# 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 2019

####################################################################### 
# 
# 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 1532147'
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-05-06 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            'C36 H31 Cu Fe O P2 S2'
_chemical_formula_weight         725.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   33.9621(19)
_cell_length_b                   9.8508(5)
_cell_length_c                   19.6801(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6584.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13016
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      27.500

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.899
_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            32415
_diffrn_reflns_av_unetI/netI     0.1870
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.329
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13016
_reflns_number_gt                7857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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 (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0078P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13016
_refine_ls_number_parameters     784
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27631(4) 0.55401(13) -0.04896(8) 0.0298(4) Uani 1 1 d . . . . .
Fe1A Fe 0.48120(5) 0.63009(15) -0.15917(9) 0.0230(4) Uani 1 1 d . . . . .
P1A P 0.29101(10) 0.7744(3) -0.03443(17) 0.0266(8) Uani 1 1 d . . . . .
P2A P 0.25461(10) 0.5114(3) -0.1545(2) 0.0278(8) Uani 1 1 d . . . . .
S11A S 0.24462(11) 0.4658(3) 0.0486(2) 0.0379(9) Uani 1 1 d . . . . .
S13A S 0.32334(11) 0.3971(4) 0.0000(2) 0.0466(10) Uani 1 1 d . . . . .
C12A C 0.2873(4) 0.3791(11) 0.0562(7) 0.038(4) Uani 1 1 d . . . . .
O14A O 0.2892(3) 0.2928(9) 0.1103(4) 0.044(2) Uani 1 1 d . . . . .
C15A C 0.3242(5) 0.2116(15) 0.1213(8) 0.062(5) Uani 1 1 d . . . . .
H15A H 0.328265 0.152897 0.083029 0.093 Uiso 1 1 calc R U . . .
H15B H 0.320924 0.157888 0.161633 0.093 Uiso 1 1 calc R U . . .
H15C H 0.346556 0.270234 0.126612 0.093 Uiso 1 1 calc R U . . .
C31A C 0.2502(4) 0.8772(11) -0.0008(6) 0.030(3) Uani 1 1 d . . . . .
C32A C 0.2150(4) 0.8168(11) 0.0123(7) 0.035(3) Uani 1 1 d . . . . .
H32A H 0.211728 0.725691 0.001277 0.042 Uiso 1 1 calc R U . . .
C33A C 0.1837(4) 0.8863(13) 0.0415(8) 0.044(4) Uani 1 1 d . . . . .
H33A H 0.159883 0.842398 0.049515 0.053 Uiso 1 1 calc R U . . .
C34A C 0.1883(5) 1.0212(14) 0.0583(9) 0.053(5) Uani 1 1 d . . . . .
H34A H 0.168437 1.069091 0.080318 0.064 Uiso 1 1 calc R U . . .
C35A C 0.2239(5) 1.0830(13) 0.0412(8) 0.059(5) Uani 1 1 d . . . . .
H35A H 0.226714 1.175988 0.047722 0.071 Uiso 1 1 calc R U . . .
C36A C 0.2545(4) 1.0110(11) 0.0151(7) 0.033(3) Uani 1 1 d . . . . .
H36A H 0.278571 1.053540 0.007971 0.039 Uiso 1 1 calc R U . . .
C41A C 0.3302(4) 0.8124(11) 0.0241(6) 0.028(3) Uani 1 1 d . . . . .
C42A C 0.3265(4) 0.7718(14) 0.0920(7) 0.046(4) Uani 1 1 d . . . . .
H42A H 0.303957 0.724945 0.105196 0.055 Uiso 1 1 calc R U . . .
C43A C 0.3544(4) 0.7984(14) 0.1388(7) 0.047(4) Uani 1 1 d . . . . .
H43A H 0.350901 0.769656 0.183398 0.056 Uiso 1 1 calc R U . . .
C44A C 0.3880(4) 0.8678(14) 0.1211(7) 0.050(4) Uani 1 1 d . . . . .
H44A H 0.407150 0.886855 0.153537 0.060 Uiso 1 1 calc R U . . .
C45A C 0.3928(4) 0.9083(15) 0.0555(8) 0.063(5) Uani 1 1 d . . . . .
H45A H 0.415534 0.954786 0.043116 0.075 Uiso 1 1 calc R U . . .
C46A C 0.3643(4) 0.8810(13) 0.0067(8) 0.049(4) Uani 1 1 d . . . . .
H46A H 0.368128 0.909122 -0.037908 0.059 Uiso 1 1 calc R U . . .
C51A C 0.3047(4) 0.8601(11) -0.1121(6) 0.028(3) Uani 1 1 d . . . . .
C52A C 0.2942(4) 0.9916(11) -0.1386(7) 0.032(4) Uani 1 1 d . . . . .
H52A H 0.279172 1.057433 -0.116806 0.039 Uiso 1 1 calc R U . . .
C53A C 0.3109(5) 1.0016(13) -0.2035(8) 0.047(4) Uani 1 1 d . . . . .
H53A H 0.307888 1.075160 -0.232614 0.056 Uiso 1 1 calc R U . . .
C54A C 0.3326(4) 0.8856(14) -0.2180(7) 0.047(4) Uani 1 1 d . . . . .
H54A H 0.346662 0.869502 -0.257747 0.056 Uiso 1 1 calc R U . . .
C55A C 0.3298(4) 0.7961(12) -0.1618(6) 0.031(3) Uani 1 1 d . . . . .
H55A H 0.341868 0.711792 -0.157745 0.037 Uiso 1 1 calc R U . . .
C61A C 0.2895(4) 0.4245(11) -0.2088(6) 0.028(3) Uani 1 1 d . . . . .
C62A C 0.3295(4) 0.4141(10) -0.1891(7) 0.030(3) Uani 1 1 d . . . . .
H62A H 0.337716 0.448569 -0.147438 0.036 Uiso 1 1 calc R U . . .
C63A C 0.3560(4) 0.3527(11) -0.2317(6) 0.030(3) Uani 1 1 d . . . . .
H63A H 0.382364 0.347807 -0.218970 0.036 Uiso 1 1 calc R U . . .
C64A C 0.3447(4) 0.2986(11) -0.2924(7) 0.033(3) Uani 1 1 d . . . . .
H64A H 0.362949 0.257278 -0.320857 0.039 Uiso 1 1 calc R U . . .
C65A C 0.3058(4) 0.3064(12) -0.3108(7) 0.043(4) Uani 1 1 d . . . . .
H65A H 0.297786 0.269603 -0.352125 0.051 Uiso 1 1 calc R U . . .
C66A C 0.2787(4) 0.3668(11) -0.2699(6) 0.036(3) Uani 1 1 d . . . . .
H66A H 0.252401 0.369235 -0.283226 0.043 Uiso 1 1 calc R U . . .
C71A C 0.2101(4) 0.4114(11) -0.1612(8) 0.035(3) Uani 1 1 d . . . . .
C72A C 0.2063(4) 0.2962(13) -0.1205(8) 0.047(4) Uani 1 1 d . . . . .
H72A H 0.226564 0.274285 -0.090664 0.056 Uiso 1 1 calc R U . . .
C73A C 0.1734(5) 0.2135(14) -0.1230(9) 0.067(5) Uani 1 1 d . . . . .
H73A H 0.171227 0.138337 -0.094705 0.080 Uiso 1 1 calc R U . . .
C74A C 0.1436(6) 0.2452(17) -0.1688(10) 0.081(6) Uani 1 1 d . U . . .
H74A H 0.121527 0.189664 -0.172112 0.097 Uiso 1 1 calc R U . . .
C75A C 0.1467(5) 0.3606(15) -0.2099(10) 0.072(5) Uani 1 1 d . . . . .
H75A H 0.126298 0.382965 -0.239231 0.086 Uiso 1 1 calc R U . . .
C76A C 0.1795(4) 0.4407(13) -0.2073(9) 0.048(4) Uani 1 1 d . . . . .
H76A H 0.180(4) 0.519(11) -0.238(6) 0.057 Uiso 1 1 d . U . . .
C81A C 0.2428(4) 0.6611(11) -0.2033(7) 0.033(3) Uani 1 1 d . . . . .
C82A C 0.2193(4) 0.7708(11) -0.1778(7) 0.036(3) Uani 1 1 d . . . . .
H82A H 0.206969 0.774659 -0.135637 0.043 Uiso 1 1 calc R U . . .
C83A C 0.2184(5) 0.8722(13) -0.2290(8) 0.044(4) Uani 1 1 d . . . . .
H83A H 0.204(4) 0.937(11) -0.216(7) 0.053 Uiso 1 1 d . U . . .
C84A C 0.2410(5) 0.8334(13) -0.2851(8) 0.048(4) Uani 1 1 d . . . . .
H84A H 0.245745 0.883819 -0.324170 0.058 Uiso 1 1 calc R U . . .
C85A C 0.2552(4) 0.7019(11) -0.2703(6) 0.034(3) Uani 1 1 d . . . . .
H85A H 0.270383 0.649288 -0.299552 0.041 Uiso 1 1 calc R U . . .
Cu2 Cu 0.47346(4) 0.91358(12) -0.30311(7) 0.0248(3) Uani 1 1 d . . . . .
Fe1B Fe 0.27480(5) 0.83578(16) -0.19940(9) 0.0298(4) Uani 1 1 d . . . . .
P1B P 0.49580(10) 0.9611(3) -0.19860(18) 0.0228(7) Uani 1 1 d . . . . .
P2B P 0.46360(10) 0.6902(3) -0.32348(15) 0.0229(7) Uani 1 1 d . . . . .
S11B S 0.41961(11) 1.0399(3) -0.35250(18) 0.0375(9) Uani 1 1 d . . . . .
S13B S 0.50165(11) 1.0222(3) -0.3990(2) 0.0309(8) Uani 1 1 d . . . . .
C12B C 0.4555(4) 1.0787(11) -0.4079(6) 0.031(3) Uani 1 1 d . . . . .
O14B O 0.4488(3) 1.1571(9) -0.4631(5) 0.053(3) Uani 1 1 d . . . . .
C15B C 0.4102(5) 1.2132(16) -0.4758(9) 0.082(6) Uani 1 1 d . . . . .
H15D H 0.391732 1.140715 -0.482792 0.123 Uiso 1 1 calc R U . . .
H15F H 0.411087 1.269569 -0.515499 0.123 Uiso 1 1 calc R U . . .
H15E H 0.402105 1.266477 -0.437380 0.123 Uiso 1 1 calc R U . . .
C31B C 0.5398(4) 1.0678(10) -0.1930(6) 0.022(3) Uani 1 1 d . U . . .
C32B C 0.5413(4) 1.1841(11) -0.2357(6) 0.036(3) Uani 1 1 d . . . . .
H32B H 0.521721 1.199803 -0.267727 0.043 Uiso 1 1 calc R U . . .
C33B C 0.5725(4) 1.2738(12) -0.2287(7) 0.044(4) Uani 1 1 d . . . . .
H33B H 0.572488 1.353681 -0.253927 0.052 Uiso 1 1 calc R U . . .
C34B C 0.6032(4) 1.2486(13) -0.1863(7) 0.044(4) Uani 1 1 d . U . . .
H34B H 0.624476 1.307940 -0.184349 0.053 Uiso 1 1 calc R U . . .
C35B C 0.6024(4) 1.1339(13) -0.1459(7) 0.045(4) Uani 1 1 d . . . . .
H35B H 0.623135 1.115949 -0.116318 0.054 Uiso 1 1 calc R U . . .
C36B C 0.5707(4) 1.0453(12) -0.1497(7) 0.036(3) Uani 1 1 d . . . . .
H36B H 0.570387 0.968719 -0.122133 0.043 Uiso 1 1 calc R U . . .
C41B C 0.4628(4) 1.0469(10) -0.1394(6) 0.023(3) Uani 1 1 d . . . . .
C42B C 0.4242(4) 1.0648(10) -0.1559(6) 0.026(3) Uani 1 1 d . . . . .
H42B H 0.415022 1.032514 -0.197352 0.031 Uiso 1 1 calc R U . . .
C43B C 0.3982(4) 1.1306(10) -0.1121(6) 0.025(3) Uani 1 1 d . . . . .
H43B H 0.371646 1.138321 -0.122931 0.030 Uiso 1 1 calc R U . . .
C44B C 0.4125(4) 1.1834(10) -0.0530(7) 0.032(3) Uani 1 1 d . . . . .
H44B H 0.395802 1.230745 -0.024085 0.038 Uiso 1 1 calc R U . . .
C45B C 0.4511(4) 1.1675(10) -0.0358(6) 0.025(3) Uani 1 1 d . . . . .
H45B H 0.460436 1.202761 0.004953 0.030 Uiso 1 1 calc R U . . .
C46B C 0.4762(4) 1.1002(11) -0.0781(6) 0.029(3) Uani 1 1 d . . . . .
H46B H 0.502488 1.089751 -0.065913 0.035 Uiso 1 1 calc R U . . .
C51B C 0.5108(3) 0.8100(9) -0.1527(6) 0.019(3) Uani 1 1 d . . . . .
C52B C 0.5347(3) 0.7064(10) -0.1801(6) 0.021(3) Uani 1 1 d . . . . .
H52B H 0.546282 0.707932 -0.222935 0.025 Uiso 1 1 calc R U . . .
C53B C 0.5384(4) 0.6001(11) -0.1324(6) 0.027(3) Uani 1 1 d . . . . .
H53B H 0.552521 0.520113 -0.138361 0.032 Uiso 1 1 calc R U . . .
C54B C 0.5176(4) 0.6357(10) -0.0760(6) 0.027(3) Uani 1 1 d . . . . .
H54B H 0.515611 0.583803 -0.036664 0.032 Uiso 1 1 calc R U . . .
C55B C 0.4995(4) 0.7628(11) -0.0862(6) 0.026(3) Uani 1 1 d . . . . .
H55B H 0.483280 0.808030 -0.055576 0.031 Uiso 1 1 calc R U . . .
C61B C 0.5057(3) 0.5964(10) -0.3563(6) 0.021(3) Uani 1 1 d . . . . .
C62B C 0.5419(4) 0.6606(11) -0.3654(6) 0.025(3) Uani 1 1 d . . . . .
H62B H 0.545182 0.750233 -0.351623 0.030 Uiso 1 1 calc R U . . .
C63B C 0.5732(4) 0.5909(13) -0.3950(7) 0.040(4) Uani 1 1 d . . . . .
H63B H 0.596875 0.635979 -0.402352 0.048 Uiso 1 1 calc R U . . .
C64B C 0.5699(4) 0.4621(13) -0.4130(7) 0.038(4) Uani 1 1 d . . . . .
H64B H 0.591534 0.416178 -0.430649 0.046 Uiso 1 1 calc R U . . .
C65B C 0.5346(4) 0.3964(13) -0.4056(6) 0.037(3) Uani 1 1 d . . . . .
H65B H 0.532303 0.306705 -0.419713 0.044 Uiso 1 1 calc R U . . .
C66B C 0.5029(4) 0.4598(11) -0.3780(7) 0.032(3) Uani 1 1 d . . . . .
H66B H 0.479282 0.413188 -0.373323 0.038 Uiso 1 1 calc R U . . .
C71B C 0.4256(4) 0.6433(10) -0.3851(6) 0.024(3) Uani 1 1 d . . . . .
C72B C 0.4330(4) 0.6699(12) -0.4535(7) 0.035(3) Uani 1 1 d . . . . .
H72B H 0.456241 0.713621 -0.465474 0.042 Uiso 1 1 calc R U . . .
C73B C 0.4067(5) 0.6332(14) -0.5046(7) 0.046(4) Uani 1 1 d . . . . .
H73B H 0.412419 0.648739 -0.550122 0.055 Uiso 1 1 calc R U . . .
C74B C 0.3720(5) 0.5732(13) -0.4852(8) 0.049(4) Uani 1 1 d . . . . .
H74B H 0.353744 0.548626 -0.518289 0.059 Uiso 1 1 calc R U . . .
C75B C 0.3636(5) 0.5487(13) -0.4183(8) 0.051(4) Uani 1 1 d . . . . .
H75B H 0.339850 0.508061 -0.406493 0.061 Uiso 1 1 calc R U . . .
C76B C 0.3904(4) 0.5843(11) -0.3677(7) 0.036(3) Uani 1 1 d . . . . .
H76B H 0.384519 0.568114 -0.322295 0.043 Uiso 1 1 calc R U . . .
C81B C 0.4500(3) 0.6037(10) -0.2463(6) 0.021(3) Uani 1 1 d . . . . .
C82B C 0.4629(4) 0.4764(11) -0.2202(7) 0.028(3) Uani 1 1 d . . . . .
H82B H 0.478902 0.414495 -0.242803 0.034 Uiso 1 1 calc R U . . .
C83B C 0.4474(4) 0.4603(12) -0.1546(8) 0.040(4) Uani 1 1 d . . . . .
H83B H 0.451330 0.385462 -0.126636 0.048 Uiso 1 1 calc R U . . .
C84B C 0.4247(4) 0.5760(12) -0.1378(6) 0.036(4) Uani 1 1 d . . . . .
H84B H 0.411407 0.592446 -0.097300 0.043 Uiso 1 1 calc R U . . .
C85B C 0.4266(4) 0.6602(12) -0.1945(6) 0.030(3) Uani 1 1 d . . . . .
H85B H 0.413905 0.743615 -0.197798 0.036 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 P2A 2.243(4) . ?
Cu1 P1A 2.246(3) . ?
Cu1 S11A 2.367(4) . ?
Cu1 S13A 2.423(4) . ?
Fe1A C85B 2.003(13) . ?
Fe1A C52B 2.010(11) . ?
Fe1A C82B 2.030(12) . ?
Fe1A C83B 2.031(12) . ?
Fe1A C81B 2.033(11) . ?
Fe1A C53B 2.034(12) . ?
Fe1A C84B 2.035(13) . ?
Fe1A C55B 2.039(12) . ?
Fe1A C51B 2.040(10) . ?
Fe1A C54B 2.052(12) . ?
P1A C41A 1.800(13) . ?
P1A C51A 1.807(12) . ?
P1A C31A 1.840(13) . ?
P2A C81A 1.805(12) . ?
P2A C71A 1.810(13) . ?
P2A C61A 1.812(13) . ?
S11A C12A 1.690(14) . ?
S13A C12A 1.658(15) . ?
C12A O14A 1.364(14) . ?
O14A C15A 1.450(16) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C31A C36A 1.362(14) . ?
C31A C32A 1.362(16) . ?
C32A C33A 1.388(16) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.378(16) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.39(2) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.359(19) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
C41A C46A 1.384(17) . ?
C41A C42A 1.399(16) . ?
C42A C43A 1.348(19) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.375(18) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.362(19) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.390(18) . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9300 . ?
C51A C55A 1.443(16) . ?
C51A C52A 1.442(15) . ?
C51A Fe1B 2.011(12) . ?
C52A C53A 1.40(2) . ?
C52A Fe1B 2.055(12) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.390(18) . ?
C53A Fe1B 2.044(14) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.417(16) . ?
C54A Fe1B 2.058(13) . ?
C54A H54A 0.9300 . ?
C55A Fe1B 2.047(13) . ?
C55A H55A 0.9300 . ?
C61A C66A 1.380(16) . ?
C61A C62A 1.415(17) . ?
C62A C63A 1.372(16) . ?
C62A H62A 0.9300 . ?
C63A C64A 1.364(16) . ?
C63A H63A 0.9300 . ?
C64A C65A 1.371(17) . ?
C64A H64A 0.9300 . ?
C65A C66A 1.361(17) . ?
C65A H65A 0.9300 . ?
C66A H66A 0.9300 . ?
C71A C72A 1.395(17) . ?
C71A C76A 1.407(19) . ?
C72A C73A 1.384(18) . ?
C72A H72A 0.9300 . ?
C73A C74A 1.39(2) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.40(2) . ?
C74A H74A 0.9300 . ?
C75A C76A 1.366(19) . ?
C75A H75A 0.9300 . ?
C76A H76A 0.97(11) . ?
C81A C82A 1.434(16) . ?
C81A C85A 1.441(17) . ?
C81A Fe1B 2.037(12) . ?
C82A C83A 1.420(17) . ?
C82A Fe1B 2.036(13) . ?
C82A H82A 0.9300 . ?
C83A C84A 1.40(2) . ?
C83A Fe1B 2.034(15) . ?
C83A H83A 0.83(11) . ?
C84A C85A 1.412(16) . ?
C84A Fe1B 2.040(14) . ?
C84A H84A 0.9300 . ?
C85A Fe1B 2.032(11) . ?
C85A H85A 0.9300 . ?
Cu2 P1B 2.242(4) . ?
Cu2 P2B 2.262(3) . ?
Cu2 S13B 2.371(4) . ?
Cu2 S11B 2.416(4) . ?
P1B C51B 1.815(10) . ?
P1B C41B 1.826(12) . ?
P1B C31B 1.830(12) . ?
P2B C81B 1.801(11) . ?
P2B C61B 1.821(12) . ?
P2B C71B 1.830(12) . ?
S11B C12B 1.680(13) . ?
S13B C12B 1.672(13) . ?
C12B O14B 1.352(13) . ?
O14B C15B 1.443(16) . ?
C15B H15D 0.9600 . ?
C15B H15F 0.9600 . ?
C15B H15E 0.9600 . ?
C31B C36B 1.369(18) . ?
C31B C32B 1.422(15) . ?
C32B C33B 1.387(17) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.358(19) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.381(17) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.389(17) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
C41B C42B 1.360(16) . ?
C41B C46B 1.392(16) . ?
C42B C43B 1.394(15) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.364(16) . ?
C43B H43B 0.9300 . ?
C44B C45B 1.363(16) . ?
C44B H44B 0.9300 . ?
C45B C46B 1.362(15) . ?
C45B H45B 0.9300 . ?
C46B H46B 0.9300 . ?
C51B C52B 1.412(14) . ?
C51B C55B 1.440(15) . ?
C52B C53B 1.412(13) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.361(16) . ?
C53B H53B 0.9300 . ?
C54B C55B 1.410(14) . ?
C54B H54B 0.9300 . ?
C55B H55B 0.9300 . ?
C61B C62B 1.394(15) . ?
C61B C66B 1.415(14) . ?
C62B C63B 1.393(16) . ?
C62B H62B 0.9300 . ?
C63B C64B 1.322(16) . ?
C63B H63B 0.9300 . ?
C64B C65B 1.370(19) . ?
C64B H64B 0.9300 . ?
C65B C66B 1.357(17) . ?
C65B H65B 0.9300 . ?
C66B H66B 0.9300 . ?
C71B C76B 1.372(16) . ?
C71B C72B 1.394(16) . ?
C72B C73B 1.392(17) . ?
C72B H72B 0.9300 . ?
C73B C74B 1.373(19) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.369(19) . ?
C74B H74B 0.9300 . ?
C75B C76B 1.395(18) . ?
C75B H75B 0.9300 . ?
C76B H76B 0.9300 . ?
C81B C85B 1.407(16) . ?
C81B C82B 1.424(14) . ?
C82B C83B 1.404(19) . ?
C82B H82B 0.9300 . ?
C83B C84B 1.414(17) . ?
C83B H83B 0.9300 . ?
C84B C85B 1.393(15) . ?
C84B H84B 0.9300 . ?
C85B H85B 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
P2A Cu1 P1A 111.82(13) . . ?
P2A Cu1 S11A 122.22(15) . . ?
P1A Cu1 S11A 110.66(14) . . ?
P2A Cu1 S13A 117.75(13) . . ?
P1A Cu1 S13A 114.80(14) . . ?
S11A Cu1 S13A 75.09(13) . . ?
C85B Fe1A C52B 135.3(5) . . ?
C85B Fe1A C82B 67.7(5) . . ?
C52B Fe1A C82B 115.7(5) . . ?
C85B Fe1A C83B 67.3(5) . . ?
C52B Fe1A C83B 146.0(5) . . ?
C82B Fe1A C83B 40.5(5) . . ?
C85B Fe1A C81B 40.8(4) . . ?
C52B Fe1A C81B 110.3(4) . . ?
C82B Fe1A C81B 41.0(4) . . ?
C83B Fe1A C81B 68.7(5) . . ?
C85B Fe1A C53B 174.7(5) . . ?
C52B Fe1A C53B 40.9(4) . . ?
C82B Fe1A C53B 109.7(5) . . ?
C83B Fe1A C53B 114.2(5) . . ?
C81B Fe1A C53B 134.3(5) . . ?
C85B Fe1A C84B 40.3(4) . . ?
C52B Fe1A C84B 173.2(5) . . ?
C82B Fe1A C84B 68.8(5) . . ?
C83B Fe1A C84B 40.7(5) . . ?
C81B Fe1A C84B 69.5(5) . . ?
C53B Fe1A C84B 143.9(5) . . ?
C85B Fe1A C55B 115.6(5) . . ?
C52B Fe1A C55B 68.2(5) . . ?
C82B Fe1A C55B 171.2(5) . . ?
C83B Fe1A C55B 132.0(5) . . ?
C81B Fe1A C55B 146.6(4) . . ?
C53B Fe1A C55B 67.6(5) . . ?
C84B Fe1A C55B 108.0(5) . . ?
C85B Fe1A C51B 110.4(4) . . ?
C52B Fe1A C51B 40.8(4) . . ?
C82B Fe1A C51B 146.6(5) . . ?
C83B Fe1A C51B 172.1(6) . . ?
C81B Fe1A C51B 114.8(4) . . ?
C53B Fe1A C51B 68.9(4) . . ?
C84B Fe1A C51B 132.7(5) . . ?
C55B Fe1A C51B 41.3(4) . . ?
C85B Fe1A C54B 146.2(5) . . ?
C52B Fe1A C54B 67.0(5) . . ?
C82B Fe1A C54B 132.6(4) . . ?
C83B Fe1A C54B 109.1(5) . . ?
C81B Fe1A C54B 172.1(5) . . ?
C53B Fe1A C54B 38.9(4) . . ?
C84B Fe1A C54B 114.2(5) . . ?
C55B Fe1A C54B 40.3(4) . . ?
C51B Fe1A C54B 68.3(4) . . ?
C41A P1A C51A 104.7(5) . . ?
C41A P1A C31A 102.2(6) . . ?
C51A P1A C31A 103.9(5) . . ?
C41A P1A Cu1 116.6(4) . . ?
C51A P1A Cu1 113.7(4) . . ?
C31A P1A Cu1 114.3(4) . . ?
C81A P2A C71A 102.7(6) . . ?
C81A P2A C61A 102.5(6) . . ?
C71A P2A C61A 104.3(6) . . ?
C81A P2A Cu1 114.4(4) . . ?
C71A P2A Cu1 116.4(5) . . ?
C61A P2A Cu1 114.8(5) . . ?
C12A S11A Cu1 82.3(5) . . ?
C12A S13A Cu1 81.2(5) . . ?
O14A C12A S13A 123.6(10) . . ?
O14A C12A S11A 115.0(10) . . ?
S13A C12A S11A 121.4(8) . . ?
C12A O14A C15A 119.9(11) . . ?
O14A C15A H15A 109.5 . . ?
O14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
O14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C36A C31A C32A 118.2(12) . . ?
C36A C31A P1A 122.4(10) . . ?
C32A C31A P1A 119.3(9) . . ?
C31A C32A C33A 122.4(11) . . ?
C31A C32A H32A 118.8 . . ?
C33A C32A H32A 118.8 . . ?
C34A C33A C32A 119.2(13) . . ?
C34A C33A H33A 120.4 . . ?
C32A C33A H33A 120.4 . . ?
C33A C34A C35A 117.5(13) . . ?
C33A C34A H34A 121.3 . . ?
C35A C34A H34A 121.3 . . ?
C36A C35A C34A 121.7(12) . . ?
C36A C35A H35A 119.1 . . ?
C34A C35A H35A 119.1 . . ?
C35A C36A C31A 120.7(13) . . ?
C35A C36A H36A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C46A C41A C42A 116.9(12) . . ?
C46A C41A P1A 124.2(10) . . ?
C42A C41A P1A 119.0(10) . . ?
C43A C42A C41A 122.2(13) . . ?
C43A C42A H42A 118.9 . . ?
C41A C42A H42A 118.9 . . ?
C42A C43A C44A 120.5(14) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C45A C44A C43A 119.0(13) . . ?
C45A C44A H44A 120.5 . . ?
C43A C44A H44A 120.5 . . ?
C44A C45A C46A 121.0(14) . . ?
C44A C45A H45A 119.5 . . ?
C46A C45A H45A 119.5 . . ?
C41A C46A C45A 120.4(14) . . ?
C41A C46A H46A 119.8 . . ?
C45A C46A H46A 119.8 . . ?
C55A C51A C52A 107.0(11) . . ?
C55A C51A P1A 121.4(8) . . ?
C52A C51A P1A 131.5(10) . . ?
C55A C51A Fe1B 70.5(7) . . ?
C52A C51A Fe1B 70.9(7) . . ?
P1A C51A Fe1B 122.5(6) . . ?
C53A C52A C51A 107.0(12) . . ?
C53A C52A Fe1B 69.6(8) . . ?
C51A C52A Fe1B 67.6(6) . . ?
C53A C52A H52A 126.5 . . ?
C51A C52A H52A 126.5 . . ?
Fe1B C52A H52A 127.8 . . ?
C54A C53A C52A 110.2(12) . . ?
C54A C53A Fe1B 70.7(8) . . ?
C52A C53A Fe1B 70.5(8) . . ?
C54A C53A H53A 124.9 . . ?
C52A C53A H53A 124.9 . . ?
Fe1B C53A H53A 125.5 . . ?
C53A C54A C55A 108.3(13) . . ?
C53A C54A Fe1B 69.7(9) . . ?
C55A C54A Fe1B 69.4(7) . . ?
C53A C54A H54A 125.8 . . ?
C55A C54A H54A 125.8 . . ?
Fe1B C54A H54A 126.7 . . ?
C54A C55A C51A 107.3(11) . . ?
C54A C55A Fe1B 70.2(7) . . ?
C51A C55A Fe1B 67.9(7) . . ?
C54A C55A H55A 126.3 . . ?
C51A C55A H55A 126.3 . . ?
Fe1B C55A H55A 127.1 . . ?
C66A C61A C62A 117.7(12) . . ?
C66A C61A P2A 122.2(11) . . ?
C62A C61A P2A 120.0(10) . . ?
C63A C62A C61A 119.6(12) . . ?
C63A C62A H62A 120.2 . . ?
C61A C62A H62A 120.2 . . ?
C64A C63A C62A 121.5(13) . . ?
C64A C63A H63A 119.3 . . ?
C62A C63A H63A 119.3 . . ?
C63A C64A C65A 118.9(12) . . ?
C63A C64A H64A 120.6 . . ?
C65A C64A H64A 120.6 . . ?
C66A C65A C64A 121.3(13) . . ?
C66A C65A H65A 119.4 . . ?
C64A C65A H65A 119.4 . . ?
C65A C66A C61A 121.0(14) . . ?
C65A C66A H66A 119.5 . . ?
C61A C66A H66A 119.5 . . ?
C72A C71A C76A 118.0(13) . . ?
C72A C71A P2A 118.5(11) . . ?
C76A C71A P2A 123.5(10) . . ?
C73A C72A C71A 122.1(14) . . ?
C73A C72A H72A 118.9 . . ?
C71A C72A H72A 118.9 . . ?
C72A C73A C74A 118.6(15) . . ?
C72A C73A H73A 120.7 . . ?
C74A C73A H73A 120.7 . . ?
C73A C74A C75A 120.1(17) . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C76A C75A C74A 120.7(16) . . ?
C76A C75A H75A 119.6 . . ?
C74A C75A H75A 119.6 . . ?
C75A C76A C71A 120.4(14) . . ?
C75A C76A H76A 117(8) . . ?
C71A C76A H76A 123(8) . . ?
C82A C81A C85A 105.9(11) . . ?
C82A C81A P2A 123.5(10) . . ?
C85A C81A P2A 130.5(10) . . ?
C82A C81A Fe1B 69.3(7) . . ?
C85A C81A Fe1B 69.1(7) . . ?
P2A C81A Fe1B 123.5(7) . . ?
C83A C82A C81A 107.1(12) . . ?
C83A C82A Fe1B 69.5(8) . . ?
C81A C82A Fe1B 69.4(7) . . ?
C83A C82A H82A 126.5 . . ?
C81A C82A H82A 126.5 . . ?
Fe1B C82A H82A 126.2 . . ?
C84A C83A C82A 110.8(12) . . ?
C84A C83A Fe1B 70.1(9) . . ?
C82A C83A Fe1B 69.7(7) . . ?
C84A C83A H83A 139(10) . . ?
C82A C83A H83A 110(10) . . ?
Fe1B C83A H83A 126(10) . . ?
C83A C84A C85A 106.0(12) . . ?
C83A C84A Fe1B 69.7(9) . . ?
C85A C84A Fe1B 69.4(7) . . ?
C83A C84A H84A 127.0 . . ?
C85A C84A H84A 127.0 . . ?
Fe1B C84A H84A 125.5 . . ?
C84A C85A C81A 110.1(12) . . ?
C84A C85A Fe1B 70.0(7) . . ?
C81A C85A Fe1B 69.4(7) . . ?
C84A C85A H85A 124.9 . . ?
C81A C85A H85A 124.9 . . ?
Fe1B C85A H85A 127.3 . . ?
P1B Cu2 P2B 114.58(12) . . ?
P1B Cu2 S13B 119.93(14) . . ?
P2B Cu2 S13B 110.99(12) . . ?
P1B Cu2 S11B 121.17(13) . . ?
P2B Cu2 S11B 108.53(13) . . ?
S13B Cu2 S11B 75.70(13) . . ?
C51A Fe1B C85A 146.1(5) . . ?
C51A Fe1B C82A 109.1(5) . . ?
C85A Fe1B C82A 68.7(5) . . ?
C51A Fe1B C83A 134.4(6) . . ?
C85A Fe1B C83A 67.0(6) . . ?
C82A Fe1B C83A 40.8(5) . . ?
C51A Fe1B C81A 113.7(5) . . ?
C85A Fe1B C81A 41.5(5) . . ?
C82A Fe1B C81A 41.2(4) . . ?
C83A Fe1B C81A 68.6(5) . . ?
C51A Fe1B C84A 172.8(5) . . ?
C85A Fe1B C84A 40.6(5) . . ?
C82A Fe1B C84A 69.4(6) . . ?
C83A Fe1B C84A 40.2(6) . . ?
C81A Fe1B C84A 70.0(5) . . ?
C51A Fe1B C53A 68.6(6) . . ?
C85A Fe1B C53A 133.5(6) . . ?
C82A Fe1B C53A 144.6(5) . . ?
C83A Fe1B C53A 114.4(6) . . ?
C81A Fe1B C53A 173.6(6) . . ?
C84A Fe1B C53A 108.3(6) . . ?
C51A Fe1B C55A 41.6(5) . . ?
C85A Fe1B C55A 115.0(5) . . ?
C82A Fe1B C55A 135.2(5) . . ?
C83A Fe1B C55A 175.3(6) . . ?
C81A Fe1B C55A 109.8(5) . . ?
C84A Fe1B C55A 144.1(6) . . ?
C53A Fe1B C55A 67.6(5) . . ?
C51A Fe1B C52A 41.5(4) . . ?
C85A Fe1B C52A 171.8(5) . . ?
C82A Fe1B C52A 114.2(5) . . ?
C83A Fe1B C52A 109.7(6) . . ?
C81A Fe1B C52A 145.5(5) . . ?
C84A Fe1B C52A 132.1(5) . . ?
C53A Fe1B C52A 39.9(6) . . ?
C55A Fe1B C52A 68.9(5) . . ?
C51A Fe1B C54A 69.0(5) . . ?
C85A Fe1B C54A 110.2(6) . . ?
C82A Fe1B C54A 175.0(5) . . ?
C83A Fe1B C54A 143.7(6) . . ?
C81A Fe1B C54A 134.8(6) . . ?
C84A Fe1B C54A 113.1(6) . . ?
C53A Fe1B C54A 39.6(5) . . ?
C55A Fe1B C54A 40.4(4) . . ?
C52A Fe1B C54A 67.6(6) . . ?
C51B P1B C41B 103.5(5) . . ?
C51B P1B C31B 102.3(5) . . ?
C41B P1B C31B 101.4(5) . . ?
C51B P1B Cu2 112.3(4) . . ?
C41B P1B Cu2 118.3(4) . . ?
C31B P1B Cu2 116.8(4) . . ?
C81B P2B C61B 105.1(5) . . ?
C81B P2B C71B 105.0(5) . . ?
C61B P2B C71B 101.0(5) . . ?
C81B P2B Cu2 110.4(4) . . ?
C61B P2B Cu2 116.1(4) . . ?
C71B P2B Cu2 117.8(4) . . ?
C12B S11B Cu2 80.2(4) . . ?
C12B S13B Cu2 81.7(4) . . ?
O14B C12B S13B 115.7(9) . . ?
O14B C12B S11B 121.9(10) . . ?
S13B C12B S11B 122.4(7) . . ?
C12B O14B C15B 120.7(10) . . ?
O14B C15B H15D 109.5 . . ?
O14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
O14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15F C15B H15E 109.5 . . ?
C36B C31B C32B 118.0(11) . . ?
C36B C31B P1B 124.8(9) . . ?
C32B C31B P1B 117.2(9) . . ?
C33B C32B C31B 118.9(13) . . ?
C33B C32B H32B 120.6 . . ?
C31B C32B H32B 120.6 . . ?
C34B C33B C32B 122.0(13) . . ?
C34B C33B H33B 119.0 . . ?
C32B C33B H33B 119.0 . . ?
C33B C34B C35B 119.3(13) . . ?
C33B C34B H34B 120.4 . . ?
C35B C34B H34B 120.4 . . ?
C34B C35B C36B 119.8(14) . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B H35B 120.1 . . ?
C31B C36B C35B 121.8(12) . . ?
C31B C36B H36B 119.1 . . ?
C35B C36B H36B 119.1 . . ?
C42B C41B C46B 118.3(11) . . ?
C42B C41B P1B 119.9(10) . . ?
C46B C41B P1B 121.7(10) . . ?
C41B C42B C43B 121.5(12) . . ?
C41B C42B H42B 119.3 . . ?
C43B C42B H42B 119.3 . . ?
C44B C43B C42B 118.6(12) . . ?
C44B C43B H43B 120.7 . . ?
C42B C43B H43B 120.7 . . ?
C45B C44B C43B 120.7(12) . . ?
C45B C44B H44B 119.6 . . ?
C43B C44B H44B 119.6 . . ?
C46B C45B C44B 120.4(12) . . ?
C46B C45B H45B 119.8 . . ?
C44B C45B H45B 119.8 . . ?
C45B C46B C41B 120.5(12) . . ?
C45B C46B H46B 119.8 . . ?
C41B C46B H46B 119.8 . . ?
C52B C51B C55B 105.5(9) . . ?
C52B C51B P1B 124.3(9) . . ?
C55B C51B P1B 130.0(8) . . ?
C52B C51B Fe1A 68.4(6) . . ?
C55B C51B Fe1A 69.3(6) . . ?
P1B C51B Fe1A 123.0(6) . . ?
C53B C52B C51B 109.4(10) . . ?
C53B C52B Fe1A 70.5(7) . . ?
C51B C52B Fe1A 70.8(7) . . ?
C53B C52B H52B 125.3 . . ?
C51B C52B H52B 125.3 . . ?
Fe1A C52B H52B 125.0 . . ?
C54B C53B C52B 107.8(10) . . ?
C54B C53B Fe1A 71.2(8) . . ?
C52B C53B Fe1A 68.6(7) . . ?
C54B C53B H53B 126.1 . . ?
C52B C53B H53B 126.1 . . ?
Fe1A C53B H53B 125.6 . . ?
C53B C54B C55B 109.8(11) . . ?
C53B C54B Fe1A 69.9(7) . . ?
C55B C54B Fe1A 69.4(7) . . ?
C53B C54B H54B 125.1 . . ?
C55B C54B H54B 125.1 . . ?
Fe1A C54B H54B 127.3 . . ?
C54B C55B C51B 107.5(10) . . ?
C54B C55B Fe1A 70.3(7) . . ?
C51B C55B Fe1A 69.4(6) . . ?
C54B C55B H55B 126.3 . . ?
C51B C55B H55B 126.3 . . ?
Fe1A C55B H55B 125.6 . . ?
C62B C61B C66B 116.8(11) . . ?
C62B C61B P2B 120.5(8) . . ?
C66B C61B P2B 122.5(9) . . ?
C63B C62B C61B 120.2(11) . . ?
C63B C62B H62B 119.9 . . ?
C61B C62B H62B 119.9 . . ?
C64B C63B C62B 121.4(13) . . ?
C64B C63B H63B 119.3 . . ?
C62B C63B H63B 119.3 . . ?
C63B C64B C65B 119.9(13) . . ?
C63B C64B H64B 120.1 . . ?
C65B C64B H64B 120.1 . . ?
C66B C65B C64B 121.3(12) . . ?
C66B C65B H65B 119.4 . . ?
C64B C65B H65B 119.4 . . ?
C65B C66B C61B 120.4(12) . . ?
C65B C66B H66B 119.8 . . ?
C61B C66B H66B 119.8 . . ?
C76B C71B C72B 118.5(12) . . ?
C76B C71B P2B 123.7(10) . . ?
C72B C71B P2B 117.8(9) . . ?
C73B C72B C71B 122.2(13) . . ?
C73B C72B H72B 118.9 . . ?
C71B C72B H72B 118.9 . . ?
C74B C73B C72B 117.6(14) . . ?
C74B C73B H73B 121.2 . . ?
C72B C73B H73B 121.2 . . ?
C75B C74B C73B 121.4(14) . . ?
C75B C74B H74B 119.3 . . ?
C73B C74B H74B 119.3 . . ?
C74B C75B C76B 120.5(14) . . ?
C74B C75B H75B 119.8 . . ?
C76B C75B H75B 119.8 . . ?
C71B C76B C75B 119.8(13) . . ?
C71B C76B H76B 120.1 . . ?
C75B C76B H76B 120.1 . . ?
C85B C81B C82B 105.1(11) . . ?
C85B C81B P2B 124.6(8) . . ?
C82B C81B P2B 129.9(10) . . ?
C85B C81B Fe1A 68.5(7) . . ?
C82B C81B Fe1A 69.4(7) . . ?
P2B C81B Fe1A 121.1(6) . . ?
C83B C82B C81B 108.4(11) . . ?
C83B C82B Fe1A 69.8(7) . . ?
C81B C82B Fe1A 69.6(6) . . ?
C83B C82B H82B 125.8 . . ?
C81B C82B H82B 125.8 . . ?
Fe1A C82B H82B 126.4 . . ?
C82B C83B C84B 109.2(11) . . ?
C82B C83B Fe1A 69.7(7) . . ?
C84B C83B Fe1A 69.8(7) . . ?
C82B C83B H83B 125.4 . . ?
C84B C83B H83B 125.4 . . ?
Fe1A C83B H83B 126.7 . . ?
C85B C84B C83B 105.5(12) . . ?
C85B C84B Fe1A 68.6(7) . . ?
C83B C84B Fe1A 69.5(8) . . ?
C85B C84B H84B 127.2 . . ?
C83B C84B H84B 127.2 . . ?
Fe1A C84B H84B 126.2 . . ?
C84B C85B C81B 111.8(11) . . ?
C84B C85B Fe1A 71.0(8) . . ?
C81B C85B Fe1A 70.7(7) . . ?
C84B C85B H85B 124.1 . . ?
C81B C85B H85B 124.1 . . ?
Fe1A C85B H85B 125.7 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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 1532638'
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-05-06 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            'C81 H67 Cu2 N O2 P4 S4'
_chemical_formula_weight         1465.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.8039(13)
_cell_length_b                   12.9993(12)
_cell_length_c                   13.5744(15)
_cell_angle_alpha                88.922(9)
_cell_angle_beta                 67.762(10)
_cell_angle_gamma                61.724(10)
_cell_volume                     1805.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12833
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.922
_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            10789
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8090
_reflns_number_gt                4338
_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 (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, 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)+(0.0648P)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         8090
_refine_ls_number_parameters     500
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25582(6) 0.93125(5) 0.27417(5) 0.0349(2) Uani 1 1 d . . . . .
P1 P 0.43255(14) 0.75930(12) 0.25913(11) 0.0394(4) Uani 1 1 d . . . . .
P2 P 0.15043(15) 0.95545(12) 0.16811(13) 0.0422(4) Uani 1 1 d . . . . .
S11 S 0.11400(17) 1.03964(14) 0.45529(13) 0.0664(5) Uani 1 1 d . . . . .
C12 C 0.1706(8) 1.1318(5) 0.4118(5) 0.079(2) Uani 1 1 d . . . . .
S13 S 0.28364(18) 1.10391(15) 0.28580(12) 0.0561(5) Uani 1 1 d . . . . .
O14 O 0.0681(7) 1.2397(6) 0.4910(5) 0.0369(16) Uani 0.5 1 d . . P . .
C15 C 0.0966(12) 1.3366(9) 0.4710(10) 0.050(3) Uani 0.5 1 d . . P . .
H15A H 0.188948 1.303831 0.425442 0.060 Uiso 0.5 1 calc R U P . .
H15B H 0.076241 1.379737 0.539343 0.060 Uiso 0.5 1 calc R U P . .
C21 C 0.0166(10) 1.4218(9) 0.4154(8) 0.037(2) Uani 0.5 1 d . . P . .
C22 C -0.0361(8) 1.3995(7) 0.3619(7) 0.0208(19) Uani 0.5 1 d . . P . .
H22 H -0.026188 1.324041 0.354429 0.025 Uiso 0.5 1 calc R U P . .
C23 C -0.1059(10) 1.4820(9) 0.3157(9) 0.045(3) Uani 0.5 1 d . . P . .
H23 H -0.141823 1.463449 0.275646 0.054 Uiso 0.5 1 calc R U P . .
C24 C -0.1226(10) 1.5959(9) 0.3300(8) 0.039(3) Uani 0.5 1 d . . P . .
H24 H -0.169250 1.655511 0.299490 0.047 Uiso 0.5 1 calc R U P . .
C25 C -0.0667(9) 1.6161(9) 0.3915(8) 0.033(2) Uani 0.5 1 d . . P . .
N26 N 0.0033(8) 1.5318(8) 0.4336(6) 0.039(2) Uani 0.5 1 d . . P . .
C27 C -0.0870(10) 1.7388(9) 0.4179(8) 0.038(2) Uani 0.5 1 d . . P . .
H27A H -0.005542 1.734434 0.406994 0.046 Uiso 0.5 1 calc R U P . .
H27B H -0.124260 1.791202 0.373901 0.046 Uiso 0.5 1 calc R U P . .
O28 O -0.1781(7) 1.7791(6) 0.5322(5) 0.0375(17) Uani 0.5 1 d . . P . .
C31 C 0.5792(5) 0.7204(4) 0.1367(4) 0.0412(13) Uani 1 1 d . . . . .
C32 C 0.5676(6) 0.7414(5) 0.0393(4) 0.0418(13) Uani 1 1 d . . . . .
H32 H 0.486116 0.771120 0.038407 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6726(6) 0.7196(5) -0.0556(5) 0.0492(15) Uani 1 1 d . . . . .
H33 H 0.661104 0.735638 -0.118926 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7939(7) 0.6743(6) -0.0570(5) 0.0666(19) Uani 1 1 d . . . . .
H34 H 0.865396 0.660260 -0.120534 0.080 Uiso 1 1 calc R U . . .
C35 C 0.8077(7) 0.6498(8) 0.0384(6) 0.096(3) Uani 1 1 d . . . . .
H35 H 0.889963 0.616594 0.038373 0.115 Uiso 1 1 calc R U . . .
C36 C 0.7029(6) 0.6736(7) 0.1319(5) 0.086(3) Uani 1 1 d . . . . .
H36 H 0.715096 0.657688 0.195041 0.104 Uiso 1 1 calc R U . . .
C41 C 0.4852(5) 0.7516(5) 0.3687(4) 0.0432(14) Uani 1 1 d . . . . .
C42 C 0.5400(8) 0.6476(6) 0.4053(6) 0.105(3) Uani 1 1 d . . . . .
H42 H 0.550136 0.578278 0.374717 0.127 Uiso 1 1 calc R U . . .
C43 C 0.5799(8) 0.6458(6) 0.4872(6) 0.107(4) Uani 1 1 d . . . . .
H43 H 0.619731 0.574538 0.509186 0.129 Uiso 1 1 calc R U . . .
C44 C 0.5619(6) 0.7453(6) 0.5349(5) 0.0572(17) Uani 1 1 d . . . . .
H44 H 0.590045 0.743149 0.589216 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5019(8) 0.8501(7) 0.5038(5) 0.073(2) Uani 1 1 d . . . . .
H45 H 0.487601 0.919736 0.538179 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4617(7) 0.8540(6) 0.4203(5) 0.0585(18) Uani 1 1 d . . . . .
H46 H 0.419183 0.926009 0.400431 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4143(6) 0.6270(4) 0.2570(4) 0.0400(13) Uani 1 1 d . . . . .
C52 C 0.3016(6) 0.6358(5) 0.3348(5) 0.0493(15) Uani 1 1 d . . . . .
H52 H 0.239474 0.706158 0.385706 0.059 Uiso 1 1 calc R U . . .
C53 C 0.2802(7) 0.5399(6) 0.3374(5) 0.0614(17) Uani 1 1 d . . . . .
H53 H 0.204838 0.545706 0.390719 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3703(7) 0.4375(6) 0.2616(5) 0.0613(18) Uani 1 1 d . . . . .
H54 H 0.356749 0.373069 0.264068 0.074 Uiso 1 1 calc R U . . .
C55 C 0.4814(7) 0.4289(5) 0.1811(5) 0.0595(18) Uani 1 1 d . . . . .
H55 H 0.540888 0.359643 0.128285 0.071 Uiso 1 1 calc R U . . .
C56 C 0.5049(6) 0.5236(4) 0.1786(5) 0.0482(15) Uani 1 1 d . . . . .
H56 H 0.580347 0.517450 0.125066 0.058 Uiso 1 1 calc R U . . .
C61 C -0.0029(6) 1.0969(5) 0.2085(5) 0.0455(15) Uani 1 1 d . . . . .
C62 C -0.0302(6) 1.1738(5) 0.1374(5) 0.0550(17) Uani 1 1 d . . . . .
H62 H 0.031554 1.154839 0.066329 0.066 Uiso 1 1 calc R U . . .
C63 C -0.1508(8) 1.2794(6) 0.1733(7) 0.068(2) Uani 1 1 d . . . . .
H63 H -0.168712 1.330911 0.125863 0.081 Uiso 1 1 calc R U . . .
C64 C -0.2439(7) 1.3080(6) 0.2791(7) 0.073(2) Uani 1 1 d . . . . .
H64 H -0.324032 1.378278 0.302424 0.088 Uiso 1 1 calc R U . . .
C65 C -0.2172(6) 1.2317(6) 0.3495(6) 0.0668(19) Uani 1 1 d . . . . .
H65 H -0.278966 1.250003 0.420562 0.080 Uiso 1 1 calc R U . . .
C66 C -0.0960(7) 1.1265(6) 0.3126(6) 0.0650(19) Uani 1 1 d . . . . .
H66 H -0.078079 1.075093 0.360067 0.078 Uiso 1 1 calc R U . . .
C71 C 0.2424(6) 0.9543(4) 0.0285(4) 0.0432(14) Uani 1 1 d . . . . .
C72 C 0.2452(6) 0.8990(5) -0.0614(5) 0.0479(15) Uani 1 1 d . . . . .
H72 H 0.197395 0.860548 -0.050256 0.058 Uiso 1 1 calc R U . . .
C73 C 0.3182(6) 0.9012(5) -0.1657(5) 0.0596(18) Uani 1 1 d . . . . .
H73 H 0.318972 0.863988 -0.224052 0.072 Uiso 1 1 calc R U . . .
C74 C 0.3893(7) 0.9571(5) -0.1847(5) 0.0581(17) Uani 1 1 d . . . . .
H74 H 0.438262 0.957711 -0.255515 0.070 Uiso 1 1 calc R U . . .
C75 C 0.3880(7) 1.0122(6) -0.0990(5) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.434370 1.052213 -0.111211 0.081 Uiso 1 1 calc R U . . .
C76 C 0.3179(7) 1.0082(5) 0.0054(5) 0.0574(18) Uani 1 1 d . . . . .
H76 H 0.321176 1.042934 0.062599 0.069 Uiso 1 1 calc R U . . .
C81A C 0.0877(17) 0.8480(11) 0.1773(14) 0.030(4) Uani 0.44(2) 1 d G . P A 1
C82A C 0.1866(15) 0.7298(13) 0.1355(11) 0.036(5) Uani 0.44(2) 1 d G . P A 1
H82A H 0.273566 0.709976 0.108785 0.043 Uiso 0.44(2) 1 calc R U P A 1
C83A C 0.1554(17) 0.6411(10) 0.1336(12) 0.046(4) Uani 0.44(2) 1 d G U P A 1
H83A H 0.221583 0.562010 0.105607 0.055 Uiso 0.44(2) 1 calc R U P A 1
C84A C 0.0254(19) 0.6707(11) 0.173(2) 0.065(6) Uani 0.44(2) 1 d G . P A 1
H84A H 0.004552 0.611345 0.172210 0.078 Uiso 0.44(2) 1 calc R U P A 1
C85A C -0.0735(16) 0.7889(12) 0.215(3) 0.095(9) Uani 0.44(2) 1 d G . P A 1
H85A H -0.160496 0.808647 0.241991 0.115 Uiso 0.44(2) 1 calc R U P A 1
C86A C -0.0424(16) 0.8775(9) 0.217(2) 0.065(7) Uani 0.44(2) 1 d G . P A 1
H86A H -0.108515 0.956615 0.245170 0.078 Uiso 0.44(2) 1 calc R U P A 1
C81B C 0.1208(10) 0.8381(8) 0.1398(11) 0.031(3) Uani 0.56(2) 1 d G . P A 2
C82B C 0.2186(8) 0.7198(9) 0.1181(10) 0.041(4) Uani 0.56(2) 1 d G . P A 2
H82B H 0.299978 0.701573 0.113708 0.049 Uiso 0.56(2) 1 calc R U P A 2
C83B C 0.1948(9) 0.6288(7) 0.1030(10) 0.034(3) Uani 0.56(2) 1 d G U P A 2
H83B H 0.260218 0.549717 0.088506 0.041 Uiso 0.56(2) 1 calc R U P A 2
C84B C 0.0731(11) 0.6561(6) 0.1096(11) 0.044(3) Uani 0.56(2) 1 d G . P A 2
H84B H 0.057205 0.595225 0.099472 0.052 Uiso 0.56(2) 1 calc R U P A 2
C85B C -0.0247(10) 0.7743(7) 0.1312(13) 0.043(4) Uani 0.56(2) 1 d G . P A 2
H85B H -0.106050 0.792590 0.135640 0.052 Uiso 0.56(2) 1 calc R U P A 2
C86B C -0.0008(10) 0.8653(6) 0.1463(12) 0.042(4) Uani 0.56(2) 1 d G . P A 2
H86B H -0.066292 0.944449 0.160842 0.051 Uiso 0.56(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2436(15) . ?
Cu1 P2 2.2459(13) . ?
Cu1 S11 2.3778(18) . ?
Cu1 S13 2.4500(15) . ?
P1 C31 1.820(6) . ?
P1 C41 1.835(5) . ?
P1 C51 1.844(6) . ?
P2 C71 1.809(6) . ?
P2 C81B 1.817(7) . ?
P2 C61 1.828(6) . ?
P2 C81A 1.896(9) . ?
S11 C12 1.668(7) . ?
C12 O14 1.445(9) . ?
C12 O28 1.457(8) 2_586 ?
C12 S13 1.675(7) . ?
O14 O28 1.218(8) 2_586 ?
O14 C27 1.404(11) 2_586 ?
O14 C15 1.463(12) . ?
C15 C21 1.524(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 C22 1.277(12) . ?
C21 N26 1.372(12) . ?
C22 C23 1.354(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(12) . ?
C24 H24 0.9300 . ?
C25 N26 1.329(12) . ?
C25 C27 1.516(13) . ?
C27 O28 1.457(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C31 C36 1.376(8) . ?
C31 C32 1.394(7) . ?
C32 C33 1.373(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.359(7) . ?
C41 C42 1.380(8) . ?
C42 C43 1.384(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.335(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.403(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.381(8) . ?
C51 C56 1.388(7) . ?
C52 C53 1.395(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.396(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.370(9) . ?
C61 C62 1.392(7) . ?
C62 C63 1.398(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.388(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.399(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.388(7) . ?
C71 C72 1.408(7) . ?
C72 C73 1.379(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.366(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.377(8) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9300 . ?
C83A C84A 1.3900 . ?
C83A H83A 0.9300 . ?
C84A C85A 1.3900 . ?
C84A H84A 0.9300 . ?
C85A C86A 1.3900 . ?
C85A H85A 0.9300 . ?
C86A H86A 0.9300 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9300 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9300 . ?
C84B C85B 1.3900 . ?
C84B H84B 0.9300 . ?
C85B C86B 1.3900 . ?
C85B H85B 0.9300 . ?
C86B H86B 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
P1 Cu1 P2 123.29(6) . . ?
P1 Cu1 S11 114.24(6) . . ?
P2 Cu1 S11 113.24(7) . . ?
P1 Cu1 S13 112.71(6) . . ?
P2 Cu1 S13 108.19(5) . . ?
S11 Cu1 S13 74.65(6) . . ?
C31 P1 C41 103.6(2) . . ?
C31 P1 C51 104.0(2) . . ?
C41 P1 C51 102.9(2) . . ?
C31 P1 Cu1 114.49(17) . . ?
C41 P1 Cu1 115.69(17) . . ?
C51 P1 Cu1 114.67(18) . . ?
C71 P2 C81B 96.8(5) . . ?
C71 P2 C61 103.1(3) . . ?
C81B P2 C61 107.6(4) . . ?
C71 P2 C81A 111.4(6) . . ?
C61 P2 C81A 99.9(5) . . ?
C71 P2 Cu1 113.73(17) . . ?
C81B P2 Cu1 118.5(4) . . ?
C61 P2 Cu1 114.68(18) . . ?
C81A P2 Cu1 112.8(4) . . ?
C12 S11 Cu1 82.7(2) . . ?
O14 C12 O28 49.6(4) . 2_586 ?
O14 C12 S11 100.3(5) . . ?
O28 C12 S11 132.9(5) 2_586 . ?
O14 C12 S13 133.7(5) . . ?
O28 C12 S13 101.6(5) 2_586 . ?
S11 C12 S13 122.3(4) . . ?
C12 S13 Cu1 80.3(2) . . ?
O28 O14 C27 67.1(6) 2_586 2_586 ?
O28 O14 C12 65.7(6) 2_586 . ?
C27 O14 C12 116.7(7) 2_586 . ?
O28 O14 C15 59.9(6) 2_586 . ?
C27 O14 C15 76.7(7) 2_586 . ?
C12 O14 C15 111.0(8) . . ?
O14 C15 C21 110.6(8) . . ?
O14 C15 H15A 109.5 . . ?
C21 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
C21 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C22 C21 N26 122.8(9) . . ?
C22 C21 C15 126.8(9) . . ?
N26 C21 C15 110.3(8) . . ?
C21 C22 C23 122.2(9) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 118.2(9) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 117.1(10) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
N26 C25 C24 122.8(9) . . ?
N26 C25 C27 116.1(8) . . ?
C24 C25 C27 121.1(9) . . ?
N26 C25 H15B 52.5(9) . 2_586 ?
C24 C25 H15B 138.7(13) . 2_586 ?
C27 C25 H15B 78.3(10) . 2_586 ?
C25 N26 C21 116.9(8) . . ?
C25 N26 C15 71.3(7) . 2_586 ?
C21 N26 C15 139.9(8) . 2_586 ?
C25 N26 H15B 42.4(8) . 2_586 ?
C21 N26 H15B 134.8(10) . 2_586 ?
C15 N26 H15B 29.9(4) 2_586 2_586 ?
O28 C27 C25 102.8(7) . . ?
O28 C27 H27A 111.2 . . ?
C25 C27 H27A 111.2 . . ?
O28 C27 H27B 111.2 . . ?
C25 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O14 O28 C15 69.1(7) 2_586 2_586 ?
O14 O28 C12 64.7(5) 2_586 2_586 ?
C15 O28 C12 117.0(7) 2_586 2_586 ?
O14 O28 C27 62.5(6) 2_586 . ?
C15 O28 C27 78.5(8) 2_586 . ?
C12 O28 C27 112.7(7) 2_586 . ?
C36 C31 C32 116.0(5) . . ?
C36 C31 P1 125.3(4) . . ?
C32 C31 P1 118.7(4) . . ?
C33 C32 C31 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 118.3(6) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 122.3(6) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C46 C41 C42 118.7(5) . . ?
C46 C41 P1 118.5(4) . . ?
C42 C41 P1 122.6(4) . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.5(6) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 P1 117.1(4) . . ?
C56 C51 P1 123.0(5) . . ?
C51 C52 C53 120.4(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.3(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.2(6) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C66 C61 C62 118.9(6) . . ?
C66 C61 P2 118.1(4) . . ?
C62 C61 P2 122.9(5) . . ?
C61 C62 C63 119.8(7) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.5(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.8(7) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 119.1(7) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C61 C66 C65 121.9(6) . . ?
C61 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C76 C71 C72 116.3(5) . . ?
C76 C71 P2 119.8(4) . . ?
C72 C71 P2 123.9(5) . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 121.1(5) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C73 C74 C75 119.6(6) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 119.8(6) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 122.5(5) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A P2 113.5(8) . . ?
C86A C81A P2 126.5(8) . . ?
C81A C82A C83A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C81A C86A H86A 120.0 . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B P2 119.2(6) . . ?
C86B C81B P2 120.6(6) . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C84B C85B C86B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C81B C86B H86B 120.0 . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1532149'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-05-06 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 H37 Cu O3 P2 S2'
_chemical_formula_weight         815.34

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

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

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

_cell_length_a                   10.5470(6)
_cell_length_b                   13.7265(8)
_cell_length_c                   14.6677(10)
_cell_angle_alpha                109.967(6)
_cell_angle_beta                 101.706(5)
_cell_angle_gamma                94.358(5)
_cell_volume                     1929.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13604
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.798

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.913
_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       '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            13604
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10742
_reflns_number_gt                8620
_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, 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)+(0.0494P)²+0.5023P] 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         10742
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.33046(3) 0.82154(2) 0.26156(2) 0.01508(7) Uani 1 1 d . . . . .
S11 S 0.34624(6) 0.97322(5) 0.41156(4) 0.02030(12) Uani 1 1 d . . . . .
S13 S 0.10909(5) 0.83216(4) 0.27351(4) 0.01830(12) Uani 1 1 d . . . . .
P1 P 0.39872(5) 0.67827(4) 0.28078(4) 0.01377(11) Uani 1 1 d . . . . .
P2 P 0.37740(6) 0.88972(4) 0.15100(4) 0.01438(11) Uani 1 1 d . . . . .
C12 C 0.1814(2) 0.94244(17) 0.37370(16) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.1474(3) 1.10045(18) 0.50098(18) 0.0245(5) Uani 1 1 d . . . . .
H15A H 0.242221 1.115486 0.515622 0.029 Uiso 1 1 calc R U . . .
H15B H 0.122720 1.098706 0.560694 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0880(2) 1.18309(18) 0.46991(17) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.1441(2) 1.22663(19) 0.41031(18) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.217581 1.204652 0.388419 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0848(3) 1.30317(19) 0.38622(18) 0.0236(5) Uani 1 1 d . . . . .
C19 C -0.0242(2) 1.33628(18) 0.41786(17) 0.0227(5) Uani 1 1 d . . . . .
C20 C -0.0810(2) 1.29517(19) 0.47547(18) 0.0227(5) Uani 1 1 d . . . . .
H20 H -0.154739 1.317786 0.496409 0.027 Uiso 1 1 calc R U . . .
C21 C -0.0220(2) 1.21739(18) 0.50109(17) 0.0204(5) Uani 1 1 d . . . . .
H21 H -0.057535 1.187555 0.540343 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3020(2) 0.55806(17) 0.18391(16) 0.0170(4) Uani 1 1 d . . . . .
C32 C 0.3574(3) 0.47949(19) 0.12397(18) 0.0238(5) Uani 1 1 d . . . . .
H32 H 0.448082 0.485210 0.134743 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2779(3) 0.3926(2) 0.04812(19) 0.0316(6) Uani 1 1 d . . . . .
H33 H 0.315460 0.340606 0.007814 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1429(3) 0.3831(2) 0.03238(19) 0.0326(6) Uani 1 1 d . . . . .
H34 H 0.089893 0.324643 -0.018346 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0869(3) 0.4601(2) 0.09182(19) 0.0287(6) Uani 1 1 d . . . . .
H35 H -0.003777 0.453140 0.081846 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1657(2) 0.54780(19) 0.16632(18) 0.0223(5) Uani 1 1 d . . . . .
H36 H 0.127416 0.600439 0.205061 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5683(2) 0.66152(17) 0.27846(16) 0.0154(4) Uani 1 1 d . . . . .
C42 C 0.6396(2) 0.60792(18) 0.33173(16) 0.0184(4) Uani 1 1 d . . . . .
H42 H 0.598989 0.576912 0.367884 0.022 Uiso 1 1 calc R U . . .
C43 C 0.7697(2) 0.60022(18) 0.33160(17) 0.0203(5) Uani 1 1 d . . . . .
H43 H 0.816011 0.564629 0.367666 0.024 Uiso 1 1 calc R U . . .
C44 C 0.8307(2) 0.64592(18) 0.27731(17) 0.0210(5) Uani 1 1 d . . . . .
H44 H 0.918118 0.641093 0.277033 0.025 Uiso 1 1 calc R U . . .
C45 C 0.7612(2) 0.69874(19) 0.22356(18) 0.0219(5) Uani 1 1 d . . . . .
H45 H 0.801961 0.728922 0.186871 0.026 Uiso 1 1 calc R U . . .
C46 C 0.6313(2) 0.70669(18) 0.22432(17) 0.0198(5) Uani 1 1 d . . . . .
H46 H 0.585531 0.742565 0.188309 0.024 Uiso 1 1 calc R U . . .
C51 C 0.3906(2) 0.66082(17) 0.39760(15) 0.0155(4) Uani 1 1 d . . . . .
C52 C 0.4408(2) 0.74685(19) 0.48570(17) 0.0222(5) Uani 1 1 d . . . . .
H52 H 0.466502 0.811984 0.483087 0.027 Uiso 1 1 calc R U . . .
C53 C 0.4529(3) 0.7359(2) 0.57791(18) 0.0264(5) Uani 1 1 d . . . . .
H53 H 0.488154 0.793400 0.636712 0.032 Uiso 1 1 calc R U . . .
C54 C 0.4123(2) 0.6394(2) 0.58201(18) 0.0258(5) Uani 1 1 d . . . . .
H54 H 0.421039 0.631920 0.643542 0.031 Uiso 1 1 calc R U . . .
C55 C 0.3592(2) 0.5550(2) 0.49528(18) 0.0226(5) Uani 1 1 d . . . . .
H55 H 0.329537 0.490877 0.498339 0.027 Uiso 1 1 calc R U . . .
C56 C 0.3492(2) 0.56450(18) 0.40256(17) 0.0175(4) Uani 1 1 d . . . . .
H56 H 0.315003 0.506479 0.344051 0.021 Uiso 1 1 calc R U . . .
C61 C 0.3047(2) 1.00501(17) 0.14705(16) 0.0174(4) Uani 1 1 d . . . . .
C62 C 0.3787(3) 1.09807(18) 0.15665(17) 0.0231(5) Uani 1 1 d . . . . .
H62 H 0.468966 1.102678 0.164597 0.028 Uiso 1 1 calc R U . . .
C63 C 0.3184(3) 1.1839(2) 0.15441(19) 0.0322(6) Uani 1 1 d . . . . .
H63 H 0.368766 1.245991 0.161769 0.039 Uiso 1 1 calc R U . . .
C64 C 0.1841(3) 1.1781(2) 0.1413(2) 0.0348(7) Uani 1 1 d . . . . .
H64 H 0.144098 1.235806 0.139714 0.042 Uiso 1 1 calc R U . . .
C65 C 0.1101(3) 1.0861(2) 0.1308(2) 0.0374(7) Uani 1 1 d . . . . .
H65 H 0.019556 1.081342 0.121143 0.045 Uiso 1 1 calc R U . . .
C66 C 0.1697(3) 1.0004(2) 0.1344(2) 0.0299(6) Uani 1 1 d . . . . .
H66 H 0.118835 0.939038 0.128230 0.036 Uiso 1 1 calc R U . . .
C71 C 0.3355(2) 0.80303(17) 0.02002(16) 0.0168(4) Uani 1 1 d . . . . .
C72 C 0.3121(2) 0.8398(2) -0.05849(17) 0.0233(5) Uani 1 1 d . . . . .
H72 H 0.312584 0.911174 -0.044826 0.028 Uiso 1 1 calc R U . . .
C73 C 0.2882(3) 0.7709(2) -0.15673(17) 0.0270(5) Uani 1 1 d . . . . .
H73 H 0.271734 0.795920 -0.208782 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2889(2) 0.6645(2) -0.17724(18) 0.0258(5) Uani 1 1 d . . . . .
H74 H 0.274760 0.618375 -0.243045 0.031 Uiso 1 1 calc R U . . .
C75 C 0.3104(2) 0.62708(19) -0.10020(18) 0.0251(5) Uani 1 1 d . . . . .
H75 H 0.310001 0.555644 -0.114235 0.030 Uiso 1 1 calc R U . . .
C76 C 0.3328(2) 0.69571(18) -0.00186(17) 0.0208(5) Uani 1 1 d . . . . .
H76 H 0.345935 0.669945 0.049741 0.025 Uiso 1 1 calc R U . . .
C81 C 0.5529(2) 0.93217(17) 0.17694(16) 0.0159(4) Uani 1 1 d . . . . .
C82 C 0.6251(2) 0.90675(18) 0.10436(17) 0.0198(5) Uani 1 1 d . . . . .
H82 H 0.582027 0.870622 0.037604 0.024 Uiso 1 1 calc R U . . .
C83 C 0.7607(2) 0.9348(2) 0.13072(19) 0.0264(5) Uani 1 1 d . . . . .
H83 H 0.807787 0.916862 0.081794 0.032 Uiso 1 1 calc R U . . .
C84 C 0.8258(2) 0.9896(2) 0.2300(2) 0.0272(5) Uani 1 1 d . . . . .
H84 H 0.916471 1.008711 0.247744 0.033 Uiso 1 1 calc R U . . .
C85 C 0.7552(2) 1.0158(2) 0.30280(19) 0.0261(5) Uani 1 1 d . . . . .
H85 H 0.798535 1.053196 0.369287 0.031 Uiso 1 1 calc R U . . .
C86 C 0.6200(2) 0.98653(19) 0.27674(17) 0.0222(5) Uani 1 1 d . . . . .
H86 H 0.573561 1.003233 0.326164 0.027 Uiso 1 1 calc R U . . .
O19 O -0.0613(2) 1.41448(15) 0.38455(14) 0.0334(4) Uani 1 1 d . . . . .
O18 O 0.1223(2) 1.35912(15) 0.33131(14) 0.0371(5) Uani 1 1 d . . . . .
O14 O 0.09890(16) 0.99900(13) 0.41842(13) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.0279(3) 1.4271(2) 0.3268(2) 0.0391(7) Uani 1 1 d . . . . .
H22A H -0.019263 1.410169 0.257947 0.047 Uiso 1 1 calc R U . . .
H22B H 0.071420 1.499320 0.353034 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2309(6) . ?
Cu1 P2 2.2457(6) . ?
Cu1 S13 2.3881(6) . ?
Cu1 S11 2.4235(7) . ?
S11 C12 1.687(2) . ?
S13 C12 1.698(2) . ?
P1 C41 1.826(2) . ?
P1 C31 1.827(2) . ?
P1 C51 1.827(2) . ?
P2 C81 1.820(2) . ?
P2 C71 1.821(2) . ?
P2 C61 1.824(2) . ?
C12 O14 1.333(3) . ?
C15 O14 1.468(3) . ?
C15 C16 1.494(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.388(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(3) . ?
C18 O18 1.379(3) . ?
C19 C20 1.367(3) . ?
C19 O19 1.374(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C31 C32 1.391(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.394(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.389(3) . ?
C51 C56 1.391(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.391(3) . ?
C61 C62 1.394(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.387(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.393(3) . ?
C71 C72 1.394(3) . ?
C72 C73 1.385(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.388(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.379(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.387(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.397(3) . ?
C81 C86 1.398(3) . ?
C82 C83 1.390(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.388(4) . ?
C83 H83 0.9300 . ?
C84 C85 1.387(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.389(3) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
O19 C22 1.425(3) . ?
O18 C22 1.422(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 125.21(2) . . ?
P1 Cu1 S13 112.79(2) . . ?
P2 Cu1 S13 110.80(2) . . ?
P1 Cu1 S11 117.51(2) . . ?
P2 Cu1 S11 104.29(2) . . ?
S13 Cu1 S11 75.29(2) . . ?
C12 S11 Cu1 81.52(8) . . ?
C12 S13 Cu1 82.40(8) . . ?
C41 P1 C31 104.10(10) . . ?
C41 P1 C51 100.65(10) . . ?
C31 P1 C51 103.91(10) . . ?
C41 P1 Cu1 117.99(7) . . ?
C31 P1 Cu1 111.88(7) . . ?
C51 P1 Cu1 116.54(7) . . ?
C81 P2 C71 103.30(10) . . ?
C81 P2 C61 104.35(10) . . ?
C71 P2 C61 102.86(10) . . ?
C81 P2 Cu1 110.98(7) . . ?
C71 P2 Cu1 117.08(7) . . ?
C61 P2 Cu1 116.68(7) . . ?
O14 C12 S11 124.39(17) . . ?
O14 C12 S13 115.12(17) . . ?
S11 C12 S13 120.48(13) . . ?
O14 C15 C16 108.02(19) . . ?
O14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O14 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C21 C16 C17 120.3(2) . . ?
C21 C16 C15 119.5(2) . . ?
C17 C16 C15 120.2(2) . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
C17 C18 C19 122.4(2) . . ?
C17 C18 O18 127.7(2) . . ?
C19 C18 O18 110.0(2) . . ?
C20 C19 O19 127.7(2) . . ?
C20 C19 C18 122.3(2) . . ?
O19 C19 C18 110.0(2) . . ?
C19 C20 C21 116.3(2) . . ?
C19 C20 H20 121.9 . . ?
C21 C20 H20 121.9 . . ?
C16 C21 C20 122.2(2) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 P1 123.18(18) . . ?
C36 C31 P1 117.90(17) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 P1 119.09(17) . . ?
C42 C41 P1 122.60(16) . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.6(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 119.29(19) . . ?
C52 C51 P1 117.10(17) . . ?
C56 C51 P1 123.29(17) . . ?
C51 C52 C53 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.0(2) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C66 C61 C62 118.4(2) . . ?
C66 C61 P2 118.83(18) . . ?
C62 C61 P2 122.76(19) . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.4(2) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C76 C71 C72 119.0(2) . . ?
C76 C71 P2 118.06(16) . . ?
C72 C71 P2 122.92(18) . . ?
C73 C72 C71 120.6(2) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.8(2) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 120.1(2) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.2(2) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.4(2) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
C82 C81 C86 118.5(2) . . ?
C82 C81 P2 123.84(17) . . ?
C86 C81 P2 117.43(16) . . ?
C83 C82 C81 120.8(2) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C84 C83 C82 120.0(2) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.8(2) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.3(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.6(2) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C19 O19 C22 105.6(2) . . ?
C18 O18 C22 105.4(2) . . ?
C12 O14 C15 120.92(18) . . ?
O18 C22 O19 109.0(2) . . ?
O18 C22 H22A 109.9 . . ?
O19 C22 H22A 109.9 . . ?
O18 C22 H22B 109.9 . . ?
O19 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1532639'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H72 Cl2 Cu2 O3 P4 S4'
_chemical_formula_weight         1567.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3449(5)
_cell_length_b                   12.7287(7)
_cell_length_c                   15.8185(9)
_cell_angle_alpha                70.758(5)
_cell_angle_beta                 85.568(5)
_cell_angle_gamma                78.127(5)
_cell_volume                     1924.40(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13687
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07


_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_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            13687
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         30.00
_reflns_number_total             10762
_reflns_number_gt                7883
_reflns_threshold_expression     >2sigma(I)

_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 (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1331P)²+2.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10762
_refine_ls_number_parameters     450
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.939
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38376(4) 0.04086(3) 0.24369(3) 0.02652(13) Uani 1 1 d . . .
S11 S 0.20106(9) 0.12892(8) 0.13883(6) 0.0328(2) Uani 1 1 d . . .
C12 C 0.1405(3) 0.1838(3) 0.2197(2) 0.0288(7) Uani 1 1 d U . .
S13 S 0.22178(9) 0.14750(8) 0.31745(6) 0.0324(2) Uani 1 1 d . . .
O14 O 0.0256(3) 0.2579(2) 0.21341(17) 0.0388(6) Uani 1 1 d . . .
C15 C -0.0526(4) 0.2927(4) 0.1336(3) 0.0457(10) Uani 1 1 d . . .
H15A H -0.1455 0.3059 0.1497 0.055 Uiso 1 1 calc R . .
H15B H -0.0367 0.2321 0.1075 0.055 Uiso 1 1 calc R . .
C16 C -0.0207(4) 0.3995(3) 0.0648(3) 0.0384(9) Uani 1 1 d . . .
C17 C -0.0178(4) 0.4104(4) -0.0253(3) 0.0472(10) Uani 1 1 d . . .
H17 H -0.0308 0.3506 -0.0430 0.057 Uiso 1 1 calc R . .
C18 C -0.0041(4) 0.4903(4) 0.0891(3) 0.0467(10) Uani 1 1 d . . .
H18 H -0.0077 0.4846 0.1494 0.056 Uiso 1 1 calc R . .
P1 P 0.55547(8) 0.13349(7) 0.21112(5) 0.02334(18) Uani 1 1 d . . .
C21 C 0.6642(3) 0.0948(3) 0.3066(2) 0.0259(6) Uani 1 1 d . . .
C22 C 0.8009(4) 0.0765(4) 0.2998(2) 0.0357(8) Uani 1 1 d . . .
H22 H 0.8423 0.0809 0.2448 0.043 Uiso 1 1 calc R . .
C23 C 0.8761(4) 0.0514(5) 0.3760(3) 0.0504(12) Uani 1 1 d . . .
H23 H 0.9677 0.0406 0.3711 0.061 Uiso 1 1 calc R . .
C24 C 0.8158(4) 0.0423(4) 0.4584(3) 0.0455(10) Uani 1 1 d . . .
H24 H 0.8669 0.0239 0.5090 0.055 Uiso 1 1 calc R . .
C25 C 0.6804(4) 0.0607(3) 0.4657(2) 0.0362(8) Uani 1 1 d . . .
H25 H 0.6398 0.0554 0.5212 0.043 Uiso 1 1 calc R . .
C26 C 0.6040(4) 0.0872(3) 0.3903(2) 0.0312(7) Uani 1 1 d . . .
H26 H 0.5124 0.1000 0.3955 0.037 Uiso 1 1 calc R . .
C31 C 0.6694(3) 0.1179(3) 0.1194(2) 0.0266(6) Uani 1 1 d . . .
C32 C 0.7273(4) 0.0084(3) 0.1204(3) 0.0352(8) Uani 1 1 d . . .
H32 H 0.7093 -0.0536 0.1675 0.042 Uiso 1 1 calc R . .
C33 C 0.8116(4) -0.0088(4) 0.0515(3) 0.0459(10) Uani 1 1 d . . .
H33 H 0.8515 -0.0819 0.0532 0.055 Uiso 1 1 calc R . .
C34 C 0.8360(4) 0.0828(4) -0.0193(3) 0.0430(10) Uani 1 1 d . . .
H34 H 0.8921 0.0717 -0.0657 0.052 Uiso 1 1 calc R . .
C35 C 0.7775(4) 0.1905(4) -0.0215(3) 0.0409(9) Uani 1 1 d . . .
H35 H 0.7928 0.2521 -0.0700 0.049 Uiso 1 1 calc R . .
C36 C 0.6957(4) 0.2083(3) 0.0479(2) 0.0334(7) Uani 1 1 d . . .
H36 H 0.6583 0.2818 0.0464 0.040 Uiso 1 1 calc R . .
C41 C 0.5096(3) 0.2877(3) 0.1836(2) 0.0262(6) Uani 1 1 d . . .
C42 C 0.5773(4) 0.3483(3) 0.2175(3) 0.0369(8) Uani 1 1 d . . .
H42 H 0.6448 0.3104 0.2584 0.044 Uiso 1 1 calc R . .
C43 C 0.5436(5) 0.4665(3) 0.1900(3) 0.0477(11) Uani 1 1 d . . .
H43 H 0.5885 0.5072 0.2130 0.057 Uiso 1 1 calc R . .
C44 C 0.4449(5) 0.5230(3) 0.1292(3) 0.0458(10) Uani 1 1 d . . .
H44 H 0.4247 0.6018 0.1100 0.055 Uiso 1 1 calc R . .
C45 C 0.3754(4) 0.4635(3) 0.0965(3) 0.0410(9) Uani 1 1 d . . .
H45 H 0.3077 0.5020 0.0558 0.049 Uiso 1 1 calc R . .
C46 C 0.4067(4) 0.3456(3) 0.1244(2) 0.0341(7) Uani 1 1 d . . .
H46 H 0.3584 0.3055 0.1034 0.041 Uiso 1 1 calc R . .
P2 P 0.41399(9) -0.14958(7) 0.28827(6) 0.02713(19) Uani 1 1 d . . .
C51 C 0.4877(4) -0.2292(3) 0.3980(2) 0.0307(7) Uani 1 1 d . . .
C52 C 0.5976(4) -0.1964(3) 0.4199(3) 0.0372(8) Uani 1 1 d . . .
H52 H 0.6322 -0.1379 0.3784 0.045 Uiso 1 1 calc R . .
C53 C 0.6553(5) -0.2502(4) 0.5027(3) 0.0487(10) Uani 1 1 d . . .
H53 H 0.7289 -0.2280 0.5168 0.058 Uiso 1 1 calc R . .
C54 C 0.6038(6) -0.3375(4) 0.5652(3) 0.0600(14) Uani 1 1 d . . .
H54 H 0.6427 -0.3737 0.6210 0.072 Uiso 1 1 calc R . .
C55 C 0.4958(6) -0.3697(4) 0.5441(3) 0.0582(13) Uani 1 1 d . . .
H55 H 0.4613 -0.4279 0.5860 0.070 Uiso 1 1 calc R . .
C56 C 0.4369(5) -0.3165(4) 0.4608(3) 0.0441(10) Uani 1 1 d . . .
H56 H 0.3635 -0.3393 0.4472 0.053 Uiso 1 1 calc R . .
C61 C 0.2696(4) -0.2112(3) 0.2863(3) 0.0353(8) Uani 1 1 d . . .
C62 C 0.2821(4) -0.3183(4) 0.2781(3) 0.0412(9) Uani 1 1 d . . .
H62 H 0.3656 -0.3607 0.2738 0.049 Uiso 1 1 calc R . .
C63 C 0.1707(6) -0.3623(5) 0.2762(4) 0.0587(13) Uani 1 1 d . . .
H63 H 0.1794 -0.4340 0.2709 0.070 Uiso 1 1 calc R . .
C64 C 0.0462(6) -0.2989(6) 0.2823(5) 0.085(2) Uani 1 1 d . . .
H64 H -0.0288 -0.3283 0.2818 0.102 Uiso 1 1 calc R . .
C65 C 0.0344(6) -0.1925(5) 0.2890(6) 0.107(3) Uani 1 1 d . . .
H65 H -0.0493 -0.1498 0.2921 0.128 Uiso 1 1 calc R . .
C66 C 0.1451(5) -0.1475(4) 0.2912(4) 0.0654(16) Uani 1 1 d . . .
H66 H 0.1357 -0.0753 0.2959 0.078 Uiso 1 1 calc R . .
C71 C 0.5272(3) -0.2032(3) 0.2118(2) 0.0282(7) Uani 1 1 d . . .
C72 C 0.6413(4) -0.2845(3) 0.2381(2) 0.0345(8) Uani 1 1 d . . .
H72 H 0.6618 -0.3175 0.2985 0.041 Uiso 1 1 calc R . .
C73 C 0.7256(4) -0.3167(4) 0.1737(3) 0.0423(9) Uani 1 1 d . . .
H73 H 0.8024 -0.3708 0.1912 0.051 Uiso 1 1 calc R . .
C74 C 0.6941(4) -0.2675(4) 0.0829(3) 0.0437(10) Uani 1 1 d . . .
H74 H 0.7494 -0.2900 0.0403 0.052 Uiso 1 1 calc R . .
C75 C 0.5824(4) -0.1861(4) 0.0563(3) 0.0415(9) Uani 1 1 d . . .
H75 H 0.5626 -0.1530 -0.0042 0.050 Uiso 1 1 calc R . .
C76 C 0.4988(4) -0.1534(4) 0.1199(2) 0.0357(8) Uani 1 1 d . . .
H76 H 0.4233 -0.0981 0.1017 0.043 Uiso 1 1 calc R . .
Cl81 Cl -0.1664(3) 0.4267(3) 0.33874(19) 0.0904(12) Uani 0.50 1 d P A 1
C82 C -0.0712(12) 0.3235(11) 0.4058(8) 0.069(3) Uiso 0.50 1 d P A 1
H82A H -0.0890 0.2578 0.3938 0.083 Uiso 0.50 1 calc PR A 1
H82B H 0.0161 0.3321 0.3808 0.083 Uiso 0.50 1 calc PR A 1
Cl83 Cl -0.0486(4) 0.2807(5) 0.5069(2) 0.1192(17) Uani 0.50 1 d P A 1
O1W O 0.0121(8) 0.4231(7) 0.4517(5) 0.067(2) Uiso 0.50 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2510(10) . ?
Cu1 P1 2.2652(9) . ?
Cu1 S13 2.4120(10) . ?
Cu1 S11 2.4428(10) . ?
S11 C12 1.675(4) . ?
C12 O14 1.344(4) . ?
C12 S13 1.697(4) . ?
O14 C15 1.444(5) . ?
C15 C16 1.515(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.378(7) . ?
C16 C17 1.383(6) . ?
C17 C18 1.382(6) 2_565 ?
C17 H17 0.9300 . ?
C18 C17 1.382(6) 2_565 ?
C18 H18 0.9300 . ?
P1 C21 1.825(3) . ?
P1 C41 1.831(3) . ?
P1 C31 1.834(3) . ?
C21 C22 1.387(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.378(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.389(5) . ?
C41 C42 1.389(5) . ?
C42 C43 1.397(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
P2 C71 1.816(4) . ?
P2 C51 1.830(4) . ?
P2 C61 1.831(4) . ?
C51 C56 1.389(5) . ?
C51 C52 1.392(6) . ?
C52 C53 1.380(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.386(6) . ?
C61 C62 1.391(6) . ?
C62 C63 1.388(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.372(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.388(5) . ?
C71 C76 1.408(5) . ?
C72 C73 1.400(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.398(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.372(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.388(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
Cl81 C82 1.591(12) . ?
C82 Cl83 1.530(12) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 122.06(4) . . ?
P2 Cu1 S13 120.41(4) . . ?
P1 Cu1 S13 105.26(4) . . ?
P2 Cu1 S11 111.56(4) . . ?
P1 Cu1 S11 113.62(3) . . ?
S13 Cu1 S11 74.52(3) . . ?
C12 S11 Cu1 81.74(12) . . ?
O14 C12 S11 123.6(3) . . ?
O14 C12 S13 115.1(3) . . ?
S11 C12 S13 121.3(2) . . ?
C12 S13 Cu1 82.27(12) . . ?
C12 O14 C15 119.5(3) . . ?
O14 C15 C16 112.2(4) . . ?
O14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
O14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C18 C16 C17 118.6(4) . . ?
C18 C16 C15 121.4(4) . . ?
C17 C16 C15 119.8(4) . . ?
C18 C17 C16 120.4(5) 2_565 . ?
C18 C17 H17 119.8 2_565 . ?
C16 C17 H17 119.8 . . ?
C16 C18 C17 120.9(4) . 2_565 ?
C16 C18 H18 119.5 . . ?
C17 C18 H18 119.5 2_565 . ?
C21 P1 C41 102.15(15) . . ?
C21 P1 C31 103.58(15) . . ?
C41 P1 C31 102.35(15) . . ?
C21 P1 Cu1 112.22(11) . . ?
C41 P1 Cu1 115.02(11) . . ?
C31 P1 Cu1 119.46(11) . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 123.7(3) . . ?
C26 C21 P1 117.2(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 P1 123.4(3) . . ?
C32 C31 P1 117.9(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.5(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 P1 118.6(3) . . ?
C42 C41 P1 122.0(3) . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.4(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C71 P2 C51 103.33(16) . . ?
C71 P2 C61 102.10(17) . . ?
C51 P2 C61 104.70(17) . . ?
C71 P2 Cu1 109.77(12) . . ?
C51 P2 Cu1 118.04(12) . . ?
C61 P2 Cu1 116.95(13) . . ?
C56 C51 C52 119.0(4) . . ?
C56 C51 P2 123.6(3) . . ?
C52 C51 P2 117.3(3) . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.0(4) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C66 C61 C62 119.7(4) . . ?
C66 C61 P2 118.5(3) . . ?
C62 C61 P2 121.8(3) . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.8(5) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.7(5) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.2(6) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.3(5) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C72 C71 C76 119.1(3) . . ?
C72 C71 P2 124.2(3) . . ?
C76 C71 P2 116.6(3) . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 119.9(4) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 120.7(4) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
Cl83 C82 Cl81 135.2(9) . . ?
Cl83 C82 H82A 103.4 . . ?
Cl81 C82 H82A 103.4 . . ?
Cl83 C82 H82B 103.4 . . ?
Cl81 C82 H82B 103.4 . . ?
H82A C82 H82B 105.2 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.030
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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 1870134'
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-05-06 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            'C80.50 H73 Cl Cu2 O3 P4 S4'
_chemical_formula_weight         1503.03

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

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

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

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

_cell_length_a                   13.0078(10)
_cell_length_b                   15.7740(13)
_cell_length_c                   36.114(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.427(2)
_cell_angle_gamma                90
_cell_volume                     7407.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111996
_cell_measurement_theta_min      2.030
_cell_measurement_theta_max      28.397

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             3116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker, Smart CCD Diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111910
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18561
_reflns_number_gt                9709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+2.8580P] 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         18561
_refine_ls_number_parameters     868
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85056(4) 0.72369(4) 0.50580(2) 0.02901(18) Uani 1 1 d . . . . .
Cu2 Cu 0.28995(4) 0.89153(4) 0.75941(2) 0.03041(19) Uani 1 1 d . . . . .
P1 P 0.74089(10) 0.68679(10) 0.45923(4) 0.0310(3) Uani 1 1 d . . . . .
P2 P 1.01715(10) 0.75748(9) 0.50080(4) 0.0291(3) Uani 1 1 d . . . . .
P3 P 0.12820(10) 0.93382(9) 0.76746(4) 0.0287(3) Uani 1 1 d . . . . .
P4 P 0.40958(10) 0.85482(10) 0.80235(4) 0.0305(3) Uani 1 1 d . . . . .
S13 S 0.75398(10) 0.83098(9) 0.53891(4) 0.0362(3) Uani 1 1 d . . . . .
C12 C 0.7525(4) 0.7520(4) 0.56997(14) 0.0344(13) Uani 1 1 d . . . . .
S11 S 0.81210(11) 0.66107(10) 0.56363(4) 0.0395(4) Uani 1 1 d . . . . .
O14 O 0.7028(3) 0.7586(2) 0.60280(10) 0.0361(9) Uani 1 1 d . . . . .
C15 C 0.6537(4) 0.8364(4) 0.61229(15) 0.0371(14) Uani 1 1 d . . . . .
H15 H 0.694383 0.884271 0.603407 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5450(4) 0.8405(4) 0.59504(15) 0.0386(14) Uani 1 1 d . . . . .
H16A H 0.548093 0.836769 0.568281 0.046 Uiso 1 1 calc R U . . .
H16B H 0.504235 0.793455 0.603795 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4967(4) 0.9224(4) 0.60580(15) 0.0462(16) Uani 1 1 d . . . . .
H17A H 0.425998 0.923318 0.596568 0.055 Uiso 1 1 calc R U . . .
H17B H 0.532806 0.968611 0.594065 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4979(4) 0.9369(4) 0.64662(15) 0.0397(14) Uani 1 1 d . . . . .
H18 H 0.473162 0.994155 0.652001 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6004(4) 0.9223(4) 0.66570(16) 0.0439(15) Uani 1 1 d . . . . .
H19A H 0.646233 0.968717 0.659895 0.053 Uiso 1 1 calc R U . . .
H19B H 0.591561 0.921961 0.692291 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6486(4) 0.8401(4) 0.65422(14) 0.0357(13) Uani 1 1 d . . . . .
H20A H 0.608216 0.792901 0.663082 0.043 Uiso 1 1 calc R U . . .
H20B H 0.717369 0.835610 0.665072 0.043 Uiso 1 1 calc R U . . .
S21 S 0.30372(11) 0.80402(10) 0.70575(4) 0.0390(4) Uani 1 1 d . . . . .
C22 C 0.3764(4) 0.8863(4) 0.69223(13) 0.0351(14) Uani 1 1 d . . . . .
S23 S 0.38515(10) 0.97683(10) 0.71644(4) 0.0360(3) Uani 1 1 d . . . . .
O24 O 0.4244(3) 0.8738(3) 0.65986(10) 0.0413(10) Uani 1 1 d . . . . .
C31 C 0.7264(4) 0.7713(4) 0.42485(15) 0.0388(14) Uani 1 1 d . . . . .
C32 C 0.7096(5) 0.8541(4) 0.43800(19) 0.0549(18) Uani 1 1 d . . . . .
H32 H 0.702156 0.862981 0.463251 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7039(5) 0.9225(5) 0.4140(2) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.695342 0.977105 0.423135 0.086 Uiso 1 1 calc R U . . .
C34 C 0.7111(5) 0.9093(6) 0.3766(2) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.704390 0.954943 0.360423 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7278(5) 0.8300(6) 0.36295(18) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.734911 0.822129 0.337627 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7344(4) 0.7614(5) 0.38675(16) 0.0482(17) Uani 1 1 d . . . . .
H36 H 0.744292 0.707469 0.377062 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6080(4) 0.6687(4) 0.47250(14) 0.0342(13) Uani 1 1 d . . . . .
C42 C 0.5887(4) 0.6222(4) 0.50367(18) 0.0530(17) Uani 1 1 d . . . . .
H42 H 0.643522 0.601442 0.518016 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4876(5) 0.6054(5) 0.5143(2) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.475625 0.574321 0.535620 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4073(4) 0.6348(4) 0.49318(19) 0.0532(18) Uani 1 1 d . . . . .
H44 H 0.340155 0.621623 0.499293 0.064 Uiso 1 1 calc R U . . .
C45 C 0.4261(4) 0.6841(5) 0.46281(18) 0.0562(19) Uani 1 1 d . . . . .
H45 H 0.370991 0.707055 0.449296 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5243(4) 0.7003(4) 0.45198(17) 0.0474(16) Uani 1 1 d . . . . .
H46 H 0.535182 0.732413 0.430854 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7721(4) 0.5925(4) 0.43262(14) 0.0323(13) Uani 1 1 d . . . . .
C52 C 0.8726(4) 0.5662(3) 0.43182(14) 0.0321(12) Uani 1 1 d . . . . .
H52 H 0.922524 0.596759 0.445034 0.038 Uiso 1 1 calc R U . . .
C53 C 0.9013(4) 0.4971(4) 0.41233(15) 0.0408(14) Uani 1 1 d . . . . .
H53 H 0.970115 0.481058 0.412317 0.049 Uiso 1 1 calc R U . . .
C54 C 0.8282(5) 0.4497(5) 0.39226(17) 0.0557(18) Uani 1 1 d . . . . .
H54 H 0.847184 0.402283 0.378761 0.067 Uiso 1 1 calc R U . . .
C55 C 0.7257(5) 0.4759(5) 0.3931(2) 0.077(3) Uani 1 1 d . . . . .
H55 H 0.675607 0.445964 0.379777 0.092 Uiso 1 1 calc R U . . .
C56 C 0.6985(4) 0.5446(5) 0.41320(19) 0.062(2) Uani 1 1 d . . . . .
H56 H 0.629576 0.559951 0.414057 0.075 Uiso 1 1 calc R U . . .
C61 C 1.0889(3) 0.6810(3) 0.47426(14) 0.0262(11) Uani 1 1 d . . . . .
C62 C 1.1060(4) 0.6011(4) 0.49019(14) 0.0341(13) Uani 1 1 d . . . . .
H62 H 1.087391 0.590887 0.514480 0.041 Uiso 1 1 calc R U . . .
C63 C 1.1505(4) 0.5376(4) 0.46978(16) 0.0380(14) Uani 1 1 d . . . . .
H63 H 1.161630 0.484298 0.480090 0.046 Uiso 1 1 calc R U . . .
C64 C 1.1790(4) 0.5547(4) 0.43291(15) 0.0395(14) Uani 1 1 d . . . . .
H64 H 1.209421 0.512205 0.419109 0.047 Uiso 1 1 calc R U . . .
C65 C 1.1629(4) 0.6314(4) 0.41752(16) 0.0367(13) Uani 1 1 d . . . . .
H65 H 1.182761 0.641788 0.393374 0.044 Uiso 1 1 calc R U . . .
C66 C 1.1165(4) 0.6950(4) 0.43777(15) 0.0338(13) Uani 1 1 d . . . . .
H66 H 1.103799 0.747512 0.426861 0.041 Uiso 1 1 calc R U . . .
C71 C 1.0396(4) 0.8575(3) 0.47757(14) 0.0316(12) Uani 1 1 d . . . . .
C72 C 0.9558(4) 0.9038(4) 0.46508(15) 0.0427(15) Uani 1 1 d . . . . .
H72 H 0.889675 0.883872 0.469045 0.051 Uiso 1 1 calc R U . . .
C73 C 0.9695(5) 0.9810(4) 0.44642(16) 0.0508(17) Uani 1 1 d . . . . .
H73 H 0.912429 1.011413 0.437853 0.061 Uiso 1 1 calc R U . . .
C74 C 1.0656(5) 1.0117(4) 0.44077(17) 0.0511(17) Uani 1 1 d . . . . .
H74 H 1.074770 1.062946 0.428524 0.061 Uiso 1 1 calc R U . . .
C75 C 1.1503(5) 0.9649(4) 0.45369(19) 0.0539(18) Uani 1 1 d . . . . .
H75 H 1.216163 0.985684 0.450061 0.065 Uiso 1 1 calc R U . . .
C76 C 1.1386(5) 0.8905(4) 0.47129(19) 0.0533(17) Uani 1 1 d . . . . .
H76 H 1.196333 0.860376 0.479404 0.064 Uiso 1 1 calc R U . . .
C81 C 1.0961(4) 0.7662(4) 0.54307(14) 0.0358(13) Uani 1 1 d . . . . .
C82 C 1.2033(4) 0.7568(4) 0.54231(17) 0.0510(17) Uani 1 1 d . . . . .
H82 H 1.234684 0.741177 0.520469 0.061 Uiso 1 1 calc R U . . .
C83 C 1.2626(5) 0.7709(5) 0.57427(19) 0.067(2) Uani 1 1 d . . . . .
H83 H 1.333813 0.766958 0.573568 0.080 Uiso 1 1 calc R U . . .
C84 C 1.2153(6) 0.7909(4) 0.6075(2) 0.064(2) Uani 1 1 d . . . . .
H84 H 1.254879 0.799332 0.628978 0.077 Uiso 1 1 calc R U . . .
C85 C 1.1092(5) 0.7983(4) 0.60831(17) 0.0472(16) Uani 1 1 d . . . . .
H85 H 1.077592 0.811506 0.630390 0.057 Uiso 1 1 calc R U . . .
C86 C 1.0491(4) 0.7857(3) 0.57569(14) 0.0344(13) Uani 1 1 d . . . . .
H86 H 0.977851 0.790461 0.576254 0.041 Uiso 1 1 calc R U . . .
C91 C 0.0491(4) 0.9493(3) 0.72569(14) 0.0311(12) Uani 1 1 d . . . . .
C92 C -0.0580(4) 0.9390(4) 0.72577(16) 0.0439(15) Uani 1 1 d . . . . .
H92 H -0.089895 0.921061 0.747165 0.053 Uiso 1 1 calc R U . . .
C93 C -0.1165(5) 0.9558(4) 0.69387(18) 0.0522(17) Uani 1 1 d . . . . .
H93 H -0.187672 0.949831 0.693988 0.063 Uiso 1 1 calc R U . . .
C94 C -0.0699(5) 0.9806(4) 0.66276(17) 0.0513(17) Uani 1 1 d . . . . .
H94 H -0.109633 0.991039 0.641482 0.062 Uiso 1 1 calc R U . . .
C95 C 0.0368(5) 0.9912(4) 0.66170(15) 0.0445(15) Uani 1 1 d . . . . .
H95 H 0.067573 1.009015 0.640074 0.053 Uiso 1 1 calc R U . . .
C96 C 0.0959(4) 0.9746(3) 0.69332(14) 0.0322(12) Uani 1 1 d . . . . .
H96 H 0.167009 0.980524 0.692886 0.039 Uiso 1 1 calc R U . . .
C101 C 0.0550(4) 0.8560(4) 0.79342(15) 0.0326(13) Uani 1 1 d . . . . .
C102 C 0.0445(4) 0.7746(4) 0.77764(17) 0.0436(15) Uani 1 1 d . . . . .
H102 H 0.066831 0.764280 0.753800 0.052 Uiso 1 1 calc R U . . .
C103 C 0.0007(4) 0.7103(4) 0.7979(2) 0.0514(18) Uani 1 1 d . . . . .
H103 H -0.005956 0.656360 0.787654 0.062 Uiso 1 1 calc R U . . .
C104 C -0.0330(4) 0.7254(4) 0.83300(17) 0.0444(15) Uani 1 1 d . . . . .
H104 H -0.062141 0.681884 0.846561 0.053 Uiso 1 1 calc R U . . .
C105 C -0.0236(4) 0.8047(4) 0.84797(16) 0.0398(14) Uani 1 1 d . . . . .
H105 H -0.046722 0.814816 0.871732 0.048 Uiso 1 1 calc R U . . .
C106 C 0.0193(4) 0.8693(4) 0.82851(14) 0.0327(13) Uani 1 1 d . . . . .
H106 H 0.024521 0.922887 0.839084 0.039 Uiso 1 1 calc R U . . .
C111 C 0.1123(4) 1.0325(3) 0.79320(13) 0.0288(12) Uani 1 1 d . . . . .
C112 C 0.0222(4) 1.0781(4) 0.79360(16) 0.0436(15) Uani 1 1 d . . . . .
H112 H -0.034197 1.059114 0.779589 0.052 Uiso 1 1 calc R U . . .
C113 C 0.0131(5) 1.1509(4) 0.81411(16) 0.0486(16) Uani 1 1 d . . . . .
H113 H -0.048737 1.180571 0.814167 0.058 Uiso 1 1 calc R U . . .
C114 C 0.0959(5) 1.1791(4) 0.83436(17) 0.0465(15) Uani 1 1 d . . . . .
H114 H 0.090981 1.228332 0.848378 0.056 Uiso 1 1 calc R U . . .
C115 C 0.1854(5) 1.1355(4) 0.83407(18) 0.0539(17) Uani 1 1 d . . . . .
H115 H 0.241838 1.155340 0.847797 0.065 Uiso 1 1 calc R U . . .
C116 C 0.1941(4) 1.0616(4) 0.81358(15) 0.0409(14) Uani 1 1 d . . . . .
H116 H 0.255943 1.031976 0.813794 0.049 Uiso 1 1 calc R U . . .
C121 C 0.4362(4) 0.9427(4) 0.83333(14) 0.0328(13) Uani 1 1 d . . . . .
C122 C 0.4715(4) 1.0191(4) 0.81880(17) 0.0430(15) Uani 1 1 d . . . . .
H122 H 0.486851 1.022265 0.793826 0.052 Uiso 1 1 calc R U . . .
C123 C 0.4840(4) 1.0900(4) 0.84079(18) 0.0482(16) Uani 1 1 d . . . . .
H123 H 0.509977 1.139643 0.830774 0.058 Uiso 1 1 calc R U . . .
C124 C 0.4580(4) 1.0875(4) 0.87784(19) 0.0466(16) Uani 1 1 d . . . . .
H124 H 0.464756 1.135793 0.892491 0.056 Uiso 1 1 calc R U . . .
C125 C 0.4229(4) 1.0145(4) 0.89247(17) 0.0463(16) Uani 1 1 d . . . . .
H125 H 0.405470 1.012589 0.917277 0.056 Uiso 1 1 calc R U . . .
C126 C 0.4126(4) 0.9416(4) 0.87054(15) 0.0356(13) Uani 1 1 d . . . . .
H126 H 0.389508 0.891605 0.881136 0.043 Uiso 1 1 calc R U . . .
C131 C 0.3791(4) 0.7676(3) 0.83300(13) 0.0303(12) Uani 1 1 d . . . . .
C132 C 0.2776(4) 0.7450(4) 0.83713(15) 0.0382(14) Uani 1 1 d . . . . .
H132 H 0.226370 0.772775 0.823434 0.046 Uiso 1 1 calc R U . . .
C133 C 0.2511(4) 0.6804(4) 0.86187(17) 0.0434(15) Uani 1 1 d . . . . .
H133 H 0.182483 0.665973 0.864863 0.052 Uiso 1 1 calc R U . . .
C134 C 0.3268(5) 0.6388(4) 0.88154(16) 0.0433(15) Uani 1 1 d . . . . .
H134 H 0.309781 0.595943 0.897990 0.052 Uiso 1 1 calc R U . . .
C135 C 0.4275(4) 0.6602(4) 0.87700(16) 0.0447(15) Uani 1 1 d . . . . .
H135 H 0.478507 0.630954 0.890190 0.054 Uiso 1 1 calc R U . . .
C136 C 0.4547(4) 0.7237(4) 0.85354(15) 0.0402(14) Uani 1 1 d . . . . .
H136 H 0.523687 0.737790 0.851184 0.048 Uiso 1 1 calc R U . . .
C141 C 0.5374(4) 0.8243(4) 0.78581(14) 0.0323(13) Uani 1 1 d . . . . .
C142 C 0.5407(4) 0.7629(4) 0.75935(16) 0.0498(17) Uani 1 1 d . . . . .
H142 H 0.479643 0.740102 0.749821 0.060 Uiso 1 1 calc R U . . .
C143 C 0.6348(5) 0.7334(5) 0.74626(16) 0.0542(18) Uani 1 1 d . . . . .
H143 H 0.636488 0.690424 0.728644 0.065 Uiso 1 1 calc R U . . .
C144 C 0.7237(5) 0.7687(5) 0.75978(17) 0.0543(18) Uani 1 1 d . . . . .
H144 H 0.786626 0.750326 0.751078 0.065 Uiso 1 1 calc R U . . .
C145 C 0.7209(4) 0.8317(5) 0.78637(18) 0.0578(19) Uani 1 1 d . . . . .
H145 H 0.781901 0.855338 0.795504 0.069 Uiso 1 1 calc R U . . .
C146 C 0.6281(4) 0.8596(4) 0.79940(16) 0.0498(16) Uani 1 1 d . . . . .
H146 H 0.626458 0.901968 0.817270 0.060 Uiso 1 1 calc R U . . .
O1W O 0.4087(5) 0.9430(5) 0.5016(2) 0.0329(13) Uani 0.5 1 d . U P . .
O2W O 0.4494(5) 0.9279(5) 0.4882(2) 0.0329(13) Uani 0.5 1 d . U P . .
C1 C 0.7373(7) 1.1142(6) 0.7453(3) 0.060(4) Uani 0.5 1 d D . P . .
H91A H 0.738845 1.175619 0.744665 0.072 Uiso 0.5 1 calc R U P . .
H91B H 0.792133 1.092870 0.730165 0.072 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.6203(3) 1.0778(3) 0.72864(10) 0.0682(10) Uani 0.5 1 d D . P . .
Cl2 Cl 0.7550(2) 1.0762(3) 0.79361(11) 0.0677(10) Uani 0.5 1 d D . P . .


_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 P2 2.2432(14) . ?
Cu1 P1 2.2545(14) . ?
Cu1 S11 2.3750(16) . ?
Cu1 S13 2.4388(15) . ?
Cu2 P3 2.2331(14) . ?
Cu2 P4 2.2452(14) . ?
Cu2 S21 2.3897(15) . ?
Cu2 S23 2.4185(15) . ?
P1 C51 1.821(5) . ?
P1 C41 1.828(5) . ?
P1 C31 1.828(6) . ?
P2 C71 1.814(6) . ?
P2 C61 1.814(5) . ?
P2 C81 1.824(5) . ?
P3 C91 1.821(5) . ?
P3 C101 1.826(5) . ?
P3 C111 1.827(5) . ?
P4 C121 1.809(6) . ?
P4 C131 1.816(5) . ?
P4 C141 1.844(5) . ?
S13 C12 1.677(6) . ?
C12 O14 1.369(6) . ?
C12 S11 1.649(6) . ?
O14 C15 1.429(6) . ?
C15 C20 1.518(7) . ?
C15 C16 1.533(7) . ?
C15 H15 0.9800 . ?
C16 C17 1.492(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.491(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O24 1.467(7) . ?
C18 C19 1.504(7) . ?
C18 H18 0.9800 . ?
C19 C20 1.504(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
S21 C22 1.685(6) . ?
C22 O24 1.354(6) . ?
C22 S23 1.677(6) . ?
C31 C36 1.391(8) . ?
C31 C32 1.409(9) . ?
C32 C33 1.386(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.372(8) . ?
C41 C46 1.394(7) . ?
C42 C43 1.404(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.371(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.373(7) . ?
C51 C56 1.396(7) . ?
C52 C53 1.355(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.398(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.355(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.392(7) . ?
C61 C62 1.400(7) . ?
C62 C63 1.379(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.417(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.345(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.380(7) . ?
C71 C76 1.412(8) . ?
C72 C73 1.405(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.361(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.396(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.346(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.375(7) . ?
C81 C82 1.404(7) . ?
C82 C83 1.390(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.398(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.385(9) . ?
C84 H84 0.9300 . ?
C85 C86 1.412(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.390(7) . ?
C91 C92 1.403(7) . ?
C92 C93 1.390(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.348(9) . ?
C93 H93 0.9300 . ?
C94 C95 1.399(8) . ?
C94 H94 0.9300 . ?
C95 C96 1.386(7) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C101 C106 1.376(7) . ?
C101 C102 1.411(8) . ?
C102 C103 1.381(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.373(9) . ?
C103 H103 0.9300 . ?
C104 C105 1.367(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.364(8) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C111 C116 1.359(7) . ?
C111 C112 1.376(7) . ?
C112 C113 1.374(8) . ?
C112 H112 0.9300 . ?
C113 C114 1.362(8) . ?
C113 H113 0.9300 . ?
C114 C115 1.352(8) . ?
C114 H114 0.9300 . ?
C115 C116 1.387(8) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C126 1.386(7) . ?
C121 C122 1.397(8) . ?
C122 C123 1.378(8) . ?
C122 H122 0.9300 . ?
C123 C124 1.389(9) . ?
C123 H123 0.9300 . ?
C124 C125 1.352(9) . ?
C124 H124 0.9300 . ?
C125 C126 1.400(8) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.379(7) . ?
C131 C136 1.400(7) . ?
C132 C133 1.404(8) . ?
C132 H132 0.9300 . ?
C133 C134 1.367(8) . ?
C133 H133 0.9300 . ?
C134 C135 1.367(8) . ?
C134 H134 0.9300 . ?
C135 C136 1.364(8) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C141 C142 1.363(8) . ?
C141 C146 1.383(8) . ?
C142 C143 1.402(8) . ?
C142 H142 0.9300 . ?
C143 C144 1.364(9) . ?
C143 H143 0.9300 . ?
C144 C145 1.383(9) . ?
C144 H144 0.9300 . ?
C145 C146 1.379(8) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
O1W O2W 0.765(7) . ?
C1 Cl1 1.721(8) . ?
C1 Cl2 1.853(8) . ?
C1 H91A 0.9700 . ?
C1 H91B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 126.57(6) . . ?
P2 Cu1 S11 113.25(6) . . ?
P1 Cu1 S11 113.91(6) . . ?
P2 Cu1 S13 112.65(6) . . ?
P1 Cu1 S13 102.76(5) . . ?
S11 Cu1 S13 74.64(5) . . ?
P3 Cu2 P4 128.78(5) . . ?
P3 Cu2 S21 111.59(5) . . ?
P4 Cu2 S21 110.27(6) . . ?
P3 Cu2 S23 114.61(6) . . ?
P4 Cu2 S23 103.27(5) . . ?
S21 Cu2 S23 75.58(5) . . ?
C51 P1 C41 103.6(2) . . ?
C51 P1 C31 104.9(3) . . ?
C41 P1 C31 102.1(2) . . ?
C51 P1 Cu1 117.33(17) . . ?
C41 P1 Cu1 115.44(17) . . ?
C31 P1 Cu1 111.79(19) . . ?
C71 P2 C61 104.1(2) . . ?
C71 P2 C81 103.2(3) . . ?
C61 P2 C81 101.9(2) . . ?
C71 P2 Cu1 114.26(18) . . ?
C61 P2 Cu1 113.27(16) . . ?
C81 P2 Cu1 118.39(19) . . ?
C91 P3 C101 103.0(2) . . ?
C91 P3 C111 103.8(2) . . ?
C101 P3 C111 104.1(2) . . ?
C91 P3 Cu2 116.54(17) . . ?
C101 P3 Cu2 111.77(17) . . ?
C111 P3 Cu2 116.10(17) . . ?
C121 P4 C131 104.2(2) . . ?
C121 P4 C141 103.9(2) . . ?
C131 P4 C141 102.2(2) . . ?
C121 P4 Cu2 110.38(17) . . ?
C131 P4 Cu2 117.29(17) . . ?
C141 P4 Cu2 117.29(17) . . ?
C12 S13 Cu1 80.0(2) . . ?
O14 C12 S11 114.9(4) . . ?
O14 C12 S13 122.4(4) . . ?
S11 C12 S13 122.7(3) . . ?
C12 S11 Cu1 82.55(19) . . ?
C12 O14 C15 119.8(4) . . ?
O14 C15 C20 107.6(4) . . ?
O14 C15 C16 110.6(4) . . ?
C20 C15 C16 109.9(4) . . ?
O14 C15 H15 109.6 . . ?
C20 C15 H15 109.6 . . ?
C16 C15 H15 109.6 . . ?
C17 C16 C15 108.7(5) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 113.3(5) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O24 C18 C17 103.2(5) . . ?
O24 C18 C19 108.9(5) . . ?
C17 C18 C19 114.6(5) . . ?
O24 C18 H18 110.0 . . ?
C17 C18 H18 110.0 . . ?
C19 C18 H18 110.0 . . ?
C20 C19 C18 112.1(5) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 109.7(5) . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C15 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 S21 Cu2 81.03(18) . . ?
O24 C22 S23 123.2(4) . . ?
O24 C22 S21 114.4(4) . . ?
S23 C22 S21 122.4(3) . . ?
C22 S23 Cu2 80.30(19) . . ?
C22 O24 C18 120.1(4) . . ?
C36 C31 C32 117.0(6) . . ?
C36 C31 P1 125.5(5) . . ?
C32 C31 P1 117.5(4) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.4(7) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 P1 119.5(4) . . ?
C46 C41 P1 122.4(5) . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 121.3(6) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 120.3(6) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C51 C56 117.9(5) . . ?
C52 C51 P1 118.9(4) . . ?
C56 C51 P1 123.3(4) . . ?
C53 C52 C51 121.9(5) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 117.9(6) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 H54 121.1 . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 121.1(6) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C66 C61 C62 119.3(5) . . ?
C66 C61 P2 122.9(4) . . ?
C62 C61 P2 117.4(4) . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 119.2(6) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 121.2(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 119.8(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 120.6(5) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C71 C76 117.9(5) . . ?
C72 C71 P2 118.5(4) . . ?
C76 C71 P2 123.6(4) . . ?
C71 C72 C73 120.5(6) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.6(6) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 118.8(6) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 121.5(6) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C71 120.8(6) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C86 C81 C82 120.3(5) . . ?
C86 C81 P2 118.7(4) . . ?
C82 C81 P2 121.0(4) . . ?
C83 C82 C81 119.8(6) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.2(6) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 119.8(6) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.1(6) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 119.8(5) . . ?
C81 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C96 C91 C92 119.4(5) . . ?
C96 C91 P3 119.0(4) . . ?
C92 C91 P3 121.6(4) . . ?
C93 C92 C91 120.0(6) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 119.8(6) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 121.6(5) . . ?
C93 C94 H94 119.2 . . ?
C95 C94 H94 119.2 . . ?
C96 C95 C94 119.0(6) . . ?
C96 C95 H95 120.5 . . ?
C94 C95 H95 120.5 . . ?
C95 C96 C91 120.1(5) . . ?
C95 C96 H96 119.9 . . ?
C91 C96 H96 120.0 . . ?
C106 C101 C102 118.6(5) . . ?
C106 C101 P3 124.2(4) . . ?
C102 C101 P3 116.8(4) . . ?
C103 C102 C101 119.5(6) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C104 C103 C102 120.4(6) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C105 C104 C103 119.8(6) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C106 C105 C104 120.8(5) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C101 120.9(5) . . ?
C105 C106 H106 119.6 . . ?
C101 C106 H106 119.6 . . ?
C116 C111 C112 118.2(5) . . ?
C116 C111 P3 117.8(4) . . ?
C112 C111 P3 124.0(4) . . ?
C111 C112 C113 121.9(5) . . ?
C111 C112 H112 119.1 . . ?
C113 C112 H112 119.1 . . ?
C114 C113 C112 119.0(6) . . ?
C114 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C115 C114 C113 120.0(6) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.9(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C111 C116 C115 120.0(6) . . ?
C111 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C126 C121 C122 117.2(5) . . ?
C126 C121 P4 123.2(4) . . ?
C122 C121 P4 119.2(4) . . ?
C123 C122 C121 121.2(6) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 120.3(6) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 119.5(6) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.5(6) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 121.2(6) . . ?
C121 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C132 C131 C136 118.5(5) . . ?
C132 C131 P4 119.0(4) . . ?
C136 C131 P4 122.5(4) . . ?
C131 C132 C133 120.5(5) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C134 C133 C132 119.6(5) . . ?
C134 C133 H133 120.2 . . ?
C132 C133 H133 120.2 . . ?
C135 C134 C133 119.9(6) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C136 C135 C134 121.4(6) . . ?
C136 C135 H135 119.3 . . ?
C134 C135 H135 119.3 . . ?
C135 C136 C131 120.1(5) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C142 C141 C146 119.5(5) . . ?
C142 C141 P4 117.2(4) . . ?
C146 C141 P4 123.2(4) . . ?
C141 C142 C143 121.1(6) . . ?
C141 C142 H142 119.5 . . ?
C143 C142 H142 119.5 . . ?
C144 C143 C142 118.9(6) . . ?
C144 C143 H143 120.5 . . ?
C142 C143 H143 120.5 . . ?
C143 C144 C145 120.3(6) . . ?
C143 C144 H144 119.8 . . ?
C145 C144 H144 119.8 . . ?
C146 C145 C144 120.3(6) . . ?
C146 C145 H145 119.8 . . ?
C144 C145 H145 119.8 . . ?
C145 C146 C141 119.8(6) . . ?
C145 C146 H146 120.1 . . ?
C141 C146 H146 120.1 . . ?
Cl1 C1 Cl2 108.1(5) . . ?
Cl1 C1 H91A 110.1 . . ?
Cl2 C1 H91A 110.1 . . ?
Cl1 C1 H91B 110.1 . . ?
Cl2 C1 H91B 110.1 . . ?
H91A C1 H91B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16A S13 0.97 2.91 3.435(6) 115.3 .
C19 H19B S23 0.97 2.97 3.492(6) 114.8 .
C19 H19B Cl1 0.97 2.81 3.349(7) 116.1 .
C32 H32 S13 0.93 2.84 3.693(7) 152.6 .
C42 H42 S11 0.93 2.87 3.632(6) 140.2 .
C86 H86 S11 0.93 3.00 3.672(6) 130.9 .
C96 H96 S23 0.93 2.94 3.834(5) 161.0 .
C112 H112 Cl2 0.93 2.81 3.476(7) 129.0 1_455
C142 H142 S21 0.93 2.93 3.657(6) 135.7 .
C142 H142 Cl1 0.93 2.98 3.625(8) 127.5 2_646
C1 H91A S21 0.97 2.77 3.525(11) 135.3 2_656

_refine_diff_density_max         1.735
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.125

