5 . . ?
H52A C52' H52B 109.5 . . ?
C51' C52' H52C 109.5 . . ?
H52A C52' H52C 109.5 . . ?
H52B C52' H52C 109.5 . . ?
C53' C54' H54A 109.5 . . ?
C53' C54' H54B 109.5 . . ?
H54A C54' H54B 109.5 . . ?
C53' C54' H54C 109.5 . . ?
H54A C54' H54C 109.5 . . ?
H54B C54' H54C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C51 P1 111.5(7) . . ?
C52 C51 H51A 109.3 . . ?
P1 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
P1 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52D 109.5 . . ?
C51 C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
C51 C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C54 C53 P1 114.0(6) . . ?
C54 C53 H53A 108.8 . . ?
P1 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
P1 C53 H53B 108.8 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
H54D C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C56 C55 P1 116.7(4) . . ?
C56 C55 H55A 108.1 . . ?
P1 C55 H55A 108.1 . . ?
C56 C55 H55B 108.1 . . ?
P1 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C2 C1 S1 119.05(16) . . ?
C2 C1 S2 117.40(16) . . ?
S1 C1 S2 123.55(13) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 119.27(19) . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 C8 118.6(2) . . ?
C2 C7 C8 122.26(19) . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C17 117.7(2) . . ?
C2 C3 C17 123.6(2) . . ?
C13 C8 C9 120.1(2) . . ?
C13 C8 C7 120.0(2) . . ?
C9 C8 C7 119.8(2) . . ?
C8 C13 C12 118.9(2) . . ?
C8 C13 C16 121.6(2) . . ?
C12 C13 C16 119.5(2) . . ?
C11 C12 C13 121.7(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 C15 121.6(3) . . ?
C12 C11 C15 120.2(3) . . ?
C11 C10 C9 122.3(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 C14 120.2(2) . . ?
C8 C9 C14 121.2(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C17 C22 119.5(2) . . ?
C18 C17 C3 120.1(2) . . ?
C22 C17 C3 120.0(2) . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 C25 120.6(2) . . ?
C17 C22 C25 120.8(2) . . ?
C20 C21 C22 122.7(2) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C24 121.7(3) . . ?
C19 C20 C24 120.7(3) . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 C23 120.0(2) . . ?
C17 C18 C23 120.8(2) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C26 S3 122.13(17) . . ?
C27 C26 S4 117.16(17) . . ?
S3 C26 S4 120.69(13) . . ?
C32 C27 C28 119.6(2) . . ?
C32 C27 C26 121.0(2) . . ?
C28 C27 C26 119.4(2) . . ?
C31 C32 C27 119.4(2) . . ?
C31 C32 C33 117.2(2) . . ?
C27 C32 C33 123.4(2) . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 C42 119.1(2) . . ?
C27 C28 C42 121.9(2) . . ?
C34 C33 C38 119.7(2) . . ?
C34 C33 C32 119.9(2) . . ?
C38 C33 C32 120.2(2) . . ?
C33 C34 C35 119.3(2) . . ?
C33 C34 C39 120.9(2) . . ?
C35 C34 C39 119.8(2) . . ?
C36 C35 C34 121.5(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 C40 120.6(3) . . ?
C35 C36 C40 120.9(3) . . ?
C36 C37 C38 121.8(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.2(2) . . ?
C37 C38 C41 120.3(2) . . ?
C33 C38 C41 120.4(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 119.7(2) . . ?
C47 C42 C28 120.4(2) . . ?
C43 C42 C28 119.8(2) . . ?
C46 C47 C42 119.1(2) . . ?
C46 C47 C50 119.9(3) . . ?
C42 C47 C50 121.0(2) . . ?
C45 C46 C47 122.2(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C44 C45 C46 117.6(2) . . ?
C44 C45 C49 120.8(2) . . ?
C46 C45 C49 121.6(2) . . ?
C45 C44 C43 122.2(2) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 C48 119.7(2) . . ?
C42 C43 C48 121.1(2) . . ?
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 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C63 113.4(5) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C65 114.0(5) . 2_887 ?
C64 C65 H65A 108.7 . . ?
C65 C65 H65A 108.7 2_887 . ?
C64 C65 H65B 108.7 . . ?
C65 C65 H65B 108.7 2_887 . ?
H65A C65 H65B 107.6 . . ?
C52' C51' P1 109.3(8) . . ?
C52' C51' H51C 109.8 . . ?
P1 C51' H51C 109.8 . . ?
C52' C51' H51D 109.8 . . ?
P1 C51' H51D 109.8 . . ?
H51C C51' H51D 108.3 . . ?
C54' C53' P1 112.2(7) . . ?
C54' C53' H53C 109.2 . . ?
P1 C53' H53C 109.2 . . ?
C54' C53' H53D 109.2 . . ?
P1 C53' H53D 109.2 . . ?
H53C C53' H53D 107.9 . . ?
C56' C55' P1 113.9(5) . . ?
C56' C55' H55C 108.8 . . ?
P1 C55' H55C 108.8 . . ?
C56' C55' H55D 108.8 . . ?
P1 C55' H55D 108.8 . . ?
H55C C55' H55D 107.7 . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C59 P2 C57 C58 -74.6(2) . . . . ?
C61 P2 C57 C58 177.6(2) . . . . ?
Cu2 P2 C57 C58 53.8(2) . . . . ?
C57 P2 C59 C60 -178.45(19) . . . . ?
C61 P2 C59 C60 -70.1(2) . . . . ?
Cu2 P2 C59 C60 56.3(2) . . . . ?
C57 P2 C61 C62 54.0(2) . . . . ?
C59 P2 C61 C62 -53.4(2) . . . . ?
Cu2 P2 C61 C62 177.49(16) . . . . ?
C53 P1 C51 C52 64.5(8) . . . . ?
C55 P1 C51 C52 179.4(8) . . . . ?
Cu1 P1 C51 C52 -66.1(8) . . . . ?
C51 P1 C53 C54 178.0(6) . . . . ?
C55 P1 C53 C54 67.2(6) . . . . ?
Cu1 P1 C53 C54 -59.0(6) . . . . ?
C53 P1 C55 C56 56.7(5) . . . . ?
C51 P1 C55 C56 -55.7(5) . . . . ?
Cu1 P1 C55 C56 -170.2(4) . . . . ?
Cu1 S1 C1 C2 -165.66(16) . . . . ?
Cu1 S1 C1 S2 14.20(14) . . . . ?
Cu2 S2 C1 C2 -148.24(14) . . . . ?
Cu2 S2 C1 S1 31.90(16) . . . . ?
S1 C1 C2 C3 78.6(2) . . . . ?
S2 C1 C2 C3 -101.2(2) . . . . ?
S1 C1 C2 C7 -103.4(2) . . . . ?
S2 C1 C2 C7 76.7(2) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C1 C2 C7 C6 -177.1(2) . . . . ?
C3 C2 C7 C8 -177.9(2) . . . . ?
C1 C2 C7 C8 4.1(3) . . . . ?
C2 C7 C6 C5 0.1(3) . . . . ?
C8 C7 C6 C5 178.9(2) . . . . ?
C7 C6 C5 C4 -0.8(4) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 C17 179.2(2) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 176.8(2) . . . . ?
C7 C2 C3 C17 -179.8(2) . . . . ?
C1 C2 C3 C17 -1.8(3) . . . . ?
C6 C7 C8 C13 82.4(3) . . . . ?
C2 C7 C8 C13 -98.8(3) . . . . ?
C6 C7 C8 C9 -94.5(3) . . . . ?
C2 C7 C8 C9 84.3(3) . . . . ?
C9 C8 C13 C12 -3.7(3) . . . . ?
C7 C8 C13 C12 179.4(2) . . . . ?
C9 C8 C13 C16 174.8(2) . . . . ?
C7 C8 C13 C16 -2.0(3) . . . . ?
C8 C13 C12 C11 1.5(3) . . . . ?
C16 C13 C12 C11 -177.0(2) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C13 C12 C11 C15 -179.4(2) . . . . ?
C12 C11 C10 C9 -1.8(4) . . . . ?
C15 C11 C10 C9 178.8(2) . . . . ?
C11 C10 C9 C8 -0.4(4) . . . . ?
C11 C10 C9 C14 177.6(2) . . . . ?
C13 C8 C9 C10 3.2(3) . . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C13 C8 C9 C14 -174.8(2) . . . . ?
C7 C8 C9 C14 2.1(3) . . . . ?
C4 C3 C17 C18 -88.9(3) . . . . ?
C2 C3 C17 C18 89.7(3) . . . . ?
C4 C3 C17 C22 84.5(3) . . . . ?
C2 C3 C17 C22 -97.0(3) . . . . ?
C18 C17 C22 C21 -1.9(3) . . . . ?
C3 C17 C22 C21 -175.3(2) . . . . ?
C18 C17 C22 C25 177.1(2) . . . . ?
C3 C17 C22 C25 3.7(3) . . . . ?
C17 C22 C21 C20 0.5(4) . . . . ?
C25 C22 C21 C20 -178.5(3) . . . . ?
C22 C21 C20 C19 1.3(4) . . . . ?
C22 C21 C20 C24 -178.6(3) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C24 C20 C19 C18 178.2(3) . . . . ?
C20 C19 C18 C17 0.3(4) . . . . ?
C20 C19 C18 C23 179.0(2) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C3 C17 C18 C19 174.9(2) . . . . ?
C22 C17 C18 C23 -177.2(2) . . . . ?
C3 C17 C18 C23 -3.8(3) . . . . ?
Cu2 S3 C26 C27 -169.58(18) . . . . ?
Cu2 S3 C26 S4 9.14(13) . . . . ?
Cu1 S4 C26 C27 -131.24(15) . . . . ?
Cu2 S4 C26 C27 170.33(17) . . . . ?
Cu1 S4 C26 S3 49.99(15) . . . . ?
Cu2 S4 C26 S3 -8.45(12) . . . . ?
S3 C26 C27 C32 75.8(3) . . . . ?
S4 C26 C27 C32 -102.9(2) . . . . ?
S3 C26 C27 C28 -106.2(2) . . . . ?
S4 C26 C27 C28 75.0(3) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
C26 C27 C32 C31 177.1(2) . . . . ?
C28 C27 C32 C33 -179.4(2) . . . . ?
C26 C27 C32 C33 -1.4(4) . . . . ?
C27 C32 C31 C30 1.1(4) . . . . ?
C33 C32 C31 C30 179.7(3) . . . . ?
C32 C31 C30 C29 -0.1(5) . . . . ?
C31 C30 C29 C28 -1.1(5) . . . . ?
C30 C29 C28 C27 1.2(5) . . . . ?
C30 C29 C28 C42 179.3(3) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 -178.2(2) . . . . ?
C32 C27 C28 C42 -178.2(2) . . . . ?
C26 C27 C28 C42 3.8(4) . . . . ?
C31 C32 C33 C34 -86.9(3) . . . . ?
C27 C32 C33 C34 91.6(3) . . . . ?
C31 C32 C33 C38 87.4(3) . . . . ?
C27 C32 C33 C38 -94.0(3) . . . . ?
C38 C33 C34 C35 0.6(3) . . . . ?
C32 C33 C34 C35 175.0(2) . . . . ?
C38 C33 C34 C39 -177.6(2) . . . . ?
C32 C33 C34 C39 -3.2(3) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C39 C34 C35 C36 179.0(2) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C34 C35 C36 C40 178.7(2) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C40 C36 C37 C38 -179.7(2) . . . . ?
C36 C37 C38 C33 1.2(3) . . . . ?
C36 C37 C38 C41 -176.0(2) . . . . ?
C34 C33 C38 C37 -1.5(3) . . . . ?
C32 C33 C38 C37 -175.9(2) . . . . ?
C34 C33 C38 C41 175.7(2) . . . . ?
C32 C33 C38 C41 1.3(3) . . . . ?
C29 C28 C42 C47 80.4(3) . . . . ?
C27 C28 C42 C47 -101.6(3) . . . . ?
C29 C28 C42 C43 -96.6(3) . . . . ?
C27 C28 C42 C43 81.4(3) . . . . ?
C43 C42 C47 C46 -2.2(4) . . . . ?
C28 C42 C47 C46 -179.2(2) . . . . ?
C43 C42 C47 C50 177.4(2) . . . . ?
C28 C42 C47 C50 0.4(4) . . . . ?
C42 C47 C46 C45 0.8(4) . . . . ?
C50 C47 C46 C45 -178.8(3) . . . . ?
C47 C46 C45 C44 0.5(4) . . . . ?
C47 C46 C45 C49 180.0(2) . . . . ?
C46 C45 C44 C43 -0.3(4) . . . . ?
C49 C45 C44 C43 -179.8(2) . . . . ?
C45 C44 C43 C42 -1.2(3) . . . . ?
C45 C44 C43 C48 177.0(2) . . . . ?
C47 C42 C43 C44 2.4(3) . . . . ?
C28 C42 C43 C44 179.4(2) . . . . ?
C47 C42 C43 C48 -175.7(2) . . . . ?
C28 C42 C43 C48 1.3(3) . . . . ?
C63 C64 C65 C65 -178.2(5) . . . 2_887 ?
C55' P1 C51' C52' -78.4(11) . . . . ?
C53' P1 C51' C52' -179.6(10) . . . . ?
Cu1 P1 C51' C52' 56.0(11) . . . . ?
C55' P1 C53' C54' -163.2(8) . . . . ?
C51' P1 C53' C54' -61.5(9) . . . . ?
Cu1 P1 C53' C54' 62.4(9) . . . . ?
C51' P1 C55' C56' -162.5(5) . . . . ?
C53' P1 C55' C56' -61.6(6) . . . . ?
Cu1 P1 C55' C56' 68.1(6) . . . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.067

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_MESCS2
_database_code_depnum_ccdc_archive 'CCDC 1491740'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H55 Cu P2 S2'
_chemical_formula_sum            'C37 H55 Cu P2 S2'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         689.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.887(2)
_cell_length_b                   11.899(2)
_cell_length_c                   25.649(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3628.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42386
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.794
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8296
_reflns_number_gt                8201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.0896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(3)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8296
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39374(3) 0.37918(3) 0.12757(2) 0.01251(8) Uani 1 1 d . . . . .
S1 S 0.23324(7) 0.45257(7) 0.07996(3) 0.01420(16) Uani 1 1 d . . . . .
S2 S 0.32375(7) 0.53726(7) 0.17763(3) 0.01417(16) Uani 1 1 d . . . . .
P1 P 0.35711(7) 0.21534(8) 0.16510(3) 0.01339(17) Uani 1 1 d . . . . .
P2 P 0.54347(7) 0.43672(7) 0.08205(3) 0.01253(17) Uani 1 1 d . . . . .
C1 C 0.2295(3) 0.5466(3) 0.12875(12) 0.0121(6) Uani 1 1 d . . . . .
C2 C 0.1426(3) 0.6380(3) 0.12777(13) 0.0124(6) Uani 1 1 d . . . . .
C3 C 0.1760(3) 0.7501(3) 0.12273(12) 0.0131(7) Uani 1 1 d . . . . .
C4 C 0.0940(3) 0.8338(3) 0.12149(12) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.1161 0.9101 0.1178 0.020 Uiso 1 1 calc R U . . .
C5 C -0.0198(3) 0.8074(3) 0.12562(14) 0.0192(7) Uani 1 1 d . . . . .
H5 H -0.0746 0.8655 0.1251 0.023 Uiso 1 1 calc R U . . .
C6 C -0.0526(3) 0.6969(3) 0.13047(13) 0.0171(7) Uani 1 1 d . . . . .
H6 H -0.1303 0.6791 0.1332 0.021 Uiso 1 1 calc R U . . .
C7 C 0.0266(3) 0.6112(3) 0.13146(12) 0.0131(6) Uani 1 1 d . . . . .
C8 C 0.2981(3) 0.7839(3) 0.11757(12) 0.0136(7) Uani 1 1 d . . . . .
C9 C 0.3503(3) 0.7815(3) 0.06825(12) 0.0134(6) Uani 1 1 d . . . . .
C10 C 0.4634(3) 0.8113(3) 0.06462(13) 0.0161(7) Uani 1 1 d . . . . .
H10 H 0.4987 0.8096 0.0314 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5264(3) 0.8433(3) 0.10756(13) 0.0162(7) Uani 1 1 d . . . . .
C12 C 0.4721(3) 0.8468(3) 0.15566(13) 0.0166(7) Uani 1 1 d . . . . .
H12 H 0.5136 0.8690 0.1856 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3587(3) 0.8187(3) 0.16135(12) 0.0142(7) Uani 1 1 d . . . . .
C14 C 0.2851(3) 0.7464(3) 0.02020(13) 0.0191(8) Uani 1 1 d . . . . .
H14A H 0.2550 0.6705 0.0252 0.029 Uiso 1 1 calc R U . . .
H14B H 0.3352 0.7470 -0.0101 0.029 Uiso 1 1 calc R U . . .
H14C H 0.2229 0.7990 0.0144 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6502(3) 0.8736(4) 0.10185(14) 0.0227(7) Uani 1 1 d . . . . .
H15A H 0.6784 0.9034 0.1350 0.034 Uiso 1 1 calc R U . . .
H15B H 0.6588 0.9305 0.0745 0.034 Uiso 1 1 calc R U . . .
H15C H 0.6930 0.8063 0.0924 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3036(3) 0.8266(3) 0.21437(12) 0.0191(7) Uani 1 1 d . . . . .
H16A H 0.2522 0.8910 0.2150 0.029 Uiso 1 1 calc R U . . .
H16B H 0.3615 0.8364 0.2412 0.029 Uiso 1 1 calc R U . . .
H16C H 0.2612 0.7575 0.2213 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0132(3) 0.4926(3) 0.13706(12) 0.0122(6) Uani 1 1 d . . . . .
C18 C -0.0488(3) 0.4320(3) 0.09309(12) 0.0129(6) Uani 1 1 d . . . . .
C19 C -0.0804(3) 0.3213(3) 0.09892(12) 0.0141(7) Uani 1 1 d . . . . .
H19 H -0.1019 0.2796 0.0690 0.017 Uiso 1 1 calc R U . . .
C20 C -0.0816(3) 0.2686(3) 0.14753(13) 0.0154(7) Uani 1 1 d . . . . .
C21 C -0.0503(3) 0.3311(3) 0.19071(12) 0.0148(7) Uani 1 1 d . . . . .
H21 H -0.0527 0.2970 0.2242 0.018 Uiso 1 1 calc R U . . .
C22 C -0.0157(3) 0.4417(3) 0.18654(12) 0.0149(7) Uani 1 1 d . . . . .
C23 C -0.0534(3) 0.4869(3) 0.04004(12) 0.0167(7) Uani 1 1 d . . . . .
H23A H -0.0755 0.4311 0.0139 0.025 Uiso 1 1 calc R U . . .
H23B H 0.0209 0.5172 0.0313 0.025 Uiso 1 1 calc R U . . .
H23C H -0.1086 0.5481 0.0406 0.025 Uiso 1 1 calc R U . . .
C24 C -0.1159(3) 0.1479(3) 0.15232(13) 0.0211(7) Uani 1 1 d . . . . .
H24A H -0.0495 0.0997 0.1487 0.032 Uiso 1 1 calc R U . . .
H24B H -0.1703 0.1296 0.1249 0.032 Uiso 1 1 calc R U . . .
H24C H -0.1504 0.1353 0.1865 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0186(3) 0.5065(3) 0.23439(13) 0.0193(7) Uani 1 1 d . . . . .
H25A H -0.0257 0.5758 0.2366 0.029 Uiso 1 1 calc R U . . .
H25B H 0.0987 0.5254 0.2322 0.029 Uiso 1 1 calc R U . . .
H25C H 0.0051 0.4606 0.2655 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2308(3) 0.2109(3) 0.20675(13) 0.0221(8) Uani 1 1 d . . . . .
H26A H 0.1651 0.2351 0.1859 0.026 Uiso 1 1 calc R U . . .
H26B H 0.2176 0.1322 0.2177 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2383(3) 0.2838(3) 0.25480(14) 0.0277(9) Uani 1 1 d . . . . .
H27A H 0.2995 0.2570 0.2771 0.042 Uiso 1 1 calc R U . . .
H27B H 0.1671 0.2801 0.2740 0.042 Uiso 1 1 calc R U . . .
H27C H 0.2531 0.3617 0.2445 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4636(3) 0.1498(3) 0.20746(12) 0.0170(7) Uani 1 1 d . . . . .
H28A H 0.4708 0.1951 0.2397 0.020 Uiso 1 1 calc R U . . .
H28B H 0.4371 0.0741 0.2176 0.020 Uiso 1 1 calc R U . . .
C29 C 0.5796(3) 0.1391(3) 0.18207(13) 0.0205(7) Uani 1 1 d . . . . .
H29A H 0.5732 0.0952 0.1499 0.031 Uiso 1 1 calc R U . . .
H29B H 0.6311 0.1011 0.2062 0.031 Uiso 1 1 calc R U . . .
H29C H 0.6088 0.2141 0.1739 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3260(3) 0.1013(3) 0.11941(13) 0.0192(7) Uani 1 1 d . . . . .
H30A H 0.3966 0.0782 0.1019 0.023 Uiso 1 1 calc R U . . .
H30B H 0.2975 0.0358 0.1392 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2402(3) 0.1329(4) 0.07820(15) 0.0289(9) Uani 1 1 d . . . . .
H31A H 0.1694 0.1541 0.0951 0.043 Uiso 1 1 calc R U . . .
H31B H 0.2273 0.0685 0.0551 0.043 Uiso 1 1 calc R U . . .
H31C H 0.2686 0.1964 0.0577 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6479(3) 0.3326(3) 0.06097(13) 0.0172(7) Uani 1 1 d . . . . .
H32A H 0.6992 0.3688 0.0356 0.021 Uiso 1 1 calc R U . . .
H32B H 0.6934 0.3104 0.0916 0.021 Uiso 1 1 calc R U . . .
C33 C 0.5999(3) 0.2277(3) 0.03635(13) 0.0232(8) Uani 1 1 d . . . . .
H33A H 0.5396 0.1980 0.0584 0.035 Uiso 1 1 calc R U . . .
H33B H 0.6594 0.1712 0.0328 0.035 Uiso 1 1 calc R U . . .
H33C H 0.5696 0.2460 0.0018 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6322(3) 0.5391(3) 0.11627(12) 0.0186(7) Uani 1 1 d . . . . .
H34A H 0.6991 0.5555 0.0945 0.022 Uiso 1 1 calc R U . . .
H34B H 0.5896 0.6100 0.1205 0.022 Uiso 1 1 calc R U . . .
C35 C 0.6713(3) 0.4993(3) 0.16965(13) 0.0211(8) Uani 1 1 d . . . . .
H35A H 0.6057 0.4810 0.1912 0.032 Uiso 1 1 calc R U . . .
H35B H 0.7149 0.5590 0.1865 0.032 Uiso 1 1 calc R U . . .
H35C H 0.7184 0.4323 0.1656 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5092(3) 0.5170(3) 0.02320(12) 0.0193(7) Uani 1 1 d . . . . .
H36A H 0.4631 0.5826 0.0336 0.023 Uiso 1 1 calc R U . . .
H36B H 0.5802 0.5462 0.0083 0.023 Uiso 1 1 calc R U . . .
C37 C 0.4466(3) 0.4539(3) -0.01948(12) 0.0220(8) Uani 1 1 d . . . . .
H37A H 0.4974 0.3996 -0.0359 0.033 Uiso 1 1 calc R U . . .
H37B H 0.4197 0.5073 -0.0457 0.033 Uiso 1 1 calc R U . . .
H37C H 0.3823 0.4140 -0.0043 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2175(10) . ?
Cu1 P2 2.2361(10) . ?
Cu1 S2 2.4247(10) . ?
Cu1 S1 2.4278(9) . ?
S1 C1 1.679(3) . ?
S2 C1 1.685(3) . ?
P1 C30 1.831(4) . ?
P1 C28 1.841(3) . ?
P1 C26 1.843(3) . ?
P2 C36 1.832(3) . ?
P2 C34 1.835(3) . ?
P2 C32 1.835(4) . ?
C1 C2 1.500(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.418(4) . ?
C3 C4 1.393(5) . ?
C3 C8 1.513(4) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9500 . ?
C7 C17 1.496(5) . ?
C8 C13 1.397(4) . ?
C8 C9 1.409(4) . ?
C9 C10 1.393(5) . ?
C9 C14 1.515(4) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 C15 1.522(5) . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 C16 1.512(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(4) . ?
C17 C22 1.406(5) . ?
C18 C19 1.377(5) . ?
C18 C23 1.511(4) . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 C24 1.498(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C25 1.506(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.510(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.516(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.511(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.522(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
P1 Cu1 P2 130.71(4) . . ?
P1 Cu1 S2 112.63(4) . . ?
P2 Cu1 S2 108.19(4) . . ?
P1 Cu1 S1 112.35(3) . . ?
P2 Cu1 S1 104.64(3) . . ?
S2 Cu1 S1 73.60(3) . . ?
C1 S1 Cu1 83.43(11) . . ?
C1 S2 Cu1 83.42(11) . . ?
C30 P1 C28 101.71(16) . . ?
C30 P1 C26 100.67(18) . . ?
C28 P1 C26 101.88(15) . . ?
C30 P1 Cu1 114.43(11) . . ?
C28 P1 Cu1 119.56(12) . . ?
C26 P1 Cu1 115.89(13) . . ?
C36 P2 C34 100.13(16) . . ?
C36 P2 C32 105.05(16) . . ?
C34 P2 C32 101.53(17) . . ?
C36 P2 Cu1 114.38(12) . . ?
C34 P2 Cu1 114.27(11) . . ?
C32 P2 Cu1 119.06(12) . . ?
C2 C1 S1 119.3(2) . . ?
C2 C1 S2 121.2(2) . . ?
S1 C1 S2 119.52(18) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.4(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C8 118.7(3) . . ?
C2 C3 C8 122.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 C17 118.7(3) . . ?
C2 C7 C17 121.7(3) . . ?
C13 C8 C9 120.1(3) . . ?
C13 C8 C3 120.2(3) . . ?
C9 C8 C3 119.7(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C14 120.6(3) . . ?
C8 C9 C14 120.7(3) . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C15 120.8(3) . . ?
C12 C11 C15 121.7(3) . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 119.0(3) . . ?
C8 C13 C16 121.2(3) . . ?
C12 C13 C16 119.8(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.8(3) . . ?
C18 C17 C7 120.2(3) . . ?
C22 C17 C7 120.0(3) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 C23 120.1(3) . . ?
C17 C18 C23 120.8(3) . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C24 121.5(3) . . ?
C19 C20 C24 120.5(3) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C17 119.0(3) . . ?
C21 C22 C25 120.3(3) . . ?
C17 C22 C25 120.6(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 114.1(3) . . ?
C27 C26 H26A 108.7 . . ?
P1 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
P1 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 113.8(2) . . ?
C29 C28 H28A 108.8 . . ?
P1 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
P1 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 113.5(3) . . ?
C31 C30 H30A 108.9 . . ?
P1 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
P1 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 115.2(3) . . ?
C33 C32 H32A 108.5 . . ?
P2 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 113.5(2) . . ?
C35 C34 H34A 108.9 . . ?
P2 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
P2 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P2 116.4(2) . . ?
C37 C36 H36A 108.2 . . ?
P2 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
P2 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 178.2(3) . . . . ?
Cu1 S1 C1 S2 -1.41(18) . . . . ?
Cu1 S2 C1 C2 -178.2(3) . . . . ?
Cu1 S2 C1 S1 1.41(18) . . . . ?
S1 C1 C2 C3 -114.7(3) . . . . ?
S2 C1 C2 C3 64.9(4) . . . . ?
S1 C1 C2 C7 64.7(4) . . . . ?
S2 C1 C2 C7 -115.7(3) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C7 C2 C3 C8 -178.8(3) . . . . ?
C1 C2 C3 C8 0.6(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C8 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C5 C6 C7 C17 179.7(3) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C1 C2 C7 C6 -180.0(3) . . . . ?
C3 C2 C7 C17 -179.8(3) . . . . ?
C1 C2 C7 C17 0.8(5) . . . . ?
C4 C3 C8 C13 84.4(4) . . . . ?
C2 C3 C8 C13 -96.8(4) . . . . ?
C4 C3 C8 C9 -94.8(4) . . . . ?
C2 C3 C8 C9 84.0(4) . . . . ?
C13 C8 C9 C10 1.8(5) . . . . ?
C3 C8 C9 C10 -179.0(3) . . . . ?
C13 C8 C9 C14 -178.6(3) . . . . ?
C3 C8 C9 C14 0.6(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C14 C9 C10 C11 -179.7(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C15 179.1(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C15 C11 C12 C13 -179.7(3) . . . . ?
C9 C8 C13 C12 -2.3(5) . . . . ?
C3 C8 C13 C12 178.5(3) . . . . ?
C9 C8 C13 C16 177.5(3) . . . . ?
C3 C8 C13 C16 -1.7(5) . . . . ?
C11 C12 C13 C8 1.2(5) . . . . ?
C11 C12 C13 C16 -178.6(3) . . . . ?
C6 C7 C17 C18 83.6(4) . . . . ?
C2 C7 C17 C18 -97.1(4) . . . . ?
C6 C7 C17 C22 -95.9(4) . . . . ?
C2 C7 C17 C22 83.4(4) . . . . ?
C22 C17 C18 C19 -3.3(5) . . . . ?
C7 C17 C18 C19 177.2(3) . . . . ?
C22 C17 C18 C23 176.4(3) . . . . ?
C7 C17 C18 C23 -3.2(5) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C23 C18 C19 C20 -177.4(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C18 C19 C20 C24 -179.7(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C24 C20 C21 C22 178.3(3) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C20 C21 C22 C25 -179.5(3) . . . . ?
C18 C17 C22 C21 1.9(5) . . . . ?
C7 C17 C22 C21 -178.5(3) . . . . ?
C18 C17 C22 C25 -178.0(3) . . . . ?
C7 C17 C22 C25 1.6(4) . . . . ?
C30 P1 C26 C27 170.5(3) . . . . ?
C28 P1 C26 C27 66.0(3) . . . . ?
Cu1 P1 C26 C27 -65.5(3) . . . . ?
C30 P1 C28 C29 74.9(3) . . . . ?
C26 P1 C28 C29 178.6(3) . . . . ?
Cu1 P1 C28 C29 -52.2(3) . . . . ?
C28 P1 C30 C31 -178.8(3) . . . . ?
C26 P1 C30 C31 76.5(3) . . . . ?
Cu1 P1 C30 C31 -48.5(3) . . . . ?
C36 P2 C32 C33 -82.9(3) . . . . ?
C34 P2 C32 C33 173.2(2) . . . . ?
Cu1 P2 C32 C33 46.8(3) . . . . ?
C36 P2 C34 C35 177.1(3) . . . . ?
C32 P2 C34 C35 -75.1(3) . . . . ?
Cu1 P2 C34 C35 54.4(3) . . . . ?
C34 P2 C36 C37 172.6(3) . . . . ?
C32 P2 C36 C37 67.6(3) . . . . ?
Cu1 P2 C36 C37 -64.8(3) . . . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.047

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_RT2
_database_code_depnum_ccdc_archive 'CCDC 1491741'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C49 H79 Cu P2 S2'
_chemical_formula_sum            'C49 H79 Cu P2 S2'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      297(2)
_chemical_formula_weight         857.72

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.6652(3)
_cell_length_b                   26.0431(5)
_cell_length_c                   14.8022(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.3470(10)
_cell_angle_gamma                90
_cell_volume                     5258.88(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      65.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.101
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8899
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         65.197
_diffrn_reflns_theta_full        65.197
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8899
_reflns_number_gt                7402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          
;
 Refined as a 2-component twin.

 The sample undergoes a phase transition below room temperature which  is
 not complete at 100K so the data was collected at room temperature.  The
 data crystal was both twinned and has extensive disorder about the etheyl
 groups on the phosphines and the isopropyl groups.  This disorder is such
 that it is likely not to be fully described with the two-position model
 employed, but further additions to the model were deemed not useful.  The
 connevctivity is established and bonding around the metal center is well
 defined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1629P)²+1.9786P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8899
_refine_ls_number_parameters     489
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2458
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52292(4) 0.05360(2) 0.74888(4) 0.0794(3) Uani 1 1 d . . . . .
S1 S 0.40801(7) 0.10033(4) 0.64654(7) 0.0752(3) Uani 1 1 d . . . . .
P1 P 0.48503(9) -0.02929(4) 0.74741(10) 0.0944(4) Uani 1 1 d D . . . .
C1 C 0.3664(2) 0.12244(12) 0.7424(2) 0.0642(8) Uani 1 1 d . . . . .
S2 S 0.41610(8) 0.10297(4) 0.84203(7) 0.0847(3) Uani 1 1 d . . . . .
P2 P 0.67144(8) 0.08909(5) 0.75311(11) 0.0977(4) Uani 1 1 d . . . . .
C2 C 0.2841(2) 0.16057(12) 0.7387(3) 0.0723(9) Uani 1 1 d . . . . .
C3 C 0.1867(3) 0.14387(13) 0.7375(3) 0.0787(10) Uani 1 1 d . . . . .
C4 C 0.1116(3) 0.18018(17) 0.7299(4) 0.1125(18) Uani 1 1 d . . . . .
H4 H 0.0467 0.1693 0.7283 0.135 Uiso 1 1 calc R U . . .
C5 C 0.1317(4) 0.23177(19) 0.7247(6) 0.148(3) Uani 1 1 d . . . . .
H5 H 0.0810 0.2555 0.7183 0.178 Uiso 1 1 calc R U . . .
C6 C 0.2273(4) 0.24779(16) 0.7289(5) 0.128(2) Uani 1 1 d . . . . .
H6 H 0.2408 0.2828 0.7281 0.154 Uiso 1 1 calc R U . . .
C7 C 0.3040(3) 0.21358(14) 0.7344(4) 0.0906(13) Uani 1 1 d . . . . .
C8 C 0.1588(2) 0.08810(13) 0.7459(3) 0.0700(9) Uani 1 1 d . . . . .
C9 C 0.1382(3) 0.05892(13) 0.6677(3) 0.0701(9) Uani 1 1 d . . . . .
C10 C 0.1087(3) 0.00871(15) 0.6782(3) 0.0837(11) Uani 1 1 d . . . . .
H10 H 0.0955 -0.0109 0.6263 0.100 Uiso 1 1 calc R U . . .
C11 C 0.0978(3) -0.01376(17) 0.7594(4) 0.0930(12) Uani 1 1 d . . . . .
C12 C 0.1183(4) 0.0157(2) 0.8359(4) 0.1001(14) Uani 1 1 d . . . . .
H12 H 0.1111 0.0010 0.8924 0.120 Uiso 1 1 calc R U . . .
C13 C 0.1489(3) 0.06612(19) 0.8315(3) 0.0871(11) Uani 1 1 d . . . . .
C14 C 0.1439(4) 0.08067(18) 0.5731(3) 0.0915(12) Uani 1 1 d . . . . .
H14 H 0.1853 0.1114 0.5780 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0412(5) 0.0980(3) 0.5376(5) 0.146(3) Uani 1 1 d . . . . .
H15A H 0.0140 0.1206 0.5809 0.220 Uiso 1 1 calc R U . . .
H15B H 0.0459 0.1158 0.4812 0.220 Uiso 1 1 calc R U . . .
H15C H -0.0004 0.0685 0.5285 0.220 Uiso 1 1 calc R U . . .
C16 C 0.1883(5) 0.0451(2) 0.5059(4) 0.1166(17) Uani 1 1 d . . . . .
H16A H 0.1890 0.0618 0.4481 0.175 Uiso 1 1 calc R U . . .
H16B H 0.2541 0.0366 0.5268 0.175 Uiso 1 1 calc R U . . .
H16C H 0.1498 0.0143 0.5001 0.175 Uiso 1 1 calc R U . . .
C17 C 0.0619(6) -0.0695(3) 0.7660(6) 0.147(3) Uani 0.548(15) 1 d . . P A 1
H17 H 0.0810 -0.0849 0.7092 0.177 Uiso 0.548(15) 1 calc R U P A 1
C18 C -0.0523(10) -0.0717(5) 0.7572(10) 0.132(5) Uiso 0.548(15) 1 d . . P A 1
H18A H -0.0762 -0.0482 0.7111 0.197 Uiso 0.548(15) 1 calc R U P A 1
H18B H -0.0730 -0.1059 0.7411 0.197 Uiso 0.548(15) 1 calc R U P A 1
H18C H -0.0780 -0.0624 0.8139 0.197 Uiso 0.548(15) 1 calc R U P A 1
C19 C 0.1019(12) -0.1018(4) 0.8300(13) 0.151(7) Uani 0.548(15) 1 d . . P A 1
H19A H 0.0709 -0.1348 0.8242 0.227 Uiso 0.548(15) 1 calc R U P A 1
H19B H 0.1708 -0.1054 0.8221 0.227 Uiso 0.548(15) 1 calc R U P A 1
H19C H 0.0924 -0.0880 0.8890 0.227 Uiso 0.548(15) 1 calc R U P A 1
C20 C 0.1662(5) 0.0980(3) 0.9162(4) 0.128(2) Uani 1 1 d . . . . .
H20 H 0.2081 0.1270 0.9016 0.154 Uiso 1 1 calc R U . . .
C21 C 0.0681(6) 0.1197(4) 0.9442(6) 0.193(4) Uani 1 1 d . . . . .
H21A H 0.0788 0.1400 0.9981 0.289 Uiso 1 1 calc R U . . .
H21B H 0.0397 0.1408 0.8964 0.289 Uiso 1 1 calc R U . . .
H21C H 0.0243 0.0920 0.9558 0.289 Uiso 1 1 calc R U . . .
C22 C 0.2200(6) 0.0671(4) 0.9952(4) 0.169(3) Uani 1 1 d . . . . .
H22A H 0.2293 0.0888 1.0474 0.254 Uiso 1 1 calc R U . . .
H22B H 0.1810 0.0379 1.0099 0.254 Uiso 1 1 calc R U . . .
H22C H 0.2825 0.0557 0.9768 0.254 Uiso 1 1 calc R U . . .
C23 C 0.4078(3) 0.23368(13) 0.7400(4) 0.0853(12) Uani 1 1 d . . . . .
C24 C 0.4554(4) 0.24347(15) 0.6610(4) 0.0993(15) Uani 1 1 d . . . . .
C25 C 0.5497(4) 0.26461(17) 0.6692(5) 0.1125(17) Uani 1 1 d . . . . .
H25 H 0.5827 0.2712 0.6172 0.135 Uiso 1 1 calc R U . . .
C26 C 0.5946(4) 0.27581(18) 0.7524(5) 0.1146(19) Uani 1 1 d . . . . .
C27 C 0.5469(4) 0.2665(2) 0.8271(5) 0.1095(16) Uani 1 1 d . . . . .
H27 H 0.5777 0.2745 0.8830 0.131 Uiso 1 1 calc R U . . .
C28 C 0.4536(4) 0.24546(17) 0.8247(4) 0.1011(15) Uani 1 1 d . . . . .
C29 C 0.4061(5) 0.2336(2) 0.5661(4) 0.120(2) Uani 1 1 d . . . . .
H29 H 0.3534 0.2087 0.5730 0.144 Uiso 1 1 calc R U . . .
C30 C 0.3583(7) 0.2840(3) 0.5292(6) 0.178(4) Uani 1 1 d . . . . .
H30A H 0.3156 0.2975 0.5726 0.268 Uiso 1 1 calc R U . . .
H30B H 0.4086 0.3087 0.5187 0.268 Uiso 1 1 calc R U . . .
H30C H 0.3212 0.2770 0.4735 0.268 Uiso 1 1 calc R U . . .
C31 C 0.4740(7) 0.2116(3) 0.4988(5) 0.154(3) Uani 1 1 d . . . . .
H31A H 0.4383 0.2065 0.4417 0.231 Uiso 1 1 calc R U . . .
H31B H 0.5271 0.2350 0.4912 0.231 Uiso 1 1 calc R U . . .
H31C H 0.4995 0.1793 0.5207 0.231 Uiso 1 1 calc R U . . .
C32 C 0.6991(5) 0.3006(3) 0.7561(7) 0.158(3) Uani 0.7 1 d D . P B 1
H32 H 0.6967 0.3266 0.7081 0.190 Uiso 0.7 1 calc R U P B 1
C35 C 0.4028(5) 0.2388(2) 0.9120(5) 0.128(2) Uani 1 1 d . . . . .
H35 H 0.3522 0.2126 0.9004 0.154 Uiso 1 1 calc R U . . .
C36 C 0.3490(7) 0.2890(3) 0.9345(7) 0.189(4) Uani 1 1 d . . . . .
H36A H 0.3076 0.2994 0.8831 0.283 Uiso 1 1 calc R U . . .
H36B H 0.3097 0.2833 0.9852 0.283 Uiso 1 1 calc R U . . .
H36C H 0.3962 0.3154 0.9492 0.283 Uiso 1 1 calc R U . . .
C37 C 0.4695(7) 0.2191(4) 0.9875(5) 0.170(3) Uani 1 1 d . . . . .
H37A H 0.4336 0.2156 1.0411 0.255 Uiso 1 1 calc R U . . .
H37B H 0.4949 0.1862 0.9713 0.255 Uiso 1 1 calc R U . . .
H37C H 0.5227 0.2427 0.9989 0.255 Uiso 1 1 calc R U . . .
C17' C 0.0619(6) -0.0695(3) 0.7660(6) 0.147(3) Uani 0.452(15) 1 d . . P A 2
H17' H 0.0171 -0.0648 0.7125 0.177 Uiso 0.452(15) 1 calc R U P A 2
C19' C 0.1115(15) -0.1047(4) 0.7235(18) 0.176(11) Uani 0.452(15) 1 d . . P A 2
H19D H 0.1614 -0.0883 0.6906 0.264 Uiso 0.452(15) 1 calc R U P A 2
H19E H 0.1415 -0.1281 0.7668 0.264 Uiso 0.452(15) 1 calc R U P A 2
H19F H 0.0678 -0.1231 0.6821 0.264 Uiso 0.452(15) 1 calc R U P A 2
C18' C -0.022(2) -0.0669(10) 0.8273(19) 0.208(11) Uiso 0.452(15) 1 d . . P A 2
H18D H -0.0344 -0.0317 0.8427 0.312 Uiso 0.452(15) 1 calc R U P A 2
H18E H -0.0801 -0.0811 0.7967 0.312 Uiso 0.452(15) 1 calc R U P A 2
H18F H -0.0064 -0.0861 0.8815 0.312 Uiso 0.452(15) 1 calc R U P A 2
C44 C 0.6928(5) 0.1341(3) 0.8475(5) 0.149(3) Uani 1 1 d . . . . .
H44A H 0.7558 0.1508 0.8426 0.178 Uiso 1 1 calc R U . . .
H44B H 0.6425 0.1604 0.8441 0.178 Uiso 1 1 calc R U . . .
C48 C 0.6904(6) 0.1326(3) 0.6574(5) 0.142(2) Uani 1 1 d . . . . .
H48A H 0.6392 0.1584 0.6538 0.170 Uiso 1 1 calc R U . . .
H48B H 0.7529 0.1500 0.6672 0.170 Uiso 1 1 calc R U . . .
C46 C 0.7763(4) 0.0459(3) 0.7524(8) 0.195(4) Uani 1 1 d . U . . .
H46A H 0.7735 0.0218 0.8022 0.233 Uiso 1 1 calc R U . . .
H46B H 0.7729 0.0264 0.6965 0.233 Uiso 1 1 calc R U . . .
C49 C 0.6889(9) 0.1035(4) 0.5717(6) 0.204(5) Uani 1 1 d . . . . .
H49A H 0.6989 0.1266 0.5226 0.306 Uiso 1 1 calc R U . . .
H49B H 0.7403 0.0783 0.5751 0.306 Uiso 1 1 calc R U . . .
H49C H 0.6267 0.0867 0.5617 0.306 Uiso 1 1 calc R U . . .
C45 C 0.6916(9) 0.1068(6) 0.9383(6) 0.258(8) Uani 1 1 d . . . . .
H45A H 0.7029 0.1313 0.9863 0.387 Uiso 1 1 calc R U . . .
H45B H 0.6289 0.0908 0.9438 0.387 Uiso 1 1 calc R U . . .
H45C H 0.7420 0.0811 0.9422 0.387 Uiso 1 1 calc R U . . .
C38' C 0.3655(9) -0.0464(5) 0.6980(11) 0.200 Uiso 0.7 1 d D U P C 1
H38A H 0.3166 -0.0308 0.7342 0.240 Uiso 0.7 1 calc R U P C 1
H38B H 0.3583 -0.0312 0.6382 0.240 Uiso 0.7 1 calc R U P C 1
C47 C 0.8768(6) 0.0759(6) 0.7613(12) 0.321(9) Uani 1 1 d . U . . .
H47A H 0.9300 0.0519 0.7607 0.481 Uiso 1 1 calc R U . . .
H47B H 0.8803 0.0993 0.7115 0.481 Uiso 1 1 calc R U . . .
H47C H 0.8810 0.0947 0.8171 0.481 Uiso 1 1 calc R U . . .
C42' C 0.5684(10) -0.0711(6) 0.6788(8) 0.200 Uiso 0.7 1 d D U P C 1
H42A H 0.6355 -0.0696 0.7038 0.240 Uiso 0.7 1 calc R U P C 1
H42B H 0.5467 -0.1066 0.6784 0.240 Uiso 0.7 1 calc R U P C 1
C42 C 0.5733(17) -0.0749(10) 0.801(2) 0.200 Uiso 0.3 1 d D U P C 2
H42C H 0.6336 -0.0757 0.7699 0.240 Uiso 0.3 1 calc R U P C 2
H42D H 0.5886 -0.0659 0.8642 0.240 Uiso 0.3 1 calc R U P C 2
C40 C 0.3665(15) -0.0440(13) 0.7956(18) 0.200 Uiso 0.3 1 d D U P C 2
H40A H 0.3164 -0.0223 0.7663 0.240 Uiso 0.3 1 calc R U P C 2
H40B H 0.3494 -0.0793 0.7816 0.240 Uiso 0.3 1 calc R U P C 2
C40' C 0.5055(12) -0.0633(6) 0.8575(7) 0.200 Uiso 0.7 1 d D U P C 1
H40C H 0.4612 -0.0924 0.8542 0.240 Uiso 0.7 1 calc R U P C 1
H40D H 0.5711 -0.0776 0.8570 0.240 Uiso 0.7 1 calc R U P C 1
C38 C 0.4681(19) -0.0542(13) 0.6295(11) 0.200 Uiso 0.3 1 d D U P C 2
H38C H 0.4252 -0.0839 0.6273 0.240 Uiso 0.3 1 calc R U P C 2
H38D H 0.4394 -0.0280 0.5896 0.240 Uiso 0.3 1 calc R U P C 2
C39 C 0.571(3) -0.0691(14) 0.6003(19) 0.200 Uiso 0.3 1 d D U P C 2
H39A H 0.5663 -0.0822 0.5396 0.300 Uiso 0.3 1 calc R U P C 2
H39B H 0.6129 -0.0394 0.6029 0.300 Uiso 0.3 1 calc R U P C 2
H39C H 0.5988 -0.0950 0.6404 0.300 Uiso 0.3 1 calc R U P C 2
C39' C 0.3421(11) -0.1038(5) 0.6889(11) 0.200 Uiso 0.7 1 d D U P C 1
H39D H 0.2770 -0.1081 0.6620 0.300 Uiso 0.7 1 calc R U P C 1
H39E H 0.3883 -0.1198 0.6514 0.300 Uiso 0.7 1 calc R U P C 1
H39F H 0.3464 -0.1195 0.7478 0.300 Uiso 0.7 1 calc R U P C 1
C43' C 0.5598(13) -0.0481(6) 0.5810(8) 0.200 Uiso 0.7 1 d D U P C 1
H43A H 0.6003 -0.0674 0.5425 0.300 Uiso 0.7 1 calc R U P C 1
H43B H 0.4929 -0.0497 0.5578 0.300 Uiso 0.7 1 calc R U P C 1
H43C H 0.5812 -0.0129 0.5829 0.300 Uiso 0.7 1 calc R U P C 1
C41' C 0.4985(13) -0.0431(6) 0.9437(9) 0.200 Uiso 0.7 1 d D U P C 1
H41A H 0.5129 -0.0694 0.9879 0.300 Uiso 0.7 1 calc R U P C 1
H41B H 0.5444 -0.0154 0.9527 0.300 Uiso 0.7 1 calc R U P C 1
H41C H 0.4332 -0.0305 0.9499 0.300 Uiso 0.7 1 calc R U P C 1
C41 C 0.366(3) -0.0367(15) 0.8927(19) 0.200 Uiso 0.3 1 d D U P C 2
H41D H 0.3019 -0.0450 0.9125 0.300 Uiso 0.3 1 calc R U P C 2
H41E H 0.4137 -0.0587 0.9226 0.300 Uiso 0.3 1 calc R U P C 2
H41F H 0.3806 -0.0015 0.9073 0.300 Uiso 0.3 1 calc R U P C 2
C43 C 0.521(3) -0.1262(13) 0.794(2) 0.200 Uiso 0.3 1 d D U P C 2
H43D H 0.5621 -0.1526 0.8209 0.300 Uiso 0.3 1 calc R U P C 2
H43E H 0.4611 -0.1244 0.8251 0.300 Uiso 0.3 1 calc R U P C 2
H43F H 0.5057 -0.1342 0.7314 0.300 Uiso 0.3 1 calc R U P C 2
C33 C 0.7242(7) 0.3287(5) 0.8400(8) 0.242(6) Uani 1 1 d . U . . .
H33A H 0.6709 0.3510 0.8533 0.363 Uiso 1 1 calc R U . B 1
H33B H 0.7358 0.3047 0.8887 0.363 Uiso 1 1 calc R U . B 1
H33C H 0.7821 0.3488 0.8330 0.363 Uiso 1 1 calc R U . B 1
C34 C 0.7782(7) 0.2679(5) 0.7370(12) 0.182(6) Uani 0.7 1 d D U P B 1
H34A H 0.7622 0.2493 0.6821 0.272 Uiso 0.7 1 calc R U P B 1
H34B H 0.8361 0.2880 0.7302 0.272 Uiso 0.7 1 calc R U P B 1
H34C H 0.7897 0.2440 0.7860 0.272 Uiso 0.7 1 calc R U P B 1
C34' C 0.7429(17) 0.3061(18) 0.6680(15) 0.203(15) Uani 0.3 1 d D U P B 2
H34D H 0.7117 0.2826 0.6253 0.305 Uiso 0.3 1 calc R U P B 2
H34E H 0.7338 0.3406 0.6464 0.305 Uiso 0.3 1 calc R U P B 2
H34F H 0.8117 0.2985 0.6748 0.305 Uiso 0.3 1 calc R U P B 2
C32' C 0.6991(5) 0.3006(3) 0.7561(7) 0.158(3) Uani 0.3 1 d D . P B 2
H32' H 0.7346 0.2692 0.7740 0.190 Uiso 0.3 1 calc R U P B 2


_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 P1 2.2198(13) . ?
Cu1 P2 2.2277(12) . ?
Cu1 S2 2.4331(12) . ?
Cu1 S1 2.4420(11) . ?
S1 C1 1.662(4) . ?
P1 C38' 1.806(11) . ?
P1 C42 1.843(16) . ?
P1 C40 1.847(16) . ?
P1 C40' 1.862(11) . ?
P1 C38 1.864(16) . ?
P1 C42' 1.911(11) . ?
C1 C2 1.499(4) . ?
C1 S2 1.666(4) . ?
P2 C46 1.822(6) . ?
P2 C44 1.834(7) . ?
P2 C48 1.844(7) . ?
C2 C3 1.399(5) . ?
C2 C7 1.409(5) . ?
C3 C4 1.395(5) . ?
C3 C8 1.508(5) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 C23 1.510(6) . ?
C8 C9 1.399(5) . ?
C8 C13 1.405(6) . ?
C9 C10 1.380(5) . ?
C9 C14 1.517(6) . ?
C10 C11 1.354(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 C17' 1.538(7) . ?
C11 C17 1.538(7) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 C20 1.510(7) . ?
C14 C16 1.512(8) . ?
C14 C15 1.538(8) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.357(14) . ?
C17 C18 1.560(15) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.535(10) . ?
C20 C22 1.566(10) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.395(7) . ?
C23 C28 1.401(7) . ?
C24 C25 1.400(7) . ?
C24 C29 1.543(7) . ?
C25 C26 1.374(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.338(9) . ?
C26 C32' 1.567(8) . ?
C26 C32 1.567(8) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9300 . ?
C28 C35 1.512(9) . ?
C29 C31 1.513(10) . ?
C29 C30 1.551(8) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.418(11) . ?
C32 C33 1.464(12) . ?
C32 H32 0.9800 . ?
C35 C37 1.492(11) . ?
C35 C36 1.545(10) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C17' C19' 1.321(19) . ?
C17' C18' 1.51(3) . ?
C17' H17' 0.9800 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C44 C45 1.522(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C48 C49 1.477(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C46 C47 1.578(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C38' C39' 1.533(13) . ?
C38' H38A 0.9700 . ?
C38' H38B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C42' C43' 1.565(13) . ?
C42' H42A 0.9700 . ?
C42' H42B 0.9700 . ?
C42 C43 1.519(19) . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C40 C41 1.451(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40' C41' 1.388(13) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C38 C39 1.549(19) . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C43' H43A 0.9600 . ?
C43' H43B 0.9600 . ?
C43' H43C 0.9600 . ?
C41' H41A 0.9600 . ?
C41' H41B 0.9600 . ?
C41' H41C 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C33 C32' 1.464(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34' C32' 1.473(18) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C32' H32' 0.9800 . ?

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
P1 Cu1 P2 127.98(5) . . ?
P1 Cu1 S2 111.85(5) . . ?
P2 Cu1 S2 109.92(5) . . ?
P1 Cu1 S1 109.72(5) . . ?
P2 Cu1 S1 111.25(5) . . ?
S2 Cu1 S1 72.72(4) . . ?
C1 S1 Cu1 83.25(11) . . ?
C42 P1 C40 105.4(11) . . ?
C38' P1 C40' 108.8(7) . . ?
C42 P1 C38 103.0(10) . . ?
C40 P1 C38 103.1(10) . . ?
C38' P1 C42' 101.3(6) . . ?
C40' P1 C42' 97.5(6) . . ?
C38' P1 Cu1 116.7(4) . . ?
C42 P1 Cu1 118.5(9) . . ?
C40 P1 Cu1 114.0(11) . . ?
C40' P1 Cu1 115.6(5) . . ?
C38 P1 Cu1 111.3(11) . . ?
C42' P1 Cu1 114.5(5) . . ?
C2 C1 S1 119.5(3) . . ?
C2 C1 S2 120.0(3) . . ?
S1 C1 S2 120.56(19) . . ?
C1 S2 Cu1 83.45(12) . . ?
C46 P2 C44 108.0(5) . . ?
C46 P2 C48 103.2(4) . . ?
C44 P2 C48 99.7(4) . . ?
C46 P2 Cu1 117.3(3) . . ?
C44 P2 Cu1 113.0(2) . . ?
C48 P2 Cu1 113.7(2) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 120.3(3) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 C8 118.1(3) . . ?
C2 C3 C8 122.9(3) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 C23 119.3(4) . . ?
C2 C7 C23 121.3(3) . . ?
C9 C8 C13 120.0(4) . . ?
C9 C8 C3 119.7(4) . . ?
C13 C8 C3 120.3(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C14 119.2(4) . . ?
C8 C9 C14 122.8(3) . . ?
C11 C10 C9 123.9(4) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 117.4(4) . . ?
C10 C11 C17' 121.1(6) . . ?
C12 C11 C17' 121.4(5) . . ?
C10 C11 C17 121.1(6) . . ?
C12 C11 C17 121.4(5) . . ?
C11 C12 C13 122.4(5) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 118.4(4) . . ?
C12 C13 C20 121.1(5) . . ?
C8 C13 C20 120.5(5) . . ?
C16 C14 C9 115.0(4) . . ?
C16 C14 C15 110.4(5) . . ?
C9 C14 C15 109.3(5) . . ?
C16 C14 H14 107.3 . . ?
C9 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C11 120.8(9) . . ?
C19 C17 C18 113.4(9) . . ?
C11 C17 C18 110.5(7) . . ?
C19 C17 H17 103.2 . . ?
C11 C17 H17 103.2 . . ?
C18 C17 H17 103.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C21 109.3(5) . . ?
C13 C20 C22 112.4(6) . . ?
C21 C20 C22 111.5(6) . . ?
C13 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.2(4) . . ?
C24 C23 C7 120.0(4) . . ?
C28 C23 C7 119.7(5) . . ?
C23 C24 C25 118.1(5) . . ?
C23 C24 C29 122.2(5) . . ?
C25 C24 C29 119.7(6) . . ?
C26 C25 C24 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 C32' 122.2(6) . . ?
C25 C26 C32' 118.5(7) . . ?
C27 C26 C32 122.2(6) . . ?
C25 C26 C32 118.5(7) . . ?
C26 C27 C28 122.8(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C23 118.1(6) . . ?
C27 C28 C35 119.4(5) . . ?
C23 C28 C35 122.4(5) . . ?
C31 C29 C24 114.3(6) . . ?
C31 C29 C30 110.4(6) . . ?
C24 C29 C30 109.4(5) . . ?
C31 C29 H29 107.5 . . ?
C24 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 109.1(9) . . ?
C34 C32 C26 116.6(6) . . ?
C33 C32 C26 113.8(8) . . ?
C34 C32 H32 105.5 . . ?
C33 C32 H32 105.5 . . ?
C26 C32 H32 105.5 . . ?
C37 C35 C28 113.0(6) . . ?
C37 C35 C36 114.0(6) . . ?
C28 C35 C36 109.6(7) . . ?
C37 C35 H35 106.6 . . ?
C28 C35 H35 106.6 . . ?
C36 C35 H35 106.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19' C17' C18' 138.6(14) . . ?
C19' C17' C11 116.7(9) . . ?
C18' C17' C11 104.6(12) . . ?
C19' C17' H17' 91.0 . . ?
C18' C17' H17' 91.0 . . ?
C11 C17' H17' 91.0 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C45 C44 P2 111.4(7) . . ?
C45 C44 H44A 109.3 . . ?
P2 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
P2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C49 C48 P2 110.5(6) . . ?
C49 C48 H48A 109.6 . . ?
P2 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
P2 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C47 C46 P2 112.0(7) . . ?
C47 C46 H46A 109.2 . . ?
P2 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
P2 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39' C38' P1 117.1(10) . . ?
C39' C38' H38A 108.0 . . ?
P1 C38' H38A 108.0 . . ?
C39' C38' H38B 108.0 . . ?
P1 C38' H38B 108.0 . . ?
H38A C38' H38B 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43' C42' P1 104.9(9) . . ?
C43' C42' H42A 110.8 . . ?
P1 C42' H42A 110.8 . . ?
C43' C42' H42B 110.8 . . ?
P1 C42' H42B 110.8 . . ?
H42A C42' H42B 108.8 . . ?
C43 C42 P1 103.9(19) . . ?
C43 C42 H42C 111.0 . . ?
P1 C42 H42C 111.0 . . ?
C43 C42 H42D 111.0 . . ?
P1 C42 H42D 111.0 . . ?
H42C C42 H42D 109.0 . . ?
C41 C40 P1 114(2) . . ?
C41 C40 H40A 108.6 . . ?
P1 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
P1 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C41' C40' P1 127.5(12) . . ?
C41' C40' H40C 105.5 . . ?
P1 C40' H40C 105.4 . . ?
C41' C40' H40D 105.4 . . ?
P1 C40' H40D 105.4 . . ?
H40C C40' H40D 106.0 . . ?
C39 C38 P1 106.4(14) . . ?
C39 C38 H38C 110.4 . . ?
P1 C38 H38C 110.4 . . ?
C39 C38 H38D 110.4 . . ?
P1 C38 H38D 110.4 . . ?
H38C C38 H38D 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C42' C43' H43A 109.5 . . ?
C42' C43' H43B 109.5 . . ?
H43A C43' H43B 109.5 . . ?
C42' C43' H43C 109.5 . . ?
H43A C43' H43C 109.5 . . ?
H43B C43' H43C 109.5 . . ?
C40' C41' H41A 109.5 . . ?
C40' C41' H41B 109.5 . . ?
H41A C41' H41B 109.5 . . ?
C40' C41' H41C 109.5 . . ?
H41A C41' H41C 109.5 . . ?
H41B C41' H41C 109.5 . . ?
C40 C41 H41D 109.5 . . ?
C40 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33 C32' C34' 128.1(14) . . ?
C33 C32' C26 113.8(8) . . ?
C34' C32' C26 115.2(11) . . ?
C33 C32' H32' 95.7 . . ?
C34' C32' H32' 95.7 . . ?
C26 C32' H32' 95.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 178.3(3) . . . . ?
Cu1 S1 C1 S2 -1.16(18) . . . . ?
C2 C1 S2 Cu1 -178.3(3) . . . . ?
S1 C1 S2 Cu1 1.16(18) . . . . ?
S1 C1 C2 C3 90.4(4) . . . . ?
S2 C1 C2 C3 -90.1(4) . . . . ?
S1 C1 C2 C7 -88.2(4) . . . . ?
S2 C1 C2 C7 91.3(5) . . . . ?
C7 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C4 -177.1(4) . . . . ?
C7 C2 C3 C8 -177.3(4) . . . . ?
C1 C2 C3 C8 4.1(6) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C8 C3 C4 C5 178.1(6) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
C4 C5 C6 C7 2.8(12) . . . . ?
C5 C6 C7 C2 -2.1(10) . . . . ?
C5 C6 C7 C23 -179.3(7) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
C1 C2 C7 C6 178.5(5) . . . . ?
C3 C2 C7 C23 177.0(5) . . . . ?
C1 C2 C7 C23 -4.5(7) . . . . ?
C4 C3 C8 C9 86.8(5) . . . . ?
C2 C3 C8 C9 -94.4(5) . . . . ?
C4 C3 C8 C13 -90.2(5) . . . . ?
C2 C3 C8 C13 88.6(5) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C3 C8 C9 C10 -177.2(3) . . . . ?
C13 C8 C9 C14 177.8(4) . . . . ?
C3 C8 C9 C14 0.9(5) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C14 C9 C10 C11 -177.5(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C11 C17' 178.3(5) . . . . ?
C9 C10 C11 C17 178.3(5) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C17' C11 C12 C13 -178.8(5) . . . . ?
C17 C11 C12 C13 -178.8(5) . . . . ?
C11 C12 C13 C8 0.5(7) . . . . ?
C11 C12 C13 C20 177.2(5) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
C3 C8 C13 C12 176.7(4) . . . . ?
C9 C8 C13 C20 -177.0(4) . . . . ?
C3 C8 C13 C20 -0.1(6) . . . . ?
C10 C9 C14 C16 -42.5(6) . . . . ?
C8 C9 C14 C16 139.5(4) . . . . ?
C10 C9 C14 C15 82.3(5) . . . . ?
C8 C9 C14 C15 -95.7(5) . . . . ?
C10 C11 C17 C19 139.9(12) . . . . ?
C12 C11 C17 C19 -41.4(14) . . . . ?
C10 C11 C17 C18 -84.4(9) . . . . ?
C12 C11 C17 C18 94.3(9) . . . . ?
C12 C13 C20 C21 -82.6(8) . . . . ?
C8 C13 C20 C21 94.0(7) . . . . ?
C12 C13 C20 C22 41.8(7) . . . . ?
C8 C13 C20 C22 -141.5(5) . . . . ?
C6 C7 C23 C24 -88.4(6) . . . . ?
C2 C7 C23 C24 94.5(5) . . . . ?
C6 C7 C23 C28 87.6(6) . . . . ?
C2 C7 C23 C28 -89.5(5) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
C7 C23 C24 C25 176.7(4) . . . . ?
C28 C23 C24 C29 -177.0(4) . . . . ?
C7 C23 C24 C29 -1.0(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C29 C24 C25 C26 177.5(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C25 C26 C32' -178.6(5) . . . . ?
C24 C25 C26 C32 -178.6(5) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C32' C26 C27 C28 178.8(5) . . . . ?
C32 C26 C27 C28 178.8(5) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
C26 C27 C28 C35 -176.8(5) . . . . ?
C24 C23 C28 C27 -0.5(6) . . . . ?
C7 C23 C28 C27 -176.5(4) . . . . ?
C24 C23 C28 C35 176.0(5) . . . . ?
C7 C23 C28 C35 0.0(6) . . . . ?
C23 C24 C29 C31 -140.9(5) . . . . ?
C25 C24 C29 C31 41.4(6) . . . . ?
C23 C24 C29 C30 94.7(6) . . . . ?
C25 C24 C29 C30 -83.0(7) . . . . ?
C27 C26 C32 C34 107.7(12) . . . . ?
C25 C26 C32 C34 -74.1(12) . . . . ?
C27 C26 C32 C33 -20.6(11) . . . . ?
C25 C26 C32 C33 157.6(8) . . . . ?
C27 C28 C35 C37 -42.2(7) . . . . ?
C23 C28 C35 C37 141.3(6) . . . . ?
C27 C28 C35 C36 86.1(7) . . . . ?
C23 C28 C35 C36 -90.3(6) . . . . ?
C10 C11 C17' C19' 54.7(16) . . . . ?
C12 C11 C17' C19' -126.7(15) . . . . ?
C10 C11 C17' C18' -128.1(13) . . . . ?
C12 C11 C17' C18' 50.5(14) . . . . ?
C46 P2 C44 C45 -67.0(8) . . . . ?
C48 P2 C44 C45 -174.4(7) . . . . ?
Cu1 P2 C44 C45 64.5(7) . . . . ?
C46 P2 C48 C49 61.9(7) . . . . ?
C44 P2 C48 C49 173.1(7) . . . . ?
Cu1 P2 C48 C49 -66.4(7) . . . . ?
C44 P2 C46 C47 -47.6(11) . . . . ?
C48 P2 C46 C47 57.4(11) . . . . ?
Cu1 P2 C46 C47 -176.7(9) . . . . ?
C40' P1 C38' C39' -52.3(13) . . . . ?
C42' P1 C38' C39' 49.7(13) . . . . ?
Cu1 P1 C38' C39' 174.7(10) . . . . ?
C40 P1 C42 C43 47(2) . . . . ?
C38 P1 C42 C43 -61(2) . . . . ?
Cu1 P1 C42 C43 175.8(17) . . . . ?
C42 P1 C40 C41 62(3) . . . . ?
C38 P1 C40 C41 170(3) . . . . ?
Cu1 P1 C40 C41 -70(3) . . . . ?
C38' P1 C40' C41' -102.3(17) . . . . ?
C42' P1 C40' C41' 153.0(16) . . . . ?
Cu1 P1 C40' C41' 31.3(18) . . . . ?
C42 P1 C38 C39 -43(3) . . . . ?
C40 P1 C38 C39 -152(2) . . . . ?
Cu1 P1 C38 C39 85(2) . . . . ?
C27 C26 C32' C33 -20.6(11) . . . . ?
C25 C26 C32' C33 157.6(8) . . . . ?
C27 C26 C32' C34' 177(2) . . . . ?
C25 C26 C32' C34' -4(2) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.076

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_phterphcs2li
_database_code_depnum_ccdc_archive 'CCDC 1491742'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H33 Li O1 S2'
_chemical_formula_sum            'C27 H33 Li O2 S2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         460.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.8758(12)
_cell_length_b                   22.935(3)
_cell_length_c                   12.6872(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.084(2)
_cell_angle_gamma                90
_cell_volume                     2582.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5101
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30006
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5922
_reflns_number_gt                4534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0342P)²+1.2878P] 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         5922
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.3274(2) 0.58035(8) 0.13233(14) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.3804 0.6162 0.1272 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1053(2) 0.20989(8) 0.20414(15) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.0760 0.2101 0.1317 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3173(2) 0.47631(8) 0.10824(14) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.3643 0.4412 0.0864 0.030 Uiso 1 1 calc R U . . .
S1 S 0.29468(5) 0.41285(2) 0.37654(3) 0.02019(11) Uani 1 1 d . . . . .
S2 S 0.43880(5) 0.33694(2) 0.21543(4) 0.02350(11) Uani 1 1 d . . . . .
C15 C 0.1523(2) 0.26034(8) 0.36668(15) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.1570 0.2955 0.4063 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0557(2) 0.41576(8) 0.10261(14) 0.0251(4) Uani 1 1 d . . . . .
H6 H -0.0942 0.4490 0.0665 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0829(2) 0.31628(8) 0.15518(14) 0.0250(4) Uani 1 1 d . . . . .
H4 H -0.1405 0.2814 0.1551 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1056(2) 0.52682(8) 0.17812(14) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.0064 0.5265 0.2049 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1884(2) 0.20780(8) 0.41531(16) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.2158 0.2072 0.4880 0.033 Uiso 1 1 calc R U . . .
C5 C -0.1402(2) 0.36495(8) 0.10436(14) 0.0271(4) Uani 1 1 d . . . . .
H5 H -0.2368 0.3636 0.0709 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1826(2) 0.57933(8) 0.17076(15) 0.0276(4) Uani 1 1 d . . . . .
H10 H 0.1358 0.6146 0.1921 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1436(2) 0.15753(8) 0.25238(17) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.1415 0.1224 0.2127 0.038 Uiso 1 1 calc R U . . .
C2 C 0.14195(19) 0.36936(7) 0.20654(13) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.0850(2) 0.41869(8) 0.15304(13) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.1712(2) 0.47465(8) 0.14692(13) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.29028(19) 0.37277(7) 0.26505(13) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.10921(19) 0.26219(8) 0.26025(14) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.1848(2) 0.15623(8) 0.35828(17) 0.0316(5) Uani 1 1 d . . . . .
H17 H 0.2103 0.1203 0.3915 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0578(2) 0.31711(8) 0.20671(13) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.3943(2) 0.52877(8) 0.10147(15) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.4940 0.5293 0.0754 0.034 Uiso 1 1 calc R U . . .
Li1 Li 0.5524(4) 0.37046(14) 0.3872(3) 0.0266(7) Uani 1 1 d . . . . .
O1 O 0.56227(14) 0.30859(5) 0.48849(10) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.70320(14) 0.42987(6) 0.37944(11) 0.0292(3) Uani 1 1 d . . . . .
C24 C 0.6110(2) 0.25087(8) 0.46207(15) 0.0257(4) Uani 1 1 d . . . . .
H24A H 0.5340 0.2315 0.4167 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6249 0.2274 0.5270 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4596(2) 0.30959(8) 0.57562(14) 0.0249(4) Uani 1 1 d . . . . .
H26A H 0.3978 0.2737 0.5745 0.030 Uiso 1 1 calc R U . . .
H26B H 0.3910 0.3434 0.5679 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6620(2) 0.47354(8) 0.30149(15) 0.0285(4) Uani 1 1 d . . . . .
H20A H 0.5740 0.4597 0.2594 0.034 Uiso 1 1 calc R U . . .
H20B H 0.7468 0.4795 0.2530 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5440(2) 0.31373(9) 0.67903(15) 0.0327(5) Uani 1 1 d . . . . .
H27A H 0.4722 0.3143 0.7368 0.049 Uiso 1 1 calc R U . . .
H27B H 0.6108 0.2799 0.6872 0.049 Uiso 1 1 calc R U . . .
H27C H 0.6040 0.3496 0.6807 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6239(3) 0.53040(9) 0.35334(18) 0.0421(6) Uani 1 1 d . . . . .
H21A H 0.5964 0.5592 0.2992 0.063 Uiso 1 1 calc R U . . .
H21B H 0.5389 0.5247 0.4005 0.063 Uiso 1 1 calc R U . . .
H21C H 0.7114 0.5444 0.3942 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7571(2) 0.25505(9) 0.40497(16) 0.0316(5) Uani 1 1 d . . . . .
H25A H 0.7915 0.2158 0.3865 0.047 Uiso 1 1 calc R U . . .
H25B H 0.7422 0.2781 0.3406 0.047 Uiso 1 1 calc R U . . .
H25C H 0.8329 0.2740 0.4506 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8587(2) 0.43128(11) 0.41131(19) 0.0442(6) Uani 1 1 d . . . . .
H22A H 0.8984 0.4713 0.4028 0.053 Uiso 1 1 calc R U . . .
H22B H 0.9171 0.4050 0.3657 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8773(3) 0.41297(11) 0.52216(18) 0.0480(6) Uani 1 1 d . . . . .
H23A H 0.9844 0.4142 0.5425 0.072 Uiso 1 1 calc R U . . .
H23B H 0.8207 0.4394 0.5674 0.072 Uiso 1 1 calc R U . . .
H23C H 0.8394 0.3731 0.5303 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C10 1.384(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C19 C18 1.387(3) . ?
C19 C14 1.395(2) . ?
C19 H19 0.9500 . ?
C13 C12 1.387(2) . ?
C13 C8 1.395(2) . ?
C13 H13 0.9500 . ?
S1 C1 1.6868(17) . ?
S1 Li1 2.486(3) . ?
S2 C1 1.6855(18) . ?
S2 Li1 2.505(3) . ?
C15 C16 1.388(3) . ?
C15 C14 1.397(3) . ?
C15 H15 0.9500 . ?
C6 C5 1.386(3) . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C4 C5 1.382(3) . ?
C4 C3 1.399(3) . ?
C4 H4 0.9500 . ?
C9 C10 1.388(3) . ?
C9 C8 1.392(2) . ?
C9 H9 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C18 C17 1.386(3) . ?
C18 H18 0.9500 . ?
C2 C7 1.408(2) . ?
C2 C3 1.412(2) . ?
C2 C1 1.501(2) . ?
C7 C8 1.497(2) . ?
C1 Li1 2.771(4) . ?
C14 C3 1.498(2) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
Li1 O2 1.914(3) . ?
Li1 O1 1.915(3) . ?
Li1 C20 2.785(4) . ?
O1 C24 1.434(2) . ?
O1 C26 1.446(2) . ?
O2 C22 1.431(2) . ?
O2 C20 1.450(2) . ?
C24 C25 1.500(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.501(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C20 C21 1.502(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 C23 1.474(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C10 C11 C12 119.48(17) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C18 C19 C14 121.05(18) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C12 C13 C8 120.51(17) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C1 S1 Li1 80.75(10) . . ?
C1 S2 Li1 80.21(9) . . ?
C16 C15 C14 120.83(17) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C5 C6 C7 120.90(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C5 C4 C3 121.66(17) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C10 C9 C8 121.16(17) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C17 C16 C15 120.37(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C4 C5 C6 119.47(17) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C11 C10 C9 119.99(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C17 C18 C19 120.27(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C7 C2 C3 119.83(16) . . ?
C7 C2 C1 120.00(15) . . ?
C3 C2 C1 120.16(15) . . ?
C6 C7 C2 119.52(16) . . ?
C6 C7 C8 118.17(16) . . ?
C2 C7 C8 122.30(15) . . ?
C9 C8 C13 118.25(16) . . ?
C9 C8 C7 120.33(16) . . ?
C13 C8 C7 121.41(16) . . ?
C2 C1 S2 118.34(12) . . ?
C2 C1 S1 116.69(12) . . ?
S2 C1 S1 124.97(11) . . ?
C2 C1 Li1 174.05(13) . . ?
S2 C1 Li1 62.96(9) . . ?
S1 C1 Li1 62.33(9) . . ?
C19 C14 C15 118.09(17) . . ?
C19 C14 C3 119.15(16) . . ?
C15 C14 C3 122.64(16) . . ?
C18 C17 C16 119.38(18) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C4 C3 C2 118.58(16) . . ?
C4 C3 C14 117.52(15) . . ?
C2 C3 C14 123.89(16) . . ?
C11 C12 C13 120.60(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
O2 Li1 O1 122.59(18) . . ?
O2 Li1 S1 111.25(14) . . ?
O1 Li1 S1 110.90(14) . . ?
O2 Li1 S2 116.37(15) . . ?
O1 Li1 S2 111.65(15) . . ?
S1 Li1 S2 73.63(9) . . ?
O2 Li1 C1 122.56(15) . . ?
O1 Li1 C1 114.63(14) . . ?
S1 Li1 C1 36.93(6) . . ?
S2 Li1 C1 36.83(6) . . ?
O2 Li1 C20 29.06(7) . . ?
O1 Li1 C20 151.50(17) . . ?
S1 Li1 C20 88.55(10) . . ?
S2 Li1 C20 93.36(11) . . ?
C1 Li1 C20 93.51(11) . . ?
C24 O1 C26 112.99(13) . . ?
C24 O1 Li1 122.50(15) . . ?
C26 O1 Li1 118.65(14) . . ?
C22 O2 C20 114.01(15) . . ?
C22 O2 Li1 132.32(16) . . ?
C20 O2 Li1 111.04(14) . . ?
O1 C24 C25 108.72(15) . . ?
O1 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O1 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O1 C26 C27 110.99(16) . . ?
O1 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
O1 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O2 C20 C21 110.92(16) . . ?
O2 C20 Li1 39.90(10) . . ?
C21 C20 Li1 118.86(15) . . ?
O2 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
Li1 C20 H20A 70.2 . . ?
O2 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
Li1 C20 H20B 129.3 . . ?
H20A C20 H20B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C22 C23 110.70(18) . . ?
O2 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C15 C16 C17 1.1(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C7 C6 C5 C4 -1.2(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C14 C19 C18 C17 0.8(3) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C5 C6 C7 C8 179.23(16) . . . . ?
C3 C2 C7 C6 1.4(2) . . . . ?
C1 C2 C7 C6 -177.38(16) . . . . ?
C3 C2 C7 C8 -177.85(16) . . . . ?
C1 C2 C7 C8 3.4(2) . . . . ?
C10 C9 C8 C13 0.3(3) . . . . ?
C10 C9 C8 C7 -178.52(16) . . . . ?
C12 C13 C8 C9 0.1(3) . . . . ?
C12 C13 C8 C7 178.86(17) . . . . ?
C6 C7 C8 C9 54.4(2) . . . . ?
C2 C7 C8 C9 -126.34(19) . . . . ?
C6 C7 C8 C13 -124.30(19) . . . . ?
C2 C7 C8 C13 54.9(2) . . . . ?
C7 C2 C1 S2 -109.19(16) . . . . ?
C3 C2 C1 S2 72.07(19) . . . . ?
C7 C2 C1 S1 70.69(19) . . . . ?
C3 C2 C1 S1 -108.06(16) . . . . ?
Li1 S2 C1 C2 -173.45(15) . . . . ?
Li1 S2 C1 S1 6.69(12) . . . . ?
Li1 S1 C1 C2 173.41(15) . . . . ?
Li1 S1 C1 S2 -6.73(12) . . . . ?
C18 C19 C14 C15 -0.2(3) . . . . ?
C18 C19 C14 C3 -176.24(17) . . . . ?
C16 C15 C14 C19 -0.8(3) . . . . ?
C16 C15 C14 C3 175.13(16) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
C5 C4 C3 C14 179.47(17) . . . . ?
C7 C2 C3 C4 -1.5(2) . . . . ?
C1 C2 C3 C4 177.27(15) . . . . ?
C7 C2 C3 C14 179.36(16) . . . . ?
C1 C2 C3 C14 -1.9(2) . . . . ?
C19 C14 C3 C4 50.9(2) . . . . ?
C15 C14 C3 C4 -124.96(19) . . . . ?
C19 C14 C3 C2 -129.94(18) . . . . ?
C15 C14 C3 C2 54.2(2) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C8 C13 C12 C11 -0.4(3) . . . . ?
C26 O1 C24 C25 -157.51(15) . . . . ?
Li1 O1 C24 C25 49.9(2) . . . . ?
C24 O1 C26 C27 88.33(18) . . . . ?
Li1 O1 C26 C27 -117.92(18) . . . . ?
C22 O2 C20 C21 -85.7(2) . . . . ?
Li1 O2 C20 C21 110.39(19) . . . . ?
C22 O2 C20 Li1 164.0(2) . . . . ?
C20 O2 C22 C23 148.21(19) . . . . ?
Li1 O2 C22 C23 -52.2(3) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.049

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_PhCS2CuP2
_database_code_depnum_ccdc_archive 'CCDC 1491743'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H43 Cu1 P2 S2, C31 H43 Cu1 P2, S2'
_chemical_formula_sum            'C62 H86 Cu2 P4 S4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1210.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.1313(11)
_cell_length_b                   14.1534(9)
_cell_length_c                   26.5086(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.3840(10)
_cell_angle_gamma                90
_cell_volume                     6322.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.82
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73056
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.208
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14460
_reflns_number_gt                9850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14460
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_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
Cu1 Cu 0.67015(2) 0.79907(2) 0.99472(2) 0.01583(7) Uani 1 1 d . . . . .
Cu2 Cu 0.01534(2) 0.80084(2) 0.78354(2) 0.01777(7) Uani 1 1 d . . . . .
S1 S 0.55656(3) 0.82901(4) 0.92603(2) 0.01670(12) Uani 1 1 d . . . . .
S2 S 0.72172(3) 0.80714(4) 0.91528(2) 0.01859(13) Uani 1 1 d . . . . .
P2 P 0.67486(3) 0.64632(4) 1.01619(2) 0.01599(13) Uani 1 1 d . . . . .
P4 P 0.04180(4) 0.77751(4) 0.70506(2) 0.01915(14) Uani 1 1 d . . . . .
P1 P 0.70457(3) 0.91970(4) 1.04834(2) 0.01641(13) Uani 1 1 d . . . . .
S4 S 0.08663(3) 0.66576(4) 0.83262(2) 0.01986(13) Uani 1 1 d . . . . .
S3 S 0.12849(3) 0.86589(4) 0.84122(2) 0.01966(13) Uani 1 1 d . . . . .
P3 P -0.09635(3) 0.81544(4) 0.81508(2) 0.01993(14) Uani 1 1 d . . . . .
C1 C 0.62612(12) 0.82331(14) 0.88867(8) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.60545(12) 0.83453(15) 0.83153(8) 0.0132(5) Uani 1 1 d . . . . .
C3 C 0.59812(12) 0.92553(15) 0.80991(8) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.58412(13) 0.93604(16) 0.75688(8) 0.0195(5) Uani 1 1 d . . . . .
H4 H 0.5780 0.9975 0.7423 0.023 Uiso 1 1 calc R U . . .
C5 C 0.57902(13) 0.85776(16) 0.72503(8) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.5711 0.8656 0.6889 0.025 Uiso 1 1 calc R U . . .
C6 C 0.58561(13) 0.76774(16) 0.74635(8) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.5821 0.7142 0.7245 0.023 Uiso 1 1 calc R U . . .
C7 C 0.59728(12) 0.75479(15) 0.79934(8) 0.0155(5) Uani 1 1 d . . . . .
C14 C 0.59666(13) 0.65588(15) 0.81874(8) 0.0169(5) Uani 1 1 d . . . . .
C15 C 0.53867(13) 0.62630(15) 0.84587(8) 0.0195(5) Uani 1 1 d . . . . .
H15 H 0.5015 0.6707 0.8544 0.023 Uiso 1 1 calc R U . . .
C16 C 0.53456(14) 0.53282(16) 0.86056(8) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.4946 0.5135 0.8790 0.030 Uiso 1 1 calc R U . . .
C17 C 0.58818(14) 0.46748(17) 0.84853(9) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.5854 0.4035 0.8589 0.034 Uiso 1 1 calc R U . . .
C18 C 0.64591(14) 0.49552(16) 0.82128(9) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.6829 0.4508 0.8129 0.033 Uiso 1 1 calc R U . . .
C19 C 0.64979(13) 0.58889(16) 0.80625(9) 0.0221(5) Uani 1 1 d . . . . .
H19 H 0.6891 0.6075 0.7872 0.026 Uiso 1 1 calc R U . . .
C8 C 0.60473(12) 1.01341(14) 0.84175(8) 0.0145(5) Uani 1 1 d . . . . .
C9 C 0.67689(13) 1.04417(15) 0.86958(8) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.7229 1.0061 0.8711 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68229(14) 1.13028(15) 0.89530(8) 0.0205(5) Uani 1 1 d . . . . .
H10 H 0.7320 1.1508 0.9140 0.025 Uiso 1 1 calc R U . . .
C11 C 0.61609(14) 1.18572(15) 0.89386(8) 0.0217(5) Uani 1 1 d . . . . .
H11 H 0.6201 1.2447 0.9112 0.026 Uiso 1 1 calc R U . . .
C12 C 0.54381(14) 1.15537(16) 0.86714(8) 0.0237(6) Uani 1 1 d . . . . .
H12 H 0.4978 1.1929 0.8669 0.028 Uiso 1 1 calc R U . . .
C13 C 0.53788(13) 1.07044(15) 0.84071(8) 0.0206(5) Uani 1 1 d . . . . .
H13 H 0.4881 1.0509 0.8218 0.025 Uiso 1 1 calc R U . . .
C20 C 0.62777(13) 1.00661(16) 1.05498(8) 0.0224(5) Uani 1 1 d . . . . .
H20A H 0.5838 0.9743 1.0676 0.027 Uiso 1 1 calc R U . . .
H20B H 0.6504 1.0542 1.0809 0.027 Uiso 1 1 calc R U . . .
C21 C 0.59469(14) 1.05697(16) 1.00475(9) 0.0241(6) Uani 1 1 d . . . . .
H21A H 0.5540 1.1024 1.0105 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6377 1.0904 0.9924 0.036 Uiso 1 1 calc R U . . .
H21C H 0.5711 1.0104 0.9791 0.036 Uiso 1 1 calc R U . . .
C22 C 0.74780(13) 0.89408(17) 1.11557(8) 0.0235(5) Uani 1 1 d . . . . .
H22A H 0.7907 0.8469 1.1164 0.028 Uiso 1 1 calc R U . . .
H22B H 0.7721 0.9526 1.1318 0.028 Uiso 1 1 calc R U . . .
C23 C 0.68845(14) 0.85678(18) 1.14717(9) 0.0301(6) Uani 1 1 d . . . . .
H23A H 0.7157 0.8448 1.1824 0.045 Uiso 1 1 calc R U . . .
H23B H 0.6465 0.9037 1.1475 0.045 Uiso 1 1 calc R U . . .
H23C H 0.6650 0.7978 1.1320 0.045 Uiso 1 1 calc R U . . .
C24 C 0.78220(13) 0.99326(15) 1.02916(9) 0.0212(5) Uani 1 1 d . . . . .
H24A H 0.7629 1.0186 0.9943 0.025 Uiso 1 1 calc R U . . .
H24B H 0.7931 1.0475 1.0530 0.025 Uiso 1 1 calc R U . . .
C25 C 0.85915(13) 0.93872(17) 1.02919(9) 0.0291(6) Uani 1 1 d . . . . .
H25A H 0.8987 0.9809 1.0187 0.044 Uiso 1 1 calc R U . . .
H25B H 0.8792 0.9146 1.0638 0.044 Uiso 1 1 calc R U . . .
H25C H 0.8489 0.8857 1.0051 0.044 Uiso 1 1 calc R U . . .
C26 C 0.57832(12) 0.59741(15) 1.02368(8) 0.0199(5) Uani 1 1 d . . . . .
H26A H 0.5417 0.5994 0.9902 0.024 Uiso 1 1 calc R U . . .
H26B H 0.5851 0.5305 1.0345 0.024 Uiso 1 1 calc R U . . .
C27 C 0.54213(14) 0.65243(17) 1.06330(9) 0.0267(6) Uani 1 1 d . . . . .
H27A H 0.4908 0.6246 1.0663 0.040 Uiso 1 1 calc R U . . .
H27B H 0.5779 0.6496 1.0966 0.040 Uiso 1 1 calc R U . . .
H27C H 0.5345 0.7185 1.0524 0.040 Uiso 1 1 calc R U . . .
C28 C 0.74050(13) 0.61806(15) 1.07698(8) 0.0211(5) Uani 1 1 d . . . . .
H28A H 0.7955 0.6343 1.0735 0.025 Uiso 1 1 calc R U . . .
H28B H 0.7260 0.6595 1.1039 0.025 Uiso 1 1 calc R U . . .
C29 C 0.74012(14) 0.51584(16) 1.09575(9) 0.0271(6) Uani 1 1 d . . . . .
H29A H 0.7772 0.5095 1.1283 0.041 Uiso 1 1 calc R U . . .
H29B H 0.6866 0.4990 1.1007 0.041 Uiso 1 1 calc R U . . .
H29C H 0.7563 0.4736 1.0702 0.041 Uiso 1 1 calc R U . . .
C30 C 0.70380(13) 0.56302(16) 0.97002(9) 0.0221(5) Uani 1 1 d . . . . .
H30A H 0.6914 0.4981 0.9801 0.027 Uiso 1 1 calc R U . . .
H30B H 0.6714 0.5757 0.9358 0.027 Uiso 1 1 calc R U . . .
C31 C 0.79137(14) 0.56765(18) 0.96574(10) 0.0325(6) Uani 1 1 d . . . . .
H31A H 0.8023 0.5213 0.9404 0.049 Uiso 1 1 calc R U . . .
H31B H 0.8040 0.6312 0.9549 0.049 Uiso 1 1 calc R U . . .
H31C H 0.8241 0.5535 0.9992 0.049 Uiso 1 1 calc R U . . .
C57 C 0.13568(13) 0.82911(16) 0.69475(9) 0.0242(5) Uani 1 1 d . . . . .
H57A H 0.1316 0.8986 0.6975 0.029 Uiso 1 1 calc R U . . .
H57B H 0.1780 0.8079 0.7230 0.029 Uiso 1 1 calc R U . . .
C58 C 0.16228(15) 0.80632(19) 0.64361(9) 0.0367(7) Uani 1 1 d . . . . .
H58A H 0.2130 0.8377 0.6426 0.055 Uiso 1 1 calc R U . . .
H58B H 0.1687 0.7379 0.6406 0.055 Uiso 1 1 calc R U . . .
H58C H 0.1221 0.8289 0.6151 0.055 Uiso 1 1 calc R U . . .
C61 C -0.02926(14) 0.81083(16) 0.64750(9) 0.0244(5) Uani 1 1 d . . . . .
H61A H -0.0135 0.7806 0.6172 0.029 Uiso 1 1 calc R U . . .
H61B H -0.0824 0.7866 0.6505 0.029 Uiso 1 1 calc R U . . .
C62 C -0.03422(15) 0.91747(17) 0.63917(10) 0.0343(6) Uani 1 1 d . . . . .
H62A H -0.0728 0.9315 0.6081 0.051 Uiso 1 1 calc R U . . .
H62B H -0.0510 0.9477 0.6687 0.051 Uiso 1 1 calc R U . . .
H62C H 0.0180 0.9417 0.6354 0.051 Uiso 1 1 calc R U . . .
C59 C 0.05412(14) 0.65044(15) 0.69458(9) 0.0263(6) Uani 1 1 d . . . . .
H59A H 0.0637 0.6403 0.6592 0.032 Uiso 1 1 calc R U . . .
H59B H 0.1013 0.6274 0.7186 0.032 Uiso 1 1 calc R U . . .
C60 C -0.01836(14) 0.59318(17) 0.70232(10) 0.0323(6) Uani 1 1 d . . . . .
H60A H -0.0091 0.5261 0.6964 0.049 Uiso 1 1 calc R U . . .
H60B H -0.0274 0.6019 0.7375 0.049 Uiso 1 1 calc R U . . .
H60C H -0.0650 0.6148 0.6781 0.049 Uiso 1 1 calc R U . . .
C32 C 0.14607(12) 0.75322(15) 0.85990(8) 0.0155(5) Uani 1 1 d . . . . .
C33 C 0.21534(12) 0.73160(14) 0.90140(8) 0.0141(5) Uani 1 1 d . . . . .
C34 C 0.20416(12) 0.71788(14) 0.95235(8) 0.0151(5) Uani 1 1 d . . . . .
C35 C 0.27032(13) 0.70324(15) 0.99067(8) 0.0177(5) Uani 1 1 d . . . . .
H35 H 0.2632 0.6945 1.0251 0.021 Uiso 1 1 calc R U . . .
C36 C 0.34600(13) 0.70126(15) 0.97950(8) 0.0195(5) Uani 1 1 d . . . . .
H36 H 0.3905 0.6914 1.0061 0.023 Uiso 1 1 calc R U . . .
C37 C 0.35662(13) 0.71364(15) 0.92948(8) 0.0182(5) Uani 1 1 d . . . . .
H37 H 0.4088 0.7122 0.9220 0.022 Uiso 1 1 calc R U . . .
C38 C 0.29250(12) 0.72818(14) 0.88987(8) 0.0149(5) Uani 1 1 d . . . . .
C45 C 0.30933(12) 0.73661(15) 0.83675(8) 0.0160(5) Uani 1 1 d . . . . .
C50 C 0.27852(13) 0.67086(16) 0.79902(8) 0.0204(5) Uani 1 1 d . . . . .
H50 H 0.2419 0.6245 0.8061 0.024 Uiso 1 1 calc R U . . .
C49 C 0.30120(14) 0.67284(17) 0.75120(9) 0.0252(6) Uani 1 1 d . . . . .
H49 H 0.2804 0.6275 0.7259 0.030 Uiso 1 1 calc R U . . .
C48 C 0.35397(13) 0.74069(18) 0.74030(9) 0.0264(6) Uani 1 1 d . . . . .
H48 H 0.3690 0.7424 0.7075 0.032 Uiso 1 1 calc R U . . .
C47 C 0.38469(13) 0.80592(17) 0.77733(9) 0.0247(6) Uani 1 1 d . . . . .
H47 H 0.4210 0.8525 0.7700 0.030 Uiso 1 1 calc R U . . .
C46 C 0.36272(13) 0.80372(16) 0.82528(9) 0.0204(5) Uani 1 1 d . . . . .
H46 H 0.3845 0.8487 0.8506 0.024 Uiso 1 1 calc R U . . .
C39 C 0.12458(12) 0.71801(15) 0.96851(8) 0.0152(5) Uani 1 1 d . . . . .
C44 C 0.10338(13) 0.79230(16) 0.99747(8) 0.0204(5) Uani 1 1 d . . . . .
H44 H 0.1377 0.8452 1.0046 0.024 Uiso 1 1 calc R U . . .
C43 C 0.03259(13) 0.79045(17) 1.01617(9) 0.0247(6) Uani 1 1 d . . . . .
H43 H 0.0186 0.8421 1.0356 0.030 Uiso 1 1 calc R U . . .
C42 C -0.01745(14) 0.71309(17) 1.00641(9) 0.0253(6) Uani 1 1 d . . . . .
H42 H -0.0658 0.7114 1.0191 0.030 Uiso 1 1 calc R U . . .
C41 C 0.00346(13) 0.63828(17) 0.97799(9) 0.0245(6) Uani 1 1 d . . . . .
H41 H -0.0305 0.5849 0.9714 0.029 Uiso 1 1 calc R U . . .
C40 C 0.07374(13) 0.64078(16) 0.95906(8) 0.0207(5) Uani 1 1 d . . . . .
H40 H 0.0874 0.5892 0.9394 0.025 Uiso 1 1 calc R U . . .
C53 C -0.16024(14) 0.71148(17) 0.81022(10) 0.0330(6) Uani 1 1 d . . . . .
H53A H -0.2077 0.7274 0.8250 0.040 Uiso 1 1 calc R U . . .
H53B H -0.1785 0.6971 0.7734 0.040 Uiso 1 1 calc R U . . .
C54 C -0.12278(14) 0.62283(18) 0.83659(10) 0.0357(7) Uani 1 1 d . . . . .
H54A H -0.1617 0.5713 0.8318 0.054 Uiso 1 1 calc R U . . .
H54B H -0.0766 0.6048 0.8217 0.054 Uiso 1 1 calc R U . . .
H54C H -0.1059 0.6352 0.8733 0.054 Uiso 1 1 calc R U . . .
C51 C -0.07622(15) 0.83702(18) 0.88488(9) 0.0317(6) Uani 1 1 d . . . . .
H51A H -0.1245 0.8213 0.8988 0.038 Uiso 1 1 calc R U . . .
H51B H -0.0336 0.7937 0.9010 0.038 Uiso 1 1 calc R U . . .
C52 C -0.05189(15) 0.93705(17) 0.90014(9) 0.0331(6) Uani 1 1 d . . . . .
H52A H -0.0424 0.9425 0.9376 0.050 Uiso 1 1 calc R U . . .
H52B H -0.0032 0.9529 0.8874 0.050 Uiso 1 1 calc R U . . .
H52C H -0.0943 0.9806 0.8853 0.050 Uiso 1 1 calc R U . . .
C55 C -0.16968(14) 0.90720(18) 0.79133(10) 0.0326(6) Uani 1 1 d . . . . .
H55A H -0.2152 0.9018 0.8094 0.039 Uiso 1 1 calc R U . . .
H55B H -0.1454 0.9702 0.7991 0.039 Uiso 1 1 calc R U . . .
C56 C -0.19991(15) 0.8990(2) 0.73281(9) 0.0381(7) Uani 1 1 d . . . . .
H56A H -0.2388 0.9490 0.7217 0.057 Uiso 1 1 calc R U . . .
H56B H -0.1551 0.9056 0.7147 0.057 Uiso 1 1 calc R U . . .
H56C H -0.2250 0.8372 0.7250 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2316(6) . ?
Cu1 P2 2.2335(6) . ?
Cu1 S2 2.4288(6) . ?
Cu1 S1 2.4504(6) . ?
Cu2 P4 2.2321(7) . ?
Cu2 P3 2.2315(7) . ?
Cu2 S3 2.4236(6) . ?
Cu2 S4 2.5033(6) . ?
S1 C1 1.683(2) . ?
S2 C1 1.678(2) . ?
P2 C30 1.831(2) . ?
P2 C28 1.835(2) . ?
P2 C26 1.836(2) . ?
P4 C59 1.838(2) . ?
P4 C57 1.831(2) . ?
P4 C61 1.834(2) . ?
P1 C24 1.832(2) . ?
P1 C20 1.833(2) . ?
P1 C22 1.839(2) . ?
S4 C32 1.681(2) . ?
S3 C32 1.681(2) . ?
P3 C53 1.824(2) . ?
P3 C55 1.837(2) . ?
P3 C51 1.845(2) . ?
C1 C2 1.501(3) . ?
C2 C3 1.406(3) . ?
C2 C7 1.406(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.496(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.492(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C20 C21 1.526(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.526(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C57 C58 1.540(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 C62 1.526(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C59 C60 1.527(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C32 C33 1.497(3) . ?
C33 C34 1.411(3) . ?
C33 C38 1.410(3) . ?
C34 C35 1.394(3) . ?
C34 C39 1.501(3) . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C45 1.492(3) . ?
C45 C46 1.390(3) . ?
C45 C50 1.398(3) . ?
C50 C49 1.392(3) . ?
C50 H50 0.9500 . ?
C49 C48 1.385(3) . ?
C49 H49 0.9500 . ?
C48 C47 1.381(3) . ?
C48 H48 0.9500 . ?
C47 C46 1.390(3) . ?
C47 H47 0.9500 . ?
C46 H46 0.9500 . ?
C39 C44 1.388(3) . ?
C39 C40 1.392(3) . ?
C44 C43 1.391(3) . ?
C44 H44 0.9500 . ?
C43 C42 1.386(3) . ?
C43 H43 0.9500 . ?
C42 C41 1.384(3) . ?
C42 H42 0.9500 . ?
C41 C40 1.386(3) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C53 C54 1.521(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51 C52 1.510(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 C56 1.549(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
P1 Cu1 P2 125.81(2) . . ?
P1 Cu1 S2 114.88(2) . . ?
P2 Cu1 S2 105.33(2) . . ?
P1 Cu1 S1 115.10(2) . . ?
P2 Cu1 S1 110.13(2) . . ?
S2 Cu1 S1 73.25(2) . . ?
P4 Cu2 P3 134.01(2) . . ?
P4 Cu2 S3 111.75(2) . . ?
P3 Cu2 S3 111.76(2) . . ?
P4 Cu2 S4 102.09(2) . . ?
P3 Cu2 S4 104.30(2) . . ?
S3 Cu2 S4 72.69(2) . . ?
C1 S1 Cu1 82.96(7) . . ?
C1 S2 Cu1 83.74(7) . . ?
C30 P2 C28 104.47(11) . . ?
C30 P2 C26 100.79(10) . . ?
C28 P2 C26 104.13(10) . . ?
C30 P2 Cu1 117.04(8) . . ?
C28 P2 Cu1 115.02(7) . . ?
C26 P2 Cu1 113.62(7) . . ?
C59 P4 C57 103.87(11) . . ?
C59 P4 C61 101.71(11) . . ?
C57 P4 C61 104.03(11) . . ?
C59 P4 Cu2 109.50(8) . . ?
C57 P4 Cu2 114.30(8) . . ?
C61 P4 Cu2 121.44(8) . . ?
C24 P1 C20 102.41(10) . . ?
C24 P1 C22 101.26(10) . . ?
C20 P1 C22 102.12(10) . . ?
C24 P1 Cu1 112.32(7) . . ?
C20 P1 Cu1 117.57(8) . . ?
C22 P1 Cu1 118.72(8) . . ?
C32 S4 Cu2 82.07(7) . . ?
C32 S3 Cu2 84.60(7) . . ?
C53 P3 C55 100.46(12) . . ?
C53 P3 C51 101.86(12) . . ?
C55 P3 C51 102.66(12) . . ?
C53 P3 Cu2 116.29(9) . . ?
C55 P3 Cu2 121.10(9) . . ?
C51 P3 Cu2 111.91(8) . . ?
C2 C1 S2 118.27(15) . . ?
C2 C1 S1 121.72(15) . . ?
S2 C1 S1 120.00(12) . . ?
C3 C2 C7 119.74(19) . . ?
C3 C2 C1 119.72(18) . . ?
C7 C2 C1 120.46(18) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 C8 117.58(19) . . ?
C2 C3 C8 122.66(18) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 C14 117.49(19) . . ?
C2 C7 C14 123.37(19) . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 C7 120.70(19) . . ?
C19 C14 C7 120.7(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 C3 121.97(19) . . ?
C13 C8 C3 119.39(19) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C21 C20 P1 112.94(15) . . ?
C21 C20 H20A 109.0 . . ?
P1 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
P1 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 114.15(16) . . ?
C23 C22 H22A 108.7 . . ?
P1 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
P1 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 112.48(16) . . ?
C25 C24 H24A 109.1 . . ?
P1 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
P1 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 111.57(16) . . ?
C27 C26 H26A 109.3 . . ?
P2 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
P2 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 116.98(16) . . ?
C29 C28 H28A 108.1 . . ?
P2 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 . . ?
P2 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P2 114.22(16) . . ?
C31 C30 H30A 108.7 . . ?
P2 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
P2 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C58 C57 P4 117.07(17) . . ?
C58 C57 H57A 108.0 . . ?
P4 C57 H57A 108.0 . . ?
C58 C57 H57B 108.0 . . ?
P4 C57 H57B 108.0 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 P4 112.71(16) . . ?
C62 C61 H61A 109.0 . . ?
P4 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
P4 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C59 P4 112.37(16) . . ?
C60 C59 H59A 109.1 . . ?
P4 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
P4 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C32 S3 119.12(16) . . ?
C33 C32 S4 120.26(16) . . ?
S3 C32 S4 120.62(12) . . ?
C34 C33 C38 119.80(19) . . ?
C34 C33 C32 120.32(19) . . ?
C38 C33 C32 119.84(18) . . ?
C35 C34 C33 119.00(19) . . ?
C35 C34 C39 116.95(19) . . ?
C33 C34 C39 124.06(19) . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 119.01(19) . . ?
C37 C38 C45 117.61(19) . . ?
C33 C38 C45 123.36(19) . . ?
C46 C45 C50 118.5(2) . . ?
C46 C45 C38 120.5(2) . . ?
C50 C45 C38 120.6(2) . . ?
C49 C50 C45 120.5(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C48 C49 C50 120.3(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C44 C39 C40 118.5(2) . . ?
C44 C39 C34 120.02(19) . . ?
C40 C39 C34 121.25(19) . . ?
C39 C44 C43 121.0(2) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C41 C42 C43 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C54 C53 P3 115.77(18) . . ?
C54 C53 H53A 108.3 . . ?
P3 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
P3 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C51 P3 114.61(17) . . ?
C52 C51 H51A 108.6 . . ?
P3 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
P3 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C55 P3 112.02(17) . . ?
C56 C55 H55A 109.2 . . ?
P3 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
P3 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S2 C1 C2 -179.11(16) . . . . ?
Cu1 S2 C1 S1 2.25(11) . . . . ?
Cu1 S1 C1 C2 179.17(17) . . . . ?
Cu1 S1 C1 S2 -2.23(11) . . . . ?
S2 C1 C2 C3 -95.3(2) . . . . ?
S1 C1 C2 C3 83.4(2) . . . . ?
S2 C1 C2 C7 81.5(2) . . . . ?
S1 C1 C2 C7 -99.8(2) . . . . ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 175.79(19) . . . . ?
C7 C2 C3 C8 178.95(19) . . . . ?
C1 C2 C3 C8 -4.2(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C8 C3 C4 C5 178.6(2) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C2 -2.4(3) . . . . ?
C5 C6 C7 C14 174.8(2) . . . . ?
C3 C2 C7 C6 2.9(3) . . . . ?
C1 C2 C7 C6 -173.88(19) . . . . ?
C3 C2 C7 C14 -174.14(19) . . . . ?
C1 C2 C7 C14 9.1(3) . . . . ?
C6 C7 C14 C15 -116.3(2) . . . . ?
C2 C7 C14 C15 60.8(3) . . . . ?
C6 C7 C14 C19 58.0(3) . . . . ?
C2 C7 C14 C19 -124.9(2) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
C7 C14 C15 C16 175.2(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C15 C14 C19 C18 -1.2(3) . . . . ?
C7 C14 C19 C18 -175.6(2) . . . . ?
C4 C3 C8 C9 -108.0(2) . . . . ?
C2 C3 C8 C9 72.0(3) . . . . ?
C4 C3 C8 C13 67.1(3) . . . . ?
C2 C3 C8 C13 -112.9(2) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
C3 C8 C9 C10 174.51(19) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C8 1.5(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
C3 C8 C13 C12 -175.6(2) . . . . ?
C24 P1 C20 C21 62.36(18) . . . . ?
C22 P1 C20 C21 166.94(17) . . . . ?
Cu1 P1 C20 C21 -61.26(18) . . . . ?
C24 P1 C22 C23 163.84(17) . . . . ?
C20 P1 C22 C23 58.37(19) . . . . ?
Cu1 P1 C22 C23 -72.74(19) . . . . ?
C20 P1 C24 C25 171.04(16) . . . . ?
C22 P1 C24 C25 65.79(18) . . . . ?
Cu1 P1 C24 C25 -61.90(17) . . . . ?
C30 P2 C26 C27 177.14(16) . . . . ?
C28 P2 C26 C27 69.07(17) . . . . ?
Cu1 P2 C26 C27 -56.81(17) . . . . ?
C30 P2 C28 C29 -55.63(19) . . . . ?
C26 P2 C28 C29 49.70(19) . . . . ?
Cu1 P2 C28 C29 174.69(15) . . . . ?
C28 P2 C30 C31 -56.86(19) . . . . ?
C26 P2 C30 C31 -164.67(17) . . . . ?
Cu1 P2 C30 C31 71.61(18) . . . . ?
C59 P4 C57 C58 54.1(2) . . . . ?
C61 P4 C57 C58 -52.0(2) . . . . ?
Cu2 P4 C57 C58 173.32(16) . . . . ?
C59 P4 C61 C62 -165.10(17) . . . . ?
C57 P4 C61 C62 -57.39(19) . . . . ?
Cu2 P4 C61 C62 73.15(19) . . . . ?
C57 P4 C59 C60 179.05(17) . . . . ?
C61 P4 C59 C60 -73.12(19) . . . . ?
Cu2 P4 C59 C60 56.56(18) . . . . ?
Cu2 S3 C32 C33 -178.75(16) . . . . ?
Cu2 S3 C32 S4 1.03(12) . . . . ?
Cu2 S4 C32 C33 178.77(17) . . . . ?
Cu2 S4 C32 S3 -1.00(11) . . . . ?
S3 C32 C33 C34 99.1(2) . . . . ?
S4 C32 C33 C34 -80.7(2) . . . . ?
S3 C32 C33 C38 -78.7(2) . . . . ?
S4 C32 C33 C38 101.5(2) . . . . ?
C38 C33 C34 C35 1.4(3) . . . . ?
C32 C33 C34 C35 -176.35(19) . . . . ?
C38 C33 C34 C39 -178.61(19) . . . . ?
C32 C33 C34 C39 3.6(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C39 C34 C35 C36 179.54(19) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C33 0.9(3) . . . . ?
C36 C37 C38 C45 -177.4(2) . . . . ?
C34 C33 C38 C37 -1.6(3) . . . . ?
C32 C33 C38 C37 176.16(19) . . . . ?
C34 C33 C38 C45 176.54(19) . . . . ?
C32 C33 C38 C45 -5.7(3) . . . . ?
C37 C38 C45 C46 -55.7(3) . . . . ?
C33 C38 C45 C46 126.1(2) . . . . ?
C37 C38 C45 C50 117.3(2) . . . . ?
C33 C38 C45 C50 -60.9(3) . . . . ?
C46 C45 C50 C49 0.1(3) . . . . ?
C38 C45 C50 C49 -173.0(2) . . . . ?
C45 C50 C49 C48 -0.7(3) . . . . ?
C50 C49 C48 C47 0.6(3) . . . . ?
C49 C48 C47 C46 -0.1(3) . . . . ?
C48 C47 C46 C45 -0.4(3) . . . . ?
C50 C45 C46 C47 0.4(3) . . . . ?
C38 C45 C46 C47 173.6(2) . . . . ?
C35 C34 C39 C44 70.5(3) . . . . ?
C33 C34 C39 C44 -109.5(2) . . . . ?
C35 C34 C39 C40 -103.6(2) . . . . ?
C33 C34 C39 C40 76.4(3) . . . . ?
C40 C39 C44 C43 -0.8(3) . . . . ?
C34 C39 C44 C43 -175.0(2) . . . . ?
C39 C44 C43 C42 0.7(3) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
C43 C42 C41 C40 -0.4(3) . . . . ?
C42 C41 C40 C39 0.4(3) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
C34 C39 C40 C41 174.4(2) . . . . ?
C55 P3 C53 C54 -168.42(19) . . . . ?
C51 P3 C53 C54 -63.0(2) . . . . ?
Cu2 P3 C53 C54 59.0(2) . . . . ?
C53 P3 C51 C52 -157.56(19) . . . . ?
C55 P3 C51 C52 -53.8(2) . . . . ?
Cu2 P3 C51 C52 77.53(19) . . . . ?
C53 P3 C55 C56 -71.6(2) . . . . ?
C51 P3 C55 C56 -176.45(18) . . . . ?
Cu2 P3 C55 C56 57.9(2) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.067


_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_MesterpCuPEt3
_database_code_depnum_ccdc_archive 'CCDC 1491744'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H40 Cu1 P1'
_chemical_formula_sum            'C30 H40 Cu P'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         495.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.938(3)
_cell_length_b                   11.356(2)
_cell_length_c                   20.088(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.631(3)
_cell_angle_gamma                90
_cell_volume                     2710.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4062
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      22.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29050
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5590
_reflns_number_gt                4132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0538P)²+1.9482P] 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         5590
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10824(3) 0.19686(3) 0.01345(2) 0.02305(12) Uani 1 1 d . . . . .
P1 P -0.07387(6) 0.17329(7) -0.01206(4) 0.02728(19) Uani 1 1 d . . . . .
C1 C 0.2604(2) 0.2510(2) 0.03619(13) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.3006(2) 0.2791(2) 0.10264(13) 0.0216(6) Uani 1 1 d . . . . .
C13 C 0.2306(2) 0.2479(2) 0.15832(13) 0.0212(6) Uani 1 1 d . . . . .
C18 C 0.1409(2) 0.3202(2) 0.17315(13) 0.0237(6) Uani 1 1 d . . . . .
C23 C 0.1146(3) 0.4331(3) 0.13440(15) 0.0308(7) Uani 1 1 d . . . . .
H23A H 0.0755 0.4142 0.0905 0.046 Uiso 1 1 calc R U . . .
H23B H 0.1849 0.4747 0.1285 0.046 Uiso 1 1 calc R U . . .
H23C H 0.0665 0.4833 0.1592 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0757(2) 0.2877(3) 0.22397(14) 0.0262(6) Uani 1 1 d . . . . .
H17 H 0.0158 0.3376 0.2342 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0957(2) 0.1846(3) 0.25996(13) 0.0266(6) Uani 1 1 d . . . . .
C24 C 0.0205(3) 0.1489(3) 0.31287(16) 0.0387(8) Uani 1 1 d . . . . .
H24A H 0.0117 0.2156 0.3429 0.058 Uiso 1 1 calc R U . . .
H24B H 0.0545 0.0825 0.3386 0.058 Uiso 1 1 calc R U . . .
H24C H -0.0534 0.1257 0.2914 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1849(2) 0.1140(3) 0.24520(13) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.1998 0.0431 0.2696 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2534(2) 0.1446(3) 0.19536(13) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.3510(3) 0.0657(3) 0.18165(15) 0.0321(7) Uani 1 1 d . . . . .
H22A H 0.4215 0.0998 0.2022 0.048 Uiso 1 1 calc R U . . .
H22B H 0.3543 0.0588 0.1332 0.048 Uiso 1 1 calc R U . . .
H22C H 0.3404 -0.0125 0.2007 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4040(2) 0.3336(3) 0.11829(14) 0.0287(7) Uani 1 1 d . . . . .
H3 H 0.4289 0.3507 0.1636 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4711(2) 0.3631(3) 0.06846(14) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.5408 0.4023 0.0792 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4354(2) 0.3345(3) 0.00245(14) 0.0288(7) Uani 1 1 d . . . . .
H5 H 0.4815 0.3529 -0.0321 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3326(2) 0.2793(2) -0.01298(13) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.2976(2) 0.2463(3) -0.08492(13) 0.0218(6) Uani 1 1 d . . . . .
C8 C 0.3374(2) 0.1424(3) -0.11189(14) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.3032(3) 0.1141(3) -0.17800(15) 0.0341(7) Uani 1 1 d . . . . .
H9 H 0.3297 0.0432 -0.1961 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2314(3) 0.1861(3) -0.21859(14) 0.0349(8) Uani 1 1 d . . . . .
C20 C 0.1943(3) 0.1521(4) -0.29013(16) 0.0547(11) Uani 1 1 d . . . . .
H20A H 0.1514 0.2171 -0.3124 0.082 Uiso 1 1 calc R U . . .
H20B H 0.1468 0.0817 -0.2906 0.082 Uiso 1 1 calc R U . . .
H20C H 0.2606 0.1357 -0.3137 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1946(2) 0.2892(3) -0.19119(15) 0.0345(8) Uani 1 1 d . . . . .
H11 H 0.1467 0.3403 -0.2184 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2257(2) 0.3204(3) -0.12479(14) 0.0265(6) Uani 1 1 d . . . . .
C21 C 0.1822(3) 0.4327(3) -0.09675(16) 0.0369(8) Uani 1 1 d . . . . .
H21A H 0.1359 0.4748 -0.1321 0.055 Uiso 1 1 calc R U . . .
H21B H 0.2458 0.4823 -0.0798 0.055 Uiso 1 1 calc R U . . .
H21C H 0.1365 0.4138 -0.0602 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4179(3) 0.0634(3) -0.07012(16) 0.0352(7) Uani 1 1 d . . . . .
H19A H 0.4197 -0.0142 -0.0913 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3928 0.0551 -0.0253 0.053 Uiso 1 1 calc R U . . .
H19C H 0.4934 0.0981 -0.0666 0.053 Uiso 1 1 calc R U . . .
C27 C -0.1376(3) 0.3196(3) -0.01536(18) 0.0399(8) Uani 1 1 d . . . . .
H27A H -0.1226 0.3560 0.0294 0.048 Uiso 1 1 calc R U . . .
H27B H -0.0986 0.3681 -0.0469 0.048 Uiso 1 1 calc R U . . .
C28 C -0.2645(3) 0.3272(3) -0.0361(2) 0.0529(10) Uani 1 1 d . . . . .
H28A H -0.2808 0.2963 -0.0816 0.079 Uiso 1 1 calc R U . . .
H28B H -0.2888 0.4095 -0.0348 0.079 Uiso 1 1 calc R U . . .
H28C H -0.3051 0.2806 -0.0051 0.079 Uiso 1 1 calc R U . . .
C29 C -0.1506(3) 0.0916(3) 0.04710(16) 0.0356(7) Uani 1 1 d . . . . .
H29A H -0.2324 0.1033 0.0355 0.043 Uiso 1 1 calc R U . . .
H29B H -0.1345 0.0065 0.0428 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1201(3) 0.1290(3) 0.11913(18) 0.0529(10) Uani 1 1 d . . . . .
H30A H -0.0390 0.1185 0.1308 0.079 Uiso 1 1 calc R U . . .
H30B H -0.1617 0.0807 0.1488 0.079 Uiso 1 1 calc R U . . .
H30C H -0.1397 0.2121 0.1243 0.079 Uiso 1 1 calc R U . . .
C25 C -0.1223(3) 0.1057(3) -0.09204(16) 0.0379(8) Uani 1 1 d . . . . .
H25A H -0.1005 0.0215 -0.0908 0.045 Uiso 1 1 calc R U . . .
H25B H -0.2055 0.1096 -0.0985 0.045 Uiso 1 1 calc R U . . .
C26 C -0.0746(4) 0.1644(4) -0.15127(18) 0.0585(11) Uani 1 1 d . . . . .
H26A H -0.0944 0.2482 -0.1523 0.088 Uiso 1 1 calc R U . . .
H26B H -0.1061 0.1268 -0.1929 0.088 Uiso 1 1 calc R U . . .
H26C H 0.0075 0.1560 -0.1468 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.930(3) . ?
Cu1 P1 2.2003(9) . ?
P1 C25 1.823(3) . ?
P1 C29 1.824(3) . ?
P1 C27 1.826(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.389(4) . ?
C2 C13 1.502(4) . ?
C13 C14 1.401(4) . ?
C13 C18 1.404(4) . ?
C18 C17 1.394(4) . ?
C18 C23 1.516(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 C16 1.384(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.388(4) . ?
C16 C24 1.512(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 C14 1.397(4) . ?
C15 H15 0.9500 . ?
C14 C22 1.517(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.511(4) . ?
C7 C12 1.397(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.388(4) . ?
C8 C19 1.507(4) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C20 1.512(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C21 1.506(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 C26 1.523(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C1 Cu1 P1 168.36(9) . . ?
C25 P1 C29 102.93(15) . . ?
C25 P1 C27 104.85(16) . . ?
C29 P1 C27 104.63(16) . . ?
C25 P1 Cu1 118.51(11) . . ?
C29 P1 Cu1 117.27(11) . . ?
C27 P1 Cu1 107.24(11) . . ?
C2 C1 C6 115.9(2) . . ?
C2 C1 Cu1 121.40(19) . . ?
C6 C1 Cu1 122.17(19) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 C13 118.9(2) . . ?
C1 C2 C13 119.3(2) . . ?
C14 C13 C18 119.3(2) . . ?
C14 C13 C2 120.0(2) . . ?
C18 C13 C2 120.8(2) . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 C23 119.8(3) . . ?
C13 C18 C23 120.6(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C24 120.6(3) . . ?
C15 C16 C24 121.1(3) . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 C22 119.8(3) . . ?
C13 C14 C22 120.7(2) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 118.9(2) . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 C6 119.7(3) . . ?
C8 C7 C6 120.4(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C19 120.4(3) . . ?
C7 C8 C19 120.5(3) . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C20 121.3(3) . . ?
C9 C10 C20 121.0(3) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C21 120.2(3) . . ?
C7 C12 C21 120.7(3) . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C27 P1 117.2(2) . . ?
C28 C27 H27A 108.0 . . ?
P1 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
P1 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 112.9(2) . . ?
C30 C29 H29A 109.0 . . ?
P1 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
P1 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C25 P1 113.2(2) . . ?
C26 C25 H25A 108.9 . . ?
P1 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
P1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(4) . . . . ?
Cu1 C1 C2 C3 -170.8(2) . . . . ?
C6 C1 C2 C13 -177.8(2) . . . . ?
Cu1 C1 C2 C13 10.0(4) . . . . ?
C3 C2 C13 C14 -81.7(4) . . . . ?
C1 C2 C13 C14 97.6(3) . . . . ?
C3 C2 C13 C18 99.5(3) . . . . ?
C1 C2 C13 C18 -81.3(3) . . . . ?
C14 C13 C18 C17 -0.5(4) . . . . ?
C2 C13 C18 C17 178.4(2) . . . . ?
C14 C13 C18 C23 179.5(2) . . . . ?
C2 C13 C18 C23 -1.6(4) . . . . ?
C13 C18 C17 C16 -1.0(4) . . . . ?
C23 C18 C17 C16 179.1(3) . . . . ?
C18 C17 C16 C15 1.3(4) . . . . ?
C18 C17 C16 C24 -177.4(3) . . . . ?
C17 C16 C15 C14 -0.2(4) . . . . ?
C24 C16 C15 C14 178.5(3) . . . . ?
C16 C15 C14 C13 -1.2(4) . . . . ?
C16 C15 C14 C22 179.1(3) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
C2 C13 C14 C15 -177.4(2) . . . . ?
C18 C13 C14 C22 -178.8(3) . . . . ?
C2 C13 C14 C22 2.3(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C13 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 -178.3(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
Cu1 C1 C6 C5 170.2(2) . . . . ?
C2 C1 C6 C7 177.0(2) . . . . ?
Cu1 C1 C6 C7 -10.9(4) . . . . ?
C5 C6 C7 C12 -97.4(3) . . . . ?
C1 C6 C7 C12 83.7(3) . . . . ?
C5 C6 C7 C8 82.2(4) . . . . ?
C1 C6 C7 C8 -96.8(3) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C12 C7 C8 C19 178.1(3) . . . . ?
C6 C7 C8 C19 -1.5(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C19 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C20 -179.1(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C20 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C7 1.0(4) . . . . ?
C10 C11 C12 C21 -179.1(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C6 C7 C12 C11 179.7(2) . . . . ?
C8 C7 C12 C21 -179.9(3) . . . . ?
C6 C7 C12 C21 -0.3(4) . . . . ?
C25 P1 C27 C28 50.0(3) . . . . ?
C29 P1 C27 C28 -58.0(3) . . . . ?
Cu1 P1 C27 C28 176.8(3) . . . . ?
C25 P1 C29 C30 177.5(3) . . . . ?
C27 P1 C29 C30 -73.2(3) . . . . ?
Cu1 P1 C29 C30 45.5(3) . . . . ?
C29 P1 C25 C26 176.6(3) . . . . ?
C27 P1 C25 C26 67.4(3) . . . . ?
Cu1 P1 C25 C26 -52.1(3) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.070

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_PhCuPEt3
_database_code_depnum_ccdc_archive 'CCDC 1491745'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H43 Cu1 P2'
_chemical_formula_sum            'C30 H43 Cu P2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         529.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   15.958(3)
_cell_length_b                   10.5272(19)
_cell_length_c                   17.379(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.505(2)
_cell_angle_gamma                90
_cell_volume                     2813.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9360
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.64
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16066
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6434
_reflns_number_gt                6163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0154P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C c'
_symmetry_int_tables_number      9
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6434
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C -0.51918(15) -1.1039(2) -0.25186(15) 0.0175(5) Uani 1 1 d . . . . .
Cu1 Cu -0.50032(2) -0.79631(2) -0.25283(2) 0.01533(7) Uani 1 1 d . . . . .
P1 P -0.49958(4) -0.77433(6) -0.38140(4) 0.01652(13) Uani 1 1 d . . . . .
P2 P -0.58673(4) -0.67010(6) -0.20221(4) 0.01692(13) Uani 1 1 d . . . . .
C8 C -0.60047(16) -1.0479(2) -0.25899(15) 0.0202(5) Uani 1 1 d . . . . .
H8 H -0.6053 -0.9800 -0.2244 0.024 Uiso 1 1 calc R U . . .
C2 C -0.44033(15) -1.0571(2) -0.19016(14) 0.0160(5) Uani 1 1 d . . . . .
C23 C -0.51676(17) -0.6152(2) -0.42798(15) 0.0228(5) Uani 1 1 d . . . . .
H23A H -0.5114 -0.6210 -0.4833 0.027 Uiso 1 1 calc R U . . .
H23B H -0.5765 -0.5862 -0.4306 0.027 Uiso 1 1 calc R U . . .
C13 C -0.33420(16) -0.7491(2) -0.10635(15) 0.0193(5) Uani 1 1 d . . . . .
C12 C -0.51537(17) -1.2045(2) -0.30328(15) 0.0206(5) Uani 1 1 d . . . . .
H12 H -0.4613 -1.2455 -0.2991 0.025 Uiso 1 1 calc R U . . .
C19 C -0.39592(17) -0.8178(2) -0.40137(16) 0.0231(6) Uani 1 1 d . . . . .
H19A H -0.3994 -0.7991 -0.4580 0.028 Uiso 1 1 calc R U . . .
H19B H -0.3491 -0.7645 -0.3679 0.028 Uiso 1 1 calc R U . . .
C1 C -0.42537(16) -0.9241(2) -0.18368(14) 0.0168(5) Uani 1 1 d . . . . .
C18 C -0.33687(17) -0.6648(2) -0.16988(16) 0.0244(6) Uani 1 1 d . . . . .
H18 H -0.3480 -0.6970 -0.2227 0.029 Uiso 1 1 calc R U . . .
C9 C -0.67446(17) -1.0897(2) -0.31589(16) 0.0233(6) Uani 1 1 d . . . . .
H9 H -0.7290 -1.0507 -0.3195 0.028 Uiso 1 1 calc R U . . .
C25 C -0.69990(17) -0.7246(3) -0.22353(17) 0.0273(6) Uani 1 1 d . . . . .
H25A H -0.7018 -0.8052 -0.1947 0.033 Uiso 1 1 calc R U . . .
H25B H -0.7344 -0.6608 -0.2034 0.033 Uiso 1 1 calc R U . . .
C15 C -0.30484(17) -0.5680(3) -0.01681(17) 0.0290(6) Uani 1 1 d . . . . .
H15 H -0.2936 -0.5350 0.0358 0.035 Uiso 1 1 calc R U . . .
C22 C -0.5792(2) -0.8697(3) -0.53911(16) 0.0318(7) Uani 1 1 d . . . . .
H22A H -0.6248 -0.9258 -0.5701 0.048 Uiso 1 1 calc R U . . .
H22B H -0.5898 -0.7827 -0.5595 0.048 Uiso 1 1 calc R U . . .
H22C H -0.5225 -0.8986 -0.5440 0.048 Uiso 1 1 calc R U . . .
C14 C -0.31815(17) -0.6975(2) -0.02977(16) 0.0236(6) Uani 1 1 d . . . . .
H14 H -0.3163 -0.7519 0.0143 0.028 Uiso 1 1 calc R U . . .
C4 C -0.31575(17) -1.1040(2) -0.08047(15) 0.0224(5) Uani 1 1 d . . . . .
H4 H -0.2789 -1.1638 -0.0467 0.027 Uiso 1 1 calc R U . . .
C16 C -0.30784(18) -0.4873(3) -0.07964(18) 0.0329(7) Uani 1 1 d . . . . .
H16 H -0.2992 -0.3987 -0.0706 0.039 Uiso 1 1 calc R U . . .
C28 C -0.6552(2) -0.4166(3) -0.19926(18) 0.0354(7) Uani 1 1 d . . . . .
H28A H -0.6544 -0.3305 -0.2205 0.053 Uiso 1 1 calc R U . . .
H28B H -0.7147 -0.4496 -0.2147 0.053 Uiso 1 1 calc R U . . .
H28C H -0.6339 -0.4145 -0.1409 0.053 Uiso 1 1 calc R U . . .
C17 C -0.32355(19) -0.5362(3) -0.15660(18) 0.0319(7) Uani 1 1 d . . . . .
H17 H -0.3251 -0.4809 -0.2001 0.038 Uiso 1 1 calc R U . . .
C3 C -0.38715(16) -1.1449(2) -0.14076(15) 0.0204(5) Uani 1 1 d . . . . .
H3 H -0.3994 -1.2331 -0.1480 0.025 Uiso 1 1 calc R U . . .
C30 C -0.5455(2) -0.7872(3) -0.05177(17) 0.0313(7) Uani 1 1 d . . . . .
H30A H -0.5288 -0.7752 0.0063 0.047 Uiso 1 1 calc R U . . .
H30B H -0.6009 -0.8331 -0.0679 0.047 Uiso 1 1 calc R U . . .
H30C H -0.5004 -0.8363 -0.0673 0.047 Uiso 1 1 calc R U . . .
C10 C -0.66882(18) -1.1876(2) -0.36700(15) 0.0236(6) Uani 1 1 d . . . . .
H10 H -0.7191 -1.2151 -0.4065 0.028 Uiso 1 1 calc R U . . .
C29 C -0.55545(19) -0.6575(2) -0.09305(15) 0.0248(6) Uani 1 1 d . . . . .
H29A H -0.4997 -0.6109 -0.0756 0.030 Uiso 1 1 calc R U . . .
H29B H -0.6001 -0.6077 -0.0762 0.030 Uiso 1 1 calc R U . . .
C24 C -0.45203(18) -0.5178(2) -0.38212(17) 0.0282(6) Uani 1 1 d . . . . .
H24A H -0.4636 -0.4352 -0.4089 0.042 Uiso 1 1 calc R U . . .
H24B H -0.4580 -0.5103 -0.3276 0.042 Uiso 1 1 calc R U . . .
H24C H -0.3928 -0.5451 -0.3803 0.042 Uiso 1 1 calc R U . . .
C5 C -0.29930(16) -0.9753(2) -0.07054(14) 0.0203(5) Uani 1 1 d . . . . .
H5 H -0.2512 -0.9464 -0.0292 0.024 Uiso 1 1 calc R U . . .
C6 C -0.35269(16) -0.8873(2) -0.12066(14) 0.0176(5) Uani 1 1 d . . . . .
C20 C -0.37222(19) -0.9570(3) -0.38485(18) 0.0317(7) Uani 1 1 d . . . . .
H20A H -0.3166 -0.9743 -0.3966 0.047 Uiso 1 1 calc R U . . .
H20B H -0.3672 -0.9759 -0.3286 0.047 Uiso 1 1 calc R U . . .
H20C H -0.4176 -1.0105 -0.4188 0.047 Uiso 1 1 calc R U . . .
C27 C -0.59654(19) -0.5026(2) -0.23308(16) 0.0261(6) Uani 1 1 d . . . . .
H27A H -0.5375 -0.4653 -0.2186 0.031 Uiso 1 1 calc R U . . .
H27B H -0.6179 -0.5002 -0.2920 0.031 Uiso 1 1 calc R U . . .
C11 C -0.58888(18) -1.2457(2) -0.36026(15) 0.0228(6) Uani 1 1 d . . . . .
H11 H -0.5846 -1.3140 -0.3948 0.027 Uiso 1 1 calc R U . . .
C21 C -0.57994(17) -0.8728(3) -0.45140(14) 0.0238(6) Uani 1 1 d . . . . .
H21A H -0.5714 -0.9619 -0.4328 0.029 Uiso 1 1 calc R U . . .
H21B H -0.6385 -0.8466 -0.4482 0.029 Uiso 1 1 calc R U . . .
C26 C -0.74090(18) -0.7454(3) -0.31262(18) 0.0315(7) Uani 1 1 d . . . . .
H26A H -0.8011 -0.7743 -0.3211 0.047 Uiso 1 1 calc R U . . .
H26B H -0.7403 -0.6654 -0.3413 0.047 Uiso 1 1 calc R U . . .
H26C H -0.7077 -0.8098 -0.3326 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 C12 1.398(3) . ?
C7 C8 1.400(3) . ?
C7 C2 1.501(3) . ?
Cu1 C1 1.979(2) . ?
Cu1 P1 2.2495(8) . ?
Cu1 P2 2.2558(7) . ?
P1 C21 1.834(3) . ?
P1 C19 1.837(3) . ?
P1 C23 1.849(3) . ?
P2 C29 1.833(3) . ?
P2 C25 1.836(3) . ?
P2 C27 1.837(2) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C2 C3 1.386(3) . ?
C2 C1 1.420(3) . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C13 C14 1.396(4) . ?
C13 C18 1.408(4) . ?
C13 C6 1.492(4) . ?
C12 C11 1.387(4) . ?
C12 H12 0.9500 . ?
C19 C20 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1 C6 1.420(3) . ?
C18 C17 1.380(4) . ?
C18 H18 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C25 C26 1.527(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C15 C16 1.374(4) . ?
C15 C14 1.388(4) . ?
C15 H15 0.9500 . ?
C22 C21 1.528(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14 0.9500 . ?
C4 C5 1.383(4) . ?
C4 C3 1.394(4) . ?
C4 H4 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C28 C27 1.528(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C30 C29 1.530(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C11 H11 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C12 C7 C8 117.4(2) . . ?
C12 C7 C2 122.3(2) . . ?
C8 C7 C2 120.3(2) . . ?
C1 Cu1 P1 120.68(7) . . ?
C1 Cu1 P2 119.79(7) . . ?
P1 Cu1 P2 119.53(2) . . ?
C21 P1 C19 103.83(12) . . ?
C21 P1 C23 103.07(12) . . ?
C19 P1 C23 100.30(12) . . ?
C21 P1 Cu1 114.35(9) . . ?
C19 P1 Cu1 113.97(9) . . ?
C23 P1 Cu1 119.25(9) . . ?
C29 P2 C25 102.26(13) . . ?
C29 P2 C27 102.20(12) . . ?
C25 P2 C27 103.79(13) . . ?
C29 P2 Cu1 114.86(9) . . ?
C25 P2 Cu1 114.10(9) . . ?
C27 P2 Cu1 117.69(9) . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C3 C2 C1 123.1(2) . . ?
C3 C2 C7 118.8(2) . . ?
C1 C2 C7 118.1(2) . . ?
C24 C23 P1 112.39(18) . . ?
C24 C23 H23A 109.1 . . ?
P1 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
P1 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C14 C13 C18 117.5(2) . . ?
C14 C13 C6 121.1(2) . . ?
C18 C13 C6 121.4(2) . . ?
C11 C12 C7 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C20 C19 P1 113.30(19) . . ?
C20 C19 H19A 108.9 . . ?
P1 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
P1 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C6 C1 C2 114.6(2) . . ?
C6 C1 Cu1 121.29(18) . . ?
C2 C1 Cu1 124.11(18) . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C26 C25 P2 112.4(2) . . ?
C26 C25 H25A 109.1 . . ?
P2 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
P2 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C30 C29 P2 112.72(18) . . ?
C30 C29 H29A 109.0 . . ?
P2 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
P2 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 122.5(2) . . ?
C5 C6 C13 118.9(2) . . ?
C1 C6 C13 118.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 P2 118.01(19) . . ?
C28 C27 H27A 107.8 . . ?
P2 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
P2 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C22 C21 P1 117.34(19) . . ?
C22 C21 H21A 108.0 . . ?
P1 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
P1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C7 C8 C9 -0.9(3) . . . . ?
C2 C7 C8 C9 180.0(2) . . . . ?
C12 C7 C2 C3 -48.6(3) . . . . ?
C8 C7 C2 C3 130.5(2) . . . . ?
C12 C7 C2 C1 133.3(2) . . . . ?
C8 C7 C2 C1 -47.6(3) . . . . ?
C21 P1 C23 C24 -176.30(19) . . . . ?
C19 P1 C23 C24 -69.4(2) . . . . ?
Cu1 P1 C23 C24 55.7(2) . . . . ?
C8 C7 C12 C11 1.3(4) . . . . ?
C2 C7 C12 C11 -179.6(2) . . . . ?
C21 P1 C19 C20 -62.0(2) . . . . ?
C23 P1 C19 C20 -168.3(2) . . . . ?
Cu1 P1 C19 C20 63.1(2) . . . . ?
C3 C2 C1 C6 -1.8(3) . . . . ?
C7 C2 C1 C6 176.2(2) . . . . ?
C3 C2 C1 Cu1 -179.66(18) . . . . ?
C7 C2 C1 Cu1 -1.7(3) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
C6 C13 C18 C17 177.1(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C29 P2 C25 C26 -178.8(2) . . . . ?
C27 P2 C25 C26 75.2(2) . . . . ?
Cu1 P2 C25 C26 -54.1(2) . . . . ?
C16 C15 C14 C13 0.5(4) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C6 C13 C14 C15 -177.0(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C13 C18 C17 C16 -0.5(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C7 C2 C3 C4 -177.0(2) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C25 P2 C29 C30 71.0(2) . . . . ?
C27 P2 C29 C30 178.3(2) . . . . ?
Cu1 P2 C29 C30 -53.1(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C13 178.2(2) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
Cu1 C1 C6 C5 179.35(18) . . . . ?
C2 C1 C6 C13 -177.0(2) . . . . ?
Cu1 C1 C6 C13 0.9(3) . . . . ?
C14 C13 C6 C5 -47.0(3) . . . . ?
C18 C13 C6 C5 136.5(3) . . . . ?
C14 C13 C6 C1 131.5(3) . . . . ?
C18 C13 C6 C1 -45.0(3) . . . . ?
C29 P2 C27 C28 -53.4(3) . . . . ?
C25 P2 C27 C28 52.7(3) . . . . ?
Cu1 P2 C27 C28 179.81(19) . . . . ?
C7 C12 C11 C10 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C19 P1 C21 C22 -51.2(2) . . . . ?
C23 P1 C21 C22 53.0(2) . . . . ?
Cu1 P1 C21 C22 -176.00(18) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.042

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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 
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data_Cu1MesS
_database_code_depnum_ccdc_archive 'CCDC 1491746'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H75 Cu3 S3'
_chemical_formula_sum            'C72 H75 Cu3 S3'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1227.12

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

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

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

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

_cell_length_a                   13.0283(6)
_cell_length_b                   14.0454(7)
_cell_length_c                   18.6504(9)
_cell_angle_alpha                85.028(4)
_cell_angle_beta                 74.327(4)
_cell_angle_gamma                65.477(3)
_cell_volume                     2988.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3399
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      24.6
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21848
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             13339
_reflns_number_gt                9241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_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)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13339
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46457(5) 0.32785(4) 0.24024(3) 0.01978(15) Uani 1 1 d . . . . .
Cu2 Cu 0.25302(5) 0.31508(4) 0.26644(3) 0.01946(15) Uani 1 1 d . . . . .
Cu3 Cu 0.26890(5) 0.49415(4) 0.28719(3) 0.01922(15) Uani 1 1 d . . . . .
S1 S 0.42914(10) 0.19410(8) 0.21753(6) 0.0180(2) Uani 1 1 d . . . . .
S2 S 0.10850(9) 0.47271(8) 0.29561(6) 0.0174(2) Uani 1 1 d . . . . .
S3 S 0.44026(10) 0.46241(9) 0.30584(6) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.4664(4) 0.1006(3) 0.2881(3) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.5746(4) 0.0136(4) 0.2703(3) 0.0202(9) Uani 1 1 d . . . . .
C3 C 0.6049(4) -0.0620(4) 0.3230(3) 0.0284(11) Uani 1 1 d . . . . .
H3 H 0.6780 -0.1207 0.3104 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5309(5) -0.0539(4) 0.3937(3) 0.0350(13) Uani 1 1 d . . . . .
H4 H 0.5532 -0.1056 0.4295 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4236(4) 0.0314(4) 0.4110(3) 0.0291(11) Uani 1 1 d . . . . .
H5 H 0.3721 0.0377 0.4591 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3895(4) 0.1082(4) 0.3589(3) 0.0212(10) Uani 1 1 d . . . . .
C7 C 0.6625(4) -0.0061(3) 0.1963(3) 0.0194(9) Uani 1 1 d . . . . .
C8 C 0.7639(4) 0.0096(4) 0.1905(3) 0.0226(10) Uani 1 1 d . . . . .
C9 C 0.8554(4) -0.0258(4) 0.1261(3) 0.0233(10) Uani 1 1 d . . . . .
H9 H 0.9236 -0.0142 0.1220 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8501(4) -0.0770(4) 0.0680(3) 0.0243(10) Uani 1 1 d . . . . .
C11 C 0.7472(4) -0.0880(4) 0.0732(3) 0.0252(11) Uani 1 1 d . . . . .
H11 H 0.7406 -0.1199 0.0327 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6529(4) -0.0533(3) 0.1364(3) 0.0219(10) Uani 1 1 d . . . . .
C13 C 0.2667(4) 0.1899(4) 0.3827(3) 0.0193(9) Uani 1 1 d . . . . .
C14 C 0.2381(4) 0.2808(4) 0.4231(3) 0.0189(9) Uani 1 1 d . . . . .
C15 C 0.1213(4) 0.3431(4) 0.4571(3) 0.0207(10) Uani 1 1 d . . . . .
H15 H 0.1027 0.4048 0.4844 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0313(4) 0.3166(4) 0.4520(3) 0.0224(10) Uani 1 1 d . . . . .
C17 C 0.0604(4) 0.2276(4) 0.4108(3) 0.0237(10) Uani 1 1 d . . . . .
H17 H -0.0004 0.2102 0.4055 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1764(4) 0.1621(4) 0.3764(3) 0.0223(10) Uani 1 1 d . . . . .
C19 C 0.7737(5) 0.0631(4) 0.2533(3) 0.0299(12) Uani 1 1 d . . . . .
H19A H 0.7088 0.1324 0.2638 0.045 Uiso 1 1 calc R U . . .
H19B H 0.8479 0.0708 0.2391 0.045 Uiso 1 1 calc R U . . .
H19C H 0.7707 0.0210 0.2979 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9548(5) -0.1220(4) 0.0014(3) 0.0374(13) Uani 1 1 d . . . . .
H20A H 0.9353 -0.1553 -0.0339 0.056 Uiso 1 1 calc R U . . .
H20B H 1.0210 -0.1742 0.0183 0.056 Uiso 1 1 calc R U . . .
H20C H 0.9759 -0.0656 -0.0230 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5432(4) -0.0676(4) 0.1404(3) 0.0294(11) Uani 1 1 d . . . . .
H21A H 0.5208 -0.0990 0.1878 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5572 -0.1137 0.0990 0.044 Uiso 1 1 calc R U . . .
H21C H 0.4802 0.0006 0.1370 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3345(4) 0.3052(4) 0.4363(3) 0.0231(10) Uani 1 1 d . . . . .
H22A H 0.3668 0.2598 0.4748 0.035 Uiso 1 1 calc R U . . .
H22B H 0.3027 0.3786 0.4528 0.035 Uiso 1 1 calc R U . . .
H22C H 0.3963 0.2930 0.3900 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0929(4) 0.3820(4) 0.4919(3) 0.0294(11) Uani 1 1 d . . . . .
H23A H -0.1246 0.4439 0.4629 0.044 Uiso 1 1 calc R U . . .
H23B H -0.0958 0.4041 0.5411 0.044 Uiso 1 1 calc R U . . .
H23C H -0.1394 0.3408 0.4978 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2051(5) 0.0603(4) 0.3394(3) 0.0310(12) Uani 1 1 d . . . . .
H24A H 0.1330 0.0572 0.3356 0.047 Uiso 1 1 calc R U . . .
H24B H 0.2443 0.0021 0.3689 0.047 Uiso 1 1 calc R U . . .
H24C H 0.2568 0.0550 0.2894 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0480(4) 0.5260(4) 0.2178(2) 0.0180(9) Uani 1 1 d . . . . .
C26 C 0.0452(4) 0.4612(4) 0.1660(3) 0.0208(10) Uani 1 1 d . . . . .
C27 C -0.0048(4) 0.5059(4) 0.1069(3) 0.0243(10) Uani 1 1 d . . . . .
H27 H -0.0065 0.4621 0.0716 0.029 Uiso 1 1 calc R U . . .
C28 C -0.0518(5) 0.6135(4) 0.0996(3) 0.0281(11) Uani 1 1 d . . . . .
H28 H -0.0820 0.6430 0.0580 0.034 Uiso 1 1 calc R U . . .
C29 C -0.0549(4) 0.6776(4) 0.1527(3) 0.0250(10) Uani 1 1 d . . . . .
H29 H -0.0902 0.7514 0.1483 0.030 Uiso 1 1 calc R U . . .
C30 C -0.0066(4) 0.6358(3) 0.2132(3) 0.0190(9) Uani 1 1 d . . . . .
C31 C 0.0831(4) 0.3445(4) 0.1723(3) 0.0195(9) Uani 1 1 d . . . . .
C32 C 0.0100(4) 0.3046(4) 0.2223(3) 0.0220(10) Uani 1 1 d . . . . .
C33 C 0.0383(5) 0.1979(4) 0.2203(3) 0.0257(11) Uani 1 1 d . . . . .
H33 H -0.0121 0.1710 0.2534 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1384(5) 0.1295(4) 0.1712(3) 0.0269(11) Uani 1 1 d . . . . .
C35 C 0.2109(4) 0.1696(4) 0.1248(3) 0.0246(10) Uani 1 1 d . . . . .
H35 H 0.2814 0.1230 0.0926 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1850(4) 0.2765(4) 0.1229(3) 0.0211(10) Uani 1 1 d . . . . .
C37 C -0.0204(4) 0.7121(3) 0.2697(3) 0.0196(9) Uani 1 1 d . . . . .
C38 C -0.1049(4) 0.7272(4) 0.3381(3) 0.0200(9) Uani 1 1 d . . . . .
C39 C -0.1244(4) 0.8046(4) 0.3889(3) 0.0235(10) Uani 1 1 d . . . . .
H39 H -0.1818 0.8149 0.4349 0.028 Uiso 1 1 calc R U . . .
C40 C -0.0615(4) 0.8670(4) 0.3734(3) 0.0243(10) Uani 1 1 d . . . . .
C41 C 0.0178(4) 0.8537(4) 0.3040(3) 0.0238(10) Uani 1 1 d . . . . .
H41 H 0.0575 0.8987 0.2917 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0415(4) 0.7771(4) 0.2518(3) 0.0210(10) Uani 1 1 d . . . . .
C43 C -0.0998(4) 0.3768(4) 0.2761(3) 0.0256(11) Uani 1 1 d . . . . .
H43A H -0.0788 0.4074 0.3123 0.038 Uiso 1 1 calc R U . . .
H43B H -0.1446 0.3371 0.3024 0.038 Uiso 1 1 calc R U . . .
H43C H -0.1471 0.4328 0.2486 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1651(5) 0.0147(4) 0.1680(3) 0.0352(13) Uani 1 1 d . . . . .
H44A H 0.1764 -0.0066 0.1168 0.053 Uiso 1 1 calc R U . . .
H44B H 0.0999 0.0016 0.2010 0.053 Uiso 1 1 calc R U . . .
H44C H 0.2364 -0.0258 0.1842 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2645(5) 0.3162(4) 0.0686(3) 0.0318(12) Uani 1 1 d . . . . .
H45A H 0.3433 0.2602 0.0549 0.048 Uiso 1 1 calc R U . . .
H45B H 0.2668 0.3754 0.0915 0.048 Uiso 1 1 calc R U . . .
H45C H 0.2358 0.3392 0.0240 0.048 Uiso 1 1 calc R U . . .
C46 C -0.1779(4) 0.6647(4) 0.3562(3) 0.0265(11) Uani 1 1 d . . . . .
H46A H -0.2106 0.6662 0.3143 0.040 Uiso 1 1 calc R U . . .
H46B H -0.2416 0.6949 0.4009 0.040 Uiso 1 1 calc R U . . .
H46C H -0.1292 0.5921 0.3651 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0815(5) 0.9486(4) 0.4294(3) 0.0331(12) Uani 1 1 d . . . . .
H47A H -0.0265 0.9180 0.4605 0.050 Uiso 1 1 calc R U . . .
H47B H -0.1616 0.9728 0.4609 0.050 Uiso 1 1 calc R U . . .
H47C H -0.0692 1.0081 0.4031 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1278(4) 0.7669(4) 0.1780(3) 0.0260(11) Uani 1 1 d . . . . .
H48A H 0.1546 0.6972 0.1558 0.039 Uiso 1 1 calc R U . . .
H48B H 0.1948 0.7767 0.1850 0.039 Uiso 1 1 calc R U . . .
H48C H 0.0906 0.8203 0.1448 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5163(4) 0.5335(4) 0.2494(3) 0.0201(9) Uani 1 1 d . . . . .
C50 C 0.5239(4) 0.6161(4) 0.2833(3) 0.0231(10) Uani 1 1 d . . . . .
C51 C 0.5880(5) 0.6696(4) 0.2407(3) 0.0281(11) Uani 1 1 d . . . . .
H51 H 0.5918 0.7261 0.2628 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6453(5) 0.6415(4) 0.1676(3) 0.0343(13) Uani 1 1 d . . . . .
H52 H 0.6901 0.6776 0.1398 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6387(5) 0.5616(4) 0.1338(3) 0.0301(11) Uani 1 1 d . . . . .
H53 H 0.6775 0.5443 0.0826 0.036 Uiso 1 1 calc R U . . .
C54 C 0.5753(4) 0.5055(4) 0.1741(3) 0.0212(10) Uani 1 1 d . . . . .
C55 C 0.4654(4) 0.6496(3) 0.3633(3) 0.0193(9) Uani 1 1 d . . . . .
C56 C 0.5242(4) 0.6042(3) 0.4183(3) 0.0206(10) Uani 1 1 d . . . . .
C57 C 0.4718(4) 0.6435(4) 0.4915(3) 0.0214(10) Uani 1 1 d . . . . .
H57 H 0.5107 0.6112 0.5292 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3648(4) 0.7281(4) 0.5107(3) 0.0248(10) Uani 1 1 d . . . . .
C59 C 0.3067(4) 0.7709(4) 0.4560(3) 0.0269(11) Uani 1 1 d . . . . .
H59 H 0.2320 0.8275 0.4689 0.032 Uiso 1 1 calc R U . . .
C60 C 0.3545(4) 0.7333(4) 0.3824(3) 0.0249(11) Uani 1 1 d . . . . .
C61 C 0.5768(4) 0.4176(4) 0.1333(3) 0.0213(10) Uani 1 1 d . . . . .
C62 C 0.6751(4) 0.3206(4) 0.1218(3) 0.0251(10) Uani 1 1 d . . . . .
C63 C 0.6835(4) 0.2448(4) 0.0749(3) 0.0267(11) Uani 1 1 d . . . . .
H63 H 0.7485 0.1789 0.0688 0.032 Uiso 1 1 calc R U . . .
C64 C 0.5998(4) 0.2622(4) 0.0366(3) 0.0250(10) Uani 1 1 d . . . . .
C65 C 0.5048(4) 0.3587(4) 0.0478(3) 0.0237(10) Uani 1 1 d . . . . .
H65 H 0.4476 0.3725 0.0212 0.028 Uiso 1 1 calc R U . . .
C66 C 0.4899(4) 0.4355(4) 0.0960(3) 0.0212(10) Uani 1 1 d . . . . .
C67 C 0.6426(4) 0.5139(4) 0.3991(3) 0.0264(11) Uani 1 1 d . . . . .
H67A H 0.6996 0.5379 0.3667 0.040 Uiso 1 1 calc R U . . .
H67B H 0.6386 0.4583 0.3732 0.040 Uiso 1 1 calc R U . . .
H67C H 0.6665 0.4869 0.4449 0.040 Uiso 1 1 calc R U . . .
C68 C 0.3127(5) 0.7736(4) 0.5895(3) 0.0378(13) Uani 1 1 d . . . . .
H68A H 0.3198 0.8401 0.5913 0.057 Uiso 1 1 calc R U . . .
H68B H 0.3546 0.7245 0.6230 0.057 Uiso 1 1 calc R U . . .
H68C H 0.2301 0.7857 0.6053 0.057 Uiso 1 1 calc R U . . .
C69 C 0.2901(5) 0.7811(4) 0.3231(4) 0.0437(16) Uani 1 1 d . . . . .
H69A H 0.2175 0.8413 0.3446 0.066 Uiso 1 1 calc R U . . .
H69B H 0.2719 0.7289 0.3039 0.066 Uiso 1 1 calc R U . . .
H69C H 0.3393 0.8043 0.2823 0.066 Uiso 1 1 calc R U . . .
C70 C 0.7721(5) 0.3020(5) 0.1585(3) 0.0374(13) Uani 1 1 d . . . . .
H70A H 0.8300 0.2295 0.1485 0.056 Uiso 1 1 calc R U . . .
H70B H 0.7394 0.3147 0.2124 0.056 Uiso 1 1 calc R U . . .
H70C H 0.8097 0.3498 0.1383 0.056 Uiso 1 1 calc R U . . .
C71 C 0.6127(5) 0.1801(4) -0.0147(3) 0.0418(14) Uani 1 1 d . . . . .
H71A H 0.6041 0.1210 0.0143 0.063 Uiso 1 1 calc R U . . .
H71B H 0.6901 0.1559 -0.0499 0.063 Uiso 1 1 calc R U . . .
H71C H 0.5525 0.2093 -0.0422 0.063 Uiso 1 1 calc R U . . .
C72 C 0.3819(4) 0.5364(4) 0.1082(3) 0.0253(10) Uani 1 1 d . . . . .
H72A H 0.3484 0.5478 0.0654 0.038 Uiso 1 1 calc R U . . .
H72B H 0.4023 0.5946 0.1136 0.038 Uiso 1 1 calc R U . . .
H72C H 0.3245 0.5323 0.1535 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.2054(12) . ?
Cu1 S1 2.2103(12) . ?
Cu1 Cu3 2.6318(8) . ?
Cu1 Cu2 2.7449(8) . ?
Cu2 S1 2.2103(12) . ?
Cu2 S2 2.2221(12) . ?
Cu2 Cu3 2.6762(8) . ?
Cu3 S2 2.1952(12) . ?
Cu3 S3 2.2069(12) . ?
S1 C1 1.792(5) . ?
S2 C25 1.797(4) . ?
S3 C49 1.778(5) . ?
C1 C6 1.407(7) . ?
C1 C2 1.407(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C13 1.502(6) . ?
C7 C8 1.401(7) . ?
C7 C12 1.406(6) . ?
C8 C9 1.396(7) . ?
C8 C19 1.506(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C20 1.519(7) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9500 . ?
C12 C21 1.506(7) . ?
C13 C14 1.399(6) . ?
C13 C18 1.419(6) . ?
C14 C15 1.398(6) . ?
C14 C22 1.515(6) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(7) . ?
C16 C23 1.499(7) . ?
C17 C18 1.403(7) . ?
C17 H17 0.9500 . ?
C18 C24 1.500(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.401(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.400(6) . ?
C26 C31 1.507(6) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(6) . ?
C29 H29 0.9500 . ?
C30 C37 1.491(6) . ?
C31 C36 1.401(6) . ?
C31 C32 1.402(7) . ?
C32 C33 1.387(7) . ?
C32 C43 1.509(6) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(7) . ?
C34 C44 1.505(7) . ?
C35 C36 1.394(7) . ?
C35 H35 0.9500 . ?
C36 C45 1.492(7) . ?
C37 C38 1.407(7) . ?
C37 C42 1.416(6) . ?
C38 C39 1.401(6) . ?
C38 C46 1.504(6) . ?
C39 C40 1.396(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(7) . ?
C40 C47 1.512(7) . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C48 1.499(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.406(6) . ?
C49 C50 1.419(6) . ?
C50 C51 1.397(7) . ?
C50 C55 1.495(6) . ?
C51 C52 1.368(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(7) . ?
C53 H53 0.9500 . ?
C54 C61 1.497(6) . ?
C55 C56 1.399(6) . ?
C55 C60 1.408(6) . ?
C56 C57 1.396(6) . ?
C56 C67 1.507(6) . ?
C57 C58 1.383(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(7) . ?
C58 C68 1.514(7) . ?
C59 C60 1.393(7) . ?
C59 H59 0.9500 . ?
C60 C69 1.512(7) . ?
C61 C66 1.409(6) . ?
C61 C62 1.412(7) . ?
C62 C63 1.387(7) . ?
C62 C70 1.517(7) . ?
C63 C64 1.388(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(7) . ?
C64 C71 1.488(7) . ?
C65 C66 1.382(7) . ?
C65 H65 0.9500 . ?
C66 C72 1.506(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

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
S3 Cu1 S1 155.14(5) . . ?
S3 Cu1 Cu3 53.41(3) . . ?
S1 Cu1 Cu3 111.03(4) . . ?
S3 Cu1 Cu2 108.28(4) . . ?
S1 Cu1 Cu2 51.62(3) . . ?
Cu3 Cu1 Cu2 59.66(2) . . ?
S1 Cu2 S2 159.35(5) . . ?
S1 Cu2 Cu3 109.45(4) . . ?
S2 Cu2 Cu3 52.25(3) . . ?
S1 Cu2 Cu1 51.62(3) . . ?
S2 Cu2 Cu1 110.11(4) . . ?
Cu3 Cu2 Cu1 58.07(2) . . ?
S2 Cu3 S3 157.80(5) . . ?
S2 Cu3 Cu1 115.21(4) . . ?
S3 Cu3 Cu1 53.35(3) . . ?
S2 Cu3 Cu2 53.17(3) . . ?
S3 Cu3 Cu2 110.63(4) . . ?
Cu1 Cu3 Cu2 62.27(2) . . ?
C1 S1 Cu1 107.21(15) . . ?
C1 S1 Cu2 106.98(15) . . ?
Cu1 S1 Cu2 76.77(4) . . ?
C25 S2 Cu3 111.97(15) . . ?
C25 S2 Cu2 110.86(15) . . ?
Cu3 S2 Cu2 74.58(4) . . ?
C49 S3 Cu1 109.06(15) . . ?
C49 S3 Cu3 115.21(15) . . ?
Cu1 S3 Cu3 73.24(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 S1 122.6(3) . . ?
C2 C1 S1 118.2(3) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 C7 115.7(4) . . ?
C1 C2 C7 124.5(4) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C13 115.4(4) . . ?
C1 C6 C13 124.9(4) . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 C2 118.6(4) . . ?
C12 C7 C2 121.1(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 C19 120.8(4) . . ?
C7 C8 C19 120.2(4) . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 C20 120.8(5) . . ?
C11 C10 C20 121.1(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C21 120.2(4) . . ?
C7 C12 C21 120.6(4) . . ?
C14 C13 C18 119.5(4) . . ?
C14 C13 C6 122.3(4) . . ?
C18 C13 C6 116.9(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 C22 120.2(4) . . ?
C13 C14 C22 119.7(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 C23 121.3(4) . . ?
C15 C16 C23 120.5(4) . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 C24 120.6(4) . . ?
C13 C18 C24 120.6(4) . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.9(4) . . ?
C26 C25 S2 121.3(3) . . ?
C30 C25 S2 118.5(3) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C31 115.6(4) . . ?
C25 C26 C31 124.5(4) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C37 116.8(4) . . ?
C25 C30 C37 124.6(4) . . ?
C36 C31 C32 119.9(4) . . ?
C36 C31 C26 120.0(4) . . ?
C32 C31 C26 119.7(4) . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 C43 120.4(4) . . ?
C31 C32 C43 120.6(4) . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C44 120.9(5) . . ?
C33 C34 C44 120.9(5) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.6(4) . . ?
C35 C36 C45 120.0(4) . . ?
C31 C36 C45 121.4(4) . . ?
C38 C37 C42 119.9(4) . . ?
C38 C37 C30 119.3(4) . . ?
C42 C37 C30 120.5(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 C46 119.5(4) . . ?
C37 C38 C46 121.0(4) . . ?
C40 C39 C38 121.5(4) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 117.9(4) . . ?
C41 C40 C47 121.1(5) . . ?
C39 C40 C47 121.0(5) . . ?
C40 C41 C42 122.8(4) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C37 118.3(4) . . ?
C41 C42 C48 120.2(4) . . ?
C37 C42 C48 121.5(4) . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.5(4) . . ?
C54 C49 S3 122.0(3) . . ?
C50 C49 S3 118.3(4) . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 C55 117.9(4) . . ?
C49 C50 C55 122.9(4) . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 119.1(4) . . ?
C53 C54 C61 116.8(4) . . ?
C49 C54 C61 124.1(4) . . ?
C56 C55 C60 119.7(4) . . ?
C56 C55 C50 120.3(4) . . ?
C60 C55 C50 119.8(4) . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 C67 120.4(4) . . ?
C55 C56 C67 120.5(4) . . ?
C58 C57 C56 121.9(4) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C59 C58 C57 118.3(4) . . ?
C59 C58 C68 120.6(5) . . ?
C57 C58 C68 121.0(5) . . ?
C58 C59 C60 121.9(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C55 119.0(4) . . ?
C59 C60 C69 121.3(5) . . ?
C55 C60 C69 119.6(5) . . ?
C66 C61 C62 119.1(4) . . ?
C66 C61 C54 120.3(4) . . ?
C62 C61 C54 119.9(4) . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 C70 120.7(4) . . ?
C61 C62 C70 119.7(4) . . ?
C62 C63 C64 122.0(5) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C63 C64 C65 117.5(4) . . ?
C63 C64 C71 120.7(5) . . ?
C65 C64 C71 121.8(5) . . ?
C66 C65 C64 122.8(4) . . ?
C66 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C65 C66 C61 119.0(4) . . ?
C65 C66 C72 119.9(4) . . ?
C61 C66 C72 121.1(4) . . ?
C56 C67 H67A 109.5 . . ?
C56 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C56 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C60 C69 H69A 109.5 . . ?
C60 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C60 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71A 109.5 . . ?
C64 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C64 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C6 83.1(4) . . . . ?
Cu2 S1 C1 C6 2.1(4) . . . . ?
Cu1 S1 C1 C2 -100.3(3) . . . . ?
Cu2 S1 C1 C2 178.7(3) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
S1 C1 C2 C3 -178.1(4) . . . . ?
C6 C1 C2 C7 177.7(4) . . . . ?
S1 C1 C2 C7 0.9(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C7 C2 C3 C4 -179.5(5) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C1 -1.5(8) . . . . ?
C4 C5 C6 C13 174.2(5) . . . . ?
C2 C1 C6 C5 2.2(7) . . . . ?
S1 C1 C6 C5 178.9(4) . . . . ?
C2 C1 C6 C13 -173.0(4) . . . . ?
S1 C1 C6 C13 3.6(7) . . . . ?
C3 C2 C7 C8 -74.7(6) . . . . ?
C1 C2 C7 C8 106.2(5) . . . . ?
C3 C2 C7 C12 96.4(5) . . . . ?
C1 C2 C7 C12 -82.8(6) . . . . ?
C12 C7 C8 C9 -2.4(7) . . . . ?
C2 C7 C8 C9 168.8(4) . . . . ?
C12 C7 C8 C19 178.0(4) . . . . ?
C2 C7 C8 C19 -10.8(6) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C19 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 C11 3.5(7) . . . . ?
C8 C9 C10 C20 -175.1(5) . . . . ?
C9 C10 C11 C12 -3.0(7) . . . . ?
C20 C10 C11 C12 175.5(5) . . . . ?
C10 C11 C12 C7 -0.1(7) . . . . ?
C10 C11 C12 C21 -179.3(4) . . . . ?
C8 C7 C12 C11 2.8(7) . . . . ?
C2 C7 C12 C11 -168.2(4) . . . . ?
C8 C7 C12 C21 -177.9(4) . . . . ?
C2 C7 C12 C21 11.1(7) . . . . ?
C5 C6 C13 C14 87.4(6) . . . . ?
C1 C6 C13 C14 -97.1(6) . . . . ?
C5 C6 C13 C18 -79.9(6) . . . . ?
C1 C6 C13 C18 95.5(6) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
C6 C13 C14 C15 -166.6(4) . . . . ?
C18 C13 C14 C22 174.1(4) . . . . ?
C6 C13 C14 C22 7.0(7) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C22 C14 C15 C16 -173.5(4) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C14 C15 C16 C23 177.2(4) . . . . ?
C15 C16 C17 C18 2.1(7) . . . . ?
C23 C16 C17 C18 -176.4(5) . . . . ?
C16 C17 C18 C13 -1.6(7) . . . . ?
C16 C17 C18 C24 173.2(5) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C6 C13 C18 C17 168.0(4) . . . . ?
C14 C13 C18 C24 -174.5(4) . . . . ?
C6 C13 C18 C24 -6.8(7) . . . . ?
Cu3 S2 C25 C26 113.0(4) . . . . ?
Cu2 S2 C25 C26 31.8(4) . . . . ?
Cu3 S2 C25 C30 -72.7(4) . . . . ?
Cu2 S2 C25 C30 -153.9(3) . . . . ?
C30 C25 C26 C27 4.5(7) . . . . ?
S2 C25 C26 C27 178.7(4) . . . . ?
C30 C25 C26 C31 -169.8(4) . . . . ?
S2 C25 C26 C31 4.4(6) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C31 C26 C27 C28 174.5(5) . . . . ?
C26 C27 C28 C29 -3.2(8) . . . . ?
C27 C28 C29 C30 2.6(8) . . . . ?
C28 C29 C30 C25 1.6(7) . . . . ?
C28 C29 C30 C37 -176.7(5) . . . . ?
C26 C25 C30 C29 -5.1(7) . . . . ?
S2 C25 C30 C29 -179.5(3) . . . . ?
C26 C25 C30 C37 173.1(4) . . . . ?
S2 C25 C30 C37 -1.3(6) . . . . ?
C27 C26 C31 C36 75.3(6) . . . . ?
C25 C26 C31 C36 -110.2(5) . . . . ?
C27 C26 C31 C32 -97.9(5) . . . . ?
C25 C26 C31 C32 76.6(6) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
C26 C31 C32 C33 171.2(4) . . . . ?
C36 C31 C32 C43 179.7(4) . . . . ?
C26 C31 C32 C43 -7.1(7) . . . . ?
C31 C32 C33 C34 1.4(7) . . . . ?
C43 C32 C33 C34 179.8(5) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C32 C33 C34 C44 -177.7(5) . . . . ?
C33 C34 C35 C36 -2.9(7) . . . . ?
C44 C34 C35 C36 175.8(5) . . . . ?
C34 C35 C36 C31 2.3(7) . . . . ?
C34 C35 C36 C45 -177.2(5) . . . . ?
C32 C31 C36 C35 0.2(7) . . . . ?
C26 C31 C36 C35 -173.0(4) . . . . ?
C32 C31 C36 C45 179.7(4) . . . . ?
C26 C31 C36 C45 6.5(7) . . . . ?
C29 C30 C37 C38 103.1(5) . . . . ?
C25 C30 C37 C38 -75.1(6) . . . . ?
C29 C30 C37 C42 -70.0(6) . . . . ?
C25 C30 C37 C42 111.8(5) . . . . ?
C42 C37 C38 C39 -1.9(6) . . . . ?
C30 C37 C38 C39 -175.0(4) . . . . ?
C42 C37 C38 C46 175.5(4) . . . . ?
C30 C37 C38 C46 2.3(6) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C46 C38 C39 C40 -177.8(4) . . . . ?
C38 C39 C40 C41 3.1(7) . . . . ?
C38 C39 C40 C47 -178.6(4) . . . . ?
C39 C40 C41 C42 -3.9(7) . . . . ?
C47 C40 C41 C42 177.9(4) . . . . ?
C40 C41 C42 C37 1.7(7) . . . . ?
C40 C41 C42 C48 179.9(4) . . . . ?
C38 C37 C42 C41 1.2(6) . . . . ?
C30 C37 C42 C41 174.3(4) . . . . ?
C38 C37 C42 C48 -177.0(4) . . . . ?
C30 C37 C42 C48 -3.9(6) . . . . ?
Cu1 S3 C49 C54 3.0(4) . . . . ?
Cu3 S3 C49 C54 -77.0(4) . . . . ?
Cu1 S3 C49 C50 -172.6(3) . . . . ?
Cu3 S3 C49 C50 107.5(3) . . . . ?
C54 C49 C50 C51 1.3(7) . . . . ?
S3 C49 C50 C51 177.0(4) . . . . ?
C54 C49 C50 C55 -179.1(4) . . . . ?
S3 C49 C50 C55 -3.4(6) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C55 C50 C51 C52 178.8(5) . . . . ?
C50 C51 C52 C53 1.6(8) . . . . ?
C51 C52 C53 C54 -1.5(8) . . . . ?
C52 C53 C54 C49 1.3(8) . . . . ?
C52 C53 C54 C61 -177.8(5) . . . . ?
C50 C49 C54 C53 -1.2(7) . . . . ?
S3 C49 C54 C53 -176.7(4) . . . . ?
C50 C49 C54 C61 177.9(4) . . . . ?
S3 C49 C54 C61 2.4(6) . . . . ?
C51 C50 C55 C56 -89.9(6) . . . . ?
C49 C50 C55 C56 90.5(6) . . . . ?
C51 C50 C55 C60 84.7(6) . . . . ?
C49 C50 C55 C60 -94.9(6) . . . . ?
C60 C55 C56 C57 -0.4(6) . . . . ?
C50 C55 C56 C57 174.2(4) . . . . ?
C60 C55 C56 C67 179.5(4) . . . . ?
C50 C55 C56 C67 -5.9(6) . . . . ?
C55 C56 C57 C58 -1.9(7) . . . . ?
C67 C56 C57 C58 178.1(4) . . . . ?
C56 C57 C58 C59 3.2(7) . . . . ?
C56 C57 C58 C68 -176.4(5) . . . . ?
C57 C58 C59 C60 -2.1(7) . . . . ?
C68 C58 C59 C60 177.5(5) . . . . ?
C58 C59 C60 C55 -0.2(8) . . . . ?
C58 C59 C60 C69 -179.7(5) . . . . ?
C56 C55 C60 C59 1.5(7) . . . . ?
C50 C55 C60 C59 -173.2(4) . . . . ?
C56 C55 C60 C69 -179.0(5) . . . . ?
C50 C55 C60 C69 6.4(7) . . . . ?
C53 C54 C61 C66 -91.4(6) . . . . ?
C49 C54 C61 C66 89.5(6) . . . . ?
C53 C54 C61 C62 78.4(6) . . . . ?
C49 C54 C61 C62 -100.7(6) . . . . ?
C66 C61 C62 C63 -0.7(7) . . . . ?
C54 C61 C62 C63 -170.6(4) . . . . ?
C66 C61 C62 C70 177.1(5) . . . . ?
C54 C61 C62 C70 7.1(7) . . . . ?
C61 C62 C63 C64 2.2(8) . . . . ?
C70 C62 C63 C64 -175.6(5) . . . . ?
C62 C63 C64 C65 -1.2(7) . . . . ?
C62 C63 C64 C71 178.6(5) . . . . ?
C63 C64 C65 C66 -1.3(7) . . . . ?
C71 C64 C65 C66 178.9(5) . . . . ?
C64 C65 C66 C61 2.7(7) . . . . ?
C64 C65 C66 C72 -177.1(5) . . . . ?
C62 C61 C66 C65 -1.7(7) . . . . ?
C54 C61 C66 C65 168.2(4) . . . . ?
C62 C61 C66 C72 178.2(4) . . . . ?
C54 C61 C66 C72 -11.9(7) . . . . ?

_refine_diff_density_max         1.623
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.168

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_mesterphse3cu3
_database_code_depnum_ccdc_archive 'CCDC 1491747'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H75 Cu3 Se3'
_chemical_formula_sum            'C72 H75 Cu3 Se3'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1367.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.183(4)
_cell_length_b                   14.033(4)
_cell_length_c                   18.660(5)
_cell_angle_alpha                85.712(3)
_cell_angle_beta                 73.509(3)
_cell_angle_gamma                66.271(3)
_cell_volume                     3027.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7950
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.78
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.890
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36064
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         27.767
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13923
_reflns_number_gt                10609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0289P)²+0.1421P] 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         13923
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Se2 Se 0.10241(2) 0.47176(2) 0.30301(2) 0.01458(6) Uani 1 1 d . . . . .
Se3 Se 0.44865(2) 0.45408(2) 0.31346(2) 0.01635(7) Uani 1 1 d . . . . .
Se1 Se 0.43313(2) 0.18310(2) 0.20783(2) 0.01492(6) Uani 1 1 d . . . . .
Cu3 Cu 0.27441(3) 0.48680(3) 0.28984(2) 0.01754(8) Uani 1 1 d . . . . .
Cu1 Cu 0.46911(3) 0.32211(3) 0.23646(2) 0.01858(8) Uani 1 1 d . . . . .
Cu2 Cu 0.25473(3) 0.30951(2) 0.26769(2) 0.01813(8) Uani 1 1 d . . . . .
C49 C 0.5331(2) 0.5272(2) 0.24796(15) 0.0166(6) Uani 1 1 d . . . . .
C54 C 0.5903(2) 0.4945(2) 0.17318(15) 0.0180(6) Uani 1 1 d . . . . .
C61 C 0.5852(2) 0.4083(2) 0.13345(15) 0.0183(6) Uani 1 1 d . . . . .
C66 C 0.4974(2) 0.4297(2) 0.09817(15) 0.0189(6) Uani 1 1 d . . . . .
C65 C 0.5075(2) 0.3544(2) 0.04859(15) 0.0220(6) Uani 1 1 d . . . . .
H65 H 0.4501 0.3701 0.0230 0.026 Uiso 1 1 calc R U . . .
C64 C 0.5991(2) 0.2571(2) 0.03557(15) 0.0219(6) Uani 1 1 d . . . . .
C71 C 0.6061(3) 0.1768(3) -0.01678(18) 0.0352(8) Uani 1 1 d . . . . .
H71A H 0.6865 0.1399 -0.0461 0.053 Uiso 1 1 calc R U . . .
H71B H 0.5586 0.2112 -0.0506 0.053 Uiso 1 1 calc R U . . .
H71C H 0.5780 0.1268 0.0122 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6829(2) 0.2362(2) 0.07250(16) 0.0237(7) Uani 1 1 d . . . . .
H63 H 0.7448 0.1695 0.0651 0.028 Uiso 1 1 calc R U . . .
C62 C 0.6790(2) 0.3100(2) 0.12000(15) 0.0196(6) Uani 1 1 d . . . . .
C70 C 0.7754(2) 0.2865(2) 0.15567(17) 0.0273(7) Uani 1 1 d . . . . .
H70A H 0.8251 0.2120 0.1484 0.041 Uiso 1 1 calc R U . . .
H70B H 0.7428 0.3052 0.2093 0.041 Uiso 1 1 calc R U . . .
H70C H 0.8209 0.3270 0.1324 0.041 Uiso 1 1 calc R U . . .
C72 C 0.3945(2) 0.5324(2) 0.11187(17) 0.0253(7) Uani 1 1 d . . . . .
H72A H 0.3379 0.5313 0.1587 0.038 Uiso 1 1 calc R U . . .
H72B H 0.3596 0.5442 0.0704 0.038 Uiso 1 1 calc R U . . .
H72C H 0.4192 0.5887 0.1154 0.038 Uiso 1 1 calc R U . . .
C53 C 0.6570(2) 0.5465(2) 0.13079(17) 0.0248(7) Uani 1 1 d . . . . .
H53 H 0.6963 0.5256 0.0797 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6665(3) 0.6277(2) 0.16219(17) 0.0280(7) Uani 1 1 d . . . . .
H52 H 0.7124 0.6619 0.1328 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6091(3) 0.6591(2) 0.23647(17) 0.0248(7) Uani 1 1 d . . . . .
H51 H 0.6161 0.7148 0.2578 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5411(2) 0.6099(2) 0.28052(15) 0.0184(6) Uani 1 1 d . . . . .
C55 C 0.4773(2) 0.6503(2) 0.35977(15) 0.0179(6) Uani 1 1 d . . . . .
C60 C 0.3684(2) 0.7318(2) 0.37406(16) 0.0215(6) Uani 1 1 d . . . . .
C69 C 0.3137(3) 0.7735(2) 0.31132(18) 0.0337(8) Uani 1 1 d . . . . .
H69A H 0.3025 0.7181 0.2899 0.051 Uiso 1 1 calc R U . . .
H69B H 0.3642 0.7981 0.2725 0.051 Uiso 1 1 calc R U . . .
H69C H 0.2390 0.8315 0.3307 0.051 Uiso 1 1 calc R U . . .
C59 C 0.3105(3) 0.7723(2) 0.44715(17) 0.0260(7) Uani 1 1 d . . . . .
H59 H 0.2363 0.8277 0.4568 0.031 Uiso 1 1 calc R U . . .
C58 C 0.3575(2) 0.7343(2) 0.50612(16) 0.0238(7) Uani 1 1 d . . . . .
C57 C 0.4655(2) 0.6524(2) 0.49068(16) 0.0218(6) Uani 1 1 d . . . . .
H57 H 0.4989 0.6250 0.5306 0.026 Uiso 1 1 calc R U . . .
C56 C 0.5264(2) 0.6093(2) 0.41861(16) 0.0180(6) Uani 1 1 d . . . . .
C67 C 0.6425(2) 0.5203(2) 0.40477(16) 0.0228(6) Uani 1 1 d . . . . .
H67A H 0.7019 0.5433 0.3746 0.034 Uiso 1 1 calc R U . . .
H67B H 0.6428 0.4627 0.3780 0.034 Uiso 1 1 calc R U . . .
H67C H 0.6585 0.4969 0.4527 0.034 Uiso 1 1 calc R U . . .
C68 C 0.2945(3) 0.7804(3) 0.58510(18) 0.0384(8) Uani 1 1 d . . . . .
H68A H 0.2939 0.8499 0.5885 0.058 Uiso 1 1 calc R U . . .
H68B H 0.3338 0.7354 0.6201 0.058 Uiso 1 1 calc R U . . .
H68C H 0.2150 0.7855 0.5978 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4675(2) 0.0874(2) 0.28667(15) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.3868(2) 0.0992(2) 0.35714(15) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.2669(2) 0.1822(2) 0.37986(14) 0.0160(6) Uani 1 1 d . . . . .
C14 C 0.2415(2) 0.2717(2) 0.42300(15) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.1267(2) 0.3351(2) 0.45675(15) 0.0178(6) Uani 1 1 d . . . . .
H15 H 0.1096 0.3953 0.4857 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0360(2) 0.3131(2) 0.44944(15) 0.0190(6) Uani 1 1 d . . . . .
C17 C 0.0625(2) 0.2261(2) 0.40557(15) 0.0208(6) Uani 1 1 d . . . . .
H17 H 0.0015 0.2117 0.3984 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1759(2) 0.1595(2) 0.37187(15) 0.0190(6) Uani 1 1 d . . . . .
C24 C 0.2023(3) 0.0599(2) 0.33131(17) 0.0278(7) Uani 1 1 d . . . . .
H24A H 0.1305 0.0586 0.3270 0.042 Uiso 1 1 calc R U . . .
H24B H 0.2394 0.0004 0.3592 0.042 Uiso 1 1 calc R U . . .
H24C H 0.2543 0.0561 0.2812 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0877(2) 0.3815(2) 0.48908(17) 0.0290(7) Uani 1 1 d . . . . .
H23A H -0.0918 0.4046 0.5385 0.043 Uiso 1 1 calc R U . . .
H23B H -0.1358 0.3418 0.4949 0.043 Uiso 1 1 calc R U . . .
H23C H -0.1156 0.4423 0.4595 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3376(2) 0.2923(2) 0.43785(16) 0.0214(6) Uani 1 1 d . . . . .
H22A H 0.3088 0.3654 0.4546 0.032 Uiso 1 1 calc R U . . .
H22B H 0.4010 0.2779 0.3918 0.032 Uiso 1 1 calc R U . . .
H22C H 0.3653 0.2471 0.4768 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4173(3) 0.0249(2) 0.41001(16) 0.0263(7) Uani 1 1 d . . . . .
H5 H 0.3642 0.0328 0.4581 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5220(3) -0.0595(2) 0.39458(17) 0.0328(8) Uani 1 1 d . . . . .
H4 H 0.5406 -0.1091 0.4313 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5996(3) -0.0708(2) 0.32450(17) 0.0262(7) Uani 1 1 d . . . . .
H3 H 0.6713 -0.1294 0.3133 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5749(2) 0.0017(2) 0.27043(15) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.6665(2) -0.0184(2) 0.19690(15) 0.0179(6) Uani 1 1 d . . . . .
C12 C 0.6628(2) -0.0665(2) 0.13510(16) 0.0194(6) Uani 1 1 d . . . . .
C21 C 0.5578(3) -0.0859(2) 0.13602(17) 0.0282(7) Uani 1 1 d . . . . .
H21A H 0.5780 -0.1369 0.0958 0.042 Uiso 1 1 calc R U . . .
H21B H 0.4967 -0.0204 0.1286 0.042 Uiso 1 1 calc R U . . .
H21C H 0.5305 -0.1130 0.1843 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7583(2) -0.0979(2) 0.07276(15) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.7560 -0.1314 0.0312 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8572(2) -0.0820(2) 0.06899(15) 0.0214(6) Uani 1 1 d . . . . .
C20 C 0.9632(3) -0.1256(2) 0.00300(17) 0.0324(8) Uani 1 1 d . . . . .
H20A H 0.9895 -0.0703 -0.0168 0.049 Uiso 1 1 calc R U . . .
H20B H 0.9442 -0.1526 -0.0361 0.049 Uiso 1 1 calc R U . . .
H20C H 1.0245 -0.1820 0.0192 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8577(2) -0.0308(2) 0.12973(16) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.9237 -0.0175 0.1275 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7647(2) 0.0016(2) 0.19376(15) 0.0185(6) Uani 1 1 d . . . . .
C19 C 0.7696(2) 0.0546(2) 0.25888(16) 0.0243(7) Uani 1 1 d . . . . .
H19A H 0.7705 0.0095 0.3016 0.036 Uiso 1 1 calc R U . . .
H19B H 0.7018 0.1205 0.2725 0.036 Uiso 1 1 calc R U . . .
H19C H 0.8397 0.0685 0.2451 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0459(2) 0.5286(2) 0.21681(14) 0.0151(6) Uani 1 1 d . . . . .
C30 C -0.0033(2) 0.6375(2) 0.21149(15) 0.0154(6) Uani 1 1 d . . . . .
C37 C -0.0181(2) 0.71404(19) 0.26980(15) 0.0163(6) Uani 1 1 d . . . . .
C38 C -0.1047(2) 0.7325(2) 0.33766(15) 0.0173(6) Uani 1 1 d . . . . .
C39 C -0.1213(2) 0.8077(2) 0.38941(16) 0.0198(6) Uani 1 1 d . . . . .
H39 H -0.1797 0.8194 0.4355 0.024 Uiso 1 1 calc R U . . .
C40 C -0.0548(2) 0.8659(2) 0.37529(16) 0.0217(6) Uani 1 1 d . . . . .
C41 C 0.0282(2) 0.8494(2) 0.30678(16) 0.0199(6) Uani 1 1 d . . . . .
H41 H 0.0731 0.8900 0.2960 0.024 Uiso 1 1 calc R U . . .
C42 C 0.0476(2) 0.7749(2) 0.25328(16) 0.0180(6) Uani 1 1 d . . . . .
C48 C 0.1373(2) 0.7619(2) 0.17925(16) 0.0212(6) Uani 1 1 d . . . . .
H48A H 0.1005 0.8049 0.1425 0.032 Uiso 1 1 calc R U . . .
H48B H 0.1734 0.6886 0.1617 0.032 Uiso 1 1 calc R U . . .
H48C H 0.1963 0.7838 0.1855 0.032 Uiso 1 1 calc R U . . .
C47 C -0.0701(3) 0.9440(2) 0.43325(17) 0.0302(7) Uani 1 1 d . . . . .
H47A H -0.0159 0.9106 0.4632 0.045 Uiso 1 1 calc R U . . .
H47B H -0.1492 0.9694 0.4660 0.045 Uiso 1 1 calc R U . . .
H47C H -0.0550 1.0028 0.4081 0.045 Uiso 1 1 calc R U . . .
C46 C -0.1808(2) 0.6724(2) 0.35527(16) 0.0213(6) Uani 1 1 d . . . . .
H46A H -0.1403 0.6045 0.3738 0.032 Uiso 1 1 calc R U . . .
H46B H -0.1991 0.6623 0.3098 0.032 Uiso 1 1 calc R U . . .
H46C H -0.2523 0.7115 0.3936 0.032 Uiso 1 1 calc R U . . .
C29 C -0.0466(2) 0.6783(2) 0.15089(16) 0.0210(6) Uani 1 1 d . . . . .
H29 H -0.0794 0.7518 0.1469 0.025 Uiso 1 1 calc R U . . .
C28 C -0.0430(2) 0.6147(2) 0.09651(16) 0.0239(7) Uani 1 1 d . . . . .
H28 H -0.0698 0.6437 0.0544 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0002(2) 0.5080(2) 0.10414(15) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.0008 0.4641 0.0676 0.024 Uiso 1 1 calc R U . . .
C26 C 0.0431(2) 0.4636(2) 0.16449(15) 0.0165(6) Uani 1 1 d . . . . .
C31 C 0.0770(2) 0.3481(2) 0.17053(15) 0.0160(6) Uani 1 1 d . . . . .
C36 C 0.1797(2) 0.2778(2) 0.12211(15) 0.0167(6) Uani 1 1 d . . . . .
C45 C 0.2637(2) 0.3157(2) 0.06987(16) 0.0254(7) Uani 1 1 d . . . . .
H45A H 0.3401 0.2583 0.0557 0.038 Uiso 1 1 calc R U . . .
H45B H 0.2677 0.3726 0.0948 0.038 Uiso 1 1 calc R U . . .
H45C H 0.2381 0.3409 0.0250 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2025(2) 0.1721(2) 0.12339(15) 0.0199(6) Uani 1 1 d . . . . .
H35 H 0.2731 0.1246 0.0921 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1259(2) 0.1339(2) 0.16872(16) 0.0202(6) Uani 1 1 d . . . . .
C44 C 0.1487(3) 0.0199(2) 0.16520(17) 0.0285(7) Uani 1 1 d . . . . .
H44A H 0.1538 -0.0004 0.1148 0.043 Uiso 1 1 calc R U . . .
H44B H 0.0856 0.0074 0.2015 0.043 Uiso 1 1 calc R U . . .
H44C H 0.2215 -0.0215 0.1771 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0256(2) 0.2041(2) 0.21687(16) 0.0201(6) Uani 1 1 d . . . . .
H33 H -0.0271 0.1787 0.2492 0.024 Uiso 1 1 calc R U . . .
C32 C 0.0001(2) 0.3104(2) 0.21906(15) 0.0176(6) Uani 1 1 d . . . . .
C43 C -0.1094(2) 0.3835(2) 0.27238(16) 0.0219(6) Uani 1 1 d . . . . .
H43A H -0.1557 0.3447 0.2981 0.033 Uiso 1 1 calc R U . . .
H43B H -0.1535 0.4388 0.2444 0.033 Uiso 1 1 calc R U . . .
H43C H -0.0902 0.4144 0.3093 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 C25 1.947(3) . ?
Se2 Cu3 2.3038(8) . ?
Se2 Cu2 2.3332(6) . ?
Se3 C49 1.936(3) . ?
Se3 Cu1 2.3115(7) . ?
Se3 Cu3 2.3189(8) . ?
Se1 C1 1.941(3) . ?
Se1 Cu1 2.3152(7) . ?
Se1 Cu2 2.3180(6) . ?
Cu3 Cu1 2.6534(7) . ?
Cu3 Cu2 2.6762(8) . ?
Cu1 Cu2 2.7947(9) . ?
C49 C54 1.395(4) . ?
C49 C50 1.402(4) . ?
C54 C53 1.401(4) . ?
C54 C61 1.498(4) . ?
C61 C66 1.410(4) . ?
C61 C62 1.413(4) . ?
C66 C65 1.398(4) . ?
C66 C72 1.505(4) . ?
C65 C64 1.393(4) . ?
C65 H65 0.9500 . ?
C64 C63 1.387(4) . ?
C64 C71 1.504(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C63 C62 1.388(4) . ?
C63 H63 0.9500 . ?
C62 C70 1.509(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C53 C52 1.384(4) . ?
C53 H53 0.9500 . ?
C52 C51 1.384(4) . ?
C52 H52 0.9500 . ?
C51 C50 1.397(4) . ?
C51 H51 0.9500 . ?
C50 C55 1.500(4) . ?
C55 C60 1.395(4) . ?
C55 C56 1.402(4) . ?
C60 C59 1.393(4) . ?
C60 C69 1.507(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C59 C58 1.383(4) . ?
C59 H59 0.9500 . ?
C58 C57 1.389(4) . ?
C58 C68 1.515(4) . ?
C57 C56 1.392(4) . ?
C57 H57 0.9500 . ?
C56 C67 1.501(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C1 C2 1.408(4) . ?
C1 C6 1.409(4) . ?
C6 C5 1.399(4) . ?
C6 C13 1.499(4) . ?
C13 C18 1.407(4) . ?
C13 C14 1.413(4) . ?
C14 C15 1.392(4) . ?
C14 C22 1.508(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C23 1.513(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C24 1.503(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 C4 1.378(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.387(4) . ?
C4 H4 0.9500 . ?
C3 C2 1.387(4) . ?
C3 H3 0.9500 . ?
C2 C7 1.504(4) . ?
C7 C12 1.401(4) . ?
C7 C8 1.416(4) . ?
C12 C11 1.390(4) . ?
C12 C21 1.510(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 C10 1.391(4) . ?
C11 H11 0.9500 . ?
C10 C9 1.389(4) . ?
C10 C20 1.514(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 C8 1.392(4) . ?
C9 H9 0.9500 . ?
C8 C19 1.501(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 C26 1.403(4) . ?
C25 C30 1.408(4) . ?
C30 C29 1.392(4) . ?
C30 C37 1.504(4) . ?
C37 C38 1.402(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.393(4) . ?
C38 C46 1.509(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(4) . ?
C40 C47 1.513(4) . ?
C41 C42 1.397(4) . ?
C41 H41 0.9500 . ?
C42 C48 1.509(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 C28 1.380(4) . ?
C29 H29 0.9500 . ?
C28 C27 1.383(4) . ?
C28 H28 0.9500 . ?
C27 C26 1.396(4) . ?
C27 H27 0.9500 . ?
C26 C31 1.503(4) . ?
C31 C32 1.403(4) . ?
C31 C36 1.409(4) . ?
C36 C35 1.389(4) . ?
C36 C45 1.498(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C35 C34 1.381(4) . ?
C35 H35 0.9500 . ?
C34 C33 1.391(4) . ?
C34 C44 1.507(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C33 C32 1.392(4) . ?
C33 H33 0.9500 . ?
C32 C43 1.507(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C25 Se2 Cu3 109.34(8) . . ?
C25 Se2 Cu2 108.87(8) . . ?
Cu3 Se2 Cu2 70.50(2) . . ?
C49 Se3 Cu1 103.59(8) . . ?
C49 Se3 Cu3 112.37(8) . . ?
Cu1 Se3 Cu3 69.924(15) . . ?
C1 Se1 Cu1 104.06(8) . . ?
C1 Se1 Cu2 102.40(8) . . ?
Cu1 Se1 Cu2 74.20(2) . . ?
Se2 Cu3 Se3 157.02(2) . . ?
Se2 Cu3 Cu1 118.25(3) . . ?
Se3 Cu3 Cu1 54.907(19) . . ?
Se2 Cu3 Cu2 55.267(12) . . ?
Se3 Cu3 Cu2 111.332(17) . . ?
Cu1 Cu3 Cu2 63.25(2) . . ?
Se3 Cu1 Se1 154.50(2) . . ?
Se3 Cu1 Cu3 55.169(19) . . ?
Se1 Cu1 Cu3 111.30(3) . . ?
Se3 Cu1 Cu2 107.574(17) . . ?
Se1 Cu1 Cu2 52.946(12) . . ?
Cu3 Cu1 Cu2 58.77(2) . . ?
Se1 Cu2 Se2 160.887(19) . . ?
Se1 Cu2 Cu3 110.42(2) . . ?
Se2 Cu2 Cu3 54.24(2) . . ?
Se1 Cu2 Cu1 52.85(2) . . ?
Se2 Cu2 Cu1 111.97(2) . . ?
Cu3 Cu2 Cu1 57.976(12) . . ?
C54 C49 C50 121.5(2) . . ?
C54 C49 Se3 121.6(2) . . ?
C50 C49 Se3 116.8(2) . . ?
C49 C54 C53 118.2(3) . . ?
C49 C54 C61 125.1(2) . . ?
C53 C54 C61 116.6(2) . . ?
C66 C61 C62 119.3(2) . . ?
C66 C61 C54 120.0(2) . . ?
C62 C61 C54 119.8(2) . . ?
C65 C66 C61 119.0(3) . . ?
C65 C66 C72 119.6(3) . . ?
C61 C66 C72 121.3(3) . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C63 C64 C65 118.2(3) . . ?
C63 C64 C71 121.1(3) . . ?
C65 C64 C71 120.7(3) . . ?
C64 C71 H71A 109.5 . . ?
C64 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C64 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C63 C62 122.0(3) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 C70 120.4(3) . . ?
C61 C62 C70 120.1(2) . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C52 C53 C54 121.1(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C50 C49 118.5(3) . . ?
C51 C50 C55 118.3(2) . . ?
C49 C50 C55 123.2(2) . . ?
C60 C55 C56 120.1(3) . . ?
C60 C55 C50 118.8(2) . . ?
C56 C55 C50 121.1(2) . . ?
C59 C60 C55 119.1(3) . . ?
C59 C60 C69 120.8(3) . . ?
C55 C60 C69 120.2(3) . . ?
C60 C69 H69A 109.5 . . ?
C60 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C60 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C58 C59 C60 122.1(3) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C58 C57 117.8(3) . . ?
C59 C58 C68 121.5(3) . . ?
C57 C58 C68 120.6(3) . . ?
C58 C57 C56 122.1(3) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C56 C55 118.8(3) . . ?
C57 C56 C67 120.2(2) . . ?
C55 C56 C67 121.0(3) . . ?
C56 C67 H67A 109.5 . . ?
C56 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C56 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 Se1 117.8(2) . . ?
C6 C1 Se1 121.9(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C13 116.1(2) . . ?
C1 C6 C13 125.6(2) . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 C6 118.4(2) . . ?
C14 C13 C6 120.8(2) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 C22 120.6(2) . . ?
C13 C14 C22 120.2(2) . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 C23 121.1(3) . . ?
C15 C16 C23 120.8(3) . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 C24 120.7(3) . . ?
C13 C18 C24 119.6(2) . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 116.6(2) . . ?
C1 C2 C7 124.3(2) . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 C2 121.7(2) . . ?
C8 C7 C2 118.0(2) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C21 120.0(3) . . ?
C7 C12 C21 121.0(3) . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C11 C10 122.4(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C20 121.4(3) . . ?
C11 C10 C20 120.7(3) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C19 120.5(3) . . ?
C7 C8 C19 120.7(2) . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C25 C30 119.8(2) . . ?
C26 C25 Se2 121.01(19) . . ?
C30 C25 Se2 118.86(19) . . ?
C29 C30 C25 118.9(2) . . ?
C29 C30 C37 117.1(2) . . ?
C25 C30 C37 123.9(2) . . ?
C38 C37 C42 119.6(2) . . ?
C38 C37 C30 120.4(2) . . ?
C42 C37 C30 119.7(2) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 C46 119.5(2) . . ?
C37 C38 C46 120.9(2) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 118.3(3) . . ?
C39 C40 C47 121.1(3) . . ?
C41 C40 C47 120.6(3) . . ?
C40 C41 C42 122.0(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 118.8(3) . . ?
C41 C42 C48 119.6(2) . . ?
C37 C42 C48 121.5(2) . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C31 116.3(2) . . ?
C25 C26 C31 124.6(2) . . ?
C32 C31 C36 119.6(2) . . ?
C32 C31 C26 119.6(2) . . ?
C36 C31 C26 120.4(2) . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 C45 120.0(2) . . ?
C31 C36 C45 120.8(2) . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 C44 121.2(3) . . ?
C33 C34 C44 120.8(3) . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 C43 120.1(2) . . ?
C31 C32 C43 120.8(2) . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C49 C54 C53 0.1(4) . . . . ?
Se3 C49 C54 C53 -175.1(2) . . . . ?
C50 C49 C54 C61 -179.0(2) . . . . ?
Se3 C49 C54 C61 5.8(4) . . . . ?
C49 C54 C61 C66 88.1(3) . . . . ?
C53 C54 C61 C66 -91.0(3) . . . . ?
C49 C54 C61 C62 -103.0(3) . . . . ?
C53 C54 C61 C62 77.9(3) . . . . ?
C62 C61 C66 C65 -2.3(4) . . . . ?
C54 C61 C66 C65 166.6(2) . . . . ?
C62 C61 C66 C72 178.7(2) . . . . ?
C54 C61 C66 C72 -12.3(4) . . . . ?
C61 C66 C65 C64 2.9(4) . . . . ?
C72 C66 C65 C64 -178.1(3) . . . . ?
C66 C65 C64 C63 -1.0(4) . . . . ?
C66 C65 C64 C71 178.6(3) . . . . ?
C65 C64 C63 C62 -1.6(4) . . . . ?
C71 C64 C63 C62 178.8(3) . . . . ?
C64 C63 C62 C61 2.1(4) . . . . ?
C64 C63 C62 C70 -176.4(3) . . . . ?
C66 C61 C62 C63 -0.1(4) . . . . ?
C54 C61 C62 C63 -169.1(3) . . . . ?
C66 C61 C62 C70 178.4(3) . . . . ?
C54 C61 C62 C70 9.5(4) . . . . ?
C49 C54 C53 C52 0.3(4) . . . . ?
C61 C54 C53 C52 179.5(3) . . . . ?
C54 C53 C52 C51 -0.3(5) . . . . ?
C53 C52 C51 C50 -0.2(5) . . . . ?
C52 C51 C50 C49 0.6(4) . . . . ?
C52 C51 C50 C55 -177.6(3) . . . . ?
C54 C49 C50 C51 -0.6(4) . . . . ?
Se3 C49 C50 C51 174.9(2) . . . . ?
C54 C49 C50 C55 177.5(2) . . . . ?
Se3 C49 C50 C55 -7.0(3) . . . . ?
C51 C50 C55 C60 86.7(3) . . . . ?
C49 C50 C55 C60 -91.4(3) . . . . ?
C51 C50 C55 C56 -91.8(3) . . . . ?
C49 C50 C55 C56 90.1(3) . . . . ?
C56 C55 C60 C59 0.8(4) . . . . ?
C50 C55 C60 C59 -177.7(2) . . . . ?
C56 C55 C60 C69 -177.9(3) . . . . ?
C50 C55 C60 C69 3.6(4) . . . . ?
C55 C60 C59 C58 0.1(4) . . . . ?
C69 C60 C59 C58 178.8(3) . . . . ?
C60 C59 C58 C57 -0.8(4) . . . . ?
C60 C59 C58 C68 178.8(3) . . . . ?
C59 C58 C57 C56 0.5(4) . . . . ?
C68 C58 C57 C56 -179.1(3) . . . . ?
C58 C57 C56 C55 0.4(4) . . . . ?
C58 C57 C56 C67 -179.5(2) . . . . ?
C60 C55 C56 C57 -1.1(4) . . . . ?
C50 C55 C56 C57 177.4(2) . . . . ?
C60 C55 C56 C67 178.9(2) . . . . ?
C50 C55 C56 C67 -2.7(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
Se1 C1 C6 C5 178.1(2) . . . . ?
C2 C1 C6 C13 -175.5(3) . . . . ?
Se1 C1 C6 C13 1.6(4) . . . . ?
C5 C6 C13 C18 -82.6(3) . . . . ?
C1 C6 C13 C18 94.0(3) . . . . ?
C5 C6 C13 C14 83.7(3) . . . . ?
C1 C6 C13 C14 -99.7(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C6 C13 C14 C15 -166.0(2) . . . . ?
C18 C13 C14 C22 174.6(2) . . . . ?
C6 C13 C14 C22 8.5(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C22 C14 C15 C16 -174.4(2) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C14 C15 C16 C23 177.8(2) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C23 C16 C17 C18 -176.7(3) . . . . ?
C16 C17 C18 C13 -2.4(4) . . . . ?
C16 C17 C18 C24 173.6(3) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C6 C13 C18 C17 167.4(2) . . . . ?
C14 C13 C18 C24 -175.1(2) . . . . ?
C6 C13 C18 C24 -8.6(4) . . . . ?
C1 C6 C5 C4 -1.3(4) . . . . ?
C13 C6 C5 C4 175.5(3) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C4 C3 C2 C1 -1.4(4) . . . . ?
C4 C3 C2 C7 179.3(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
Se1 C1 C2 C3 -176.9(2) . . . . ?
C6 C1 C2 C7 179.5(2) . . . . ?
Se1 C1 C2 C7 2.3(4) . . . . ?
C3 C2 C7 C12 97.3(3) . . . . ?
C1 C2 C7 C12 -82.0(3) . . . . ?
C3 C2 C7 C8 -75.5(3) . . . . ?
C1 C2 C7 C8 105.3(3) . . . . ?
C8 C7 C12 C11 2.7(4) . . . . ?
C2 C7 C12 C11 -169.9(2) . . . . ?
C8 C7 C12 C21 -178.2(2) . . . . ?
C2 C7 C12 C21 9.2(4) . . . . ?
C7 C12 C11 C10 -0.9(4) . . . . ?
C21 C12 C11 C10 -180.0(2) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C12 C11 C10 C20 174.6(3) . . . . ?
C11 C10 C9 C8 1.8(4) . . . . ?
C20 C10 C9 C8 -174.1(3) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C10 C9 C8 C19 178.7(3) . . . . ?
C12 C7 C8 C9 -2.3(4) . . . . ?
C2 C7 C8 C9 170.6(2) . . . . ?
C12 C7 C8 C19 179.0(2) . . . . ?
C2 C7 C8 C19 -8.1(4) . . . . ?
C26 C25 C30 C29 -4.6(4) . . . . ?
Se2 C25 C30 C29 -178.30(19) . . . . ?
C26 C25 C30 C37 172.0(2) . . . . ?
Se2 C25 C30 C37 -1.7(3) . . . . ?
C29 C30 C37 C38 102.0(3) . . . . ?
C25 C30 C37 C38 -74.7(3) . . . . ?
C29 C30 C37 C42 -71.7(3) . . . . ?
C25 C30 C37 C42 111.7(3) . . . . ?
C42 C37 C38 C39 -2.9(4) . . . . ?
C30 C37 C38 C39 -176.5(2) . . . . ?
C42 C37 C38 C46 176.8(2) . . . . ?
C30 C37 C38 C46 3.1(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C46 C38 C39 C40 -179.1(2) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C38 C39 C40 C47 -177.3(3) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C47 C40 C41 C42 177.4(3) . . . . ?
C40 C41 C42 C37 -0.7(4) . . . . ?
C40 C41 C42 C48 178.8(2) . . . . ?
C38 C37 C42 C41 2.9(4) . . . . ?
C30 C37 C42 C41 176.6(2) . . . . ?
C38 C37 C42 C48 -176.6(2) . . . . ?
C30 C37 C42 C48 -2.9(4) . . . . ?
C25 C30 C29 C28 0.4(4) . . . . ?
C37 C30 C29 C28 -176.4(3) . . . . ?
C30 C29 C28 C27 2.8(4) . . . . ?
C29 C28 C27 C26 -1.8(4) . . . . ?
C28 C27 C26 C25 -2.3(4) . . . . ?
C28 C27 C26 C31 174.3(3) . . . . ?
C30 C25 C26 C27 5.5(4) . . . . ?
Se2 C25 C26 C27 179.1(2) . . . . ?
C30 C25 C26 C31 -170.8(2) . . . . ?
Se2 C25 C26 C31 2.7(4) . . . . ?
C27 C26 C31 C32 -98.2(3) . . . . ?
C25 C26 C31 C32 78.2(3) . . . . ?
C27 C26 C31 C36 74.9(3) . . . . ?
C25 C26 C31 C36 -108.7(3) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C26 C31 C36 C35 -173.0(2) . . . . ?
C32 C31 C36 C45 -179.8(2) . . . . ?
C26 C31 C36 C45 7.1(4) . . . . ?
C31 C36 C35 C34 2.4(4) . . . . ?
C45 C36 C35 C34 -177.7(3) . . . . ?
C36 C35 C34 C33 -3.1(4) . . . . ?
C36 C35 C34 C44 175.6(3) . . . . ?
C35 C34 C33 C32 1.4(4) . . . . ?
C44 C34 C33 C32 -177.3(3) . . . . ?
C34 C33 C32 C31 1.0(4) . . . . ?
C34 C33 C32 C43 -179.7(3) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
C26 C31 C32 C33 171.4(2) . . . . ?
C36 C31 C32 C43 179.0(2) . . . . ?
C26 C31 C32 C43 -7.9(4) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.089

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_tripscupet3
_database_code_depnum_ccdc_archive 'CCDC 1491748'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H64 Cu1 P1 S1'
_chemical_formula_sum            'C42 H64 Cu P S'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         695.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.9452(8)
_cell_length_b                   18.3134(12)
_cell_length_c                   17.8762(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.2060(10)
_cell_angle_gamma                90
_cell_volume                     4002.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6521
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46497
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9193
_reflns_number_gt                6916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0382P)²+2.4027P] 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         9193
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29081(2) 0.42976(2) 0.87302(2) 0.01903(8) Uani 1 1 d . . . . .
S1 S 0.41798(4) 0.34807(3) 0.88859(3) 0.01776(12) Uani 1 1 d . . . . .
P1 P 0.25653(5) 0.52742(3) 0.93142(3) 0.01771(12) Uani 1 1 d . . . . .
C13 C 0.19022(16) 0.36632(11) 0.75563(12) 0.0143(4) Uani 1 1 d . . . . .
C18 C 0.18957(16) 0.43289(11) 0.71528(12) 0.0155(4) Uani 1 1 d . . . . .
C34 C 0.27777(17) 0.44945(12) 0.67845(13) 0.0187(4) Uani 1 1 d . . . . .
H34 H 0.3397 0.4149 0.7023 0.022 Uiso 1 1 calc R U . . .
C35 C 0.32293(19) 0.52721(13) 0.69720(14) 0.0269(5) Uani 1 1 d . . . . .
H35A H 0.3792 0.5356 0.6725 0.040 Uiso 1 1 calc R U . . .
H35B H 0.2634 0.5625 0.6764 0.040 Uiso 1 1 calc R U . . .
H35C H 0.3550 0.5332 0.7547 0.040 Uiso 1 1 calc R U . . .
C36 C 0.23632(19) 0.43591(13) 0.58900(13) 0.0253(5) Uani 1 1 d . . . . .
H36A H 0.2946 0.4470 0.5670 0.038 Uiso 1 1 calc R U . . .
H36B H 0.2146 0.3847 0.5786 0.038 Uiso 1 1 calc R U . . .
H36C H 0.1732 0.4674 0.5641 0.038 Uiso 1 1 calc R U . . .
C17 C 0.10420(16) 0.48198(11) 0.70738(12) 0.0175(4) Uani 1 1 d . . . . .
H17 H 0.1036 0.5266 0.6802 0.021 Uiso 1 1 calc R U . . .
C16 C 0.01939(16) 0.46822(11) 0.73780(12) 0.0165(4) Uani 1 1 d . . . . .
C31 C -0.07251(17) 0.52415(11) 0.72312(13) 0.0190(4) Uani 1 1 d . . . . .
H31 H -0.0375 0.5722 0.7429 0.023 Uiso 1 1 calc R U . . .
C33 C -0.13429(18) 0.53313(13) 0.63426(14) 0.0274(5) Uani 1 1 d . . . . .
H33A H -0.1927 0.5693 0.6265 0.041 Uiso 1 1 calc R U . . .
H33B H -0.0835 0.5497 0.6075 0.041 Uiso 1 1 calc R U . . .
H33C H -0.1662 0.4862 0.6120 0.041 Uiso 1 1 calc R U . . .
C32 C -0.15365(19) 0.50852(13) 0.76671(15) 0.0283(5) Uani 1 1 d . . . . .
H32A H -0.2098 0.5467 0.7542 0.043 Uiso 1 1 calc R U . . .
H32B H -0.1883 0.4610 0.7499 0.043 Uiso 1 1 calc R U . . .
H32C H -0.1149 0.5078 0.8239 0.043 Uiso 1 1 calc R U . . .
C15 C 0.02645(16) 0.40517(11) 0.78244(12) 0.0163(4) Uani 1 1 d . . . . .
H15 H -0.0279 0.3962 0.8064 0.020 Uiso 1 1 calc R U . . .
C14 C 0.11132(16) 0.35426(11) 0.79330(12) 0.0142(4) Uani 1 1 d . . . . .
C28 C 0.11577(17) 0.28529(11) 0.84204(12) 0.0172(4) Uani 1 1 d . . . . .
H28 H 0.1892 0.2624 0.8518 0.021 Uiso 1 1 calc R U . . .
C29 C 0.1044(2) 0.30204(13) 0.92275(14) 0.0262(5) Uani 1 1 d . . . . .
H29A H 0.1076 0.2564 0.9521 0.039 Uiso 1 1 calc R U . . .
H29B H 0.1641 0.3343 0.9527 0.039 Uiso 1 1 calc R U . . .
H29C H 0.0341 0.3262 0.9152 0.039 Uiso 1 1 calc R U . . .
C30 C 0.02938(19) 0.22991(12) 0.79659(14) 0.0251(5) Uani 1 1 d . . . . .
H30A H 0.0341 0.1862 0.8292 0.038 Uiso 1 1 calc R U . . .
H30B H -0.0436 0.2516 0.7841 0.038 Uiso 1 1 calc R U . . .
H30C H 0.0423 0.2164 0.7473 0.038 Uiso 1 1 calc R U . . .
C2 C 0.26327(16) 0.30527(11) 0.74769(12) 0.0136(4) Uani 1 1 d . . . . .
C3 C 0.22534(17) 0.25955(12) 0.68199(12) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.1542 0.2671 0.6451 0.022 Uiso 1 1 calc R U . . .
C4 C 0.28925(17) 0.20332(12) 0.66943(13) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.2621 0.1723 0.6246 0.024 Uiso 1 1 calc R U . . .
C5 C 0.39349(17) 0.19285(11) 0.72313(13) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.4377 0.1545 0.7145 0.022 Uiso 1 1 calc R U . . .
C6 C 0.43451(16) 0.23747(11) 0.78935(12) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.36866(16) 0.29390(11) 0.80294(12) 0.0140(4) Uani 1 1 d . . . . .
C7 C 0.54900(16) 0.22607(11) 0.84517(12) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.63837(16) 0.25541(11) 0.82671(12) 0.0140(4) Uani 1 1 d . . . . .
C19 C 0.62125(17) 0.29996(11) 0.75138(12) 0.0162(4) Uani 1 1 d . . . . .
H19 H 0.5546 0.2804 0.7100 0.019 Uiso 1 1 calc R U . . .
C20 C 0.71655(17) 0.29397(12) 0.71889(13) 0.0216(5) Uani 1 1 d . . . . .
H20A H 0.7009 0.3236 0.6708 0.032 Uiso 1 1 calc R U . . .
H20B H 0.7837 0.3116 0.7587 0.032 Uiso 1 1 calc R U . . .
H20C H 0.7261 0.2428 0.7063 0.032 Uiso 1 1 calc R U . . .
C21 C 0.59978(18) 0.38067(12) 0.76434(13) 0.0219(5) Uani 1 1 d . . . . .
H21A H 0.5891 0.4079 0.7152 0.033 Uiso 1 1 calc R U . . .
H21B H 0.5340 0.3848 0.7797 0.033 Uiso 1 1 calc R U . . .
H21C H 0.6625 0.4009 0.8064 0.033 Uiso 1 1 calc R U . . .
C9 C 0.74329(16) 0.24528(11) 0.88057(12) 0.0158(4) Uani 1 1 d . . . . .
H9 H 0.8037 0.2657 0.8689 0.019 Uiso 1 1 calc R U . . .
C10 C 0.76281(16) 0.20638(11) 0.95071(12) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.67314(17) 0.17737(11) 0.96698(12) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.6849 0.1502 1.0144 0.021 Uiso 1 1 calc R U . . .
C12 C 0.56599(16) 0.18702(11) 0.91551(12) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.47061(17) 0.15324(12) 0.93533(13) 0.0199(5) Uani 1 1 d . . . . .
H25 H 0.4026 0.1788 0.9024 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4577(2) 0.07256(13) 0.91217(16) 0.0313(6) Uani 1 1 d . . . . .
H26A H 0.3961 0.0519 0.9254 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4440 0.0678 0.8551 0.047 Uiso 1 1 calc R U . . .
H26C H 0.5249 0.0462 0.9412 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4793(2) 0.16316(16) 1.02196(15) 0.0356(6) Uani 1 1 d . . . . .
H27A H 0.4160 0.1404 1.0312 0.053 Uiso 1 1 calc R U . . .
H27B H 0.5466 0.1400 1.0561 0.053 Uiso 1 1 calc R U . . .
H27C H 0.4809 0.2154 1.0343 0.053 Uiso 1 1 calc R U . . .
C22 C 0.88005(16) 0.19418(12) 1.00447(12) 0.0175(4) Uani 1 1 d . . . . .
H22 H 0.9240 0.2368 0.9971 0.021 Uiso 1 1 calc R U . . .
C24 C 0.89356(18) 0.19022(13) 1.09232(13) 0.0248(5) Uani 1 1 d . . . . .
H24A H 0.9708 0.1823 1.1230 0.037 Uiso 1 1 calc R U . . .
H24B H 0.8687 0.2361 1.1089 0.037 Uiso 1 1 calc R U . . .
H24C H 0.8499 0.1497 1.1016 0.037 Uiso 1 1 calc R U . . .
C23 C 0.92788(19) 0.12598(14) 0.97885(15) 0.0315(6) Uani 1 1 d . . . . .
H23A H 1.0033 0.1188 1.0140 0.047 Uiso 1 1 calc R U . . .
H23B H 0.8838 0.0833 0.9820 0.047 Uiso 1 1 calc R U . . .
H23C H 0.9272 0.1321 0.9242 0.047 Uiso 1 1 calc R U . . .
C37 C 0.34313(19) 0.53219(12) 1.03502(13) 0.0229(5) Uani 1 1 d . . . . .
H37A H 0.4208 0.5335 1.0378 0.027 Uiso 1 1 calc R U . . .
H37B H 0.3273 0.5781 1.0585 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3257(2) 0.46765(13) 1.08360(14) 0.0289(5) Uani 1 1 d . . . . .
H38A H 0.3739 0.4727 1.1386 0.043 Uiso 1 1 calc R U . . .
H38B H 0.2494 0.4667 1.0820 0.043 Uiso 1 1 calc R U . . .
H38C H 0.3428 0.4221 1.0614 0.043 Uiso 1 1 calc R U . . .
C39 C 0.28289(19) 0.61453(12) 0.89093(14) 0.0248(5) Uani 1 1 d . . . . .
H39A H 0.2374 0.6177 0.8344 0.030 Uiso 1 1 calc R U . . .
H39B H 0.2614 0.6550 0.9194 0.030 Uiso 1 1 calc R U . . .
C40 C 0.40353(19) 0.62332(13) 0.89824(14) 0.0268(5) Uani 1 1 d . . . . .
H40A H 0.4141 0.6705 0.8760 0.040 Uiso 1 1 calc R U . . .
H40B H 0.4488 0.6212 0.9542 0.040 Uiso 1 1 calc R U . . .
H40C H 0.4248 0.5839 0.8692 0.040 Uiso 1 1 calc R U . . .
C41 C 0.11679(19) 0.53701(13) 0.93432(15) 0.0262(5) Uani 1 1 d . . . . .
H41A H 0.0678 0.5472 0.8798 0.031 Uiso 1 1 calc R U . . .
H41B H 0.0944 0.4894 0.9502 0.031 Uiso 1 1 calc R U . . .
C42 C 0.0969(2) 0.59543(15) 0.98875(17) 0.0378(6) Uani 1 1 d . . . . .
H42A H 0.0196 0.5950 0.9849 0.057 Uiso 1 1 calc R U . . .
H42B H 0.1425 0.5854 1.0435 0.057 Uiso 1 1 calc R U . . .
H42C H 0.1158 0.6435 0.9728 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.1736(6) . ?
Cu1 P1 2.1885(6) . ?
Cu1 C13 2.377(2) . ?
S1 C1 1.759(2) . ?
P1 C37 1.824(2) . ?
P1 C39 1.830(2) . ?
P1 C41 1.835(2) . ?
C13 C14 1.414(3) . ?
C13 C18 1.415(3) . ?
C13 C2 1.501(3) . ?
C18 C17 1.395(3) . ?
C18 C34 1.524(3) . ?
C34 C36 1.530(3) . ?
C34 C35 1.534(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C17 C16 1.399(3) . ?
C17 H17 0.9500 . ?
C16 C15 1.389(3) . ?
C16 C31 1.526(3) . ?
C31 C32 1.527(3) . ?
C31 C33 1.534(3) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 C14 1.405(3) . ?
C15 H15 0.9500 . ?
C14 C28 1.525(3) . ?
C28 C29 1.529(3) . ?
C28 C30 1.530(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C2 C3 1.394(3) . ?
C2 C1 1.412(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C1 1.411(3) . ?
C6 C7 1.504(3) . ?
C7 C12 1.400(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.395(3) . ?
C8 C19 1.527(3) . ?
C19 C20 1.531(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C22 1.522(3) . ?
C11 C12 1.401(3) . ?
C11 H11 0.9500 . ?
C12 C25 1.523(3) . ?
C25 C27 1.526(3) . ?
C25 C26 1.529(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 C24 1.524(3) . ?
C22 C23 1.529(3) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 C38 1.526(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.532(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
S1 Cu1 P1 139.93(2) . . ?
S1 Cu1 C13 87.04(5) . . ?
P1 Cu1 C13 133.02(5) . . ?
C1 S1 Cu1 103.53(7) . . ?
C37 P1 C39 103.15(11) . . ?
C37 P1 C41 104.42(11) . . ?
C39 P1 C41 103.98(11) . . ?
C37 P1 Cu1 111.72(8) . . ?
C39 P1 Cu1 115.49(8) . . ?
C41 P1 Cu1 116.63(8) . . ?
C14 C13 C18 119.56(18) . . ?
C14 C13 C2 120.34(18) . . ?
C18 C13 C2 119.46(17) . . ?
C14 C13 Cu1 85.85(12) . . ?
C18 C13 Cu1 86.47(12) . . ?
C2 C13 Cu1 105.57(12) . . ?
C17 C18 C13 118.58(18) . . ?
C17 C18 C34 120.59(18) . . ?
C13 C18 C34 120.79(18) . . ?
C18 C34 C36 111.35(17) . . ?
C18 C34 C35 112.09(18) . . ?
C36 C34 C35 110.87(18) . . ?
C18 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C17 C16 122.77(19) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C15 C16 C17 117.47(18) . . ?
C15 C16 C31 123.84(18) . . ?
C17 C16 C31 118.64(18) . . ?
C16 C31 C32 114.51(18) . . ?
C16 C31 C33 111.19(18) . . ?
C32 C31 C33 109.68(19) . . ?
C16 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
C33 C31 H31 107.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C15 C14 122.11(19) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C14 C13 119.03(18) . . ?
C15 C14 C28 120.63(18) . . ?
C13 C14 C28 120.29(18) . . ?
C14 C28 C29 112.07(17) . . ?
C14 C28 C30 111.23(17) . . ?
C29 C28 C30 110.70(18) . . ?
C14 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C2 C1 119.50(18) . . ?
C3 C2 C13 117.97(18) . . ?
C1 C2 C13 122.51(18) . . ?
C4 C3 C2 121.32(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.16(19) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.28(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.57(18) . . ?
C5 C6 C7 119.98(18) . . ?
C1 C6 C7 120.45(18) . . ?
C6 C1 C2 119.15(18) . . ?
C6 C1 S1 119.76(15) . . ?
C2 C1 S1 121.09(15) . . ?
C12 C7 C8 120.44(18) . . ?
C12 C7 C6 119.75(18) . . ?
C8 C7 C6 119.81(18) . . ?
C9 C8 C7 118.38(18) . . ?
C9 C8 C19 120.37(18) . . ?
C7 C8 C19 121.20(18) . . ?
C8 C19 C20 113.27(17) . . ?
C8 C19 C21 111.23(17) . . ?
C20 C19 C21 109.56(17) . . ?
C8 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 C8 122.49(19) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.85(19) . . ?
C9 C10 C22 119.47(18) . . ?
C11 C10 C22 122.62(19) . . ?
C10 C11 C12 121.91(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 118.91(19) . . ?
C7 C12 C25 121.10(18) . . ?
C11 C12 C25 119.95(19) . . ?
C12 C25 C27 113.13(18) . . ?
C12 C25 C26 110.73(18) . . ?
C27 C25 C26 110.8(2) . . ?
C12 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C22 C24 114.22(17) . . ?
C10 C22 C23 110.40(18) . . ?
C24 C22 C23 110.44(19) . . ?
C10 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C37 P1 112.58(16) . . ?
C38 C37 H37A 109.1 . . ?
P1 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
P1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 112.05(16) . . ?
C40 C39 H39A 109.2 . . ?
P1 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
P1 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P1 117.42(17) . . ?
C42 C41 H41A 107.9 . . ?
P1 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
P1 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C13 C18 C17 -6.1(3) . . . . ?
C2 C13 C18 C17 164.78(18) . . . . ?
Cu1 C13 C18 C17 -89.31(18) . . . . ?
C14 C13 C18 C34 176.21(18) . . . . ?
C2 C13 C18 C34 -12.9(3) . . . . ?
Cu1 C13 C18 C34 93.01(18) . . . . ?
C17 C18 C34 C36 -77.0(2) . . . . ?
C13 C18 C34 C36 100.6(2) . . . . ?
C17 C18 C34 C35 47.9(3) . . . . ?
C13 C18 C34 C35 -134.5(2) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C34 C18 C17 C16 177.83(19) . . . . ?
C18 C17 C16 C15 4.8(3) . . . . ?
C18 C17 C16 C31 -177.61(19) . . . . ?
C15 C16 C31 C32 4.3(3) . . . . ?
C17 C16 C31 C32 -173.2(2) . . . . ?
C15 C16 C31 C33 -120.7(2) . . . . ?
C17 C16 C31 C33 61.8(3) . . . . ?
C17 C16 C15 C14 -3.8(3) . . . . ?
C31 C16 C15 C14 178.73(19) . . . . ?
C16 C15 C14 C13 -2.0(3) . . . . ?
C16 C15 C14 C28 -179.40(19) . . . . ?
C18 C13 C14 C15 7.0(3) . . . . ?
C2 C13 C14 C15 -163.78(18) . . . . ?
Cu1 C13 C14 C15 90.60(18) . . . . ?
C18 C13 C14 C28 -175.58(18) . . . . ?
C2 C13 C14 C28 13.6(3) . . . . ?
Cu1 C13 C14 C28 -92.01(17) . . . . ?
C15 C14 C28 C29 -50.4(3) . . . . ?
C13 C14 C28 C29 132.2(2) . . . . ?
C15 C14 C28 C30 74.1(2) . . . . ?
C13 C14 C28 C30 -103.2(2) . . . . ?
C14 C13 C2 C3 87.1(2) . . . . ?
C18 C13 C2 C3 -83.7(2) . . . . ?
Cu1 C13 C2 C3 -178.56(15) . . . . ?
C14 C13 C2 C1 -94.4(2) . . . . ?
C18 C13 C2 C1 94.8(2) . . . . ?
Cu1 C13 C2 C1 0.0(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C13 C2 C3 C4 178.18(19) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 -178.2(2) . . . . ?
C5 C6 C1 C2 -1.8(3) . . . . ?
C7 C6 C1 C2 177.29(18) . . . . ?
C5 C6 C1 S1 177.44(16) . . . . ?
C7 C6 C1 S1 -3.5(3) . . . . ?
C3 C2 C1 C6 1.6(3) . . . . ?
C13 C2 C1 C6 -176.95(18) . . . . ?
C3 C2 C1 S1 -177.63(16) . . . . ?
C13 C2 C1 S1 3.8(3) . . . . ?
Cu1 S1 C1 C6 175.29(15) . . . . ?
Cu1 S1 C1 C2 -5.51(18) . . . . ?
C5 C6 C7 C12 -99.1(2) . . . . ?
C1 C6 C7 C12 81.8(3) . . . . ?
C5 C6 C7 C8 81.5(3) . . . . ?
C1 C6 C7 C8 -97.5(2) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 178.57(18) . . . . ?
C12 C7 C8 C19 -178.29(18) . . . . ?
C6 C7 C8 C19 1.0(3) . . . . ?
C9 C8 C19 C20 32.2(3) . . . . ?
C7 C8 C19 C20 -150.33(19) . . . . ?
C9 C8 C19 C21 -91.7(2) . . . . ?
C7 C8 C19 C21 85.7(2) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C19 C8 C9 C10 178.72(19) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C8 C9 C10 C22 176.77(19) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C22 C10 C11 C12 -177.77(19) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C6 C7 C12 C11 -179.59(18) . . . . ?
C8 C7 C12 C25 -178.37(18) . . . . ?
C6 C7 C12 C25 2.3(3) . . . . ?
C10 C11 C12 C7 1.0(3) . . . . ?
C10 C11 C12 C25 179.09(19) . . . . ?
C7 C12 C25 C27 -138.0(2) . . . . ?
C11 C12 C25 C27 43.9(3) . . . . ?
C7 C12 C25 C26 96.9(2) . . . . ?
C11 C12 C25 C26 -81.2(2) . . . . ?
C9 C10 C22 C24 148.5(2) . . . . ?
C11 C10 C22 C24 -34.4(3) . . . . ?
C9 C10 C22 C23 -86.4(2) . . . . ?
C11 C10 C22 C23 90.8(2) . . . . ?
C39 P1 C37 C38 174.08(17) . . . . ?
C41 P1 C37 C38 65.65(19) . . . . ?
Cu1 P1 C37 C38 -61.26(18) . . . . ?
C37 P1 C39 C40 60.41(18) . . . . ?
C41 P1 C39 C40 169.17(16) . . . . ?
Cu1 P1 C39 C40 -61.76(18) . . . . ?
C37 P1 C41 C42 43.9(2) . . . . ?
C39 P1 C41 C42 -64.0(2) . . . . ?
Cu1 P1 C41 C42 167.66(17) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.067

_diffrn_standards_decay_%        0.0
####################################################################### 
# 
# 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_TripSeCuPEt3
_database_code_depnum_ccdc_archive 'CCDC 1491749'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H64 Cu1 P1 Se1'
_chemical_formula_sum            'C42 H64 Cu P Se'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         742.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.9948(10)
_cell_length_b                   17.9243(13)
_cell_length_c                   18.0827(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.0860(10)
_cell_angle_gamma                90
_cell_volume                     3980.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43018
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8207
_reflns_number_gt                6935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0338P)²+2.7236P] 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         8207
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Se1 Se 0.90322(2) 0.35438(2) 0.89702(2) 0.01772(6) Uani 1 1 d . . . . .
Cu1 Cu 0.76392(2) 0.44030(2) 0.86531(2) 0.01911(7) Uani 1 1 d . . . . .
P1 P 0.75357(4) 0.54792(3) 0.92128(3) 0.02236(12) Uani 1 1 d . . . . .
C1 C 0.85269(14) 0.29598(10) 0.80394(10) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.74916(15) 0.30887(11) 0.74906(11) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.71113(15) 0.26241(11) 0.68393(11) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.6407 0.2706 0.6473 0.023 Uiso 1 1 calc R U . . .
C4 C 0.77432(16) 0.20451(11) 0.67172(12) 0.0219(4) Uani 1 1 d . . . . .
H4 H 0.7470 0.1728 0.6275 0.026 Uiso 1 1 calc R U . . .
C5 C 0.87813(15) 0.19324(11) 0.72483(11) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.9220 0.1540 0.7162 0.022 Uiso 1 1 calc R U . . .
C6 C 0.91867(14) 0.23863(10) 0.79042(11) 0.0154(4) Uani 1 1 d . . . . .
C7 C 1.03291(15) 0.22770(10) 0.84552(11) 0.0155(4) Uani 1 1 d . . . . .
C12 C 1.05111(15) 0.18671(11) 0.91482(11) 0.0173(4) Uani 1 1 d . . . . .
C25 C 0.95789(15) 0.14820(12) 0.93292(12) 0.0218(4) Uani 1 1 d . . . . .
H25 H 0.8884 0.1710 0.8987 0.026 Uiso 1 1 calc R U . . .
C27 C 0.96252(19) 0.15855(15) 1.01804(13) 0.0341(6) Uani 1 1 d . . . . .
H27A H 0.9008 0.1327 1.0264 0.051 Uiso 1 1 calc R U . . .
H27B H 1.0308 0.1377 1.0531 0.051 Uiso 1 1 calc R U . . .
H27C H 0.9589 0.2118 1.0291 0.051 Uiso 1 1 calc R U . . .
C26 C 0.95569(17) 0.06539(12) 0.91168(14) 0.0305(5) Uani 1 1 d . . . . .
H26A H 0.8955 0.0407 0.9234 0.046 Uiso 1 1 calc R U . . .
H26B H 0.9455 0.0603 0.8558 0.046 Uiso 1 1 calc R U . . .
H26C H 1.0247 0.0421 0.9423 0.046 Uiso 1 1 calc R U . . .
C11 C 1.15775(15) 0.17904(11) 0.96633(11) 0.0174(4) Uani 1 1 d . . . . .
H11 H 1.1701 0.1508 1.0129 0.021 Uiso 1 1 calc R U . . .
C10 C 1.24591(15) 0.21157(10) 0.95131(11) 0.0159(4) Uani 1 1 d . . . . .
C22 C 1.36293(15) 0.20214(11) 1.00573(11) 0.0168(4) Uani 1 1 d . . . . .
H22 H 1.4010 0.2508 1.0068 0.020 Uiso 1 1 calc R U . . .
C24 C 1.37285(16) 0.18292(12) 1.08976(11) 0.0242(4) Uani 1 1 d . . . . .
H24A H 1.4499 0.1778 1.1210 0.036 Uiso 1 1 calc R U . . .
H24B H 1.3400 0.2228 1.1117 0.036 Uiso 1 1 calc R U . . .
H24C H 1.3350 0.1358 1.0907 0.036 Uiso 1 1 calc R U . . .
C23 C 1.42240(16) 0.14343(12) 0.97318(12) 0.0249(4) Uani 1 1 d . . . . .
H23A H 1.4157 0.1561 0.9191 0.037 Uiso 1 1 calc R U . . .
H23B H 1.4995 0.1424 1.0052 0.037 Uiso 1 1 calc R U . . .
H23C H 1.3900 0.0943 0.9745 0.037 Uiso 1 1 calc R U . . .
C9 C 1.22562(15) 0.25176(11) 0.88212(11) 0.0170(4) Uani 1 1 d . . . . .
H9 H 1.2852 0.2743 0.8711 0.020 Uiso 1 1 calc R U . . .
C8 C 1.12129(15) 0.26016(10) 0.82837(11) 0.0159(4) Uani 1 1 d . . . . .
C19 C 1.10329(15) 0.30541(11) 0.75342(11) 0.0193(4) Uani 1 1 d . . . . .
H19 H 1.0367 0.2851 0.7131 0.023 Uiso 1 1 calc R U . . .
C20 C 1.19732(17) 0.29857(12) 0.72069(12) 0.0256(5) Uani 1 1 d . . . . .
H20A H 1.2108 0.2458 0.7132 0.038 Uiso 1 1 calc R U . . .
H20B H 1.1785 0.3246 0.6704 0.038 Uiso 1 1 calc R U . . .
H20C H 1.2630 0.3209 0.7575 0.038 Uiso 1 1 calc R U . . .
C21 C 1.08187(18) 0.38776(12) 0.76524(13) 0.0274(5) Uani 1 1 d . . . . .
H21A H 1.0215 0.3919 0.7862 0.041 Uiso 1 1 calc R U . . .
H21B H 1.1474 0.4102 0.8021 0.041 Uiso 1 1 calc R U . . .
H21C H 1.0630 0.4139 0.7150 0.041 Uiso 1 1 calc R U . . .
C13 C 0.67668(14) 0.37258(11) 0.75601(10) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.59495(15) 0.36161(11) 0.79099(11) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.50958(15) 0.41300(11) 0.77676(11) 0.0170(4) Uani 1 1 d . . . . .
H15 H 0.4540 0.4043 0.7992 0.020 Uiso 1 1 calc R U . . .
C16 C 0.50312(15) 0.47646(10) 0.73094(11) 0.0158(4) Uani 1 1 d . . . . .
C31 C 0.40898(15) 0.53201(11) 0.71269(12) 0.0191(4) Uani 1 1 d . . . . .
H31 H 0.4397 0.5801 0.7387 0.023 Uiso 1 1 calc R U . . .
C32 C 0.36062(16) 0.54788(12) 0.62437(12) 0.0239(4) Uani 1 1 d . . . . .
H32A H 0.4191 0.5623 0.6041 0.036 Uiso 1 1 calc R U . . .
H32B H 0.3245 0.5029 0.5973 0.036 Uiso 1 1 calc R U . . .
H32C H 0.3075 0.5885 0.6155 0.036 Uiso 1 1 calc R U . . .
C33 C 0.31772(17) 0.50956(13) 0.74392(13) 0.0268(5) Uani 1 1 d . . . . .
H33A H 0.2607 0.5478 0.7299 0.040 Uiso 1 1 calc R U . . .
H33B H 0.2869 0.4617 0.7209 0.040 Uiso 1 1 calc R U . . .
H33C H 0.3469 0.5047 0.8010 0.040 Uiso 1 1 calc R U . . .
C17 C 0.58988(15) 0.48983(11) 0.70303(11) 0.0180(4) Uani 1 1 d . . . . .
H17 H 0.5900 0.5346 0.6750 0.022 Uiso 1 1 calc R U . . .
C18 C 0.67638(15) 0.43999(11) 0.71477(11) 0.0171(4) Uani 1 1 d . . . . .
C34 C 0.76569(15) 0.45577(11) 0.67879(11) 0.0193(4) Uani 1 1 d . . . . .
H34 H 0.8279 0.4214 0.7040 0.023 Uiso 1 1 calc R U . . .
C35 C 0.80842(16) 0.53583(12) 0.69385(12) 0.0245(5) Uani 1 1 d . . . . .
H35A H 0.8652 0.5434 0.6699 0.037 Uiso 1 1 calc R U . . .
H35B H 0.7485 0.5708 0.6710 0.037 Uiso 1 1 calc R U . . .
H35C H 0.8389 0.5445 0.7504 0.037 Uiso 1 1 calc R U . . .
C36 C 0.72509(17) 0.43887(12) 0.59076(12) 0.0250(5) Uani 1 1 d . . . . .
H36A H 0.6981 0.3875 0.5822 0.037 Uiso 1 1 calc R U . . .
H36B H 0.6661 0.4734 0.5641 0.037 Uiso 1 1 calc R U . . .
H36C H 0.7852 0.4450 0.5697 0.037 Uiso 1 1 calc R U . . .
C28 C 0.59549(15) 0.29175(11) 0.83920(11) 0.0190(4) Uani 1 1 d . . . . .
H28 H 0.6687 0.2679 0.8511 0.023 Uiso 1 1 calc R U . . .
C29 C 0.57902(18) 0.30955(12) 0.91750(12) 0.0264(5) Uani 1 1 d . . . . .
H29A H 0.5800 0.2631 0.9463 0.040 Uiso 1 1 calc R U . . .
H29B H 0.6378 0.3423 0.9484 0.040 Uiso 1 1 calc R U . . .
H29C H 0.5088 0.3346 0.9078 0.040 Uiso 1 1 calc R U . . .
C30 C 0.51055(16) 0.23551(11) 0.79217(12) 0.0234(4) Uani 1 1 d . . . . .
H30A H 0.5123 0.1911 0.8242 0.035 Uiso 1 1 calc R U . . .
H30B H 0.4380 0.2582 0.7773 0.035 Uiso 1 1 calc R U . . .
H30C H 0.5270 0.2212 0.7449 0.035 Uiso 1 1 calc R U . . .
C37 C 0.80212(17) 0.54429(12) 1.02804(12) 0.0245(4) Uani 1 1 d . . . . .
H37A H 0.8825 0.5481 1.0468 0.029 Uiso 1 1 calc R U . . .
H37B H 0.7733 0.5881 1.0483 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7694(2) 0.47335(13) 1.06214(13) 0.0324(5) Uani 1 1 d . . . . .
H38A H 0.7982 0.4754 1.1194 0.049 Uiso 1 1 calc R U . . .
H38B H 0.6898 0.4696 1.0451 0.049 Uiso 1 1 calc R U . . .
H38C H 0.7992 0.4296 1.0437 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8455(2) 0.61819(12) 0.90187(14) 0.0321(5) Uani 1 1 d . . . . .
H39A H 0.8118 0.6378 0.8481 0.038 Uiso 1 1 calc R U . . .
H39B H 0.8531 0.6604 0.9386 0.038 Uiso 1 1 calc R U . . .
C40 C 0.9584(2) 0.58826(14) 0.91000(14) 0.0346(5) Uani 1 1 d . . . . .
H40A H 1.0026 0.6283 0.8990 0.052 Uiso 1 1 calc R U . . .
H40B H 0.9932 0.5699 0.9634 0.052 Uiso 1 1 calc R U . . .
H40C H 0.9519 0.5473 0.8729 0.052 Uiso 1 1 calc R U . . .
C41 C 0.62763(19) 0.60244(14) 0.89721(15) 0.0390(6) Uani 1 1 d . . . . .
H41A H 0.6456 0.6531 0.9194 0.047 Uiso 1 1 calc R U . . .
H41B H 0.5971 0.6075 0.8396 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5409(2) 0.56943(17) 0.92691(17) 0.0495(7) Uani 1 1 d . . . . .
H42A H 0.4765 0.6018 0.9117 0.074 Uiso 1 1 calc R U . . .
H42B H 0.5207 0.5197 0.9042 0.074 Uiso 1 1 calc R U . . .
H42C H 0.5693 0.5654 0.9841 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.9071(18) . ?
Se1 Cu1 2.3018(3) . ?
Cu1 P1 2.2029(6) . ?
Cu1 C13 2.2802(18) . ?
P1 C37 1.826(2) . ?
P1 C41 1.832(2) . ?
P1 C39 1.847(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.394(3) . ?
C2 C13 1.511(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(2) . ?
C7 C12 1.404(3) . ?
C7 C8 1.409(3) . ?
C12 C11 1.401(3) . ?
C12 C25 1.520(3) . ?
C25 C26 1.531(3) . ?
C25 C27 1.532(3) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 C10 1.389(3) . ?
C11 H11 0.9500 . ?
C10 C9 1.392(3) . ?
C10 C22 1.527(3) . ?
C22 C24 1.522(3) . ?
C22 C23 1.532(3) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C9 C8 1.394(3) . ?
C9 H9 0.9500 . ?
C8 C19 1.530(3) . ?
C19 C20 1.527(3) . ?
C19 C21 1.530(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 C14 1.416(3) . ?
C13 C18 1.419(3) . ?
C14 C15 1.399(3) . ?
C14 C28 1.524(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 C31 1.527(3) . ?
C31 C33 1.525(3) . ?
C31 C32 1.539(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C34 1.531(3) . ?
C34 C35 1.531(3) . ?
C34 C36 1.535(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28 C30 1.531(3) . ?
C28 C29 1.533(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 C38 1.533(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.519(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C1 Se1 Cu1 97.56(6) . . ?
P1 Cu1 C13 140.96(5) . . ?
P1 Cu1 Se1 129.241(18) . . ?
C13 Cu1 Se1 89.28(5) . . ?
C37 P1 C41 104.07(11) . . ?
C37 P1 C39 101.77(10) . . ?
C41 P1 C39 100.03(12) . . ?
C37 P1 Cu1 113.75(7) . . ?
C41 P1 Cu1 122.81(8) . . ?
C39 P1 Cu1 111.68(8) . . ?
C2 C1 C6 119.55(17) . . ?
C2 C1 Se1 120.45(14) . . ?
C6 C1 Se1 119.99(13) . . ?
C3 C2 C1 119.43(17) . . ?
C3 C2 C13 117.59(16) . . ?
C1 C2 C13 122.96(17) . . ?
C4 C3 C2 121.15(18) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.36(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.98(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.45(17) . . ?
C5 C6 C7 120.29(17) . . ?
C1 C6 C7 120.25(16) . . ?
C12 C7 C8 120.05(17) . . ?
C12 C7 C6 120.03(16) . . ?
C8 C7 C6 119.91(16) . . ?
C11 C12 C7 119.07(17) . . ?
C11 C12 C25 119.81(17) . . ?
C7 C12 C25 121.08(17) . . ?
C12 C25 C26 109.70(17) . . ?
C12 C25 C27 112.90(17) . . ?
C26 C25 C27 111.15(18) . . ?
C12 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 C12 121.91(18) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C10 C9 117.84(17) . . ?
C11 C10 C22 122.60(17) . . ?
C9 C10 C22 119.51(16) . . ?
C24 C22 C10 114.20(16) . . ?
C24 C22 C23 109.84(17) . . ?
C10 C22 C23 110.47(16) . . ?
C24 C22 H22 107.3 . . ?
C10 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C9 C8 122.52(17) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C8 C7 118.60(17) . . ?
C9 C8 C19 120.45(16) . . ?
C7 C8 C19 120.94(16) . . ?
C20 C19 C21 109.69(17) . . ?
C20 C19 C8 113.01(16) . . ?
C21 C19 C8 111.70(16) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C8 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C18 118.63(17) . . ?
C14 C13 C2 120.73(17) . . ?
C18 C13 C2 119.62(16) . . ?
C14 C13 Cu1 85.39(11) . . ?
C18 C13 Cu1 85.26(11) . . ?
C2 C13 Cu1 109.12(12) . . ?
C15 C14 C13 119.45(17) . . ?
C15 C14 C28 120.06(17) . . ?
C13 C14 C28 120.36(16) . . ?
C16 C15 C14 122.45(17) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.10(17) . . ?
C15 C16 C31 123.29(16) . . ?
C17 C16 C31 119.58(17) . . ?
C33 C31 C16 114.39(16) . . ?
C33 C31 C32 109.26(16) . . ?
C16 C31 C32 111.77(16) . . ?
C33 C31 H31 107.0 . . ?
C16 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C17 C16 122.63(18) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 119.23(17) . . ?
C17 C18 C34 120.09(17) . . ?
C13 C18 C34 120.56(17) . . ?
C35 C34 C18 112.26(17) . . ?
C35 C34 C36 110.57(16) . . ?
C18 C34 C36 110.67(16) . . ?
C35 C34 H34 107.7 . . ?
C18 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C28 C30 110.83(16) . . ?
C14 C28 C29 112.40(16) . . ?
C30 C28 C29 110.91(16) . . ?
C14 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C38 C37 P1 114.17(15) . . ?
C38 C37 H37A 108.7 . . ?
P1 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
P1 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 113.81(16) . . ?
C40 C39 H39A 108.8 . . ?
P1 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
P1 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P1 114.65(19) . . ?
C42 C41 H41A 108.6 . . ?
P1 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
P1 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.1(3) . . . . ?
Se1 C1 C2 C3 -175.92(14) . . . . ?
C6 C1 C2 C13 -175.43(17) . . . . ?
Se1 C1 C2 C13 5.6(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C13 C2 C3 C4 177.54(18) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 -177.44(18) . . . . ?
C2 C1 C6 C5 -3.2(3) . . . . ?
Se1 C1 C6 C5 175.85(14) . . . . ?
C2 C1 C6 C7 175.48(17) . . . . ?
Se1 C1 C6 C7 -5.5(2) . . . . ?
C5 C6 C7 C12 -98.3(2) . . . . ?
C1 C6 C7 C12 83.0(2) . . . . ?
C5 C6 C7 C8 83.2(2) . . . . ?
C1 C6 C7 C8 -95.5(2) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C6 C7 C12 C11 -178.19(17) . . . . ?
C8 C7 C12 C25 -177.19(17) . . . . ?
C6 C7 C12 C25 4.3(3) . . . . ?
C11 C12 C25 C26 -78.5(2) . . . . ?
C7 C12 C25 C26 99.0(2) . . . . ?
C11 C12 C25 C27 46.0(3) . . . . ?
C7 C12 C25 C27 -136.5(2) . . . . ?
C7 C12 C11 C10 0.8(3) . . . . ?
C25 C12 C11 C10 178.33(18) . . . . ?
C12 C11 C10 C9 -0.9(3) . . . . ?
C12 C11 C10 C22 -178.39(18) . . . . ?
C11 C10 C22 C24 -23.4(3) . . . . ?
C9 C10 C22 C24 159.15(18) . . . . ?
C11 C10 C22 C23 101.0(2) . . . . ?
C9 C10 C22 C23 -76.5(2) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?
C22 C10 C9 C8 177.51(17) . . . . ?
C10 C9 C8 C7 1.1(3) . . . . ?
C10 C9 C8 C19 179.55(18) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C6 C7 C8 C9 177.29(17) . . . . ?
C12 C7 C8 C19 -179.67(17) . . . . ?
C6 C7 C8 C19 -1.2(3) . . . . ?
C9 C8 C19 C20 34.3(3) . . . . ?
C7 C8 C19 C20 -147.27(18) . . . . ?
C9 C8 C19 C21 -90.0(2) . . . . ?
C7 C8 C19 C21 88.5(2) . . . . ?
C3 C2 C13 C14 86.0(2) . . . . ?
C1 C2 C13 C14 -95.4(2) . . . . ?
C3 C2 C13 C18 -82.3(2) . . . . ?
C1 C2 C13 C18 96.3(2) . . . . ?
C3 C2 C13 Cu1 -177.81(14) . . . . ?
C1 C2 C13 Cu1 0.7(2) . . . . ?
C18 C13 C14 C15 7.2(3) . . . . ?
C2 C13 C14 C15 -161.25(17) . . . . ?
Cu1 C13 C14 C15 89.22(16) . . . . ?
C18 C13 C14 C28 -177.00(17) . . . . ?
C2 C13 C14 C28 14.6(3) . . . . ?
Cu1 C13 C14 C28 -94.96(16) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C28 C14 C15 C16 -177.80(17) . . . . ?
C14 C15 C16 C17 -3.9(3) . . . . ?
C14 C15 C16 C31 178.14(18) . . . . ?
C15 C16 C31 C33 -4.2(3) . . . . ?
C17 C16 C31 C33 177.88(18) . . . . ?
C15 C16 C31 C32 -129.03(19) . . . . ?
C17 C16 C31 C32 53.1(2) . . . . ?
C15 C16 C17 C18 4.6(3) . . . . ?
C31 C16 C17 C18 -177.34(18) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C16 C17 C18 C34 176.56(17) . . . . ?
C14 C13 C18 C17 -6.5(3) . . . . ?
C2 C13 C18 C17 162.06(17) . . . . ?
Cu1 C13 C18 C17 -88.61(17) . . . . ?
C14 C13 C18 C34 177.52(17) . . . . ?
C2 C13 C18 C34 -13.9(3) . . . . ?
Cu1 C13 C18 C34 95.40(16) . . . . ?
C17 C18 C34 C35 48.0(2) . . . . ?
C13 C18 C34 C35 -136.03(18) . . . . ?
C17 C18 C34 C36 -76.1(2) . . . . ?
C13 C18 C34 C36 99.9(2) . . . . ?
C15 C14 C28 C30 73.4(2) . . . . ?
C13 C14 C28 C30 -102.4(2) . . . . ?
C15 C14 C28 C29 -51.4(2) . . . . ?
C13 C14 C28 C29 132.84(18) . . . . ?
C41 P1 C37 C38 96.14(18) . . . . ?
C39 P1 C37 C38 -160.23(17) . . . . ?
Cu1 P1 C37 C38 -39.97(18) . . . . ?
C37 P1 C39 C40 78.02(18) . . . . ?
C41 P1 C39 C40 -175.18(17) . . . . ?
Cu1 P1 C39 C40 -43.68(18) . . . . ?
C37 P1 C41 C42 -59.3(2) . . . . ?
C39 P1 C41 C42 -164.29(19) . . . . ?
Cu1 P1 C41 C42 71.6(2) . . . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.057


_diffrn_standards_decay_%        0.0
