# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1510264'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H37 Cu O P2 S3'
_chemical_formula_weight         803.39

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'
O O 0.0106 0.0060 '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'

_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                   9.0481(4)
_cell_length_b                   18.9483(10)
_cell_length_c                   23.0819(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.327(4)
_cell_angle_gamma                90
_cell_volume                     3905.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21651
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            21651
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.689
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8680
_reflns_number_gt                6137
_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0344P)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         8680
_refine_ls_number_parameters     461
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_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 0.93315(3) 0.79131(2) 0.18526(2) 0.02074(10) Uani 1 1 d . . . . .
P1 P 1.01903(8) 0.69096(4) 0.14984(3) 0.02016(17) Uani 1 1 d . . . . .
P2 P 0.93102(7) 0.88218(4) 0.12175(3) 0.01853(17) Uani 1 1 d . . . . .
O11 O 1.05431(19) 0.82418(10) 0.26402(9) 0.0255(5) Uani 1 1 d . . . . .
C12 C 1.0063(3) 0.83562(15) 0.31127(13) 0.0206(6) Uani 1 1 d . . . . .
C13 C 0.8615(3) 0.82209(15) 0.32410(13) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.848415 0.832333 0.362341 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7350(3) 0.79557(14) 0.28780(13) 0.0228(6) Uani 1 1 d . . . . .
S15 S 0.71178(8) 0.76955(4) 0.21715(4) 0.02787(19) Uani 1 1 d . . . . .
S16 S 0.58017(9) 0.79250(5) 0.32527(4) 0.0429(2) Uani 1 1 d . . . . .
C17 C 0.4293(3) 0.75833(18) 0.27301(15) 0.0364(8) Uani 1 1 d . . . . .
H17A H 0.415358 0.787528 0.238558 0.055 Uiso 1 1 calc R U . . .
H17B H 0.339125 0.758084 0.289920 0.055 Uiso 1 1 calc R U . . .
H17C H 0.452538 0.711065 0.262507 0.055 Uiso 1 1 calc R U . . .
C21 C 1.1150(3) 0.86916(15) 0.35897(13) 0.0249(6) Uani 1 1 d . . . . .
C31 C 1.1178(3) 0.69838(14) 0.08748(13) 0.0216(6) Uani 1 1 d . . . . .
C32 C 1.2441(3) 0.74198(15) 0.09430(14) 0.0261(7) Uani 1 1 d . . . . .
H32 H 1.277218 0.762981 0.130487 0.031 Uiso 1 1 calc R U . . .
C33 C 1.3205(3) 0.75433(16) 0.04800(15) 0.0333(8) Uani 1 1 d . . . . .
H33 H 1.403998 0.783647 0.053055 0.040 Uiso 1 1 calc R U . . .
C34 C 1.2723(4) 0.72302(18) -0.00562(16) 0.0392(9) Uani 1 1 d . . . . .
H34 H 1.322790 0.731568 -0.036956 0.047 Uiso 1 1 calc R U . . .
C35 C 1.1493(4) 0.67902(19) -0.01283(15) 0.0408(9) Uani 1 1 d . . . . .
H35 H 1.117524 0.657532 -0.048924 0.049 Uiso 1 1 calc R U . . .
C36 C 1.0733(3) 0.66682(17) 0.03337(14) 0.0321(7) Uani 1 1 d . . . . .
H36 H 0.990755 0.636886 0.028091 0.038 Uiso 1 1 calc R U . . .
C51 C 1.1480(3) 0.63955(15) 0.20175(13) 0.0229(6) Uani 1 1 d . . . . .
C56 C 1.2676(3) 0.60154(16) 0.18595(15) 0.0321(8) Uani 1 1 d . . . . .
H56 H 1.282102 0.601052 0.146977 0.038 Uiso 1 1 calc R U . . .
C55 C 1.3650(3) 0.56449(18) 0.22777(17) 0.0402(9) Uani 1 1 d . . . . .
H55 H 1.445006 0.539676 0.216978 0.048 Uiso 1 1 calc R U . . .
C54 C 1.3426(4) 0.56474(18) 0.28500(17) 0.0425(9) Uani 1 1 d . . . . .
H54 H 1.408445 0.540383 0.313162 0.051 Uiso 1 1 calc R U . . .
C53 C 1.2232(4) 0.60077(17) 0.30141(15) 0.0383(8) Uani 1 1 d . . . . .
H53 H 1.207433 0.599577 0.340222 0.046 Uiso 1 1 calc R U . . .
C52 C 1.1269(3) 0.63877(16) 0.25981(14) 0.0306(7) Uani 1 1 d . . . . .
H52 H 1.047836 0.663844 0.271028 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8652(3) 0.62952(15) 0.12616(13) 0.0218(6) Uani 1 1 d . . . . .
C42 C 0.8751(3) 0.55796(16) 0.13668(14) 0.0305(7) Uani 1 1 d . . . . .
H42 H 0.965792 0.538537 0.154194 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7510(4) 0.51435(18) 0.12142(16) 0.0414(9) Uani 1 1 d . . . . .
H43 H 0.758779 0.466112 0.128733 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6159(4) 0.5432(2) 0.09529(16) 0.0439(9) Uani 1 1 d . . . . .
H44 H 0.532681 0.514310 0.085308 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6043(3) 0.61379(19) 0.08411(15) 0.0384(9) Uani 1 1 d . . . . .
H45 H 0.513318 0.632758 0.066405 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7275(3) 0.65735(17) 0.09903(13) 0.0297(7) Uani 1 1 d . . . . .
H46 H 0.718904 0.705412 0.091004 0.036 Uiso 1 1 calc R U . . .
C61 C 0.8423(3) 0.96506(14) 0.13908(13) 0.0189(6) Uani 1 1 d . . . . .
C62 C 0.7959(3) 0.97212(16) 0.19287(13) 0.0256(7) Uani 1 1 d . . . . .
H62 H 0.800662 0.933705 0.218181 0.031 Uiso 1 1 calc R U . . .
C63 C 0.7419(3) 1.03697(17) 0.20933(15) 0.0340(8) Uani 1 1 d . . . . .
H63 H 0.710088 1.041359 0.245501 0.041 Uiso 1 1 calc R U . . .
C64 C 0.7354(3) 1.09398(18) 0.17274(17) 0.0383(9) Uani 1 1 d . . . . .
H64 H 0.701707 1.137281 0.184366 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7794(3) 1.08697(16) 0.11829(15) 0.0323(8) Uani 1 1 d . . . . .
H65 H 0.773161 1.125397 0.092946 0.039 Uiso 1 1 calc R U . . .
C66 C 0.8323(3) 1.02310(15) 0.10157(14) 0.0258(7) Uani 1 1 d . . . . .
H66 H 0.861523 1.018732 0.064930 0.031 Uiso 1 1 calc R U . . .
C71 C 1.1187(3) 0.91266(14) 0.11413(13) 0.0206(6) Uani 1 1 d . . . . .
C72 C 1.1537(3) 0.94767(16) 0.06528(14) 0.0278(7) Uani 1 1 d . . . . .
H72 H 1.080349 0.954304 0.032518 0.033 Uiso 1 1 calc R U . . .
C73 C 1.2981(3) 0.97287(17) 0.06517(15) 0.0341(8) Uani 1 1 d . . . . .
H73 H 1.320777 0.996612 0.032459 0.041 Uiso 1 1 calc R U . . .
C74 C 1.4078(3) 0.96276(16) 0.11344(15) 0.0327(8) Uani 1 1 d . . . . .
H74 H 1.504066 0.979866 0.113265 0.039 Uiso 1 1 calc R U . . .
C75 C 1.3750(3) 0.92755(16) 0.16158(15) 0.0299(7) Uani 1 1 d . . . . .
H75 H 1.449419 0.920406 0.193870 0.036 Uiso 1 1 calc R U . . .
C76 C 1.2311(3) 0.90243(15) 0.16248(14) 0.0254(7) Uani 1 1 d . . . . .
H76 H 1.209567 0.878719 0.195398 0.031 Uiso 1 1 calc R U . . .
C81 C 0.8369(3) 0.86171(14) 0.04746(13) 0.0213(6) Uani 1 1 d . . . . .
C82 C 0.9107(3) 0.82981(17) 0.00610(14) 0.0335(8) Uani 1 1 d . . . . .
H82 H 1.013949 0.823474 0.014252 0.040 Uiso 1 1 calc R U . . .
C83 C 0.8321(4) 0.80744(19) -0.04698(15) 0.0456(9) Uani 1 1 d . . . . .
H83 H 0.883114 0.786698 -0.074467 0.055 Uiso 1 1 calc R U . . .
C84 C 0.6782(4) 0.81554(18) -0.05979(16) 0.0425(9) Uani 1 1 d . . . . .
H84 H 0.625667 0.800082 -0.095523 0.051 Uiso 1 1 calc R U . . .
C85 C 0.6043(3) 0.84657(18) -0.01920(15) 0.0373(8) Uani 1 1 d . . . . .
H85 H 0.500942 0.852349 -0.027557 0.045 Uiso 1 1 calc R U . . .
C86 C 0.6816(3) 0.86938(16) 0.03406(14) 0.0294(7) Uani 1 1 d . . . . .
H86 H 0.629705 0.890072 0.061277 0.035 Uiso 1 1 calc R U . . .
S22A S 1.09040(12) 0.87412(6) 0.42896(5) 0.0347(3) Uani 0.6 1 d . . P A 1
C23A C 1.2414(3) 0.92016(17) 0.44853(15) 0.0344(7) Uani 1 1 d . . . . .
H23A H 1.268771 0.936541 0.486747 0.041 Uiso 0.6 1 calc R U P A 1
H23B H 1.268771 0.936541 0.486747 0.041 Uiso 0.4 1 calc R U P A 2
C24A C 1.3246(4) 0.93334(18) 0.40675(15) 0.0400(8) Uani 1 1 d . . . . .
H24A H 1.412349 0.959616 0.414800 0.048 Uiso 0.6 1 calc R U P A 1
H24B H 1.412349 0.959616 0.414800 0.048 Uiso 0.4 1 calc R U P A 2
C25A C 1.26868(16) 0.90274(9) 0.34337(7) 0.0420(4) Uani 0.6 1 d . . P A 1
H25A H 1.309715 0.903660 0.308955 0.050 Uiso 0.6 1 calc R U P A 1
C22A C 1.09040(12) 0.87412(6) 0.42896(5) 0.0347(3) Uani 0.4 1 d . . P A 2
H22A H 1.017219 0.856872 0.449246 0.042 Uiso 0.4 1 calc R U P A 2
S25A S 1.26868(16) 0.90274(9) 0.34337(7) 0.0420(4) Uani 0.4 1 d . . 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 O11 2.061(2) . ?
Cu1 P1 2.2569(8) . ?
Cu1 P2 2.2593(8) . ?
Cu1 S15 2.2807(8) . ?
P1 C51 1.814(3) . ?
P1 C31 1.819(3) . ?
P1 C41 1.829(3) . ?
P2 C81 1.828(3) . ?
P2 C71 1.829(3) . ?
P2 C61 1.837(3) . ?
O11 C12 1.256(3) . ?
C12 C13 1.413(4) . ?
C12 C21 1.494(4) . ?
C13 C14 1.398(4) . ?
C13 H13 0.9300 . ?
C14 S15 1.684(3) . ?
C14 S16 1.762(3) . ?
S16 C17 1.790(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 S25A 1.622(3) . ?
C21 C25A 1.622(3) . ?
C21 S22A 1.669(3) . ?
C21 C22A 1.669(3) . ?
C31 C36 1.384(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C51 C52 1.384(4) . ?
C51 C56 1.397(4) . ?
C56 C55 1.388(4) . ?
C56 H56 0.9300 . ?
C55 C54 1.369(5) . ?
C55 H55 0.9300 . ?
C54 C53 1.381(5) . ?
C54 H54 0.9300 . ?
C53 C52 1.389(4) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C41 C42 1.378(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C61 C62 1.380(4) . ?
C61 C66 1.393(4) . ?
C62 C63 1.398(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.367(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.384(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.379(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.388(4) . ?
C71 C76 1.396(4) . ?
C72 C73 1.392(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.389(4) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.389(4) . ?
C81 C86 1.396(4) . ?
C82 C83 1.380(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.385(5) . ?
C83 H83 0.9300 . ?
C84 C85 1.369(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.382(4) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
S22A C23A 1.622(3) . ?
C23A C24A 1.340(4) . ?
C23A C22A 1.622(3) . ?
C23A H23A 0.9300 . ?
C23A H23B 0.9300 . ?
C24A S25A 1.579(4) . ?
C24A C25A 1.579(4) . ?
C24A H24A 0.9300 . ?
C24A H24B 0.9300 . ?
C25A H25A 0.9300 . ?
C22A H22A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 P1 114.14(6) . . ?
O11 Cu1 P2 106.82(6) . . ?
P1 Cu1 P2 111.99(3) . . ?
O11 Cu1 S15 98.01(6) . . ?
P1 Cu1 S15 109.67(3) . . ?
P2 Cu1 S15 115.57(3) . . ?
C51 P1 C31 102.61(13) . . ?
C51 P1 C41 103.43(13) . . ?
C31 P1 C41 105.09(13) . . ?
C51 P1 Cu1 115.81(10) . . ?
C31 P1 Cu1 117.62(9) . . ?
C41 P1 Cu1 110.77(9) . . ?
C81 P2 C71 105.99(13) . . ?
C81 P2 C61 103.41(12) . . ?
C71 P2 C61 101.32(12) . . ?
C81 P2 Cu1 113.61(9) . . ?
C71 P2 Cu1 113.12(9) . . ?
C61 P2 Cu1 117.93(10) . . ?
C12 O11 Cu1 127.49(17) . . ?
O11 C12 C13 127.8(3) . . ?
O11 C12 C21 115.8(2) . . ?
C13 C12 C21 116.4(3) . . ?
C14 C13 C12 129.6(3) . . ?
C14 C13 H13 115.2 . . ?
C12 C13 H13 115.2 . . ?
C13 C14 S15 130.3(2) . . ?
C13 C14 S16 110.9(2) . . ?
S15 C14 S16 118.77(16) . . ?
C14 S15 Cu1 106.35(10) . . ?
C14 S16 C17 105.14(14) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C21 S25A 119.3(2) . . ?
C12 C21 C25A 119.3(2) . . ?
C12 C21 S22A 124.2(2) . . ?
C25A C21 S22A 116.51(18) . . ?
C12 C21 C22A 124.2(2) . . ?
S25A C21 C22A 116.51(18) . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 P1 124.9(2) . . ?
C32 C31 P1 117.0(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 P1 118.1(2) . . ?
C56 C51 P1 123.2(2) . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C54 C55 C56 119.5(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 P1 123.3(2) . . ?
C46 C41 P1 118.1(2) . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C62 C61 C66 118.9(3) . . ?
C62 C61 P2 119.1(2) . . ?
C66 C61 P2 121.8(2) . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.7(3) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.6(3) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C71 C76 118.9(2) . . ?
C72 C71 P2 124.5(2) . . ?
C76 C71 P2 116.5(2) . . ?
C71 C72 C73 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C82 C81 C86 118.1(3) . . ?
C82 C81 P2 122.3(2) . . ?
C86 C81 P2 119.0(2) . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.8(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C85 C84 C83 119.2(3) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 120.7(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C23A S22A C21 93.52(17) . . ?
C24A C23A C22A 116.5(3) . . ?
C24A C23A S22A 116.5(3) . . ?
C24A C23A H23A 121.8 . . ?
S22A C23A H23A 121.8 . . ?
C24A C23A H23B 121.8 . . ?
C22A C23A H23B 121.8 . . ?
C23A C24A S25A 117.7(3) . . ?
C23A C24A C25A 117.7(3) . . ?
C23A C24A H24A 121.1 . . ?
C25A C24A H24A 121.1 . . ?
C23A C24A H24B 121.1 . . ?
S25A C24A H24B 121.1 . . ?
C24A C25A C21 95.51(19) . . ?
C24A C25A H25A 132.2 . . ?
C21 C25A H25A 132.2 . . ?
C23A C22A C21 93.52(17) . . ?
C23A C22A H22A 133.2 . . ?
C21 C22A H22A 133.2 . . ?
C24A S25A C21 95.51(19) . . ?

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 O11 C12 C13 7.1(4) . . . . ?
Cu1 O11 C12 C21 -171.35(17) . . . . ?
O11 C12 C13 C14 -2.7(5) . . . . ?
C21 C12 C13 C14 175.7(3) . . . . ?
C12 C13 C14 S15 1.1(5) . . . . ?
C12 C13 C14 S16 -177.5(3) . . . . ?
C13 C14 S15 Cu1 -3.2(3) . . . . ?
S16 C14 S15 Cu1 175.30(13) . . . . ?
C13 C14 S16 C17 179.6(2) . . . . ?
S15 C14 S16 C17 0.8(2) . . . . ?
O11 C12 C21 S25A 12.7(4) . . . . ?
C13 C12 C21 S25A -166.0(2) . . . . ?
O11 C12 C21 C25A 12.7(4) . . . . ?
C13 C12 C21 C25A -166.0(2) . . . . ?
O11 C12 C21 S22A -166.7(2) . . . . ?
C13 C12 C21 S22A 14.7(4) . . . . ?
O11 C12 C21 C22A -166.7(2) . . . . ?
C13 C12 C21 C22A 14.7(4) . . . . ?
C51 P1 C31 C36 112.1(3) . . . . ?
C41 P1 C31 C36 4.2(3) . . . . ?
Cu1 P1 C31 C36 -119.6(2) . . . . ?
C51 P1 C31 C32 -71.0(2) . . . . ?
C41 P1 C31 C32 -178.9(2) . . . . ?
Cu1 P1 C31 C32 57.3(2) . . . . ?
C36 C31 C32 C33 1.3(4) . . . . ?
P1 C31 C32 C33 -175.8(2) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
P1 C31 C36 C35 175.6(2) . . . . ?
C31 P1 C51 C52 163.8(2) . . . . ?
C41 P1 C51 C52 -87.1(2) . . . . ?
Cu1 P1 C51 C52 34.3(3) . . . . ?
C31 P1 C51 C56 -15.5(3) . . . . ?
C41 P1 C51 C56 93.6(3) . . . . ?
Cu1 P1 C51 C56 -145.0(2) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
P1 C51 C56 C55 178.4(2) . . . . ?
C51 C56 C55 C54 0.6(5) . . . . ?
C56 C55 C54 C53 0.7(5) . . . . ?
C55 C54 C53 C52 -1.7(5) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
P1 C51 C52 C53 -179.4(2) . . . . ?
C54 C53 C52 C51 1.4(5) . . . . ?
C51 P1 C41 C42 -14.0(3) . . . . ?
C31 P1 C41 C42 93.3(3) . . . . ?
Cu1 P1 C41 C42 -138.7(2) . . . . ?
C51 P1 C41 C46 162.1(2) . . . . ?
C31 P1 C41 C46 -90.6(2) . . . . ?
Cu1 P1 C41 C46 37.4(3) . . . . ?
C46 C41 C42 C43 -0.8(5) . . . . ?
P1 C41 C42 C43 175.3(3) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
P1 C41 C46 C45 -175.3(2) . . . . ?
C81 P2 C61 C62 133.8(2) . . . . ?
C71 P2 C61 C62 -116.5(2) . . . . ?
Cu1 P2 C61 C62 7.5(2) . . . . ?
C81 P2 C61 C66 -51.9(2) . . . . ?
C71 P2 C61 C66 57.8(2) . . . . ?
Cu1 P2 C61 C66 -178.19(18) . . . . ?
C66 C61 C62 C63 -0.9(4) . . . . ?
P2 C61 C62 C63 173.6(2) . . . . ?
C61 C62 C63 C64 -0.5(4) . . . . ?
C62 C63 C64 C65 1.6(5) . . . . ?
C63 C64 C65 C66 -1.3(4) . . . . ?
C64 C65 C66 C61 0.0(4) . . . . ?
C62 C61 C66 C65 1.1(4) . . . . ?
P2 C61 C66 C65 -173.2(2) . . . . ?
C81 P2 C71 C72 30.4(3) . . . . ?
C61 P2 C71 C72 -77.3(3) . . . . ?
Cu1 P2 C71 C72 155.5(2) . . . . ?
C81 P2 C71 C76 -152.9(2) . . . . ?
C61 P2 C71 C76 99.5(2) . . . . ?
Cu1 P2 C71 C76 -27.7(2) . . . . ?
C76 C71 C72 C73 -0.9(4) . . . . ?
P2 C71 C72 C73 175.8(2) . . . . ?
C71 C72 C73 C74 0.5(5) . . . . ?
C72 C73 C74 C75 0.3(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C74 C75 C76 C71 0.2(5) . . . . ?
C72 C71 C76 C75 0.5(4) . . . . ?
P2 C71 C76 C75 -176.4(2) . . . . ?
C71 P2 C81 C82 38.8(3) . . . . ?
C61 P2 C81 C82 145.0(3) . . . . ?
Cu1 P2 C81 C82 -86.0(3) . . . . ?
C71 P2 C81 C86 -150.1(2) . . . . ?
C61 P2 C81 C86 -43.9(2) . . . . ?
Cu1 P2 C81 C86 85.1(2) . . . . ?
C86 C81 C82 C83 0.9(5) . . . . ?
P2 C81 C82 C83 172.1(3) . . . . ?
C81 C82 C83 C84 -0.8(5) . . . . ?
C82 C83 C84 C85 0.4(5) . . . . ?
C83 C84 C85 C86 -0.3(5) . . . . ?
C84 C85 C86 C81 0.4(5) . . . . ?
C82 C81 C86 C85 -0.8(4) . . . . ?
P2 C81 C86 C85 -172.2(2) . . . . ?
C12 C21 S22A C23A -176.1(2) . . . . ?
C25A C21 S22A C23A 4.6(2) . . . . ?
C21 S22A C23A C24A -2.5(3) . . . . ?
C22A C23A C24A S25A -0.3(4) . . . . ?
S22A C23A C24A C25A -0.3(4) . . . . ?
C23A C24A C25A C21 3.0(3) . . . . ?
C12 C21 C25A C24A 175.8(2) . . . . ?
S22A C21 C25A C24A -4.8(2) . . . . ?
C24A C23A C22A C21 -2.5(3) . . . . ?
C12 C21 C22A C23A -176.1(2) . . . . ?
S25A C21 C22A C23A 4.6(2) . . . . ?
C23A C24A S25A C21 3.0(3) . . . . ?
C12 C21 S25A C24A 175.8(2) . . . . ?
C22A C21 S25A C24A -4.8(2) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1869643'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H38 Cu N O P2 S2'
_chemical_formula_weight         798.36

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

_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                   10.8070(8)
_cell_length_b                   21.1948(11)
_cell_length_c                   17.1444(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.228(7)
_cell_angle_gamma                90
_cell_volume                     3864.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19104
_cell_measurement_theta_min      3.399
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            15592
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.399
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6697
_reflns_number_gt                5739
_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_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)+(0.0074P)²+7.2926P] 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         6697
_refine_ls_number_parameters     586
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.523
_refine_ls_restrained_S_all      1.610
_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
Cu1A Cu 0.0547(4) 0.7102(3) 0.2678(2) 0.0246(8) Uani 0.457(4) 1 d . . P A 1
P1 P 0.07325(14) 0.61269(7) 0.23469(9) 0.0281(4) Uani 1 1 d . . . . .
P2 P -0.07165(14) 0.73445(7) 0.36001(9) 0.0283(4) Uani 1 1 d . . . . .
O11A O 0.2225(9) 0.7521(4) 0.3126(5) 0.031(2) Uani 0.457(4) 1 d D . P A 1
C12A C 0.2614(13) 0.8057(7) 0.3011(9) 0.031(3) Uani 0.457(4) 1 d D . P A 1
C13A C 0.1977(13) 0.8471(7) 0.2450(12) 0.026(4) Uani 0.457(4) 1 d D . P A 1
H13A H 0.217820 0.889391 0.254167 0.032 Uiso 0.457(4) 1 calc R U P A 1
C14A C 0.1082(19) 0.8353(7) 0.1771(10) 0.037(4) Uani 0.457(4) 1 d D . P A 1
S15A S 0.0235(3) 0.76963(16) 0.1525(2) 0.0307(10) Uani 0.457(4) 1 d D . P A 1
S16A S 0.0929(7) 0.8976(3) 0.1059(4) 0.082(2) Uani 0.457(4) 1 d D . P A 1
C17A C -0.0325(19) 0.8782(9) 0.0290(10) 0.078(7) Uani 0.457(4) 1 d D . P A 1
H17A H -0.010985 0.841275 0.001770 0.117 Uiso 0.457(4) 1 calc R U P A 1
H17B H -0.048107 0.912730 -0.007632 0.117 Uiso 0.457(4) 1 calc R U P A 1
H17C H -0.106675 0.869916 0.050925 0.117 Uiso 0.457(4) 1 calc R U P A 1
C21A C 0.3751(7) 0.8273(5) 0.3553(4) 0.030(2) Uani 0.457(4) 1 d DG U P A 1
C22A C 0.4089(7) 0.8036(4) 0.4317(5) 0.042(3) Uani 0.457(4) 1 d DG . P A 1
H22A H 0.358609 0.773537 0.450370 0.050 Uiso 0.457(4) 1 calc R U P A 1
N23A N 0.5179(8) 0.8248(5) 0.4802(4) 0.048(3) Uani 0.457(4) 1 d DG . P A 1
C24A C 0.5930(7) 0.8697(4) 0.4523(5) 0.042(3) Uani 0.457(4) 1 d DG U P A 1
H24A H 0.665929 0.883830 0.484805 0.050 Uiso 0.457(4) 1 calc R U P A 1
C25A C 0.5592(8) 0.8934(4) 0.3760(5) 0.042(3) Uani 0.457(4) 1 d DG . P A 1
H25A H 0.609497 0.923450 0.357299 0.050 Uiso 0.457(4) 1 calc R U P A 1
C26A C 0.4502(9) 0.8722(5) 0.3274(4) 0.049(6) Uani 0.457(4) 1 d DG . P A 1
H26A H 0.427620 0.888114 0.276327 0.059 Uiso 0.457(4) 1 calc R U P A 1
C31 C -0.0560(6) 0.5968(3) 0.1540(3) 0.0320(14) Uani 1 1 d . . . . .
C32 C -0.0542(6) 0.5484(3) 0.0981(3) 0.0382(15) Uani 1 1 d . . . . .
H32 H 0.014561 0.521372 0.102795 0.046 Uiso 1 1 calc R U . . .
C33 C -0.1540(6) 0.5408(4) 0.0364(4) 0.0483(18) Uani 1 1 d . . . . .
H33 H -0.151412 0.508755 -0.000409 0.058 Uiso 1 1 calc R U . . .
C34 C -0.2564(6) 0.5794(4) 0.0284(4) 0.0491(19) Uani 1 1 d . . . . .
H34 H -0.322474 0.574134 -0.013977 0.059 Uiso 1 1 calc R U . . .
C35 C -0.2614(6) 0.6260(4) 0.0831(4) 0.0478(18) Uani 1 1 d . . . . .
H35 H -0.331992 0.651758 0.078758 0.057 Uiso 1 1 calc R U . . .
C36 C -0.1622(6) 0.6348(3) 0.1444(4) 0.0414(16) Uani 1 1 d . . . . .
H36 H -0.166257 0.667197 0.180475 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2119(5) 0.5892(3) 0.1932(3) 0.0270(13) Uani 1 1 d . . . . .
C42 C 0.2560(5) 0.5274(3) 0.1955(3) 0.0329(14) Uani 1 1 d . . . . .
H42 H 0.215104 0.495976 0.219076 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3604(5) 0.5125(3) 0.1629(3) 0.0331(14) Uani 1 1 d . . . . .
H43 H 0.389076 0.471129 0.164137 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4221(6) 0.5590(3) 0.1284(3) 0.0384(16) Uani 1 1 d . . . . .
H44 H 0.492455 0.548947 0.106537 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3791(6) 0.6204(3) 0.1266(3) 0.0388(16) Uani 1 1 d . . . . .
H45 H 0.420710 0.651765 0.103484 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2753(6) 0.6353(3) 0.1586(3) 0.0343(14) Uani 1 1 d . . . . .
H46 H 0.247037 0.676804 0.157085 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0672(5) 0.5507(3) 0.3082(3) 0.0265(13) Uani 1 1 d . . . . .
C52 C 0.1467(6) 0.5578(3) 0.3808(3) 0.0440(17) Uani 1 1 d . . . . .
H52 H 0.198853 0.592919 0.390219 0.053 Uiso 1 1 calc R U . . .
C53 C 0.1478(7) 0.5131(4) 0.4385(4) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.201570 0.517839 0.486882 0.068 Uiso 1 1 calc R U . . .
C54 C 0.0706(8) 0.4611(3) 0.4259(4) 0.056(2) Uani 1 1 d . . . . .
H54 H 0.072624 0.430655 0.465145 0.067 Uiso 1 1 calc R U . . .
C55 C -0.0087(7) 0.4549(3) 0.3553(4) 0.0508(19) Uani 1 1 d . . . . .
H55 H -0.062513 0.420382 0.346956 0.061 Uiso 1 1 calc R U . . .
C56 C -0.0106(6) 0.4989(3) 0.2962(4) 0.0368(15) Uani 1 1 d . . . . .
H56 H -0.064599 0.493602 0.247946 0.044 Uiso 1 1 calc R U . . .
C61 C -0.2202(5) 0.6910(3) 0.3423(3) 0.0296(14) Uani 1 1 d . . . . .
C62 C -0.3380(6) 0.7188(3) 0.3219(4) 0.0428(16) Uani 1 1 d . . . . .
H62 H -0.344962 0.762383 0.316260 0.051 Uiso 1 1 calc R U . . .
C63 C -0.4447(7) 0.6816(4) 0.3100(4) 0.060(2) Uani 1 1 d . . . . .
H63 H -0.523487 0.700234 0.296599 0.071 Uiso 1 1 calc R U . . .
C64 C -0.4352(7) 0.6173(4) 0.3178(4) 0.0533(19) Uani 1 1 d . . . . .
H64 H -0.507432 0.592606 0.308805 0.064 Uiso 1 1 calc R U . . .
C65 C -0.3194(7) 0.5893(3) 0.3387(4) 0.0469(18) Uani 1 1 d . . . . .
H65 H -0.313052 0.545748 0.344889 0.056 Uiso 1 1 calc R U . . .
C66 C -0.2134(6) 0.6261(3) 0.3504(4) 0.0420(16) Uani 1 1 d . . . . .
H66 H -0.135116 0.606972 0.364175 0.050 Uiso 1 1 calc R U . . .
C71 C -0.1161(5) 0.8169(3) 0.3505(3) 0.0252(12) Uani 1 1 d . . . . .
C72 C -0.1481(6) 0.8422(3) 0.2756(4) 0.0389(15) Uani 1 1 d . . . . .
H72 H -0.149618 0.815964 0.231921 0.047 Uiso 1 1 calc R U . . .
C73 C -0.1782(6) 0.9054(3) 0.2630(4) 0.0466(17) Uani 1 1 d . . . . .
H73 H -0.201395 0.920994 0.211754 0.056 Uiso 1 1 calc R U . . .
C74 C -0.1732(7) 0.9446(3) 0.3268(4) 0.0526(19) Uani 1 1 d . . . . .
H74 H -0.193821 0.987032 0.319386 0.063 Uiso 1 1 calc R U . . .
C75 C -0.1378(7) 0.9210(3) 0.4014(4) 0.059(2) Uani 1 1 d . . . . .
H75 H -0.133077 0.947757 0.444843 0.070 Uiso 1 1 calc R U . . .
C76 C -0.1093(6) 0.8584(3) 0.4133(4) 0.0440(17) Uani 1 1 d . . . . .
H76 H -0.084752 0.843449 0.464697 0.053 Uiso 1 1 calc R U . . .
C81 C -0.0240(6) 0.7234(3) 0.4658(3) 0.0348(15) Uani 1 1 d . . . . .
C82 C 0.1017(7) 0.7183(4) 0.4977(5) 0.066(2) Uani 1 1 d . . . . .
H82 H 0.161258 0.720453 0.464788 0.079 Uiso 1 1 calc R U . . .
C83 C 0.1397(10) 0.7100(5) 0.5774(6) 0.093(3) Uani 1 1 d . U . . .
H83 H 0.224943 0.705685 0.597876 0.111 Uiso 1 1 calc R U . . .
C84 C 0.0560(12) 0.7082(4) 0.6267(5) 0.092(4) Uani 1 1 d . . . . .
H84 H 0.083937 0.704827 0.681058 0.110 Uiso 1 1 calc R U . . .
C85 C -0.0704(10) 0.7111(3) 0.5972(4) 0.071(3) Uani 1 1 d . . . . .
H85 H -0.128428 0.707744 0.630996 0.085 Uiso 1 1 calc R U . . .
C86 C -0.1108(7) 0.7192(3) 0.5166(3) 0.0443(17) Uani 1 1 d . U . . .
H86 H -0.196311 0.721873 0.496261 0.053 Uiso 1 1 calc R U . . .
Cu1B Cu 0.0853(4) 0.7120(2) 0.2935(2) 0.0317(7) Uani 0.543(4) 1 d . . P A 2
O11B O 0.0681(8) 0.7732(4) 0.2002(5) 0.0383(19) Uani 0.543(4) 1 d D . P A 2
C12B C 0.1256(16) 0.8231(7) 0.1896(9) 0.036(3) Uani 0.543(4) 1 d D . P A 2
C13B C 0.2327(12) 0.8444(6) 0.2358(10) 0.025(3) Uani 0.543(4) 1 d D . P A 2
H13B H 0.267072 0.880706 0.217801 0.030 Uiso 0.543(4) 1 calc R U P A 2
C14B C 0.2999(12) 0.8187(6) 0.3083(8) 0.034(3) Uani 0.543(4) 1 d D . P A 2
S15B S 0.2720(3) 0.75172(15) 0.3557(2) 0.0405(9) Uani 0.543(4) 1 d D . P A 2
S16B S 0.4404(4) 0.86188(18) 0.3459(2) 0.0459(11) Uani 0.543(4) 1 d D . P A 2
C17B C 0.5046(13) 0.8263(7) 0.4366(7) 0.054(4) Uani 0.543(4) 1 d D . P A 2
H17D H 0.532785 0.784490 0.427133 0.081 Uiso 0.543(4) 1 calc R U P A 2
H17E H 0.441689 0.824029 0.469649 0.081 Uiso 0.543(4) 1 calc R U P A 2
H17F H 0.574463 0.850883 0.462712 0.081 Uiso 0.543(4) 1 calc R U P A 2
C21B C 0.0696(11) 0.8614(6) 0.1224(7) 0.039(2) Uani 0.543(4) 1 d D . P A 2
C26B C 0.0041(12) 0.8362(6) 0.0552(7) 0.049(3) Uani 0.543(4) 1 d D . P A 2
H26B H -0.003359 0.792563 0.051753 0.059 Uiso 0.543(4) 1 calc R U P A 2
C25B C -0.0515(16) 0.8713(7) -0.0079(8) 0.065(4) Uani 0.543(4) 1 d D . P A 2
H25B H -0.100389 0.851947 -0.051473 0.078 Uiso 0.543(4) 1 calc R U P A 2
C24B C -0.0350(13) 0.9352(6) -0.0066(7) 0.054(3) Uani 0.543(4) 1 d D . P A 2
H24B H -0.064084 0.958687 -0.051981 0.065 Uiso 0.543(4) 1 calc R U P A 2
N23B N 0.0237(10) 0.9649(5) 0.0605(6) 0.060(3) Uani 0.543(4) 1 d D . P A 2
C22B C 0.0763(15) 0.9253(6) 0.1233(8) 0.042(3) Uani 0.543(4) 1 d D . P A 2
H22B H 0.118975 0.944402 0.169150 0.050 Uiso 0.543(4) 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
Cu1A O11A 2.043(10) . ?
Cu1A P1 2.161(6) . ?
Cu1A S15A 2.318(5) . ?
Cu1A P2 2.322(5) . ?
P1 C31 1.814(6) . ?
P1 C51 1.830(5) . ?
P1 C41 1.837(6) . ?
P1 Cu1B 2.328(5) . ?
P2 C81 1.810(6) . ?
P2 C71 1.812(6) . ?
P2 C61 1.829(6) . ?
P2 Cu1B 2.257(5) . ?
O11A C12A 1.238(15) . ?
C12A C13A 1.390(18) . ?
C12A C21A 1.476(14) . ?
C13A C14A 1.40(2) . ?
C13A H13A 0.9300 . ?
C14A S15A 1.678(15) . ?
C14A S16A 1.785(12) . ?
S16A C17A 1.764(12) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A N23A 1.3900 . ?
C22A H22A 0.9300 . ?
N23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31 C36 1.388(8) . ?
C31 C32 1.407(8) . ?
C32 C33 1.380(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.385(7) . ?
C41 C42 1.394(8) . ?
C42 C43 1.381(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.376(8) . ?
C51 C52 1.390(8) . ?
C52 C53 1.369(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.384(8) . ?
C61 C62 1.390(8) . ?
C62 C63 1.383(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.374(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.371(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.378(8) . ?
C71 C76 1.382(8) . ?
C72 C73 1.387(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.367(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.364(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.369(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.375(9) . ?
C81 C86 1.391(8) . ?
C82 C83 1.366(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.343(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.371(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.384(9) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
Cu1B O11B 2.042(9) . ?
Cu1B S15B 2.269(5) . ?
O11B C12B 1.255(14) . ?
C12B C13B 1.358(17) . ?
C12B C21B 1.451(16) . ?
C13B C14B 1.431(18) . ?
C13B H13B 0.9300 . ?
C14B S15B 1.690(12) . ?
C14B S16B 1.792(12) . ?
S16B C17B 1.757(12) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C21B C26B 1.351(14) . ?
C21B C22B 1.358(14) . ?
C26B C25B 1.361(13) . ?
C26B H26B 0.9300 . ?
C25B C24B 1.365(14) . ?
C25B H25B 0.9300 . ?
C24B N23B 1.366(12) . ?
C24B H24B 0.9300 . ?
N23B C22B 1.404(13) . ?
C22B H22B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11A Cu1A P1 113.4(4) . . ?
O11A Cu1A S15A 93.9(3) . . ?
P1 Cu1A S15A 107.56(19) . . ?
O11A Cu1A P2 103.7(3) . . ?
P1 Cu1A P2 118.9(2) . . ?
S15A Cu1A P2 116.5(2) . . ?
C31 P1 C51 105.9(3) . . ?
C31 P1 C41 103.0(2) . . ?
C51 P1 C41 101.7(2) . . ?
C31 P1 Cu1A 106.4(2) . . ?
C51 P1 Cu1A 119.3(2) . . ?
C41 P1 Cu1A 118.7(2) . . ?
C31 P1 Cu1B 118.3(2) . . ?
C51 P1 Cu1B 111.0(2) . . ?
C41 P1 Cu1B 115.2(2) . . ?
C81 P2 C71 103.9(2) . . ?
C81 P2 C61 100.7(3) . . ?
C71 P2 C61 105.1(3) . . ?
C81 P2 Cu1B 111.9(2) . . ?
C71 P2 Cu1B 111.6(2) . . ?
C61 P2 Cu1B 121.8(2) . . ?
C81 P2 Cu1A 123.8(2) . . ?
C71 P2 Cu1A 109.3(2) . . ?
C61 P2 Cu1A 112.4(2) . . ?
C12A O11A Cu1A 130.0(9) . . ?
O11A C12A C13A 123.2(13) . . ?
O11A C12A C21A 116.9(11) . . ?
C13A C12A C21A 119.6(11) . . ?
C12A C13A C14A 130.4(14) . . ?
C12A C13A H13A 114.8 . . ?
C14A C13A H13A 114.8 . . ?
C13A C14A S15A 128.5(10) . . ?
C13A C14A S16A 113.8(10) . . ?
S15A C14A S16A 117.5(9) . . ?
C14A S15A Cu1A 104.3(5) . . ?
C17A S16A C14A 107.7(9) . . ?
S16A C17A H17A 109.5 . . ?
S16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
S16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C12A 122.1(7) . . ?
C26A C21A C12A 117.9(7) . . ?
N23A C22A C21A 120.0 . . ?
N23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A N23A C24A 120.0 . . ?
C25A C24A N23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C36 C31 C32 117.0(6) . . ?
C36 C31 P1 119.4(5) . . ?
C32 C31 P1 123.6(5) . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.6(6) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.1(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.9(6) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C46 C41 C42 118.9(5) . . ?
C46 C41 P1 118.3(4) . . ?
C42 C41 P1 122.8(4) . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 119.0(5) . . ?
C56 C51 P1 124.5(4) . . ?
C52 C51 P1 116.5(5) . . ?
C53 C52 C51 119.8(6) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.9(7) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 119.1(6) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 121.0(7) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C66 C61 C62 118.5(6) . . ?
C66 C61 P2 117.0(5) . . ?
C62 C61 P2 124.5(5) . . ?
C63 C62 C61 119.8(6) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.5(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.3(7) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 119.4(7) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C61 121.5(7) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C72 C71 C76 116.6(6) . . ?
C72 C71 P2 118.6(4) . . ?
C76 C71 P2 124.5(4) . . ?
C71 C72 C73 122.3(6) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C74 C73 C72 119.2(6) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C75 C74 C73 119.5(7) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.8(7) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C71 121.5(6) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C82 C81 C86 118.3(6) . . ?
C82 C81 P2 119.6(6) . . ?
C86 C81 P2 122.1(5) . . ?
C83 C82 C81 120.6(9) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 121.1(9) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C85 120.3(8) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C86 119.4(8) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C81 120.3(7) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
O11B Cu1B P2 106.8(3) . . ?
O11B Cu1B S15B 94.7(3) . . ?
P2 Cu1B S15B 111.68(18) . . ?
O11B Cu1B P1 104.2(3) . . ?
P2 Cu1B P1 114.8(2) . . ?
S15B Cu1B P1 121.1(2) . . ?
C12B O11B Cu1B 132.0(8) . . ?
O11B C12B C13B 126.1(12) . . ?
O11B C12B C21B 115.9(11) . . ?
C13B C12B C21B 118.0(12) . . ?
C12B C13B C14B 128.9(12) . . ?
C12B C13B H13B 115.6 . . ?
C14B C13B H13B 115.6 . . ?
C13B C14B S15B 129.1(9) . . ?
C13B C14B S16B 112.7(9) . . ?
S15B C14B S16B 117.9(8) . . ?
C14B S15B Cu1B 107.8(5) . . ?
C17B S16B C14B 106.0(7) . . ?
S16B C17B H17D 109.5 . . ?
S16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
S16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22B 115.0(11) . . ?
C26B C21B C12B 122.6(11) . . ?
C22B C21B C12B 122.4(12) . . ?
C21B C26B C25B 123.6(12) . . ?
C21B C26B H26B 118.2 . . ?
C25B C26B H26B 118.2 . . ?
C26B C25B C24B 119.4(13) . . ?
C26B C25B H25B 120.3 . . ?
C24B C25B H25B 120.3 . . ?
C25B C24B N23B 120.8(11) . . ?
C25B C24B H24B 119.6 . . ?
N23B C24B H24B 119.6 . . ?
C24B N23B C22B 115.7(10) . . ?
C21B C22B N23B 125.1(12) . . ?
C21B C22B H22B 117.4 . . ?
N23B C22B H22B 117.4 . . ?

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
Cu1A O11A C12A C13A -8(3) . . . . ?
Cu1A O11A C12A C21A 166.8(8) . . . . ?
O11A C12A C13A C14A -22(3) . . . . ?
C21A C12A C13A C14A 163.6(19) . . . . ?
C12A C13A C14A S15A 16(4) . . . . ?
C12A C13A C14A S16A -159.4(17) . . . . ?
C13A C14A S15A Cu1A 12(2) . . . . ?
S16A C14A S15A Cu1A -172.7(12) . . . . ?
C13A C14A S16A C17A -174.8(17) . . . . ?
S15A C14A S16A C17A 9.2(19) . . . . ?
O11A C12A C21A C22A -25(2) . . . . ?
C13A C12A C21A C22A 149.2(14) . . . . ?
O11A C12A C21A C26A 153.6(12) . . . . ?
C13A C12A C21A C26A -32(2) . . . . ?
C26A C21A C22A N23A 0.0 . . . . ?
C12A C21A C22A N23A 179.1(12) . . . . ?
C21A C22A N23A C24A 0.0 . . . . ?
C22A N23A C24A C25A 0.0 . . . . ?
N23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C12A C21A C26A C25A -179.1(11) . . . . ?
C51 P1 C31 C36 106.3(5) . . . . ?
C41 P1 C31 C36 -147.3(5) . . . . ?
Cu1A P1 C31 C36 -21.7(5) . . . . ?
Cu1B P1 C31 C36 -18.9(5) . . . . ?
C51 P1 C31 C32 -75.5(5) . . . . ?
C41 P1 C31 C32 30.9(5) . . . . ?
Cu1A P1 C31 C32 156.5(5) . . . . ?
Cu1B P1 C31 C32 159.2(4) . . . . ?
C36 C31 C32 C33 0.9(9) . . . . ?
P1 C31 C32 C33 -177.3(5) . . . . ?
C31 C32 C33 C34 -0.4(10) . . . . ?
C32 C33 C34 C35 -0.9(10) . . . . ?
C33 C34 C35 C36 1.8(10) . . . . ?
C34 C35 C36 C31 -1.3(10) . . . . ?
C32 C31 C36 C35 -0.1(9) . . . . ?
P1 C31 C36 C35 178.2(5) . . . . ?
C31 P1 C41 C46 94.7(5) . . . . ?
C51 P1 C41 C46 -155.7(5) . . . . ?
Cu1A P1 C41 C46 -22.6(5) . . . . ?
Cu1B P1 C41 C46 -35.7(5) . . . . ?
C31 P1 C41 C42 -85.6(5) . . . . ?
C51 P1 C41 C42 24.0(5) . . . . ?
Cu1A P1 C41 C42 157.1(4) . . . . ?
Cu1B P1 C41 C42 144.1(4) . . . . ?
C46 C41 C42 C43 -0.7(8) . . . . ?
P1 C41 C42 C43 179.6(4) . . . . ?
C41 C42 C43 C44 0.5(9) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C43 C44 C45 C46 -0.2(9) . . . . ?
C44 C45 C46 C41 0.0(9) . . . . ?
C42 C41 C46 C45 0.4(8) . . . . ?
P1 C41 C46 C45 -179.8(5) . . . . ?
C31 P1 C51 C56 8.1(5) . . . . ?
C41 P1 C51 C56 -99.3(5) . . . . ?
Cu1A P1 C51 C56 127.9(5) . . . . ?
Cu1B P1 C51 C56 137.7(5) . . . . ?
C31 P1 C51 C52 -171.2(5) . . . . ?
C41 P1 C51 C52 81.4(5) . . . . ?
Cu1A P1 C51 C52 -51.4(5) . . . . ?
Cu1B P1 C51 C52 -41.6(5) . . . . ?
C56 C51 C52 C53 1.1(9) . . . . ?
P1 C51 C52 C53 -179.6(5) . . . . ?
C51 C52 C53 C54 -0.5(11) . . . . ?
C52 C53 C54 C55 -0.8(11) . . . . ?
C53 C54 C55 C56 1.5(11) . . . . ?
C54 C55 C56 C51 -0.9(10) . . . . ?
C52 C51 C56 C55 -0.4(9) . . . . ?
P1 C51 C56 C55 -179.7(5) . . . . ?
C81 P2 C61 C66 -68.9(5) . . . . ?
C71 P2 C61 C66 -176.6(4) . . . . ?
Cu1B P2 C61 C66 55.4(5) . . . . ?
Cu1A P2 C61 C66 64.7(5) . . . . ?
C81 P2 C61 C62 110.8(5) . . . . ?
C71 P2 C61 C62 3.1(6) . . . . ?
Cu1B P2 C61 C62 -124.9(5) . . . . ?
Cu1A P2 C61 C62 -115.6(5) . . . . ?
C66 C61 C62 C63 -0.2(9) . . . . ?
P2 C61 C62 C63 -179.9(5) . . . . ?
C61 C62 C63 C64 -0.4(11) . . . . ?
C62 C63 C64 C65 1.0(11) . . . . ?
C63 C64 C65 C66 -1.1(11) . . . . ?
C64 C65 C66 C61 0.6(10) . . . . ?
C62 C61 C66 C65 0.1(9) . . . . ?
P2 C61 C66 C65 179.8(5) . . . . ?
C81 P2 C71 C72 174.9(5) . . . . ?
C61 P2 C71 C72 -79.8(5) . . . . ?
Cu1B P2 C71 C72 54.1(5) . . . . ?
Cu1A P2 C71 C72 41.0(5) . . . . ?
C81 P2 C71 C76 1.1(6) . . . . ?
C61 P2 C71 C76 106.5(5) . . . . ?
Cu1B P2 C71 C76 -119.6(5) . . . . ?
Cu1A P2 C71 C76 -132.7(5) . . . . ?
C76 C71 C72 C73 -3.0(9) . . . . ?
P2 C71 C72 C73 -177.3(5) . . . . ?
C71 C72 C73 C74 1.6(10) . . . . ?
C72 C73 C74 C75 0.6(11) . . . . ?
C73 C74 C75 C76 -1.1(12) . . . . ?
C74 C75 C76 C71 -0.5(12) . . . . ?
C72 C71 C76 C75 2.5(10) . . . . ?
P2 C71 C76 C75 176.4(6) . . . . ?
C71 P2 C81 C82 -105.1(5) . . . . ?
C61 P2 C81 C82 146.3(5) . . . . ?
Cu1B P2 C81 C82 15.4(6) . . . . ?
Cu1A P2 C81 C82 19.9(6) . . . . ?
C71 P2 C81 C86 75.4(5) . . . . ?
C61 P2 C81 C86 -33.2(5) . . . . ?
Cu1B P2 C81 C86 -164.0(4) . . . . ?
Cu1A P2 C81 C86 -159.5(4) . . . . ?
C86 C81 C82 C83 -0.7(11) . . . . ?
P2 C81 C82 C83 179.8(7) . . . . ?
C81 C82 C83 C84 -1.5(14) . . . . ?
C82 C83 C84 C85 3.5(15) . . . . ?
C83 C84 C85 C86 -3.2(13) . . . . ?
C84 C85 C86 C81 0.9(11) . . . . ?
C82 C81 C86 C85 1.0(9) . . . . ?
P2 C81 C86 C85 -179.6(5) . . . . ?
Cu1B O11B C12B C13B 12(3) . . . . ?
Cu1B O11B C12B C21B -167.2(8) . . . . ?
O11B C12B C13B C14B -4(3) . . . . ?
C21B C12B C13B C14B 174.3(15) . . . . ?
C12B C13B C14B S15B 4(3) . . . . ?
C12B C13B C14B S16B 177.8(17) . . . . ?
C13B C14B S15B Cu1B -8.0(17) . . . . ?
S16B C14B S15B Cu1B 178.6(7) . . . . ?
C13B C14B S16B C17B 176.9(12) . . . . ?
S15B C14B S16B C17B -8.6(12) . . . . ?
O11B C12B C21B C26B -32(2) . . . . ?
C13B C12B C21B C26B 149.2(16) . . . . ?
O11B C12B C21B C22B 146.2(15) . . . . ?
C13B C12B C21B C22B -33(2) . . . . ?
C22B C21B C26B C25B 0(2) . . . . ?
C12B C21B C26B C25B 178.5(15) . . . . ?
C21B C26B C25B C24B 4(3) . . . . ?
C26B C25B C24B N23B -8(3) . . . . ?
C25B C24B N23B C22B 7(2) . . . . ?
C26B C21B C22B N23B -1(2) . . . . ?
C12B C21B C22B N23B -179.7(15) . . . . ?
C24B N23B C22B C21B -2(2) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.072



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1510265'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H37 Cu O2 P2 S2'
_chemical_formula_weight         787.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   8.9785(6)
_cell_length_b                   18.6193(11)
_cell_length_c                   23.3402(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.175(6)
_cell_angle_gamma                90
_cell_volume                     3871.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22471
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.791

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  1.000




_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            22914
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8824
_reflns_number_gt                6162
_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'


_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)+(0.1617P)²+57.0960P] 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         8824
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1082
_refine_ls_wR_factor_ref         0.3393
_refine_ls_wR_factor_gt          0.3092
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.56411(11) 0.78279(6) 0.81733(4) 0.0192(3) Uani 1 1 d . . . . .
P1 P 0.4747(2) 0.67823(12) 0.84848(9) 0.0193(5) Uani 1 1 d . . . . .
P2 P 0.5592(2) 0.87355(12) 0.88135(9) 0.0180(4) Uani 1 1 d . . . . .
O11 O 0.4439(7) 0.8191(4) 0.7419(2) 0.0237(13) Uani 1 1 d . . . . .
C12 C 0.4894(10) 0.8282(5) 0.6941(4) 0.0205(16) Uani 1 1 d . . . . .
C13 C 0.6334(10) 0.8124(5) 0.6779(4) 0.0253(19) Uani 1 1 d . . . . .
H13 H 0.642918 0.818580 0.638970 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7623(9) 0.7888(4) 0.7125(4) 0.0208(16) Uani 1 1 d . . . . .
S15 S 0.7873(2) 0.76403(13) 0.78276(10) 0.0265(5) Uani 1 1 d . . . . .
S16 S 0.9166(3) 0.78522(15) 0.67268(11) 0.0326(6) Uani 1 1 d . . . . .
C17 C 1.0685(12) 0.7513(7) 0.7225(5) 0.043(3) Uani 1 1 d . . . . .
H77A H 1.044847 0.703596 0.734202 0.064 Uiso 1 1 calc R U . . .
H77B H 1.083462 0.781931 0.755781 0.064 Uiso 1 1 calc R U . . .
H77C H 1.158416 0.750065 0.704185 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3811(10) 0.8609(5) 0.6488(4) 0.0217(17) Uani 1 1 d . . . . .
C22 C 0.2459(10) 0.8936(6) 0.6524(4) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.198132 0.899167 0.685262 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1933(12) 0.9174(6) 0.5950(5) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.104506 0.941939 0.583326 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2939(12) 0.8979(6) 0.5622(5) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.286112 0.906733 0.522715 0.046 Uiso 1 1 calc R U . . .
O25 O 0.4123(8) 0.8630(4) 0.5929(3) 0.0296(14) Uani 1 1 d . . . . .
C31 C 0.3682(10) 0.6816(5) 0.9099(4) 0.0241(18) Uani 1 1 d . . . . .
C32 C 0.2397(11) 0.7250(5) 0.9044(4) 0.0284(19) Uani 1 1 d . . . . .
H32 H 0.209753 0.747999 0.869505 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1569(12) 0.7342(6) 0.9499(5) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.071957 0.763226 0.945012 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1972(13) 0.7015(7) 1.0019(5) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.141499 0.708193 1.032437 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3252(14) 0.6573(7) 1.0079(5) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.354728 0.634248 1.042829 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4077(12) 0.6480(6) 0.9620(5) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.491604 0.618319 0.966560 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6218(10) 0.6129(5) 0.8692(4) 0.0257(18) Uani 1 1 d . . . . .
C42 C 0.7623(10) 0.6372(5) 0.8948(4) 0.030(2) Uani 1 1 d . . . . .
H42 H 0.776510 0.685692 0.903271 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8809(11) 0.5893(6) 0.9077(5) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.973650 0.605862 0.924741 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8612(14) 0.5180(7) 0.8952(5) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.940452 0.486128 0.904259 0.057 Uiso 1 1 calc R U . . .
C45 C 0.7254(14) 0.4929(6) 0.8694(5) 0.044(3) Uani 1 1 d . . . . .
H45 H 0.713428 0.444270 0.860931 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6048(12) 0.5401(5) 0.8559(5) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.513301 0.522938 0.838013 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3480(10) 0.6304(5) 0.7944(4) 0.0244(18) Uani 1 1 d . . . . .
C52 C 0.3783(11) 0.6335(5) 0.7378(4) 0.029(2) Uani 1 1 d . . . . .
H52 H 0.459461 0.660486 0.728844 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2905(13) 0.5974(6) 0.6945(5) 0.039(2) Uani 1 1 d . . . . .
H53 H 0.313259 0.599089 0.656738 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1661(14) 0.5580(6) 0.7080(5) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.104894 0.534127 0.678963 0.050 Uiso 1 1 calc R U . . .
C55 C 0.1350(13) 0.5546(6) 0.7635(5) 0.043(3) Uani 1 1 d . . . . .
H55 H 0.053334 0.527899 0.772291 0.051 Uiso 1 1 calc R U . . .
C56 C 0.2245(11) 0.5908(5) 0.8071(4) 0.031(2) Uani 1 1 d . . . . .
H56 H 0.201896 0.588624 0.844839 0.037 Uiso 1 1 calc R U . . .
C61 C 0.6475(11) 0.8522(5) 0.9541(4) 0.0242(18) Uani 1 1 d . . . . .
C62 C 0.7995(11) 0.8585(6) 0.9681(4) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.857018 0.879346 0.942114 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8682(13) 0.8338(7) 1.0213(5) 0.043(3) Uani 1 1 d . . . . .
H63 H 0.971608 0.838777 1.030130 0.051 Uiso 1 1 calc R U . . .
C64 C 0.7898(15) 0.8030(7) 1.0603(5) 0.045(3) Uani 1 1 d . . . . .
H64 H 0.838378 0.786788 1.095429 0.054 Uiso 1 1 calc R U . . .
C65 C 0.6373(17) 0.7958(7) 1.0474(5) 0.051(3) Uani 1 1 d . . . . .
H65 H 0.581905 0.775209 1.074217 0.061 Uiso 1 1 calc R U . . .
C66 C 0.5641(13) 0.8192(6) 0.9939(4) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.461021 0.812992 0.984900 0.045 Uiso 1 1 calc R U . . .
C71 C 0.3709(10) 0.9048(5) 0.8889(4) 0.0243(18) Uani 1 1 d . . . . .
C72 C 0.3347(11) 0.9428(6) 0.9367(5) 0.036(2) Uani 1 1 d . . . . .
H72 H 0.408025 0.951106 0.967802 0.044 Uiso 1 1 calc R U . . .
C73 C 0.1901(12) 0.9683(7) 0.9381(5) 0.041(3) Uani 1 1 d . . . . .
H73 H 0.167203 0.993547 0.970264 0.050 Uiso 1 1 calc R U . . .
C74 C 0.0790(10) 0.9564(5) 0.8921(5) 0.031(2) Uani 1 1 d . . . . .
H74 H -0.017641 0.973888 0.893121 0.037 Uiso 1 1 calc R U . . .
C75 C 0.1139(11) 0.9181(6) 0.8443(5) 0.032(2) Uani 1 1 d . . . . .
H75 H 0.040282 0.909641 0.813355 0.039 Uiso 1 1 calc R U . . .
C76 C 0.2597(10) 0.8922(5) 0.8429(4) 0.0256(18) Uani 1 1 d . . . . .
H76 H 0.282459 0.866380 0.811021 0.031 Uiso 1 1 calc R U . . .
C81 C 0.6512(9) 0.9579(5) 0.8657(4) 0.0203(16) Uani 1 1 d . . . . .
C82 C 0.6982(10) 0.9672(5) 0.8111(4) 0.0255(18) Uani 1 1 d . . . . .
H82 H 0.691111 0.929261 0.784908 0.031 Uiso 1 1 calc R U . . .
C83 C 0.7559(12) 1.0334(6) 0.7958(5) 0.036(2) Uani 1 1 d . . . . .
H83 H 0.787857 1.039082 0.759707 0.043 Uiso 1 1 calc R U . . .
C84 C 0.7656(11) 1.0903(6) 0.8340(5) 0.036(2) Uani 1 1 d . . . . .
H84 H 0.802666 1.134323 0.823343 0.044 Uiso 1 1 calc R U . . .
C85 C 0.7199(12) 1.0817(5) 0.8882(5) 0.035(2) Uani 1 1 d . . . . .
H85 H 0.727080 1.119863 0.914070 0.042 Uiso 1 1 calc R U . . .
C86 C 0.6635(11) 1.0159(5) 0.9038(4) 0.0280(19) Uani 1 1 d . . . . .
H86 H 0.633456 1.010573 0.940282 0.034 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 O11 2.061(6) . ?
Cu1 P2 2.260(2) . ?
Cu1 P1 2.260(2) . ?
Cu1 S15 2.278(2) . ?
P1 C41 1.816(10) . ?
P1 C31 1.822(9) . ?
P1 C51 1.823(9) . ?
P2 C71 1.818(9) . ?
P2 C61 1.826(9) . ?
P2 C81 1.832(9) . ?
O11 C12 1.245(10) . ?
C12 C13 1.423(12) . ?
C12 C21 1.475(12) . ?
C13 C14 1.397(12) . ?
C13 H13 0.9300 . ?
C14 S15 1.692(9) . ?
C14 S16 1.763(9) . ?
S16 C17 1.793(11) . ?
C17 H77A 0.9600 . ?
C17 H77B 0.9600 . ?
C17 H77C 0.9600 . ?
C21 C22 1.370(13) . ?
C21 O25 1.370(10) . ?
C22 C23 1.435(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.306(16) . ?
C23 H23 0.9300 . ?
C24 O25 1.369(12) . ?
C24 H24 0.9300 . ?
C31 C36 1.373(13) . ?
C31 C32 1.401(13) . ?
C32 C33 1.381(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.405(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.395(14) . ?
C41 C42 1.402(13) . ?
C42 C43 1.392(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(18) . ?
C44 H44 0.9300 . ?
C45 C46 1.400(15) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.382(13) . ?
C51 C56 1.394(13) . ?
C52 C53 1.377(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.405(17) . ?
C53 H53 0.9300 . ?
C54 C55 1.359(17) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(14) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.368(13) . ?
C61 C66 1.405(13) . ?
C62 C63 1.393(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.347(18) . ?
C63 H63 0.9300 . ?
C64 C65 1.371(19) . ?
C64 H64 0.9300 . ?
C65 C66 1.406(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.391(13) . ?
C71 C72 1.393(13) . ?
C72 C73 1.387(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.390(15) . ?
C73 H73 0.9300 . ?
C74 C75 1.391(14) . ?
C74 H74 0.9300 . ?
C75 C76 1.399(13) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.395(13) . ?
C81 C82 1.403(12) . ?
C82 C83 1.400(14) . ?
C82 H82 0.9300 . ?
C83 C84 1.379(16) . ?
C83 H83 0.9300 . ?
C84 C85 1.387(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.391(14) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 P2 105.58(19) . . ?
O11 Cu1 P1 112.8(2) . . ?
P2 Cu1 P1 113.23(9) . . ?
O11 Cu1 S15 97.89(18) . . ?
P2 Cu1 S15 116.06(9) . . ?
P1 Cu1 S15 110.20(9) . . ?
C41 P1 C31 104.4(4) . . ?
C41 P1 C51 103.1(4) . . ?
C31 P1 C51 102.7(4) . . ?
C41 P1 Cu1 112.7(3) . . ?
C31 P1 Cu1 117.8(3) . . ?
C51 P1 Cu1 114.5(3) . . ?
C71 P2 C61 106.3(4) . . ?
C71 P2 C81 101.1(4) . . ?
C61 P2 C81 102.6(4) . . ?
C71 P2 Cu1 113.5(3) . . ?
C61 P2 Cu1 114.2(3) . . ?
C81 P2 Cu1 117.6(3) . . ?
C12 O11 Cu1 127.9(6) . . ?
O11 C12 C13 128.4(8) . . ?
O11 C12 C21 115.9(8) . . ?
C13 C12 C21 115.7(8) . . ?
C14 C13 C12 128.8(8) . . ?
C14 C13 H13 115.6 . . ?
C12 C13 H13 115.6 . . ?
C13 C14 S15 130.2(7) . . ?
C13 C14 S16 110.9(6) . . ?
S15 C14 S16 118.9(5) . . ?
C14 S15 Cu1 106.6(3) . . ?
C14 S16 C17 104.8(5) . . ?
S16 C17 H77A 109.5 . . ?
S16 C17 H77B 109.5 . . ?
H77A C17 H77B 109.5 . . ?
S16 C17 H77C 109.5 . . ?
H77A C17 H77C 109.5 . . ?
H77B C17 H77C 109.5 . . ?
C22 C21 O25 109.5(8) . . ?
C22 C21 C12 130.5(8) . . ?
O25 C21 C12 120.0(8) . . ?
C21 C22 C23 105.7(9) . . ?
C21 C22 H22 127.1 . . ?
C23 C22 H22 127.1 . . ?
C24 C23 C22 106.9(10) . . ?
C24 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
C23 C24 O25 112.0(9) . . ?
C23 C24 H24 124.0 . . ?
O25 C24 H24 124.0 . . ?
C24 O25 C21 105.9(8) . . ?
C36 C31 C32 117.6(8) . . ?
C36 C31 P1 125.3(8) . . ?
C32 C31 P1 117.0(7) . . ?
C33 C32 C31 121.1(9) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.3(10) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 118.2(10) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31 C36 C35 121.5(10) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C46 C41 C42 118.4(9) . . ?
C46 C41 P1 122.4(7) . . ?
C42 C41 P1 118.9(7) . . ?
C43 C42 C41 120.6(10) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.1(10) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.6(10) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.3(11) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.0(10) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 C56 118.8(9) . . ?
C52 C51 P1 117.5(7) . . ?
C56 C51 P1 123.7(7) . . ?
C53 C52 C51 121.2(10) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.3(10) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 120.1(10) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.4(11) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.2(10) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 C66 118.5(9) . . ?
C62 C61 P2 120.5(7) . . ?
C66 C61 P2 120.3(7) . . ?
C61 C62 C63 120.2(10) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 122.1(11) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C63 C64 C65 119.0(10) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C64 C65 C66 120.5(11) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 119.6(11) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C76 C71 C72 119.1(8) . . ?
C76 C71 P2 117.3(7) . . ?
C72 C71 P2 123.5(7) . . ?
C73 C72 C71 120.4(10) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.7(10) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 119.3(9) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 120.0(9) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.5(9) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C86 C81 C82 118.4(8) . . ?
C86 C81 P2 122.6(7) . . ?
C82 C81 P2 118.7(7) . . ?
C83 C82 C81 120.1(9) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 120.5(9) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.9(9) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.0(10) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 121.1(9) . . ?
C85 C86 H86 119.4 . . ?
C81 C86 H86 119.4 . . ?

_refine_diff_density_max         3.079
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.205



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1562997'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H39 Cu O P2 S2'
_chemical_formula_weight         797.37

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'
O O 0.0106 0.0060 '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'

_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                   10.8413(8)
_cell_length_b                   21.3325(8)
_cell_length_c                   17.2051(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.112(6)
_cell_angle_gamma                90
_cell_volume                     3917.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15262
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            13541
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.386
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7512
_reflns_number_gt                5934
_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0074P)²+7.2926P] 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         7512
_refine_ls_number_parameters     586
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.237
_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
Cu1A Cu 0.0485(3) 0.70880(16) 0.27281(16) 0.0235(5) Uani 0.533(3) 1 d . . P A 1
P1 P 0.06772(11) 0.61116(5) 0.23764(7) 0.0258(3) Uani 1 1 d . . . . .
P2 P -0.07813(11) 0.73362(5) 0.36222(7) 0.0261(3) Uani 1 1 d . . . . .
O11A O 0.2146(6) 0.7516(3) 0.3191(4) 0.0319(15) Uani 0.533(3) 1 d D . P A 1
C12A C 0.2514(9) 0.8052(5) 0.3020(6) 0.031(2) Uani 0.533(3) 1 d D . P A 1
C13A C 0.1951(12) 0.8439(6) 0.2389(10) 0.036(3) Uani 0.533(3) 1 d D . P A 1
H13A H 0.227425 0.884296 0.239162 0.043 Uiso 0.533(3) 1 calc R U P A 1
C14A C 0.1005(12) 0.8308(5) 0.1776(7) 0.035(3) Uani 0.533(3) 1 d D . P A 1
S15A S 0.0131(3) 0.76593(11) 0.15738(15) 0.0334(7) Uani 0.533(3) 1 d D . P A 1
S16A S 0.0772(4) 0.8930(2) 0.1079(3) 0.0900(16) Uani 0.533(3) 1 d D . P A 1
C17A C -0.0489(15) 0.8676(8) 0.0333(8) 0.098(6) Uani 0.533(3) 1 d D . P A 1
H17A H -0.026441 0.828923 0.010866 0.148 Uiso 0.533(3) 1 calc R U P A 1
H17B H -0.065553 0.898872 -0.007303 0.148 Uiso 0.533(3) 1 calc R U P A 1
H17C H -0.122525 0.861289 0.056264 0.148 Uiso 0.533(3) 1 calc R U P A 1
C21A C 0.3699(5) 0.8286(3) 0.3535(3) 0.0300(16) Uani 0.533(3) 1 d DG . P A 1
C22A C 0.3973(5) 0.8068(3) 0.4308(3) 0.038(2) Uani 0.533(3) 1 d DG . P A 1
H22A H 0.342529 0.779457 0.449559 0.046 Uiso 0.533(3) 1 calc R U P A 1
C23A C 0.5065(6) 0.8259(3) 0.4799(3) 0.041(2) Uani 0.533(3) 1 d DG . P A 1
H23A H 0.524842 0.811330 0.531620 0.049 Uiso 0.533(3) 1 calc R U P A 1
C24A C 0.5883(5) 0.8668(3) 0.4519(3) 0.039(2) Uani 0.533(3) 1 d DG . P A 1
H24A H 0.661408 0.879605 0.484764 0.046 Uiso 0.533(3) 1 calc R U P A 1
C25A C 0.5609(5) 0.8886(3) 0.3746(4) 0.038(2) Uani 0.533(3) 1 d DG . P A 1
H25A H 0.615663 0.916007 0.355848 0.046 Uiso 0.533(3) 1 calc R U P A 1
C26A C 0.4517(6) 0.8695(3) 0.3255(3) 0.033(2) Uani 0.533(3) 1 d DG . P A 1
H26A H 0.433350 0.884135 0.273785 0.040 Uiso 0.533(3) 1 calc R U P A 1
C31 C -0.0614(4) 0.5947(2) 0.1565(2) 0.0281(10) Uani 1 1 d . . . . .
C32 C -0.0569(4) 0.5481(2) 0.0996(3) 0.0351(11) Uani 1 1 d . . . . .
H32 H 0.013368 0.522441 0.103470 0.042 Uiso 1 1 calc R U . . .
C33 C -0.1561(5) 0.5398(3) 0.0379(3) 0.0429(13) Uani 1 1 d . . . . .
H33 H -0.152359 0.508489 0.000802 0.052 Uiso 1 1 calc R U . . .
C34 C -0.2597(5) 0.5775(3) 0.0310(3) 0.0455(14) Uani 1 1 d . . . . .
H34 H -0.325262 0.572162 -0.011200 0.055 Uiso 1 1 calc R U . . .
C35 C -0.2670(5) 0.6233(3) 0.0863(3) 0.0464(14) Uani 1 1 d . . . . .
H35 H -0.337850 0.648453 0.082108 0.056 Uiso 1 1 calc R U . . .
C36 C -0.1679(5) 0.6315(2) 0.1482(3) 0.0397(12) Uani 1 1 d . . . . .
H36 H -0.173129 0.662688 0.185245 0.048 Uiso 1 1 calc R U . . .
C41 C 0.2055(4) 0.5885(2) 0.1960(2) 0.0258(10) Uani 1 1 d . . . . .
C42 C 0.2503(4) 0.5272(2) 0.1969(3) 0.0319(11) Uani 1 1 d . . . . .
H42 H 0.210162 0.495624 0.220265 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3538(4) 0.5127(2) 0.1632(3) 0.0356(11) Uani 1 1 d . . . . .
H43 H 0.382530 0.471578 0.163896 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4144(5) 0.5593(2) 0.1286(3) 0.0380(12) Uani 1 1 d . . . . .
H44 H 0.483613 0.549369 0.105812 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3727(5) 0.6202(2) 0.1279(3) 0.0400(12) Uani 1 1 d . . . . .
H45 H 0.414167 0.651527 0.105011 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2687(4) 0.6351(2) 0.1613(2) 0.0332(11) Uani 1 1 d . . . . .
H46 H 0.240863 0.676346 0.160675 0.040 Uiso 1 1 calc R U . . .
C51 C 0.0630(4) 0.5493(2) 0.3105(2) 0.0267(10) Uani 1 1 d . . . . .
C52 C 0.1416(5) 0.5553(3) 0.3820(3) 0.0428(13) Uani 1 1 d . . . . .
H52 H 0.193034 0.590335 0.391735 0.051 Uiso 1 1 calc R U . . .
C53 C 0.1452(6) 0.5100(3) 0.4396(3) 0.0568(16) Uani 1 1 d . . . . .
H53 H 0.199885 0.514276 0.487402 0.068 Uiso 1 1 calc R U . . .
C54 C 0.0683(6) 0.4588(3) 0.4263(3) 0.0547(16) Uani 1 1 d . . . . .
H54 H 0.071538 0.427895 0.464712 0.066 Uiso 1 1 calc R U . . .
C55 C -0.0123(6) 0.4533(3) 0.3572(3) 0.0585(17) Uani 1 1 d . . . . .
H55 H -0.066369 0.419189 0.349084 0.070 Uiso 1 1 calc R U . . .
C56 C -0.0155(5) 0.4978(2) 0.2985(3) 0.0441(13) Uani 1 1 d . . . . .
H56 H -0.070356 0.493007 0.250840 0.053 Uiso 1 1 calc R U . . .
C61 C -0.2267(4) 0.6907(2) 0.3441(2) 0.0289(10) Uani 1 1 d . . . . .
C62 C -0.3434(5) 0.7184(2) 0.3257(3) 0.0406(12) Uani 1 1 d . . . . .
H62 H -0.350008 0.761836 0.322091 0.049 Uiso 1 1 calc R U . . .
C63 C -0.4500(5) 0.6819(3) 0.3126(3) 0.0574(16) Uani 1 1 d . . . . .
H63 H -0.528209 0.700867 0.300006 0.069 Uiso 1 1 calc R U . . .
C64 C -0.4413(5) 0.6178(3) 0.3180(3) 0.0517(15) Uani 1 1 d . . . . .
H64 H -0.513691 0.593609 0.308835 0.062 Uiso 1 1 calc R U . . .
C65 C -0.3269(5) 0.5894(2) 0.3367(3) 0.0437(13) Uani 1 1 d . . . . .
H65 H -0.321482 0.545931 0.340046 0.052 Uiso 1 1 calc R U . . .
C66 C -0.2187(5) 0.6257(2) 0.3506(3) 0.0400(13) Uani 1 1 d . . . . .
H66 H -0.140929 0.606503 0.364346 0.048 Uiso 1 1 calc R U . . .
C71 C -0.1194(4) 0.8163(2) 0.3520(2) 0.0261(10) Uani 1 1 d . . . . .
C72 C -0.1540(5) 0.8411(2) 0.2768(3) 0.0389(12) Uani 1 1 d . . . . .
H72 H -0.161872 0.814334 0.233484 0.047 Uiso 1 1 calc R U . . .
C73 C -0.1769(5) 0.9043(2) 0.2644(3) 0.0475(14) Uani 1 1 d . . . . .
H73 H -0.199750 0.919634 0.213294 0.057 Uiso 1 1 calc R U . . .
C74 C -0.1658(6) 0.9443(3) 0.3276(3) 0.0580(16) Uani 1 1 d . . . . .
H74 H -0.183076 0.986738 0.319800 0.070 Uiso 1 1 calc R U . . .
C75 C -0.1291(6) 0.9211(3) 0.4021(3) 0.0626(18) Uani 1 1 d . . . . .
H75 H -0.118766 0.948364 0.444910 0.075 Uiso 1 1 calc R U . . .
C76 C -0.1072(5) 0.8581(2) 0.4147(3) 0.0455(14) Uani 1 1 d . . . . .
H76 H -0.083854 0.843257 0.465985 0.055 Uiso 1 1 calc R U . . .
C81 C -0.0315(5) 0.7229(2) 0.4683(3) 0.0326(11) Uani 1 1 d . . . . .
C82 C 0.0947(6) 0.7205(3) 0.5001(4) 0.0591(17) Uani 1 1 d . . . . .
H82 H 0.153863 0.723631 0.467163 0.071 Uiso 1 1 calc R U . . .
C83 C 0.1335(8) 0.7137(3) 0.5798(5) 0.090(3) Uani 1 1 d . . . . .
H83 H 0.218613 0.711533 0.600363 0.108 Uiso 1 1 calc R U . . .
C84 C 0.0487(9) 0.7102(3) 0.6291(4) 0.086(3) Uani 1 1 d . . . . .
H84 H 0.076232 0.706367 0.683226 0.103 Uiso 1 1 calc R U . . .
C85 C -0.0769(8) 0.7121(3) 0.5996(3) 0.066(2) Uani 1 1 d . . . . .
H85 H -0.134573 0.709102 0.633609 0.079 Uiso 1 1 calc R U . . .
C86 C -0.1184(6) 0.7186(2) 0.5187(3) 0.0437(13) Uani 1 1 d . . . . .
H86 H -0.203758 0.719970 0.498471 0.052 Uiso 1 1 calc R U . . .
Cu1B Cu 0.0818(3) 0.71014(19) 0.29639(19) 0.0274(6) Uani 0.467(3) 1 d . . P A 2
O11B O 0.0652(7) 0.7709(3) 0.2027(4) 0.0298(15) Uani 0.467(3) 1 d D . P A 2
C12B C 0.1209(15) 0.8218(6) 0.1957(8) 0.031(3) Uani 0.467(3) 1 d D . P A 2
C13B C 0.2292(14) 0.8427(7) 0.2463(11) 0.034(3) Uani 0.467(3) 1 d D . P A 2
H13B H 0.259886 0.881205 0.232750 0.041 Uiso 0.467(3) 1 calc R U P A 2
C14B C 0.2965(10) 0.8154(5) 0.3123(7) 0.028(2) Uani 0.467(3) 1 d D . P A 2
S15B S 0.2692(3) 0.74855(13) 0.3582(2) 0.0361(8) Uani 0.467(3) 1 d D . P A 2
S16B S 0.4348(3) 0.85908(17) 0.3490(2) 0.0431(10) Uani 0.467(3) 1 d D . P A 2
C17B C 0.5004(12) 0.8239(6) 0.4409(6) 0.049(3) Uani 0.467(3) 1 d D . P A 2
H17D H 0.521284 0.781041 0.432290 0.073 Uiso 0.467(3) 1 calc R U P A 2
H17E H 0.440645 0.825527 0.475881 0.073 Uiso 0.467(3) 1 calc R U P A 2
H17F H 0.574763 0.846270 0.463908 0.073 Uiso 0.467(3) 1 calc R U P A 2
C21B C 0.0640(9) 0.8618(5) 0.1280(6) 0.0299(19) Uani 0.467(3) 1 d D . P A 2
C22B C 0.0002(11) 0.8349(5) 0.0607(6) 0.044(3) Uani 0.467(3) 1 d D . P A 2
H22B H -0.010275 0.791641 0.058922 0.053 Uiso 0.467(3) 1 calc R U P A 2
C23B C -0.0496(14) 0.8702(5) -0.0051(7) 0.049(3) Uani 0.467(3) 1 d D . P A 2
H23B H -0.089749 0.850232 -0.050629 0.059 Uiso 0.467(3) 1 calc R U P A 2
C24B C -0.0402(11) 0.9345(5) -0.0036(6) 0.045(3) Uani 0.467(3) 1 d D . P A 2
H24B H -0.074992 0.958067 -0.047473 0.054 Uiso 0.467(3) 1 calc R U P A 2
C25B C 0.0212(11) 0.9633(5) 0.0633(6) 0.052(3) Uani 0.467(3) 1 d D . P A 2
H25B H 0.025643 1.006796 0.065841 0.062 Uiso 0.467(3) 1 calc R U P A 2
C26B C 0.0772(13) 0.9272(5) 0.1279(6) 0.043(3) Uani 0.467(3) 1 d D . P A 2
H26B H 0.123856 0.946970 0.171606 0.051 Uiso 0.467(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
Cu1A O11A 2.050(7) . ?
Cu1A P1 2.189(4) . ?
Cu1A P2 2.296(4) . ?
Cu1A S15A 2.304(4) . ?
P1 C51 1.827(4) . ?
P1 C31 1.829(5) . ?
P1 C41 1.831(4) . ?
P1 Cu1B 2.334(4) . ?
P2 C81 1.820(4) . ?
P2 C71 1.821(4) . ?
P2 C61 1.831(5) . ?
P2 Cu1B 2.286(4) . ?
O11A C12A 1.264(11) . ?
C12A C13A 1.414(14) . ?
C12A C21A 1.512(10) . ?
C13A C14A 1.364(15) . ?
C13A H13A 0.9300 . ?
C14A S15A 1.679(11) . ?
C14A S16A 1.778(9) . ?
S16A C17A 1.788(10) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31 C36 1.382(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.394(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.377(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.375(6) . ?
C51 C56 1.383(6) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.369(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.351(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.382(6) . ?
C61 C66 1.393(6) . ?
C62 C63 1.379(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.367(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.386(6) . ?
C71 C72 1.388(6) . ?
C72 C73 1.381(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.371(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.366(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.376(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.383(7) . ?
C81 C86 1.391(7) . ?
C82 C83 1.369(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.357(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.368(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.393(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
Cu1B O11B 2.052(7) . ?
Cu1B S15B 2.275(4) . ?
O11B C12B 1.259(13) . ?
C12B C13B 1.406(15) . ?
C12B C21B 1.488(14) . ?
C13B C14B 1.368(15) . ?
C13B H13B 0.9300 . ?
C14B S15B 1.681(10) . ?
C14B S16B 1.784(10) . ?
S16B C17B 1.781(10) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C21B C22B 1.366(12) . ?
C21B C26B 1.403(14) . ?
C22B C23B 1.388(12) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.374(13) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.371(12) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.399(12) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11A Cu1A P1 114.3(2) . . ?
O11A Cu1A P2 103.0(2) . . ?
P1 Cu1A P2 120.11(15) . . ?
O11A Cu1A S15A 95.8(2) . . ?
P1 Cu1A S15A 105.94(13) . . ?
P2 Cu1A S15A 115.25(16) . . ?
C51 P1 C31 106.0(2) . . ?
C51 P1 C41 101.55(19) . . ?
C31 P1 C41 102.60(19) . . ?
C51 P1 Cu1A 118.84(16) . . ?
C31 P1 Cu1A 107.23(16) . . ?
C41 P1 Cu1A 118.91(17) . . ?
C51 P1 Cu1B 111.35(17) . . ?
C31 P1 Cu1B 119.14(17) . . ?
C41 P1 Cu1B 114.39(18) . . ?
C81 P2 C71 103.8(2) . . ?
C81 P2 C61 100.9(2) . . ?
C71 P2 C61 105.9(2) . . ?
C81 P2 Cu1B 111.57(19) . . ?
C71 P2 Cu1B 111.08(18) . . ?
C61 P2 Cu1B 121.78(17) . . ?
C81 P2 Cu1A 123.30(18) . . ?
C71 P2 Cu1A 108.96(16) . . ?
C61 P2 Cu1A 112.45(15) . . ?
C12A O11A Cu1A 127.2(7) . . ?
O11A C12A C13A 126.6(9) . . ?
O11A C12A C21A 115.7(8) . . ?
C13A C12A C21A 117.7(8) . . ?
C14A C13A C12A 129.6(10) . . ?
C14A C13A H13A 115.2 . . ?
C12A C13A H13A 115.2 . . ?
C13A C14A S15A 130.5(8) . . ?
C13A C14A S16A 111.5(8) . . ?
S15A C14A S16A 117.9(6) . . ?
C14A S15A Cu1A 104.7(4) . . ?
C14A S16A C17A 104.9(6) . . ?
S16A C17A H17A 109.5 . . ?
S16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
S16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C12A 117.8(5) . . ?
C26A C21A C12A 122.1(5) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 P1 118.9(4) . . ?
C32 C31 P1 123.5(4) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.4(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 121.9(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C42 C41 C46 118.4(4) . . ?
C42 C41 P1 123.4(3) . . ?
C46 C41 P1 118.2(3) . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 P1 117.3(4) . . ?
C56 C51 P1 124.2(4) . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.9(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 119.1(5) . . ?
C62 C61 P2 124.6(4) . . ?
C66 C61 P2 116.4(4) . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.4(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.7(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 120.1(5) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C76 C71 C72 117.0(4) . . ?
C76 C71 P2 124.0(3) . . ?
C72 C71 P2 118.7(3) . . ?
C73 C72 C71 121.8(5) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 119.3(5) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 121.0(5) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 121.0(5) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
C82 C81 C86 118.8(5) . . ?
C82 C81 P2 118.9(4) . . ?
C86 C81 P2 122.3(4) . . ?
C83 C82 C81 120.6(7) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 120.6(7) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 120.4(6) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C84 C85 C86 120.0(6) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 119.6(6) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
O11B Cu1B S15B 95.0(3) . . ?
O11B Cu1B P2 106.3(3) . . ?
S15B Cu1B P2 112.50(16) . . ?
O11B Cu1B P1 104.0(2) . . ?
S15B Cu1B P1 120.88(19) . . ?
P2 Cu1B P1 114.53(17) . . ?
C12B O11B Cu1B 130.0(7) . . ?
O11B C12B C13B 125.3(10) . . ?
O11B C12B C21B 115.5(10) . . ?
C13B C12B C21B 119.3(10) . . ?
C14B C13B C12B 130.1(11) . . ?
C14B C13B H13B 115.0 . . ?
C12B C13B H13B 115.0 . . ?
C13B C14B S15B 129.7(9) . . ?
C13B C14B S16B 111.3(8) . . ?
S15B C14B S16B 118.9(6) . . ?
C14B S15B Cu1B 107.6(4) . . ?
C17B S16B C14B 105.9(6) . . ?
S16B C17B H17D 109.5 . . ?
S16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
S16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22B C21B C26B 117.0(9) . . ?
C22B C21B C12B 120.1(10) . . ?
C26B C21B C12B 122.9(10) . . ?
C21B C22B C23B 122.0(10) . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B H22B 119.0 . . ?
C24B C23B C22B 120.6(11) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B C23B 119.1(10) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C24B C25B C26B 120.0(10) . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C21B 121.2(10) . . ?
C25B C26B H26B 119.4 . . ?
C21B C26B H26B 119.4 . . ?

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
Cu1A O11A C12A C13A -10.2(18) . . . . ?
Cu1A O11A C12A C21A 171.7(6) . . . . ?
O11A C12A C13A C14A -9(3) . . . . ?
C21A C12A C13A C14A 169.4(15) . . . . ?
C12A C13A C14A S15A 3(3) . . . . ?
C12A C13A C14A S16A -173.2(16) . . . . ?
C13A C14A S15A Cu1A 14.5(17) . . . . ?
S16A C14A S15A Cu1A -169.4(8) . . . . ?
C13A C14A S16A C17A -179.8(13) . . . . ?
S15A C14A S16A C17A 3.3(13) . . . . ?
O11A C12A C21A C22A -27.8(13) . . . . ?
C13A C12A C21A C22A 154.0(11) . . . . ?
O11A C12A C21A C26A 150.8(7) . . . . ?
C13A C12A C21A C26A -27.5(14) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C12A C21A C22A C23A 178.6(7) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C12A C21A C26A C25A -178.5(8) . . . . ?
C51 P1 C31 C36 105.5(4) . . . . ?
C41 P1 C31 C36 -148.4(4) . . . . ?
Cu1A P1 C31 C36 -22.4(4) . . . . ?
Cu1B P1 C31 C36 -20.9(4) . . . . ?
C51 P1 C31 C32 -77.2(4) . . . . ?
C41 P1 C31 C32 28.9(4) . . . . ?
Cu1A P1 C31 C32 155.0(4) . . . . ?
Cu1B P1 C31 C32 156.5(4) . . . . ?
C36 C31 C32 C33 0.1(7) . . . . ?
P1 C31 C32 C33 -177.3(4) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C32 C31 C36 C35 -0.2(7) . . . . ?
P1 C31 C36 C35 177.4(4) . . . . ?
C34 C35 C36 C31 -0.4(8) . . . . ?
C51 P1 C41 C42 24.7(4) . . . . ?
C31 P1 C41 C42 -84.8(4) . . . . ?
Cu1A P1 C41 C42 157.1(3) . . . . ?
Cu1B P1 C41 C42 144.7(4) . . . . ?
C51 P1 C41 C46 -155.6(4) . . . . ?
C31 P1 C41 C46 94.9(4) . . . . ?
Cu1A P1 C41 C46 -23.1(4) . . . . ?
Cu1B P1 C41 C46 -35.5(4) . . . . ?
C46 C41 C42 C43 -0.9(7) . . . . ?
P1 C41 C42 C43 178.9(4) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 0.4(8) . . . . ?
C43 C44 C45 C46 -0.6(8) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C42 C41 C46 C45 0.7(7) . . . . ?
P1 C41 C46 C45 -179.1(4) . . . . ?
C31 P1 C51 C52 -172.2(4) . . . . ?
C41 P1 C51 C52 80.9(4) . . . . ?
Cu1A P1 C51 C52 -51.6(4) . . . . ?
Cu1B P1 C51 C52 -41.2(4) . . . . ?
C31 P1 C51 C56 6.8(5) . . . . ?
C41 P1 C51 C56 -100.0(4) . . . . ?
Cu1A P1 C51 C56 127.5(4) . . . . ?
Cu1B P1 C51 C56 137.8(4) . . . . ?
C56 C51 C52 C53 2.1(8) . . . . ?
P1 C51 C52 C53 -178.8(4) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C52 C53 C54 C55 -1.0(9) . . . . ?
C53 C54 C55 C56 2.1(10) . . . . ?
C54 C55 C56 C51 -1.2(9) . . . . ?
C52 C51 C56 C55 -1.0(8) . . . . ?
P1 C51 C56 C55 -180.0(4) . . . . ?
C81 P2 C61 C62 108.6(4) . . . . ?
C71 P2 C61 C62 0.7(4) . . . . ?
Cu1B P2 C61 C62 -127.3(4) . . . . ?
Cu1A P2 C61 C62 -118.2(4) . . . . ?
C81 P2 C61 C66 -70.6(4) . . . . ?
C71 P2 C61 C66 -178.5(3) . . . . ?
Cu1B P2 C61 C66 53.5(4) . . . . ?
Cu1A P2 C61 C66 62.6(4) . . . . ?
C66 C61 C62 C63 -1.2(7) . . . . ?
P2 C61 C62 C63 179.6(4) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C62 C63 C64 C65 0.2(9) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C64 C65 C66 C61 -1.2(7) . . . . ?
C62 C61 C66 C65 1.7(7) . . . . ?
P2 C61 C66 C65 -179.1(4) . . . . ?
C81 P2 C71 C76 3.4(5) . . . . ?
C61 P2 C71 C76 109.2(4) . . . . ?
Cu1B P2 C71 C76 -116.7(4) . . . . ?
Cu1A P2 C71 C76 -129.7(4) . . . . ?
C81 P2 C71 C72 176.9(4) . . . . ?
C61 P2 C71 C72 -77.3(4) . . . . ?
Cu1B P2 C71 C72 56.8(4) . . . . ?
Cu1A P2 C71 C72 43.9(4) . . . . ?
C76 C71 C72 C73 -0.8(8) . . . . ?
P2 C71 C72 C73 -174.8(4) . . . . ?
C71 C72 C73 C74 -0.1(9) . . . . ?
C72 C73 C74 C75 1.6(9) . . . . ?
C73 C74 C75 C76 -2.2(10) . . . . ?
C74 C75 C76 C71 1.2(10) . . . . ?
C72 C71 C76 C75 0.3(8) . . . . ?
P2 C71 C76 C75 173.9(5) . . . . ?
C71 P2 C81 C82 -101.4(4) . . . . ?
C61 P2 C81 C82 149.1(4) . . . . ?
Cu1B P2 C81 C82 18.3(5) . . . . ?
Cu1A P2 C81 C82 22.8(5) . . . . ?
C71 P2 C81 C86 77.0(4) . . . . ?
C61 P2 C81 C86 -32.6(4) . . . . ?
Cu1B P2 C81 C86 -163.3(4) . . . . ?
Cu1A P2 C81 C86 -158.9(3) . . . . ?
C86 C81 C82 C83 0.4(8) . . . . ?
P2 C81 C82 C83 178.7(5) . . . . ?
C81 C82 C83 C84 -1.1(10) . . . . ?
C82 C83 C84 C85 1.3(11) . . . . ?
C83 C84 C85 C86 -0.8(10) . . . . ?
C82 C81 C86 C85 0.1(7) . . . . ?
P2 C81 C86 C85 -178.2(4) . . . . ?
C84 C85 C86 C81 0.1(8) . . . . ?
Cu1B O11B C12B C13B 14(2) . . . . ?
Cu1B O11B C12B C21B -165.1(8) . . . . ?
O11B C12B C13B C14B -1(3) . . . . ?
C21B C12B C13B C14B 178.7(19) . . . . ?
C12B C13B C14B S15B -3(3) . . . . ?
C12B C13B C14B S16B 174.6(17) . . . . ?
C13B C14B S15B Cu1B -4.7(17) . . . . ?
S16B C14B S15B Cu1B 177.8(6) . . . . ?
C13B C14B S16B C17B 172.6(13) . . . . ?
S15B C14B S16B C17B -9.4(10) . . . . ?
O11B C12B C21B C22B -30(2) . . . . ?
C13B C12B C21B C22B 150.5(15) . . . . ?
O11B C12B C21B C26B 152.9(13) . . . . ?
C13B C12B C21B C26B -27(2) . . . . ?
C26B C21B C22B C23B 0.2(19) . . . . ?
C12B C21B C22B C23B -177.1(13) . . . . ?
C21B C22B C23B C24B -2(2) . . . . ?
C22B C23B C24B C25B 1(2) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C24B C25B C26B C21B -5(2) . . . . ?
C22B C21B C26B C25B 3.4(19) . . . . ?
C12B C21B C26B C25B -179.4(13) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1532702'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 Br Cu O P2 S2'
_chemical_formula_weight         876.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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'

_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                   8.9969(4)
_cell_length_b                   18.5997(8)
_cell_length_c                   24.0165(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4018.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17975
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  1.000



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            17975
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11256
_reflns_number_gt                8482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.970

_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0279P)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 2361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11256
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1005
_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 0.18960(8) 0.91308(3) 0.19682(3) 0.01755(16) Uani 1 1 d . . . . .
Br24 Br 0.71849(9) 0.76958(4) 0.48477(3) 0.0435(2) Uani 1 1 d . . . . .
O11 O 0.2952(5) 0.87621(19) 0.26729(17) 0.0229(9) Uani 1 1 d . . . . .
C12 C 0.2479(6) 0.8751(3) 0.3166(3) 0.0184(13) Uani 1 1 d . . . . .
C13 C 0.1037(6) 0.8933(3) 0.3354(3) 0.0199(13) Uani 1 1 d . . . . .
H13 H 0.090844 0.893393 0.373846 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0227(6) 0.9113(3) 0.3040(3) 0.0190(12) Uani 1 1 d . . . . .
S15 S -0.04031(17) 0.92626(9) 0.23544(8) 0.0275(4) Uani 1 1 d . . . . .
S16 S -0.18116(18) 0.91814(9) 0.34715(8) 0.0317(4) Uani 1 1 d . . . . .
C17 C -0.3284(7) 0.9455(3) 0.3010(3) 0.0400(19) Uani 1 1 d . . . . .
H17A H -0.302580 0.990409 0.283777 0.060 Uiso 1 1 calc R U . . .
H17B H -0.418711 0.951184 0.321795 0.060 Uiso 1 1 calc R U . . .
H17C H -0.342268 0.909577 0.272780 0.060 Uiso 1 1 calc R U . . .
P2 P 0.22448(16) 0.83210(7) 0.12844(7) 0.0150(3) Uani 1 1 d . . . . .
P1 P 0.28241(17) 1.02311(7) 0.17194(6) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.3562(6) 0.8495(3) 0.3599(3) 0.0183(13) Uani 1 1 d . . . . .
C22 C 0.4581(7) 0.7965(3) 0.3448(3) 0.0243(14) Uani 1 1 d . . . . .
H22 H 0.455955 0.777610 0.308918 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5630(7) 0.7716(3) 0.3826(3) 0.0306(16) Uani 1 1 d . . . . .
H23 H 0.629272 0.735491 0.372624 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5673(7) 0.8008(3) 0.4346(3) 0.0255(15) Uani 1 1 d . . . . .
C25 C 0.4695(7) 0.8539(3) 0.4510(3) 0.0272(15) Uani 1 1 d . . . . .
H25 H 0.475141 0.873723 0.486523 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3625(7) 0.8771(3) 0.4133(3) 0.0248(15) Uani 1 1 d . . . . .
H26 H 0.293912 0.911792 0.424171 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3899(6) 1.0650(3) 0.2270(3) 0.0174(12) Uani 1 1 d . . . . .
C52 C 0.3344(7) 1.0595(3) 0.2804(3) 0.0234(14) Uani 1 1 d . . . . .
H52 H 0.248425 1.032975 0.286721 0.028 Uiso 1 1 calc R U . . .
C53 C 0.4042(8) 1.0929(3) 0.3248(3) 0.0318(16) Uani 1 1 d . . . . .
H53 H 0.363809 1.089745 0.360312 0.038 Uiso 1 1 calc R U . . .
C54 C 0.5334(8) 1.1306(3) 0.3161(3) 0.0350(18) Uani 1 1 d . . . . .
H54 H 0.582015 1.151990 0.346042 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5910(8) 1.1367(3) 0.2632(3) 0.0344(18) Uani 1 1 d . . . . .
H55 H 0.678334 1.162483 0.257497 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5199(7) 1.1048(3) 0.2182(3) 0.0266(15) Uani 1 1 d . . . . .
H56 H 0.558379 1.109748 0.182459 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1382(6) 1.0896(3) 0.1585(3) 0.0194(12) Uani 1 1 d . . . . .
C42 C 0.1465(6) 1.1605(3) 0.1777(3) 0.0226(14) Uani 1 1 d . . . . .
H42 H 0.227198 1.174924 0.199190 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0362(8) 1.2091(3) 0.1651(3) 0.0315(17) Uani 1 1 d . . . . .
H43 H 0.043783 1.256203 0.177727 0.038 Uiso 1 1 calc R U . . .
C44 C -0.0845(8) 1.1890(3) 0.1341(3) 0.0381(19) Uani 1 1 d . . . . .
H44 H -0.158682 1.222251 0.126096 0.046 Uiso 1 1 calc R U . . .
C45 C -0.0963(8) 1.1190(4) 0.1145(4) 0.044(2) Uani 1 1 d . . . . .
H45 H -0.178040 1.105194 0.093365 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0158(7) 1.0696(3) 0.1269(3) 0.0322(17) Uani 1 1 d . . . . .
H46 H 0.008203 1.022662 0.113913 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4055(6) 1.0313(3) 0.1119(3) 0.0171(12) Uani 1 1 d . . . . .
C32 C 0.3812(7) 1.0757(3) 0.0664(3) 0.0281(15) Uani 1 1 d . . . . .
H32 H 0.297480 1.105026 0.065621 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4793(8) 1.0769(4) 0.0224(3) 0.0367(17) Uani 1 1 d . . . . .
H33 H 0.461299 1.107085 -0.007781 0.044 Uiso 1 1 calc R U . . .
C34 C 0.6037(8) 1.0339(4) 0.0226(3) 0.0386(19) Uani 1 1 d . . . . .
H34 H 0.669366 1.034480 -0.007347 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6298(7) 0.9900(3) 0.0675(3) 0.0353(18) Uani 1 1 d . . . . .
H35 H 0.713869 0.960915 0.067831 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5338(7) 0.9883(3) 0.1118(3) 0.0267(15) Uani 1 1 d . . . . .
H36 H 0.553878 0.958581 0.142008 0.032 Uiso 1 1 calc R U . . .
C61 C 0.4201(6) 0.8058(3) 0.1200(3) 0.0165(12) Uani 1 1 d . . . . .
C62 C 0.5128(6) 0.8155(3) 0.1654(3) 0.0200(13) Uani 1 1 d . . . . .
H62 H 0.477178 0.838037 0.197230 0.024 Uiso 1 1 calc R U . . .
C63 C 0.6581(7) 0.7917(3) 0.1635(3) 0.0256(15) Uani 1 1 d . . . . .
H63 H 0.719998 0.799168 0.193926 0.031 Uiso 1 1 calc R U . . .
C64 C 0.7129(7) 0.7569(3) 0.1167(3) 0.0241(14) Uani 1 1 d . . . . .
H64 H 0.810214 0.740017 0.115940 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6209(6) 0.7477(3) 0.0714(3) 0.0215(14) Uani 1 1 d . . . . .
H65 H 0.657110 0.724493 0.039903 0.026 Uiso 1 1 calc R U . . .
C66 C 0.4752(6) 0.7723(3) 0.0719(3) 0.0200(13) Uani 1 1 d . . . . .
H66 H 0.414905 0.766610 0.040765 0.024 Uiso 1 1 calc R U . . .
C71 C 0.1621(6) 0.8686(3) 0.0618(2) 0.0167(12) Uani 1 1 d . . . . .
C72 C 0.2548(6) 0.9047(3) 0.0257(2) 0.0192(13) Uani 1 1 d . . . . .
H72 H 0.356606 0.905249 0.032474 0.023 Uiso 1 1 calc R U . . .
C73 C 0.1988(8) 0.9404(3) -0.0205(3) 0.0274(14) Uani 1 1 d . . . . .
H73 H 0.262794 0.964713 -0.044318 0.033 Uiso 1 1 calc R U . . .
C74 C 0.0474(7) 0.9396(3) -0.0310(3) 0.0260(15) Uani 1 1 d . . . . .
H74 H 0.009081 0.964105 -0.061558 0.031 Uiso 1 1 calc R U . . .
C75 C -0.0464(7) 0.9020(3) 0.0043(3) 0.0261(15) Uani 1 1 d . . . . .
H75 H -0.147795 0.900320 -0.003185 0.031 Uiso 1 1 calc R U . . .
C76 C 0.0093(7) 0.8674(3) 0.0501(3) 0.0222(14) Uani 1 1 d . . . . .
H76 H -0.054955 0.842809 0.073709 0.027 Uiso 1 1 calc R U . . .
C81 C 0.1334(6) 0.7441(3) 0.1312(3) 0.0146(12) Uani 1 1 d . . . . .
C86 C 0.1236(6) 0.6987(3) 0.0848(3) 0.0214(13) Uani 1 1 d . . . . .
H86 H 0.156894 0.714657 0.050309 0.026 Uiso 1 1 calc R U . . .
C85 C 0.0642(7) 0.6299(3) 0.0900(3) 0.0289(16) Uani 1 1 d . . . . .
H85 H 0.057502 0.600044 0.059052 0.035 Uiso 1 1 calc R U . . .
C84 C 0.0159(7) 0.6063(3) 0.1408(3) 0.0274(16) Uani 1 1 d . . . . .
H84 H -0.022494 0.560068 0.144322 0.033 Uiso 1 1 calc R U . . .
C83 C 0.0234(7) 0.6500(3) 0.1867(3) 0.0264(15) Uani 1 1 d . . . . .
H83 H -0.010240 0.633463 0.220950 0.032 Uiso 1 1 calc R U . . .
C82 C 0.0811(6) 0.7193(3) 0.1820(3) 0.0208(13) Uani 1 1 d . . . . .
H82 H 0.084639 0.748956 0.213152 0.025 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 O11 2.058(4) . ?
Cu1 P2 2.2504(16) . ?
Cu1 S15 2.2801(17) . ?
Cu1 P1 2.2897(15) . ?
Br24 C24 1.908(6) . ?
O11 C12 1.259(7) . ?
C12 C13 1.415(8) . ?
C12 C21 1.501(8) . ?
C13 C14 1.406(8) . ?
C13 H13 0.9300 . ?
C14 S15 1.677(7) . ?
C14 S16 1.767(6) . ?
S16 C17 1.801(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
P2 C71 1.826(6) . ?
P2 C81 1.831(5) . ?
P2 C61 1.838(6) . ?
P1 C51 1.814(6) . ?
P1 C41 1.821(6) . ?
P1 C31 1.824(6) . ?
C21 C26 1.384(9) . ?
C21 C22 1.394(8) . ?
C22 C23 1.390(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(8) . ?
C25 C26 1.391(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C51 C52 1.381(8) . ?
C51 C56 1.400(8) . ?
C52 C53 1.383(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.373(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C41 C46 1.387(8) . ?
C41 C42 1.400(8) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C31 C32 1.388(8) . ?
C31 C36 1.404(8) . ?
C32 C33 1.378(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C61 C62 1.384(8) . ?
C61 C66 1.403(8) . ?
C62 C63 1.380(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.387(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.378(8) . ?
C71 C76 1.403(8) . ?
C72 C73 1.387(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.386(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.385(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.370(8) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.386(8) . ?
C81 C86 1.401(8) . ?
C86 C85 1.393(8) . ?
C86 H86 0.9300 . ?
C85 C84 1.368(9) . ?
C85 H85 0.9300 . ?
C84 C83 1.370(9) . ?
C84 H84 0.9300 . ?
C83 C82 1.393(8) . ?
C83 H83 0.9300 . ?
C82 H82 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 P2 108.23(11) . . ?
O11 Cu1 S15 96.89(13) . . ?
P2 Cu1 S15 119.69(6) . . ?
O11 Cu1 P1 110.13(12) . . ?
P2 Cu1 P1 110.91(6) . . ?
S15 Cu1 P1 109.93(6) . . ?
C12 O11 Cu1 128.6(4) . . ?
O11 C12 C13 127.3(6) . . ?
O11 C12 C21 115.9(5) . . ?
C13 C12 C21 116.8(5) . . ?
C14 C13 C12 128.9(6) . . ?
C14 C13 H13 115.5 . . ?
C12 C13 H13 115.5 . . ?
C13 C14 S15 130.0(5) . . ?
C13 C14 S16 110.8(5) . . ?
S15 C14 S16 119.2(3) . . ?
C14 S15 Cu1 107.2(2) . . ?
C14 S16 C17 104.6(3) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C71 P2 C81 103.1(3) . . ?
C71 P2 C61 107.3(3) . . ?
C81 P2 C61 101.2(2) . . ?
C71 P2 Cu1 110.35(17) . . ?
C81 P2 Cu1 120.6(2) . . ?
C61 P2 Cu1 113.1(2) . . ?
C51 P1 C41 102.6(3) . . ?
C51 P1 C31 102.5(3) . . ?
C41 P1 C31 103.6(3) . . ?
C51 P1 Cu1 112.85(19) . . ?
C41 P1 Cu1 113.17(19) . . ?
C31 P1 Cu1 120.13(18) . . ?
C26 C21 C22 118.5(6) . . ?
C26 C21 C12 123.3(5) . . ?
C22 C21 C12 118.1(6) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.0(6) . . ?
C23 C24 Br24 118.6(5) . . ?
C25 C24 Br24 119.4(5) . . ?
C24 C25 C26 118.5(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 121.1(6) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C52 C51 C56 118.8(6) . . ?
C52 C51 P1 116.9(5) . . ?
C56 C51 P1 124.2(5) . . ?
C51 C52 C53 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.6(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 119.6(7) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C46 C41 C42 118.3(5) . . ?
C46 C41 P1 118.8(4) . . ?
C42 C41 P1 122.9(4) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 120.9(6) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 P1 125.2(5) . . ?
C36 C31 P1 117.0(5) . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 121.1(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120.5(7) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C62 C61 C66 119.5(5) . . ?
C62 C61 P2 117.1(5) . . ?
C66 C61 P2 123.2(5) . . ?
C63 C62 C61 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.9(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 118.9(6) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 121.3(6) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 119.1(6) . . ?
C65 C66 H66 120.4 . . ?
C61 C66 H66 120.4 . . ?
C72 C71 C76 118.3(6) . . ?
C72 C71 P2 123.1(4) . . ?
C76 C71 P2 118.1(5) . . ?
C71 C72 C73 121.1(5) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 119.9(6) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.5(6) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 120.8(6) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C82 C81 C86 118.5(5) . . ?
C82 C81 P2 118.8(4) . . ?
C86 C81 P2 122.5(4) . . ?
C85 C86 C81 120.4(6) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C84 C85 C86 119.8(6) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C84 C83 120.7(5) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C83 C82 120.2(6) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C81 C82 C83 120.3(6) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.107



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1510266'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 Cu O2 P2 S2'
_chemical_formula_weight         827.40

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   9.0195(9)
_cell_length_b                   24.130(3)
_cell_length_c                   18.6511(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4059.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24900
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.758

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1.000



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            24893
_diffrn_reflns_av_unetI/netI     0.1895
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11419
_reflns_number_gt                6610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.972

_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0356P)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 1578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.048(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11419
_refine_ls_number_parameters     489
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.975
_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 0.05914(10) 0.05513(4) 0.83342(5) 0.0234(2) Uani 1 1 d . . . . .
P2 P 0.0224(2) 0.12193(9) 0.91585(10) 0.0209(4) Uani 1 1 d . . . . .
P1 P -0.0346(2) 0.08105(9) 0.72453(10) 0.0225(5) Uani 1 1 d . . . . .
O11 O -0.0426(6) -0.0156(2) 0.8712(3) 0.0268(13) Uani 1 1 d . . . . .
C12 C 0.0054(8) -0.0645(4) 0.8697(4) 0.0225(18) Uani 1 1 d . . . . .
C13 C 0.1512(9) -0.0817(4) 0.8515(4) 0.0271(19) Uani 1 1 d . . . . .
H13 H 0.166977 -0.119791 0.851875 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2767(8) -0.0489(4) 0.8327(4) 0.0267(18) Uani 1 1 d . . . . .
S15 S 0.2917(2) 0.01923(10) 0.81980(12) 0.0331(5) Uani 1 1 d . . . . .
S16 S 0.4353(2) -0.09202(10) 0.82617(12) 0.0375(5) Uani 1 1 d . . . . .
C17 C 0.5800(9) -0.0458(5) 0.8000(5) 0.047(3) Uani 1 1 d . . . . .
H17A H 0.598146 -0.019715 0.837860 0.070 Uiso 1 1 calc R U . . .
H17B H 0.550944 -0.026275 0.757412 0.070 Uiso 1 1 calc R U . . .
H17C H 0.668718 -0.066556 0.790659 0.070 Uiso 1 1 calc R U . . .
C21 C -0.1010(8) -0.1098(4) 0.8899(4) 0.0231(18) Uani 1 1 d . . . . .
C22 C -0.2117(9) -0.0999(4) 0.9412(4) 0.029(2) Uani 1 1 d . . . . .
H22 H -0.216418 -0.065605 0.963882 0.035 Uiso 1 1 calc R U . . .
C23 C -0.3131(10) -0.1401(4) 0.9585(4) 0.035(2) Uani 1 1 d . . . . .
H23 H -0.383238 -0.133173 0.993887 0.042 Uiso 1 1 calc R U . . .
C24 C -0.3127(10) -0.1906(4) 0.9242(4) 0.030(2) Uani 1 1 d . . . . .
C25 C -0.2063(10) -0.2011(4) 0.8728(5) 0.036(2) Uani 1 1 d . . . . .
H25 H -0.204851 -0.234975 0.848891 0.043 Uiso 1 1 calc R U . . .
C26 C -0.1021(10) -0.1611(4) 0.8570(4) 0.034(2) Uani 1 1 d . . . . .
H26 H -0.029760 -0.168958 0.823011 0.041 Uiso 1 1 calc R U . . .
O27 O -0.4139(8) -0.2326(3) 0.9340(3) 0.0463(18) Uani 1 1 d . . . . .
C28 C -0.5316(12) -0.2230(5) 0.9805(5) 0.061(3) Uani 1 1 d . U . . .
H28A H -0.579590 -0.188914 0.967776 0.092 Uiso 1 1 calc R U . . .
H28B H -0.495114 -0.220622 1.028711 0.092 Uiso 1 1 calc R U . . .
H28C H -0.601260 -0.252983 0.976970 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1076(8) 0.0964(3) 0.6574(4) 0.0225(17) Uani 1 1 d . . . . .
C32 C 0.2347(9) 0.1257(4) 0.6770(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.245511 0.137512 0.724123 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3447(10) 0.1375(5) 0.6279(5) 0.045(3) Uani 1 1 d . . . . .
H33 H 0.427331 0.157947 0.641604 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3314(11) 0.1189(5) 0.5590(5) 0.045(3) Uani 1 1 d . . . . .
H34 H 0.405860 0.126477 0.525903 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2087(10) 0.0890(4) 0.5380(5) 0.039(2) Uani 1 1 d . . . . .
H35 H 0.201223 0.076245 0.491023 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0953(9) 0.0777(4) 0.5871(4) 0.031(2) Uani 1 1 d . . . . .
H36 H 0.012180 0.057768 0.572789 0.037 Uiso 1 1 calc R U . . .
C51 C -0.1395(8) 0.0264(3) 0.6816(4) 0.0232(17) Uani 1 1 d . . . . .
C52 C -0.0865(9) -0.0264(4) 0.6869(4) 0.0282(19) Uani 1 1 d . . . . .
H52 H -0.002015 -0.032929 0.714247 0.034 Uiso 1 1 calc R U . . .
C53 C -0.1546(11) -0.0705(4) 0.6529(4) 0.037(2) Uani 1 1 d . . . . .
H53 H -0.114698 -0.105952 0.656418 0.044 Uiso 1 1 calc R U . . .
C54 C -0.2849(11) -0.0614(4) 0.6127(4) 0.040(2) Uani 1 1 d . . . . .
H54 H -0.332336 -0.090741 0.589892 0.048 Uiso 1 1 calc R U . . .
C55 C -0.3404(10) -0.0087(4) 0.6079(4) 0.037(2) Uani 1 1 d . . . . .
H55 H -0.427117 -0.002264 0.582287 0.044 Uiso 1 1 calc R U . . .
C56 C -0.2678(9) 0.0353(4) 0.6411(4) 0.033(2) Uani 1 1 d . . . . .
H56 H -0.305035 0.071034 0.636302 0.040 Uiso 1 1 calc R U . . .
C41 C -0.1586(9) 0.1407(4) 0.7192(4) 0.0265(19) Uani 1 1 d . . . . .
C42 C -0.1305(10) 0.1877(4) 0.6803(4) 0.035(2) Uani 1 1 d . . . . .
H42 H -0.044347 0.189700 0.653035 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2279(12) 0.2328(4) 0.6806(5) 0.045(3) Uani 1 1 d . . . . .
H43 H -0.206018 0.264344 0.653896 0.054 Uiso 1 1 calc R U . . .
C44 C -0.3567(12) 0.2305(5) 0.7205(6) 0.051(3) Uani 1 1 d . . . . .
H44 H -0.422200 0.260219 0.720605 0.061 Uiso 1 1 calc R U . . .
C45 C -0.3873(10) 0.1839(4) 0.7599(5) 0.039(2) Uani 1 1 d . . . . .
H45 H -0.474214 0.182236 0.786652 0.046 Uiso 1 1 calc R U . . .
C46 C -0.2899(9) 0.1391(4) 0.7605(4) 0.0267(19) Uani 1 1 d . . . . .
H46 H -0.311357 0.108039 0.788112 0.032 Uiso 1 1 calc R U . . .
C81 C 0.1124(8) 0.1167(4) 1.0039(4) 0.0227(18) Uani 1 1 d . . . . .
C86 C 0.1229(9) 0.1613(4) 1.0501(4) 0.0278(19) Uani 1 1 d . . . . .
H86 H 0.089334 0.195883 1.035318 0.033 Uiso 1 1 calc R U . . .
C85 C 0.1832(9) 0.1552(4) 1.1189(4) 0.033(2) Uani 1 1 d . . . . .
H85 H 0.189368 0.185225 1.150023 0.039 Uiso 1 1 calc R U . . .
C84 C 0.2336(9) 0.1031(4) 1.1394(4) 0.035(2) Uani 1 1 d . . . . .
H84 H 0.272358 0.098236 1.185206 0.042 Uiso 1 1 calc R U . . .
C83 C 0.2274(9) 0.0587(4) 1.0935(4) 0.032(2) Uani 1 1 d . . . . .
H83 H 0.263566 0.024324 1.107774 0.039 Uiso 1 1 calc R U . . .
C82 C 0.1665(8) 0.0656(4) 1.0254(4) 0.026(2) Uani 1 1 d . . . . .
H82 H 0.162154 0.035601 0.994147 0.031 Uiso 1 1 calc R U . . .
C71 C -0.1721(9) 0.1304(4) 0.9429(4) 0.0224(18) Uani 1 1 d . . . . .
C72 C -0.2278(9) 0.1780(3) 0.9754(4) 0.0237(18) Uani 1 1 d . . . . .
H72 H -0.167869 0.209127 0.980633 0.028 Uiso 1 1 calc R U . . .
C73 C -0.3746(9) 0.1790(4) 1.0001(4) 0.0269(19) Uani 1 1 d . . . . .
H73 H -0.412134 0.210284 1.022848 0.032 Uiso 1 1 calc R U . . .
C74 C -0.4626(9) 0.1328(4) 0.9903(4) 0.031(2) Uani 1 1 d . . . . .
H74 H -0.559196 0.132987 1.007807 0.037 Uiso 1 1 calc R U . . .
C75 C -0.4108(9) 0.0866(4) 0.9554(4) 0.0275(19) Uani 1 1 d . . . . .
H75 H -0.473419 0.056621 0.947220 0.033 Uiso 1 1 calc R U . . .
C76 C -0.2639(9) 0.0848(4) 0.9321(4) 0.029(2) Uani 1 1 d . . . . .
H76 H -0.227498 0.053316 0.909499 0.035 Uiso 1 1 calc R U . . .
C61 C 0.0867(8) 0.1889(3) 0.8833(4) 0.0195(16) Uani 1 1 d . . . . .
C62 C 0.2399(9) 0.1992(4) 0.8841(4) 0.0269(19) Uani 1 1 d . . . . .
H62 H 0.304120 0.174209 0.905839 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2951(9) 0.2471(4) 0.8522(4) 0.0282(19) Uani 1 1 d . . . . .
H63 H 0.396513 0.253874 0.853489 0.034 Uiso 1 1 calc R U . . .
C64 C 0.2033(10) 0.2845(4) 0.8189(4) 0.032(2) Uani 1 1 d . . . . .
H64 H 0.241625 0.316313 0.797593 0.039 Uiso 1 1 calc R U . . .
C65 C 0.0515(10) 0.2737(4) 0.8177(4) 0.0308(19) Uani 1 1 d . . . . .
H65 H -0.011733 0.298743 0.795244 0.037 Uiso 1 1 calc R U . . .
C66 C -0.0068(9) 0.2270(4) 0.8489(4) 0.0258(19) Uani 1 1 d . . . . .
H66 H -0.108476 0.220648 0.847212 0.031 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 O11 2.062(6) . ?
Cu1 P2 2.252(2) . ?
Cu1 S15 2.284(2) . ?
Cu1 P1 2.287(2) . ?
P2 C61 1.821(8) . ?
P2 C71 1.837(8) . ?
P2 C81 1.837(8) . ?
P1 C51 1.811(8) . ?
P1 C41 1.825(9) . ?
P1 C31 1.829(8) . ?
O11 C12 1.256(9) . ?
C12 C13 1.420(10) . ?
C12 C21 1.503(11) . ?
C13 C14 1.424(11) . ?
C13 H13 0.9300 . ?
C14 S15 1.668(9) . ?
C14 S16 1.773(8) . ?
S16 C17 1.785(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C26 1.381(12) . ?
C21 C22 1.404(10) . ?
C22 C23 1.372(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(12) . ?
C23 H23 0.9300 . ?
C24 O27 1.375(10) . ?
C24 C25 1.380(12) . ?
C25 C26 1.379(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O27 C28 1.389(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C36 1.392(10) . ?
C31 C32 1.395(10) . ?
C32 C33 1.380(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C51 C52 1.364(11) . ?
C51 C56 1.398(11) . ?
C52 C53 1.383(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.411(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(12) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C41 C42 1.370(12) . ?
C41 C46 1.413(11) . ?
C42 C43 1.399(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.370(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C81 C86 1.380(11) . ?
C81 C82 1.387(11) . ?
C86 C85 1.401(10) . ?
C86 H86 0.9300 . ?
C85 C84 1.391(12) . ?
C85 H85 0.9300 . ?
C84 C83 1.372(12) . ?
C84 H84 0.9300 . ?
C83 C82 1.394(10) . ?
C83 H83 0.9300 . ?
C82 H82 0.9300 . ?
C71 C76 1.390(12) . ?
C71 C72 1.394(11) . ?
C72 C73 1.402(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.374(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.395(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C61 C62 1.404(11) . ?
C61 C66 1.404(11) . ?
C62 C63 1.391(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.374(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.394(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.373(11) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 P2 107.09(15) . . ?
O11 Cu1 S15 97.63(17) . . ?
P2 Cu1 S15 118.86(9) . . ?
O11 Cu1 P1 111.43(16) . . ?
P2 Cu1 P1 110.86(9) . . ?
S15 Cu1 P1 110.15(8) . . ?
C61 P2 C71 107.3(4) . . ?
C61 P2 C81 102.6(4) . . ?
C71 P2 C81 100.6(3) . . ?
C61 P2 Cu1 111.1(2) . . ?
C71 P2 Cu1 114.0(3) . . ?
C81 P2 Cu1 119.8(3) . . ?
C51 P1 C41 103.3(4) . . ?
C51 P1 C31 102.2(3) . . ?
C41 P1 C31 103.4(4) . . ?
C51 P1 Cu1 112.8(3) . . ?
C41 P1 Cu1 119.4(3) . . ?
C31 P1 Cu1 113.8(3) . . ?
C12 O11 Cu1 128.0(5) . . ?
O11 C12 C13 126.8(8) . . ?
O11 C12 C21 117.2(7) . . ?
C13 C12 C21 116.0(7) . . ?
C12 C13 C14 129.2(8) . . ?
C12 C13 H13 115.4 . . ?
C14 C13 H13 115.4 . . ?
C13 C14 S15 130.4(7) . . ?
C13 C14 S16 109.4(7) . . ?
S15 C14 S16 120.2(5) . . ?
C14 S15 Cu1 106.5(3) . . ?
C14 S16 C17 104.0(5) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 116.7(8) . . ?
C26 C21 C12 123.0(7) . . ?
C22 C21 C12 120.1(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
O27 C24 C23 126.0(9) . . ?
O27 C24 C25 114.8(8) . . ?
C23 C24 C25 119.2(8) . . ?
C26 C25 C24 119.5(9) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 122.6(9) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C24 O27 C28 117.9(8) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 118.4(7) . . ?
C36 C31 P1 121.6(6) . . ?
C32 C31 P1 120.0(6) . . ?
C33 C32 C31 121.5(8) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.5(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.7(9) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.2(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.8(8) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C52 C51 C56 118.3(8) . . ?
C52 C51 P1 117.7(6) . . ?
C56 C51 P1 124.0(7) . . ?
C51 C52 C53 121.9(8) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C54 119.6(9) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 118.9(9) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.5(9) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.8(9) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C42 C41 C46 117.7(8) . . ?
C42 C41 P1 124.7(7) . . ?
C46 C41 P1 117.6(6) . . ?
C41 C42 C43 121.8(9) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 119.9(10) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.5(9) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.9(9) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.2(9) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C86 C81 C82 119.3(7) . . ?
C86 C81 P2 122.4(7) . . ?
C82 C81 P2 118.3(6) . . ?
C81 C86 C85 121.1(8) . . ?
C81 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C84 C85 C86 118.3(8) . . ?
C84 C85 H85 120.9 . . ?
C86 C85 H85 120.9 . . ?
C83 C84 C85 121.4(8) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C84 C83 C82 119.4(9) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C81 C82 C83 120.5(8) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C76 C71 C72 120.0(8) . . ?
C76 C71 P2 116.2(7) . . ?
C72 C71 P2 123.7(6) . . ?
C71 C72 C73 119.8(8) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.1(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C75 C74 C73 121.5(8) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C74 C75 C76 119.7(8) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 119.8(8) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C62 C61 C66 118.6(7) . . ?
C62 C61 P2 117.9(6) . . ?
C66 C61 P2 122.9(6) . . ?
C63 C62 C61 119.7(8) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 121.6(8) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 118.4(8) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C66 C65 C64 121.5(8) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C61 120.1(8) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.110



