# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_riv1685
_database_code_depnum_ccdc_archive 'CCDC 1529501'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Cu I N2 P, C7 H8'
_chemical_formula_sum            'C47 H55 Cu I N2 P'
_chemical_formula_weight         869.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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                   10.1058(2)
_cell_length_b                   13.4540(3)
_cell_length_c                   16.1604(3)
_cell_angle_alpha                79.2065(8)
_cell_angle_beta                 79.8317(10)
_cell_angle_gamma                80.8758(9)
_cell_volume                     2106.48(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      73.58

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    7.088
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_T_max  0.7876
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15212
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         74.038
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             8243
_reflns_number_gt                7894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.2735P] 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         8243
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.047
_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
I I 0.51067(2) 0.67056(2) 0.81993(2) 0.05165(6) Uani 1 1 d . . . . .
Cu Cu 0.43246(4) 0.51258(2) 0.80672(2) 0.03820(8) Uani 1 1 d . . . . .
P P 0.49197(4) 0.36712(3) 0.75790(3) 0.02328(9) Uani 1 1 d . . . . .
N1 N 0.15239(15) 0.33017(12) 0.80141(9) 0.0245(3) Uani 1 1 d . . . . .
N2 N 0.18688(15) 0.22377(12) 0.71046(9) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.25247(17) 0.28451(13) 0.74603(10) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.02805(19) 0.29766(16) 0.79965(12) 0.0298(4) Uani 1 1 d . . . . .
H2 H -0.0565 0.3184 0.8320 0.036 Uiso 1 1 calc R U . . .
C3 C 0.04965(19) 0.23246(15) 0.74460(12) 0.0289(4) Uani 1 1 d . . . . .
H3 H -0.0167 0.1980 0.7310 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38868(18) 0.29276(14) 0.72512(11) 0.0252(3) Uani 1 1 d . . . . .
H4 H 0.4358 0.2504 0.6856 0.030 Uiso 1 1 calc R U . . .
C11 C 0.17454(18) 0.39164(15) 0.86037(11) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.1556(2) 0.49786(16) 0.83671(13) 0.0330(4) Uani 1 1 d . . . . .
C13 C 0.1818(3) 0.55589(18) 0.89391(15) 0.0460(6) Uani 1 1 d . . . . .
H13 H 0.1701 0.6282 0.8802 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2248(3) 0.50902(19) 0.97027(15) 0.0473(6) Uani 1 1 d . . . . .
H14 H 0.2436 0.5497 1.0078 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2405(2) 0.40497(18) 0.99246(13) 0.0389(5) Uani 1 1 d . . . . .
H15 H 0.2690 0.3746 1.0455 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2153(2) 0.34259(16) 0.93800(12) 0.0301(4) Uani 1 1 d . . . . .
C17 C 0.1006(3) 0.54816(17) 0.75492(14) 0.0421(5) Uani 1 1 d . . . . .
H17 H 0.1213 0.4976 0.7148 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1650(3) 0.6434(2) 0.71075(16) 0.0539(6) Uani 1 1 d . . . . .
H18A H 0.1257 0.6723 0.6588 0.065 Uiso 1 1 calc R U . . .
H18B H 0.1474 0.6940 0.7492 0.065 Uiso 1 1 calc R U . . .
H18C H 0.2630 0.6252 0.6960 0.065 Uiso 1 1 calc R U . . .
C19 C -0.0540(3) 0.5736(2) 0.7739(2) 0.0581(7) Uani 1 1 d . . . . .
H19A H -0.0891 0.6060 0.7212 0.070 Uiso 1 1 calc R U . . .
H19B H -0.0944 0.5108 0.7971 0.070 Uiso 1 1 calc R U . . .
H19C H -0.0772 0.6204 0.8155 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2281(3) 0.22747(17) 0.96411(13) 0.0405(5) Uani 1 1 d . . . . .
H20 H 0.2499 0.1970 0.9106 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3386(3) 0.1821(2) 1.01775(19) 0.0552(7) Uani 1 1 d . . . . .
H21A H 0.4255 0.2029 0.9879 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3169 0.2064 1.0727 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3450 0.1074 1.0274 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0959(3) 0.1949(3) 1.0106(3) 0.0881(13) Uani 1 1 d . . . . .
H22A H 0.0238 0.2239 0.9765 0.106 Uiso 1 1 calc R U . . .
H22B H 0.1029 0.1202 1.0203 0.106 Uiso 1 1 calc R U . . .
H22C H 0.0748 0.2192 1.0656 0.106 Uiso 1 1 calc R U . . .
C31 C 0.25304(18) 0.14061(14) 0.66713(11) 0.0235(3) Uani 1 1 d . . . . .
C32 C 0.28334(19) 0.15799(14) 0.57824(12) 0.0271(4) Uani 1 1 d . . . . .
C33 C 0.3337(2) 0.07319(17) 0.53839(13) 0.0352(4) Uani 1 1 d . . . . .
H33 H 0.3532 0.0820 0.4780 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3556(2) -0.02335(16) 0.58542(15) 0.0389(5) Uani 1 1 d . . . . .
H34 H 0.3887 -0.0801 0.5570 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3299(2) -0.03808(15) 0.67330(14) 0.0359(4) Uani 1 1 d . . . . .
H35 H 0.3481 -0.1045 0.7049 0.043 Uiso 1 1 calc R U . . .
C36 C 0.27722(19) 0.04405(15) 0.71622(12) 0.0287(4) Uani 1 1 d . . . . .
C37 C 0.2597(2) 0.26315(15) 0.52520(12) 0.0302(4) Uani 1 1 d . . . . .
H37 H 0.2498 0.3148 0.5638 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3778(3) 0.28520(18) 0.45385(14) 0.0422(5) Uani 1 1 d . . . . .
H38A H 0.3576 0.3537 0.4216 0.051 Uiso 1 1 calc R U . . .
H38B H 0.4606 0.2813 0.4786 0.051 Uiso 1 1 calc R U . . .
H38C H 0.3907 0.2347 0.4156 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1275(3) 0.2751(2) 0.48857(18) 0.0507(6) Uani 1 1 d . . . . .
H39A H 0.1130 0.3431 0.4544 0.061 Uiso 1 1 calc R U . . .
H39B H 0.1331 0.2232 0.4525 0.061 Uiso 1 1 calc R U . . .
H39C H 0.0518 0.2667 0.5353 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2482(2) 0.02616(17) 0.81302(13) 0.0352(4) Uani 1 1 d . . . . .
H40 H 0.2079 0.0928 0.8315 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3784(2) -0.0104(2) 0.85199(15) 0.0440(5) Uani 1 1 d . . . . .
H41A H 0.3565 -0.0212 0.9143 0.053 Uiso 1 1 calc R U . . .
H41B H 0.4217 -0.0746 0.8333 0.053 Uiso 1 1 calc R U . . .
H41C H 0.4405 0.0413 0.8334 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1449(3) -0.0490(3) 0.84586(16) 0.0582(7) Uani 1 1 d . . . . .
H42A H 0.1279 -0.0593 0.9083 0.070 Uiso 1 1 calc R U . . .
H42B H 0.0600 -0.0216 0.8236 0.070 Uiso 1 1 calc R U . . .
H42C H 0.1805 -0.1144 0.8267 0.070 Uiso 1 1 calc R U . . .
C51 C 0.60321(18) 0.27838(14) 0.82454(11) 0.0251(3) Uani 1 1 d . . . . .
C52 C 0.6295(2) 0.30135(17) 0.89979(13) 0.0332(4) Uani 1 1 d . . . . .
H52 H 0.5900 0.3642 0.9176 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7141(2) 0.2321(2) 0.94923(14) 0.0418(5) Uani 1 1 d . . . . .
H53 H 0.7315 0.2477 1.0010 0.050 Uiso 1 1 calc R U . . .
C54 C 0.7725(2) 0.14115(18) 0.92318(14) 0.0414(5) Uani 1 1 d . . . . .
H54 H 0.8308 0.0947 0.9568 0.050 Uiso 1 1 calc R U . . .
C55 C 0.7469(2) 0.11689(17) 0.84840(15) 0.0386(5) Uani 1 1 d . . . . .
H55 H 0.7870 0.0540 0.8307 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6620(2) 0.18547(15) 0.79965(13) 0.0329(4) Uani 1 1 d . . . . .
H56 H 0.6435 0.1689 0.7486 0.039 Uiso 1 1 calc R U . . .
C61 C 0.61419(19) 0.39634(13) 0.66109(12) 0.0262(4) Uani 1 1 d . . . . .
C62 C 0.7433(2) 0.41496(17) 0.66795(14) 0.0355(4) Uani 1 1 d . . . . .
H62 H 0.7677 0.4116 0.7226 0.043 Uiso 1 1 calc R U . . .
C63 C 0.8365(2) 0.43837(19) 0.59547(16) 0.0436(5) Uani 1 1 d . . . . .
H63 H 0.9247 0.4498 0.6009 0.052 Uiso 1 1 calc R U . . .
C64 C 0.8019(2) 0.44512(17) 0.51561(15) 0.0420(5) Uani 1 1 d . . . . .
H64 H 0.8659 0.4616 0.4662 0.050 Uiso 1 1 calc R U . . .
C65 C 0.6742(2) 0.42793(17) 0.50773(14) 0.0388(5) Uani 1 1 d . . . . .
H65 H 0.6503 0.4326 0.4527 0.047 Uiso 1 1 calc R U . . .
C66 C 0.5801(2) 0.40374(15) 0.58019(13) 0.0312(4) Uani 1 1 d . . . . .
H66 H 0.4921 0.3922 0.5743 0.037 Uiso 1 1 calc R U . . .
C1S C 0.8077(2) 0.05889(17) 0.60900(15) 0.0410(5) Uani 1 1 d . . . . .
C2S C 0.6996(3) 0.01014(19) 0.65296(16) 0.0440(5) Uani 1 1 d . . . . .
H2S H 0.6097 0.0412 0.6475 0.053 Uiso 1 1 calc R U . . .
C3S C 0.7207(3) -0.0832(2) 0.70479(18) 0.0585(7) Uani 1 1 d . . . . .
H3S H 0.6455 -0.1161 0.7346 0.070 Uiso 1 1 calc R U . . .
C4S C 0.8510(4) -0.1287(2) 0.71322(19) 0.0647(8) Uani 1 1 d . . . . .
H4S H 0.8659 -0.1927 0.7490 0.078 Uiso 1 1 calc R U . . .
C5S C 0.9595(3) -0.0806(2) 0.6695(2) 0.0603(7) Uani 1 1 d . . . . .
H5S H 1.0493 -0.1118 0.6751 0.072 Uiso 1 1 calc R U . . .
C6S C 0.9385(3) 0.0115(2) 0.61807(18) 0.0491(6) Uani 1 1 d . . . . .
H6S H 1.0141 0.0438 0.5881 0.059 Uiso 1 1 calc R U . . .
C7S C 0.7851(3) 0.1607(2) 0.5536(2) 0.0616(7) Uani 1 1 d . . . . .
H7SA H 0.6889 0.1773 0.5477 0.074 Uiso 1 1 calc R U . . .
H7SB H 0.8394 0.1583 0.4972 0.074 Uiso 1 1 calc R U . . .
H7SC H 0.8124 0.2130 0.5796 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Cu 2.4394(3) . ?
Cu P 2.2025(5) . ?
P C4 1.7596(18) . ?
P C51 1.8355(19) . ?
P C61 1.8356(19) . ?
N1 C1 1.375(2) . ?
N1 C2 1.401(2) . ?
N1 C11 1.439(2) . ?
N2 C1 1.386(2) . ?
N2 C3 1.394(2) . ?
N2 C31 1.442(2) . ?
C1 C4 1.375(3) . ?
C2 C3 1.331(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.523(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.369(3) . ?
C15 C16 1.403(3) . ?
C16 C20 1.518(3) . ?
C17 C18 1.527(4) . ?
C17 C19 1.534(4) . ?
C20 C22 1.500(4) . ?
C20 C21 1.517(3) . ?
C31 C32 1.398(2) . ?
C31 C36 1.399(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.518(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.398(3) . ?
C36 C40 1.520(3) . ?
C37 C39 1.528(3) . ?
C37 C38 1.530(3) . ?
C40 C42 1.528(3) . ?
C40 C41 1.530(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.395(3) . ?
C53 C54 1.378(4) . ?
C54 C55 1.385(3) . ?
C55 C56 1.387(3) . ?
C61 C66 1.392(3) . ?
C61 C62 1.394(3) . ?
C62 C63 1.387(3) . ?
C63 C64 1.379(4) . ?
C64 C65 1.377(3) . ?
C65 C66 1.394(3) . ?
C1S C2S 1.380(3) . ?
C1S C6S 1.393(4) . ?
C1S C7S 1.497(4) . ?
C2S C3S 1.382(4) . ?
C3S C4S 1.380(5) . ?
C4S C5S 1.378(5) . ?
C5S C6S 1.366(4) . ?

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
P Cu I 144.52(2) . . ?
C4 P C51 106.50(9) . . ?
C4 P C61 102.30(8) . . ?
C51 P C61 99.84(8) . . ?
C4 P Cu 128.41(6) . . ?
C51 P Cu 110.86(6) . . ?
C61 P Cu 104.89(6) . . ?
C1 N1 C2 109.86(15) . . ?
C1 N1 C11 125.07(15) . . ?
C2 N1 C11 124.61(15) . . ?
C1 N2 C3 109.76(14) . . ?
C1 N2 C31 125.00(15) . . ?
C3 N2 C31 122.50(15) . . ?
N1 C1 C4 131.48(16) . . ?
N1 C1 N2 104.74(14) . . ?
C4 C1 N2 123.78(16) . . ?
C3 C2 N1 107.73(16) . . ?
C2 C3 N2 107.90(16) . . ?
C1 C4 P 132.02(14) . . ?
C12 C11 C16 123.23(17) . . ?
C12 C11 N1 118.09(16) . . ?
C16 C11 N1 118.67(17) . . ?
C13 C12 C11 117.04(19) . . ?
C13 C12 C17 121.4(2) . . ?
C11 C12 C17 121.46(18) . . ?
C14 C13 C12 120.7(2) . . ?
C15 C14 C13 121.0(2) . . ?
C14 C15 C16 120.9(2) . . ?
C11 C16 C15 116.99(19) . . ?
C11 C16 C20 122.18(17) . . ?
C15 C16 C20 120.81(18) . . ?
C12 C17 C18 113.2(2) . . ?
C12 C17 C19 109.6(2) . . ?
C18 C17 C19 110.4(2) . . ?
C22 C20 C21 108.8(2) . . ?
C22 C20 C16 110.8(2) . . ?
C21 C20 C16 115.01(19) . . ?
C32 C31 C36 122.72(17) . . ?
C32 C31 N2 119.16(16) . . ?
C36 C31 N2 118.01(16) . . ?
C33 C32 C31 117.21(18) . . ?
C33 C32 C37 120.12(17) . . ?
C31 C32 C37 122.65(16) . . ?
C34 C33 C32 121.10(19) . . ?
C35 C34 C33 120.65(19) . . ?
C34 C35 C36 120.47(19) . . ?
C35 C36 C31 117.78(18) . . ?
C35 C36 C40 119.71(18) . . ?
C31 C36 C40 122.51(17) . . ?
C32 C37 C39 110.00(17) . . ?
C32 C37 C38 112.64(17) . . ?
C39 C37 C38 110.44(18) . . ?
C36 C40 C42 110.95(18) . . ?
C36 C40 C41 111.41(18) . . ?
C42 C40 C41 110.88(19) . . ?
C52 C51 C56 119.06(18) . . ?
C52 C51 P 121.39(15) . . ?
C56 C51 P 119.55(14) . . ?
C51 C52 C53 120.0(2) . . ?
C54 C53 C52 120.1(2) . . ?
C53 C54 C55 120.6(2) . . ?
C54 C55 C56 119.2(2) . . ?
C55 C56 C51 120.99(19) . . ?
C66 C61 C62 118.63(18) . . ?
C66 C61 P 121.69(14) . . ?
C62 C61 P 119.65(15) . . ?
C63 C62 C61 120.4(2) . . ?
C64 C63 C62 120.5(2) . . ?
C65 C64 C63 119.8(2) . . ?
C64 C65 C66 120.2(2) . . ?
C61 C66 C65 120.44(19) . . ?
C2S C1S C6S 118.4(2) . . ?
C2S C1S C7S 120.9(2) . . ?
C6S C1S C7S 120.7(2) . . ?
C1S C2S C3S 120.8(2) . . ?
C4S C3S C2S 119.9(3) . . ?
C5S C4S C3S 119.6(3) . . ?
C6S C5S C4S 120.4(3) . . ?
C5S C6S C1S 120.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I Cu P C4 -152.69(8) . . . . ?
I Cu P C51 73.69(7) . . . . ?
I Cu P C61 -33.21(7) . . . . ?
C2 N1 C1 C4 179.31(19) . . . . ?
C11 N1 C1 C4 -8.1(3) . . . . ?
C2 N1 C1 N2 0.08(19) . . . . ?
C11 N1 C1 N2 172.67(16) . . . . ?
C3 N2 C1 N1 -0.43(19) . . . . ?
C31 N2 C1 N1 -161.96(16) . . . . ?
C3 N2 C1 C4 -179.73(17) . . . . ?
C31 N2 C1 C4 18.7(3) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C11 N1 C2 C3 -172.32(18) . . . . ?
N1 C2 C3 N2 -0.6(2) . . . . ?
C1 N2 C3 C2 0.6(2) . . . . ?
C31 N2 C3 C2 162.71(17) . . . . ?
N1 C1 C4 P -1.9(3) . . . . ?
N2 C1 C4 P 177.24(14) . . . . ?
C51 P C4 C1 110.27(19) . . . . ?
C61 P C4 C1 -145.43(19) . . . . ?
Cu P C4 C1 -24.9(2) . . . . ?
C1 N1 C11 C12 98.0(2) . . . . ?
C2 N1 C11 C12 -90.4(2) . . . . ?
C1 N1 C11 C16 -81.3(2) . . . . ?
C2 N1 C11 C16 90.2(2) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
N1 C11 C12 C13 -178.0(2) . . . . ?
C16 C11 C12 C17 -175.1(2) . . . . ?
N1 C11 C12 C17 5.6(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C17 C12 C13 C14 176.4(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
N1 C11 C16 C15 177.79(17) . . . . ?
C12 C11 C16 C20 176.8(2) . . . . ?
N1 C11 C16 C20 -3.9(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C14 C15 C16 C20 -177.9(2) . . . . ?
C13 C12 C17 C18 40.3(3) . . . . ?
C11 C12 C17 C18 -143.4(2) . . . . ?
C13 C12 C17 C19 -83.5(3) . . . . ?
C11 C12 C17 C19 92.8(2) . . . . ?
C11 C16 C20 C22 -88.6(3) . . . . ?
C15 C16 C20 C22 89.6(3) . . . . ?
C11 C16 C20 C21 147.5(2) . . . . ?
C15 C16 C20 C21 -34.3(3) . . . . ?
C1 N2 C31 C32 -96.5(2) . . . . ?
C3 N2 C31 C32 104.2(2) . . . . ?
C1 N2 C31 C36 87.0(2) . . . . ?
C3 N2 C31 C36 -72.3(2) . . . . ?
C36 C31 C32 C33 3.1(3) . . . . ?
N2 C31 C32 C33 -173.16(17) . . . . ?
C36 C31 C32 C37 -178.74(17) . . . . ?
N2 C31 C32 C37 5.0(3) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C37 C32 C33 C34 -179.79(19) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C34 C35 C36 C40 179.4(2) . . . . ?
C32 C31 C36 C35 -2.1(3) . . . . ?
N2 C31 C36 C35 174.23(17) . . . . ?
C32 C31 C36 C40 178.01(18) . . . . ?
N2 C31 C36 C40 -5.7(3) . . . . ?
C33 C32 C37 C39 78.5(2) . . . . ?
C31 C32 C37 C39 -99.6(2) . . . . ?
C33 C32 C37 C38 -45.1(3) . . . . ?
C31 C32 C37 C38 136.8(2) . . . . ?
C35 C36 C40 C42 -59.9(3) . . . . ?
C31 C36 C40 C42 120.0(2) . . . . ?
C35 C36 C40 C41 64.2(3) . . . . ?
C31 C36 C40 C41 -115.9(2) . . . . ?
C4 P C51 C52 -137.38(16) . . . . ?
C61 P C51 C52 116.56(16) . . . . ?
Cu P C51 C52 6.36(17) . . . . ?
C4 P C51 C56 42.13(18) . . . . ?
C61 P C51 C56 -63.94(17) . . . . ?
Cu P C51 C56 -174.14(14) . . . . ?
C56 C51 C52 C53 0.2(3) . . . . ?
P C51 C52 C53 179.73(16) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C51 0.5(3) . . . . ?
C52 C51 C56 C55 -0.7(3) . . . . ?
P C51 C56 C55 179.76(16) . . . . ?
C4 P C61 C66 29.47(18) . . . . ?
C51 P C61 C66 138.91(16) . . . . ?
Cu P C61 C66 -106.25(15) . . . . ?
C4 P C61 C62 -152.63(16) . . . . ?
C51 P C61 C62 -43.19(18) . . . . ?
Cu P C61 C62 71.65(16) . . . . ?
C66 C61 C62 C63 -1.2(3) . . . . ?
P C61 C62 C63 -179.21(17) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C62 C63 C64 C65 -0.4(4) . . . . ?
C63 C64 C65 C66 0.0(4) . . . . ?
C62 C61 C66 C65 0.9(3) . . . . ?
P C61 C66 C65 178.79(16) . . . . ?
C64 C65 C66 C61 -0.2(3) . . . . ?
C6S C1S C2S C3S 0.1(3) . . . . ?
C7S C1S C2S C3S -179.3(2) . . . . ?
C1S C2S C3S C4S 0.2(4) . . . . ?
C2S C3S C4S C5S -0.3(4) . . . . ?
C3S C4S C5S C6S 0.1(4) . . . . ?
C4S C5S C6S C1S 0.2(4) . . . . ?
C2S C1S C6S C5S -0.3(4) . . . . ?
C7S C1S C6S C5S 179.1(3) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_riv1615
_database_code_depnum_ccdc_archive 'CCDC 1529499'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Au2 Cl2 N2 P, C H2 Cl2'
_chemical_formula_sum            'C41 H49 Au2 Cl4 N2 P'
_chemical_formula_weight         1136.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

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

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

_cell_length_a                   18.6168(5)
_cell_length_b                   13.3772(3)
_cell_length_c                   19.0712(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.6488(11)
_cell_angle_gamma                90
_cell_volume                     4281.51(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9520
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      73.98

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    15.574
_shelx_estimated_absorpt_T_min   0.052
_shelx_estimated_absorpt_T_max   0.528
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0843
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14947
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.187
_diffrn_reflns_theta_max         74.015
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8539
_reflns_number_gt                8201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.5345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.013(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8539
_refine_ls_number_parameters     465
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_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
Au1A Au 0.07515(13) 0.07866(12) 0.02421(12) 0.0342(3) Uani 0.55 1 d . . P A 1
Au2A Au 0.34549(16) 0.06325(19) 0.28206(18) 0.0295(4) Uani 0.55 1 d D . P A 1
Au1B Au 0.06169(15) 0.05461(14) 0.01378(15) 0.0340(4) Uani 0.45 1 d . . P B 2
Au2B Au 0.3333(2) 0.0816(2) 0.2742(3) 0.0298(5) Uani 0.45 1 d D . P B 2
Cl1A Cl -0.0508(3) 0.1347(4) -0.0558(3) 0.0531(11) Uani 0.55 1 d . . P A 1
Cl2A Cl 0.4610(9) 0.0181(8) 0.3876(9) 0.043(2) Uani 0.55 1 d . . P A 1
Cl1B Cl -0.0661(4) 0.0871(7) -0.0749(4) 0.0656(18) Uani 0.45 1 d . . P B 2
Cl2B Cl 0.4500(9) 0.0417(9) 0.3789(9) 0.038(2) Uani 0.45 1 d . . P B 2
P1A P 0.2295(9) 0.1152(11) 0.1885(9) 0.0282(15) Uani 0.55 1 d D . P A 1
P1B P 0.2165(12) 0.1150(16) 0.1743(11) 0.029(2) Uani 0.45 1 d D . P B 2
N1 N 0.2795(3) 0.0079(3) 0.0439(3) 0.0292(9) Uani 1 1 d . . . . .
N2 N 0.2383(3) -0.1279(3) 0.0763(3) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.2316(3) -0.0266(4) 0.0747(3) 0.0265(10) Uani 1 1 d D . . . .
C2 C 0.3175(4) -0.0723(4) 0.0268(4) 0.0331(12) Uani 1 1 d . . . . .
H2 H 0.3546 -0.0684 0.0050 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2912(4) -0.1558(4) 0.0472(4) 0.0341(11) Uani 1 1 d . . . . .
H3 H 0.3065 -0.2223 0.0425 0.041 Uiso 1 1 calc R U . . .
C4A C 0.1842(7) 0.0285(10) 0.1063(8) 0.0269(14) Uiso 0.55 1 d D . P A 1
H4A H 0.1672 -0.0270 0.1309 0.032 Uiso 0.55 1 calc R U P A 1
C4B C 0.1729(8) 0.0204(13) 0.0980(10) 0.0269(14) Uiso 0.45 1 d D . P B 2
H4B H 0.1612 -0.0353 0.1265 0.032 Uiso 0.45 1 calc R U P B 2
C11 C 0.2854(4) 0.1080(4) 0.0170(3) 0.0324(11) Uani 1 1 d . . . . .
C12 C 0.2282(4) 0.1362(4) -0.0571(3) 0.0368(12) Uani 1 1 d . . . . .
C13 C 0.2380(5) 0.2298(5) -0.0844(4) 0.0504(16) Uani 1 1 d . . . . .
H13 H 0.2004 0.2519 -0.1341 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3011(6) 0.2906(5) -0.0405(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.3063 0.3541 -0.0602 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3569(5) 0.2604(5) 0.0318(5) 0.0522(17) Uani 1 1 d . . . . .
H15 H 0.3998 0.3037 0.0615 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3513(5) 0.1670(4) 0.0621(4) 0.0377(13) Uani 1 1 d . . . . .
C17 C 0.1620(4) 0.0665(5) -0.1086(4) 0.0427(15) Uani 1 1 d . . . . .
H17 H 0.1510 0.0191 -0.0740 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0841(5) 0.1197(8) -0.1594(5) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.0443 0.0703 -0.1909 0.074 Uiso 1 1 calc R U . . .
H18B H 0.0646 0.1555 -0.1262 0.074 Uiso 1 1 calc R U . . .
H18C H 0.0933 0.1673 -0.1937 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1881(6) 0.0042(8) -0.1617(5) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.1444 -0.0401 -0.1943 0.076 Uiso 1 1 calc R U . . .
H19B H 0.2015 0.0491 -0.1949 0.076 Uiso 1 1 calc R U . . .
H19C H 0.2348 -0.0359 -0.1296 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4187(4) 0.1301(5) 0.1378(4) 0.0390(13) Uani 1 1 d . . . . .
H20 H 0.3975 0.0741 0.1581 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4504(6) 0.2102(6) 0.2007(5) 0.059(2) Uani 1 1 d . . . . .
H21A H 0.4933 0.1822 0.2476 0.070 Uiso 1 1 calc R U . . .
H21B H 0.4710 0.2665 0.1820 0.070 Uiso 1 1 calc R U . . .
H21C H 0.4072 0.2335 0.2129 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4865(5) 0.0882(5) 0.1209(5) 0.0495(16) Uani 1 1 d . . . . .
H22A H 0.4653 0.0368 0.0805 0.059 Uiso 1 1 calc R U . . .
H22B H 0.5100 0.1424 0.1031 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5275 0.0587 0.1685 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1900(4) -0.1992(4) 0.0941(4) 0.0305(10) Uani 1 1 d . . . . .
C32 C 0.1184(4) -0.2315(4) 0.0323(4) 0.0391(13) Uani 1 1 d . . . . .
C33 C 0.0754(5) -0.3043(5) 0.0485(5) 0.0481(18) Uani 1 1 d . . . . .
H33 H 0.0276 -0.3287 0.0079 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1007(4) -0.3423(4) 0.1225(5) 0.0470(15) Uani 1 1 d . . . . .
H34 H 0.0695 -0.3914 0.1326 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1706(4) -0.3097(4) 0.1819(4) 0.0421(13) Uani 1 1 d . . . . .
H35 H 0.1874 -0.3373 0.2325 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2175(4) -0.2367(4) 0.1693(3) 0.0319(13) Uani 1 1 d . . . . .
C37 C 0.0917(6) -0.1924(6) -0.0508(5) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.1186 -0.1268 -0.0476 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0017(6) -0.1747(8) -0.0915(5) 0.072(3) Uani 1 1 d . . . . .
H38A H -0.0137 -0.1287 -0.0605 0.087 Uiso 1 1 calc R U . . .
H38B H -0.0126 -0.1457 -0.1431 0.087 Uiso 1 1 calc R U . . .
H38C H -0.0262 -0.2385 -0.0972 0.087 Uiso 1 1 calc R U . . .
C39 C 0.1182(6) -0.2638(9) -0.0974(5) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.1760 -0.2738 -0.0700 0.085 Uiso 1 1 calc R U . . .
H39B H 0.0911 -0.3282 -0.1030 0.085 Uiso 1 1 calc R U . . .
H39C H 0.1046 -0.2354 -0.1489 0.085 Uiso 1 1 calc R U . . .
C40 C 0.2976(4) -0.2086(5) 0.2327(4) 0.0418(15) Uani 1 1 d . . . . .
H40 H 0.3148 -0.1443 0.2180 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2958(6) -0.1943(5) 0.3120(5) 0.057(2) Uani 1 1 d . . . . .
H41A H 0.3491 -0.1762 0.3512 0.069 Uiso 1 1 calc R U . . .
H41B H 0.2582 -0.1409 0.3081 0.069 Uiso 1 1 calc R U . . .
H41C H 0.2789 -0.2567 0.3274 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3587(5) -0.2877(7) 0.2415(5) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.4104 -0.2683 0.2830 0.068 Uiso 1 1 calc R U . . .
H42B H 0.3421 -0.3517 0.2547 0.068 Uiso 1 1 calc R U . . .
H42C H 0.3634 -0.2945 0.1924 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1485(4) 0.1156(4) 0.2192(4) 0.0393(13) Uani 1 1 d . . . . .
C52 C 0.0794(5) 0.1721(5) 0.1825(5) 0.0505(17) Uani 1 1 d . . . . .
H52 H 0.0731 0.2146 0.1403 0.061 Uiso 1 1 calc R U . . .
C53 C 0.0199(6) 0.1663(6) 0.2073(6) 0.0540(18) Uani 1 1 d . . . . .
H53 H -0.0282 0.2025 0.1804 0.065 Uiso 1 1 calc R U . . .
C54 C 0.0295(5) 0.1085(6) 0.2708(5) 0.0540(18) Uani 1 1 d . . . . .
H54 H -0.0112 0.1057 0.2881 0.065 Uiso 1 1 calc R U . . .
C55 C 0.0997(5) 0.0543(5) 0.3092(5) 0.0458(16) Uani 1 1 d . . . . .
H55 H 0.1072 0.0149 0.3533 0.055 Uiso 1 1 calc R U . . .
C56 C 0.1582(5) 0.0579(5) 0.2833(4) 0.0402(14) Uani 1 1 d . . . . .
H56 H 0.2058 0.0205 0.3096 0.048 Uiso 1 1 calc R U . . .
C61A C 0.2371(5) 0.2436(4) 0.1615(5) 0.033(2) Uiso 0.55 1 d G . P A 1
C62A C 0.1961(5) 0.2799(6) 0.0862(4) 0.045(3) Uiso 0.55 1 d G . P A 1
H62A H 0.1657 0.2357 0.0450 0.054 Uiso 0.55 1 calc R U P A 1
C63A C 0.1996(6) 0.3810(6) 0.0711(4) 0.051(3) Uiso 0.55 1 d G . P A 1
H63A H 0.1715 0.4059 0.0197 0.062 Uiso 0.55 1 calc R U P A 1
C64A C 0.2441(6) 0.4458(4) 0.1314(5) 0.050(3) Uiso 0.55 1 d G . P A 1
H64A H 0.2465 0.5149 0.1211 0.060 Uiso 0.55 1 calc R U P A 1
C65A C 0.2851(6) 0.4094(5) 0.2066(5) 0.046(3) Uiso 0.55 1 d G . P A 1
H65A H 0.3155 0.4537 0.2478 0.056 Uiso 0.55 1 calc R U P A 1
C66A C 0.2816(5) 0.3083(6) 0.2217(4) 0.042(2) Uiso 0.55 1 d G . P A 1
H66A H 0.3096 0.2835 0.2732 0.050 Uiso 0.55 1 calc R U P A 1
C61B C 0.2109(6) 0.2438(5) 0.1391(5) 0.029(3) Uiso 0.45 1 d G . P B 2
C62B C 0.1646(6) 0.2728(6) 0.0626(5) 0.036(3) Uiso 0.45 1 d G . P B 2
H62B H 0.1348 0.2243 0.0248 0.043 Uiso 0.45 1 calc R U P B 2
C63B C 0.1619(7) 0.3727(7) 0.0415(5) 0.049(3) Uiso 0.45 1 d G . P B 2
H63B H 0.1303 0.3925 -0.0107 0.059 Uiso 0.45 1 calc R U P B 2
C64B C 0.2055(7) 0.4436(5) 0.0969(7) 0.054(4) Uiso 0.45 1 d G . P B 2
H64B H 0.2037 0.5119 0.0825 0.065 Uiso 0.45 1 calc R U P B 2
C65B C 0.2518(7) 0.4146(6) 0.1734(6) 0.050(4) Uiso 0.45 1 d G . P B 2
H65B H 0.2816 0.4631 0.2113 0.060 Uiso 0.45 1 calc R U P B 2
C66B C 0.2545(6) 0.3147(7) 0.1945(5) 0.045(3) Uiso 0.45 1 d G . P B 2
H66B H 0.2861 0.2949 0.2468 0.054 Uiso 0.45 1 calc R U P B 2
Cl1S Cl 0.3212(3) 0.5802(2) -0.0016(3) 0.0983(11) Uani 1 1 d . . . . .
Cl2S Cl 0.4814(4) 0.5811(3) 0.1222(3) 0.143(2) Uani 1 1 d . . . . .
C1S C 0.4267(9) 0.6114(13) 0.0251(8) 0.097(4) Uani 1 1 d . . . . .
H1SA H 0.4463 0.5730 -0.0075 0.116 Uiso 1 1 calc R U . . .
H1SB H 0.4321 0.6836 0.0169 0.116 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
Au1A C4A 2.066(13) . ?
Au1A Cl1A 2.300(5) . ?
Au2A P1A 2.235(8) . ?
Au2A Cl2A 2.301(13) . ?
Au1B C4B 2.048(17) . ?
Au1B Cl1B 2.286(7) . ?
Au2B P1B 2.230(9) . ?
Au2B Cl2B 2.289(14) . ?
P1A C61A 1.82(2) . ?
P1A C4A 1.836(9) . ?
P1A C51 1.84(3) . ?
P1B C51 1.81(3) . ?
P1B C4B 1.832(11) . ?
P1B C61B 1.84(3) . ?
N1 C1 1.343(7) . ?
N1 C2 1.398(7) . ?
N1 C11 1.456(7) . ?
N2 C1 1.359(6) . ?
N2 C3 1.376(7) . ?
N2 C31 1.448(7) . ?
C1 C4A 1.466(9) . ?
C1 C4B 1.486(10) . ?
C2 C3 1.343(8) . ?
C11 C16 1.398(9) . ?
C11 C12 1.403(8) . ?
C12 C13 1.398(8) . ?
C12 C17 1.518(10) . ?
C13 C14 1.374(13) . ?
C14 C15 1.380(12) . ?
C15 C16 1.399(8) . ?
C16 C20 1.529(9) . ?
C17 C18 1.528(10) . ?
C17 C19 1.542(10) . ?
C20 C21 1.524(8) . ?
C20 C22 1.538(11) . ?
C31 C36 1.391(8) . ?
C31 C32 1.411(9) . ?
C32 C33 1.377(10) . ?
C32 C37 1.534(10) . ?
C33 C34 1.378(12) . ?
C34 C35 1.376(10) . ?
C35 C36 1.399(8) . ?
C36 C40 1.504(8) . ?
C37 C39 1.524(13) . ?
C37 C38 1.529(12) . ?
C40 C42 1.510(12) . ?
C40 C41 1.539(11) . ?
C51 C56 1.390(9) . ?
C51 C52 1.392(11) . ?
C52 C53 1.383(11) . ?
C53 C54 1.382(12) . ?
C54 C55 1.392(12) . ?
C55 C56 1.379(10) . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
Cl1S C1S 1.852(15) . ?
Cl2S C1S 1.732(15) . ?

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
C4A Au1A Cl1A 173.4(4) . . ?
P1A Au2A Cl2A 173.9(6) . . ?
C4B Au1B Cl1B 175.9(5) . . ?
P1B Au2B Cl2B 177.2(10) . . ?
C61A P1A C4A 114.7(12) . . ?
C61A P1A C51 105.2(7) . . ?
C4A P1A C51 97.9(9) . . ?
C61A P1A Au2A 110.7(8) . . ?
C4A P1A Au2A 114.4(7) . . ?
C51 P1A Au2A 112.9(10) . . ?
C51 P1B C4B 102.6(14) . . ?
C51 P1B C61B 103.2(9) . . ?
C4B P1B C61B 115.0(14) . . ?
C51 P1B Au2B 102.7(12) . . ?
C4B P1B Au2B 118.2(10) . . ?
C61B P1B Au2B 112.4(11) . . ?
C1 N1 C2 109.6(5) . . ?
C1 N1 C11 129.5(5) . . ?
C2 N1 C11 120.1(5) . . ?
C1 N2 C3 109.6(4) . . ?
C1 N2 C31 127.0(4) . . ?
C3 N2 C31 122.8(4) . . ?
N1 C1 N2 106.4(4) . . ?
N1 C1 C4A 129.7(7) . . ?
N2 C1 C4A 123.9(7) . . ?
N1 C1 C4B 134.3(8) . . ?
N2 C1 C4B 119.1(8) . . ?
C3 C2 N1 106.7(5) . . ?
C2 C3 N2 107.7(5) . . ?
C1 C4A P1A 122.2(10) . . ?
C1 C4A Au1A 114.9(8) . . ?
P1A C4A Au1A 112.3(6) . . ?
C1 C4B P1B 113.5(13) . . ?
C1 C4B Au1B 119.0(9) . . ?
P1B C4B Au1B 114.7(7) . . ?
C16 C11 C12 123.3(5) . . ?
C16 C11 N1 118.8(5) . . ?
C12 C11 N1 117.5(5) . . ?
C13 C12 C11 116.8(6) . . ?
C13 C12 C17 120.7(6) . . ?
C11 C12 C17 122.4(5) . . ?
C14 C13 C12 121.2(7) . . ?
C13 C14 C15 120.7(6) . . ?
C14 C15 C16 121.0(7) . . ?
C11 C16 C15 116.9(6) . . ?
C11 C16 C20 122.9(5) . . ?
C15 C16 C20 120.1(6) . . ?
C12 C17 C18 114.0(6) . . ?
C12 C17 C19 111.0(6) . . ?
C18 C17 C19 108.5(6) . . ?
C21 C20 C16 113.3(6) . . ?
C21 C20 C22 110.4(6) . . ?
C16 C20 C22 109.4(5) . . ?
C36 C31 C32 122.9(5) . . ?
C36 C31 N2 119.3(5) . . ?
C32 C31 N2 117.6(5) . . ?
C33 C32 C31 117.4(6) . . ?
C33 C32 C37 120.8(7) . . ?
C31 C32 C37 121.7(6) . . ?
C32 C33 C34 121.1(7) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C36 121.2(6) . . ?
C31 C36 C35 116.8(5) . . ?
C31 C36 C40 122.3(5) . . ?
C35 C36 C40 120.7(5) . . ?
C39 C37 C38 111.2(7) . . ?
C39 C37 C32 110.3(7) . . ?
C38 C37 C32 111.8(8) . . ?
C36 C40 C42 110.5(6) . . ?
C36 C40 C41 112.7(6) . . ?
C42 C40 C41 108.3(6) . . ?
C56 C51 C52 118.9(6) . . ?
C56 C51 P1B 124.3(8) . . ?
C52 C51 P1B 116.6(7) . . ?
C56 C51 P1A 117.8(7) . . ?
C52 C51 P1A 123.3(7) . . ?
C53 C52 C51 120.1(7) . . ?
C54 C53 C52 120.8(8) . . ?
C53 C54 C55 119.3(7) . . ?
C56 C55 C54 120.0(7) . . ?
C55 C56 C51 120.9(7) . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A P1A 123.3(6) . . ?
C66A C61A P1A 116.5(6) . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B P1B 123.8(6) . . ?
C66B C61B P1B 116.2(7) . . ?
C63B C62B C61B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
Cl2S C1S Cl1S 107.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2A Au2A P1A C61A 82(7) . . . . ?
Cl2A Au2A P1A C4A -146(6) . . . . ?
Cl2A Au2A P1A C51 -35(7) . . . . ?
Cl2B Au2B P1B C51 40(14) . . . . ?
Cl2B Au2B P1B C4B -72(14) . . . . ?
Cl2B Au2B P1B C61B 151(13) . . . . ?
C2 N1 C1 N2 -0.7(6) . . . . ?
C11 N1 C1 N2 168.6(5) . . . . ?
C2 N1 C1 C4A 175.5(8) . . . . ?
C11 N1 C1 C4A -15.2(11) . . . . ?
C2 N1 C1 C4B -174.4(10) . . . . ?
C11 N1 C1 C4B -5.0(13) . . . . ?
C3 N2 C1 N1 0.7(5) . . . . ?
C31 N2 C1 N1 -170.6(5) . . . . ?
C3 N2 C1 C4A -175.8(8) . . . . ?
C31 N2 C1 C4A 13.0(10) . . . . ?
C3 N2 C1 C4B 175.5(9) . . . . ?
C31 N2 C1 C4B 4.3(10) . . . . ?
C1 N1 C2 C3 0.4(7) . . . . ?
C11 N1 C2 C3 -170.0(5) . . . . ?
N1 C2 C3 N2 0.0(7) . . . . ?
C1 N2 C3 C2 -0.4(6) . . . . ?
C31 N2 C3 C2 171.3(5) . . . . ?
N1 C1 C4A P1A -59.5(17) . . . . ?
N2 C1 C4A P1A 116.1(13) . . . . ?
N1 C1 C4A Au1A 82.5(10) . . . . ?
N2 C1 C4A Au1A -102.0(9) . . . . ?
C61A P1A C4A C1 90.1(13) . . . . ?
C51 P1A C4A C1 -159.0(11) . . . . ?
Au2A P1A C4A C1 -39(2) . . . . ?
C61A P1A C4A Au1A -52.7(15) . . . . ?
C51 P1A C4A Au1A 58.1(11) . . . . ?
Au2A P1A C4A Au1A 177.7(9) . . . . ?
Cl1A Au1A C4A C1 156(3) . . . . ?
Cl1A Au1A C4A P1A -58(4) . . . . ?
N1 C1 C4B P1B -60.9(19) . . . . ?
N2 C1 C4B P1B 126.1(13) . . . . ?
N1 C1 C4B Au1B 78.8(13) . . . . ?
N2 C1 C4B Au1B -94.2(12) . . . . ?
C51 P1B C4B C1 -155.1(11) . . . . ?
C61B P1B C4B C1 93.5(16) . . . . ?
Au2B P1B C4B C1 -43(3) . . . . ?
C51 P1B C4B Au1B 63.3(15) . . . . ?
C61B P1B C4B Au1B -48(2) . . . . ?
Au2B P1B C4B Au1B 175.4(12) . . . . ?
Cl1B Au1B C4B C1 130(6) . . . . ?
Cl1B Au1B C4B P1B -91(7) . . . . ?
C1 N1 C11 C16 106.3(7) . . . . ?
C2 N1 C11 C16 -85.3(7) . . . . ?
C1 N1 C11 C12 -80.0(7) . . . . ?
C2 N1 C11 C12 88.4(7) . . . . ?
C16 C11 C12 C13 -2.2(9) . . . . ?
N1 C11 C12 C13 -175.6(5) . . . . ?
C16 C11 C12 C17 173.4(6) . . . . ?
N1 C11 C12 C17 0.0(8) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C17 C12 C13 C14 -175.3(7) . . . . ?
C12 C13 C14 C15 0.3(12) . . . . ?
C13 C14 C15 C16 0.6(13) . . . . ?
C12 C11 C16 C15 3.0(9) . . . . ?
N1 C11 C16 C15 176.3(6) . . . . ?
C12 C11 C16 C20 -171.9(6) . . . . ?
N1 C11 C16 C20 1.5(9) . . . . ?
C14 C15 C16 C11 -2.2(11) . . . . ?
C14 C15 C16 C20 172.8(7) . . . . ?
C13 C12 C17 C18 -38.0(9) . . . . ?
C11 C12 C17 C18 146.6(6) . . . . ?
C13 C12 C17 C19 84.9(8) . . . . ?
C11 C12 C17 C19 -90.5(8) . . . . ?
C11 C16 C20 C21 -141.5(6) . . . . ?
C15 C16 C20 C21 43.7(9) . . . . ?
C11 C16 C20 C22 94.8(7) . . . . ?
C15 C16 C20 C22 -79.9(8) . . . . ?
C1 N2 C31 C36 -96.4(6) . . . . ?
C3 N2 C31 C36 93.4(7) . . . . ?
C1 N2 C31 C32 87.0(7) . . . . ?
C3 N2 C31 C32 -83.2(7) . . . . ?
C36 C31 C32 C33 -0.8(9) . . . . ?
N2 C31 C32 C33 175.7(6) . . . . ?
C36 C31 C32 C37 -176.9(7) . . . . ?
N2 C31 C32 C37 -0.5(9) . . . . ?
C31 C32 C33 C34 1.4(10) . . . . ?
C37 C32 C33 C34 177.6(7) . . . . ?
C32 C33 C34 C35 -1.4(11) . . . . ?
C33 C34 C35 C36 0.7(11) . . . . ?
C32 C31 C36 C35 0.1(9) . . . . ?
N2 C31 C36 C35 -176.3(5) . . . . ?
C32 C31 C36 C40 174.2(6) . . . . ?
N2 C31 C36 C40 -2.2(9) . . . . ?
C34 C35 C36 C31 -0.1(10) . . . . ?
C34 C35 C36 C40 -174.2(6) . . . . ?
C33 C32 C37 C39 -81.1(9) . . . . ?
C31 C32 C37 C39 95.0(8) . . . . ?
C33 C32 C37 C38 43.1(10) . . . . ?
C31 C32 C37 C38 -140.8(7) . . . . ?
C31 C36 C40 C42 -97.5(7) . . . . ?
C35 C36 C40 C42 76.3(8) . . . . ?
C31 C36 C40 C41 141.1(6) . . . . ?
C35 C36 C40 C41 -45.1(9) . . . . ?
C4B P1B C51 C56 92.5(10) . . . . ?
C61B P1B C51 C56 -147.6(7) . . . . ?
Au2B P1B C51 C56 -30.6(12) . . . . ?
C4B P1B C51 C52 -82.3(12) . . . . ?
C61B P1B C51 C52 37.6(9) . . . . ?
Au2B P1B C51 C52 154.6(7) . . . . ?
C61A P1A C51 C56 -140.2(6) . . . . ?
C4A P1A C51 C56 101.4(8) . . . . ?
Au2A P1A C51 C56 -19.3(9) . . . . ?
C61A P1A C51 C52 38.5(9) . . . . ?
C4A P1A C51 C52 -79.9(10) . . . . ?
Au2A P1A C51 C52 159.3(6) . . . . ?
C56 C51 C52 C53 -3.3(10) . . . . ?
P1B C51 C52 C53 171.8(9) . . . . ?
P1A C51 C52 C53 178.0(8) . . . . ?
C51 C52 C53 C54 3.1(13) . . . . ?
C52 C53 C54 C55 -1.0(13) . . . . ?
C53 C54 C55 C56 -0.7(12) . . . . ?
C54 C55 C56 C51 0.4(10) . . . . ?
C52 C51 C56 C55 1.6(9) . . . . ?
P1B C51 C56 C55 -173.0(8) . . . . ?
P1A C51 C56 C55 -179.6(7) . . . . ?
C4A P1A C61A C62A 14.6(16) . . . . ?
C51 P1A C61A C62A -91.7(9) . . . . ?
Au2A P1A C61A C62A 146.0(6) . . . . ?
C4A P1A C61A C66A -170.6(8) . . . . ?
C51 P1A C61A C66A 83.0(6) . . . . ?
Au2A P1A C61A C66A -39.2(13) . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
P1A C61A C62A C63A 174.6(11) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
P1A C61A C66A C65A -174.9(10) . . . . ?
C51 P1B C61B C62B -99.0(10) . . . . ?
C4B P1B C61B C62B 12(2) . . . . ?
Au2B P1B C61B C62B 151.2(8) . . . . ?
C51 P1B C61B C66B 79.1(8) . . . . ?
C4B P1B C61B C66B -170.0(11) . . . . ?
Au2B P1B C61B C66B -30.8(17) . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
P1B C61B C62B C63B 177.9(14) . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
P1B C61B C66B C65B -178.1(13) . . . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.097


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

data_riv1636
_database_code_depnum_ccdc_archive 'CCDC 1529500'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Cl Cu N2 P, 0.5(C7 H8)'
_chemical_formula_sum            'C43.50 H51 Cl Cu N2 P'
_chemical_formula_weight         731.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.82456(15)
_cell_length_b                   20.1043(3)
_cell_length_c                   20.4797(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.4697(7)
_cell_angle_gamma                90
_cell_volume                     3989.94(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      4.40
_cell_measurement_theta_max      73.66

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.993
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28198
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         74.088
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7929
_reflns_number_gt                7415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.7991P] 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         7929
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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
Cu Cu -0.15775(2) 0.21836(2) 0.37339(2) 0.03190(8) Uani 1 1 d . . . . .
Cl Cl -0.28968(5) 0.27647(2) 0.42270(2) 0.04677(11) Uani 1 1 d . . . . .
P P -0.10428(3) 0.14632(2) 0.30277(2) 0.02380(9) Uani 1 1 d . . . . .
N1 N 0.25037(11) 0.17954(5) 0.34983(5) 0.0224(2) Uani 1 1 d . . . . .
N2 N 0.29708(11) 0.08229(5) 0.31201(6) 0.0229(2) Uani 1 1 d . . . . .
C1 C 0.18893(13) 0.12398(6) 0.31876(6) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.39368(14) 0.17073(7) 0.36384(7) 0.0270(3) Uani 1 1 d . . . . .
H2 H 0.4588 0.2015 0.3861 0.032 Uiso 1 1 calc R U . . .
C3 C 0.42203(14) 0.11132(7) 0.34028(7) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.5111 0.0922 0.3424 0.031 Uiso 1 1 calc R U . . .
C4 C 0.05318(14) 0.10807(7) 0.29618(7) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.0425 0.0677 0.2718 0.032 Uiso 1 1 calc R U . . .
C11 C 0.17989(13) 0.23748(6) 0.36776(7) 0.0228(3) Uani 1 1 d . . . . .
C12 C 0.13950(15) 0.28617(7) 0.31955(7) 0.0290(3) Uani 1 1 d . . . . .
C13 C 0.07105(18) 0.34196(8) 0.33848(9) 0.0394(4) Uani 1 1 d . . . . .
H13 H 0.0419 0.3759 0.3070 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0452(2) 0.34853(9) 0.40242(10) 0.0451(4) Uani 1 1 d . . . . .
H14 H -0.0016 0.3868 0.4145 0.054 Uiso 1 1 calc R U . . .
C15 C 0.08683(18) 0.29984(9) 0.44903(8) 0.0396(4) Uani 1 1 d . . . . .
H15 H 0.0686 0.3052 0.4929 0.048 Uiso 1 1 calc R U . . .
C16 C 0.15510(15) 0.24306(7) 0.43278(7) 0.0280(3) Uani 1 1 d . . . . .
C17 C 0.1715(2) 0.27837(8) 0.24991(8) 0.0410(4) Uani 1 1 d . . . . .
H17 H 0.1558 0.2307 0.2370 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0784(3) 0.32050(12) 0.19871(10) 0.0594(5) Uani 1 1 d . . . . .
H18A H 0.1038 0.3134 0.1549 0.071 Uiso 1 1 calc R U . . .
H18B H -0.0180 0.3075 0.1977 0.071 Uiso 1 1 calc R U . . .
H18C H 0.0897 0.3676 0.2107 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3233(2) 0.29402(11) 0.24821(11) 0.0596(6) Uani 1 1 d . . . . .
H19A H 0.3419 0.2887 0.2029 0.072 Uiso 1 1 calc R U . . .
H19B H 0.3432 0.3399 0.2629 0.072 Uiso 1 1 calc R U . . .
H19C H 0.3819 0.2635 0.2777 0.072 Uiso 1 1 calc R U . . .
C20 C 0.19962(17) 0.18957(8) 0.48437(7) 0.0360(3) Uani 1 1 d . . . . .
H20 H 0.2464 0.1536 0.4626 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0770(2) 0.15866(11) 0.50923(10) 0.0558(5) Uani 1 1 d . . . . .
H21A H 0.1095 0.1245 0.5423 0.067 Uiso 1 1 calc R U . . .
H21B H 0.0269 0.1932 0.5294 0.067 Uiso 1 1 calc R U . . .
H21C H 0.0154 0.1383 0.4721 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3033(2) 0.21657(12) 0.54160(11) 0.0631(6) Uani 1 1 d . . . . .
H22A H 0.3815 0.2363 0.5244 0.076 Uiso 1 1 calc R U . . .
H22B H 0.2589 0.2506 0.5652 0.076 Uiso 1 1 calc R U . . .
H22C H 0.3362 0.1802 0.5720 0.076 Uiso 1 1 calc R U . . .
C31 C 0.28403(13) 0.01595(7) 0.28532(7) 0.0241(3) Uani 1 1 d . . . . .
C32 C 0.27185(15) 0.00759(7) 0.21661(7) 0.0288(3) Uani 1 1 d . . . . .
C33 C 0.27283(17) -0.05746(8) 0.19281(8) 0.0375(3) Uani 1 1 d . . . . .
H33 H 0.2678 -0.0649 0.1467 0.045 Uiso 1 1 calc R U . . .
C34 C 0.28096(18) -0.11117(8) 0.23534(9) 0.0412(4) Uani 1 1 d . . . . .
H34 H 0.2832 -0.1550 0.2183 0.049 Uiso 1 1 calc R U . . .
C35 C 0.28581(17) -0.10156(8) 0.30242(9) 0.0377(3) Uani 1 1 d . . . . .
H35 H 0.2876 -0.1391 0.3308 0.045 Uiso 1 1 calc R U . . .
C36 C 0.28809(15) -0.03758(7) 0.32932(7) 0.0287(3) Uani 1 1 d . . . . .
C37 C 0.25834(17) 0.06661(8) 0.16963(7) 0.0343(3) Uani 1 1 d . . . . .
H37 H 0.2244 0.1053 0.1932 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1535(2) 0.05384(11) 0.10693(9) 0.0543(5) Uani 1 1 d . . . . .
H38A H 0.1480 0.0930 0.0781 0.065 Uiso 1 1 calc R U . . .
H38B H 0.1826 0.0152 0.0835 0.065 Uiso 1 1 calc R U . . .
H38C H 0.0627 0.0451 0.1190 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3976(2) 0.08584(11) 0.15167(11) 0.0576(5) Uani 1 1 d . . . . .
H39A H 0.3858 0.1239 0.1214 0.069 Uiso 1 1 calc R U . . .
H39B H 0.4613 0.0978 0.1920 0.069 Uiso 1 1 calc R U . . .
H39C H 0.4353 0.0481 0.1301 0.069 Uiso 1 1 calc R U . . .
C40 C 0.28773(17) -0.02763(8) 0.40319(8) 0.0349(3) Uani 1 1 d . . . . .
H40 H 0.3223 0.0184 0.4149 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1415(2) -0.03197(14) 0.41744(10) 0.0647(6) Uani 1 1 d . . . . .
H41A H 0.0826 -0.0006 0.3889 0.078 Uiso 1 1 calc R U . . .
H41B H 0.1065 -0.0773 0.4087 0.078 Uiso 1 1 calc R U . . .
H41C H 0.1407 -0.0208 0.4640 0.078 Uiso 1 1 calc R U . . .
C42 C 0.3807(2) -0.07599(12) 0.44705(10) 0.0557(5) Uani 1 1 d . . . . .
H42A H 0.4749 -0.0727 0.4374 0.067 Uiso 1 1 calc R U . . .
H42B H 0.3806 -0.0649 0.4937 0.067 Uiso 1 1 calc R U . . .
H42C H 0.3464 -0.1214 0.4384 0.067 Uiso 1 1 calc R U . . .
C51 C -0.18167(14) 0.17621(7) 0.22052(7) 0.0266(3) Uani 1 1 d . . . . .
C52 C -0.11808(17) 0.16797(10) 0.16514(8) 0.0401(4) Uani 1 1 d . . . . .
H52 H -0.0306 0.1468 0.1694 0.048 Uiso 1 1 calc R U . . .
C53 C -0.18230(19) 0.19059(11) 0.10353(8) 0.0474(4) Uani 1 1 d . . . . .
H53 H -0.1380 0.1851 0.0660 0.057 Uiso 1 1 calc R U . . .
C54 C -0.30928(19) 0.22079(9) 0.09651(8) 0.0419(4) Uani 1 1 d . . . . .
H54 H -0.3530 0.2358 0.0542 0.050 Uiso 1 1 calc R U . . .
C55 C -0.37300(18) 0.22924(8) 0.15112(8) 0.0377(4) Uani 1 1 d . . . . .
H55 H -0.4608 0.2501 0.1464 0.045 Uiso 1 1 calc R U . . .
C56 C -0.30964(16) 0.20739(7) 0.21289(8) 0.0309(3) Uani 1 1 d . . . . .
H56 H -0.3540 0.2138 0.2503 0.037 Uiso 1 1 calc R U . . .
C61 C -0.20954(14) 0.07254(7) 0.31140(7) 0.0265(3) Uani 1 1 d . . . . .
C62 C -0.21480(15) 0.04837(8) 0.37487(8) 0.0326(3) Uani 1 1 d . . . . .
H62 H -0.1692 0.0718 0.4125 0.039 Uiso 1 1 calc R U . . .
C63 C -0.28616(17) -0.00970(8) 0.38338(9) 0.0373(3) Uani 1 1 d . . . . .
H63 H -0.2878 -0.0262 0.4267 0.045 Uiso 1 1 calc R U . . .
C64 C -0.35483(17) -0.04366(8) 0.32905(9) 0.0389(4) Uani 1 1 d . . . . .
H64 H -0.4039 -0.0833 0.3350 0.047 Uiso 1 1 calc R U . . .
C65 C -0.35171(18) -0.01964(8) 0.26607(9) 0.0402(4) Uani 1 1 d . . . . .
H65 H -0.3998 -0.0426 0.2287 0.048 Uiso 1 1 calc R U . . .
C66 C -0.27891(16) 0.03764(8) 0.25713(8) 0.0336(3) Uani 1 1 d . . . . .
H66 H -0.2762 0.0533 0.2136 0.040 Uiso 1 1 calc R U . . .
C1S C 0.4825(9) 0.4604(4) 0.4784(3) 0.0704(16) Uani 0.5 1 d . . P A -1
C2S C 0.609(2) 0.4548(8) 0.5127(10) 0.096(4) Uani 0.5 1 d . . P A -1
H2S H 0.6570 0.4145 0.5082 0.115 Uiso 0.5 1 calc R U P A -1
C3S C 0.6764(10) 0.5023(6) 0.5539(5) 0.101(3) Uani 0.5 1 d . . P A -1
H3S H 0.7680 0.4967 0.5767 0.121 Uiso 0.5 1 calc R U P A -1
C4S C 0.602(4) 0.5570(11) 0.5591(12) 0.201(13) Uani 0.5 1 d . . P A -1
H4S H 0.6418 0.5913 0.5882 0.241 Uiso 0.5 1 calc R U P A -1
C5S C 0.462(2) 0.5668(6) 0.5219(8) 0.112(5) Uani 0.5 1 d . . P A -1
H5S H 0.4130 0.6071 0.5249 0.135 Uiso 0.5 1 calc R U P A -1
C6S C 0.4068(18) 0.5169(7) 0.4842(7) 0.087(4) Uani 0.5 1 d . . P A -1
H6S H 0.3149 0.5203 0.4611 0.105 Uiso 0.5 1 calc R U P A -1
C7S C 0.4142(14) 0.4115(8) 0.4340(7) 0.126(5) Uani 0.5 1 d . . P A -1
H7SA H 0.4027 0.3706 0.4585 0.152 Uiso 0.5 1 calc R U P A -1
H7SB H 0.4697 0.4022 0.3994 0.152 Uiso 0.5 1 calc R U P A -1
H7SC H 0.3235 0.4283 0.4136 0.152 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu Cl 2.1203(4) . ?
Cu P 2.1715(4) . ?
P C4 1.7525(14) . ?
P C51 1.8316(14) . ?
P C61 1.8333(15) . ?
N1 C1 1.3750(17) . ?
N1 C2 1.4011(17) . ?
N1 C11 1.4335(17) . ?
N2 C1 1.3780(16) . ?
N2 C3 1.3961(17) . ?
N2 C31 1.4391(16) . ?
C1 C4 1.3755(18) . ?
C2 C3 1.335(2) . ?
C11 C16 1.3971(19) . ?
C11 C12 1.4006(19) . ?
C12 C13 1.395(2) . ?
C12 C17 1.518(2) . ?
C13 C14 1.381(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.392(2) . ?
C16 C20 1.521(2) . ?
C17 C18 1.529(2) . ?
C17 C19 1.529(3) . ?
C20 C21 1.516(3) . ?
C20 C22 1.521(2) . ?
C31 C36 1.400(2) . ?
C31 C32 1.403(2) . ?
C32 C33 1.396(2) . ?
C32 C37 1.520(2) . ?
C33 C34 1.381(3) . ?
C34 C35 1.380(2) . ?
C35 C36 1.398(2) . ?
C36 C40 1.526(2) . ?
C37 C39 1.524(2) . ?
C37 C38 1.530(2) . ?
C40 C41 1.515(3) . ?
C40 C42 1.522(2) . ?
C51 C56 1.390(2) . ?
C51 C52 1.392(2) . ?
C52 C53 1.391(2) . ?
C53 C54 1.374(3) . ?
C54 C55 1.379(3) . ?
C55 C56 1.386(2) . ?
C61 C66 1.394(2) . ?
C61 C62 1.397(2) . ?
C62 C63 1.387(2) . ?
C63 C64 1.383(2) . ?
C64 C65 1.382(3) . ?
C65 C66 1.383(2) . ?
C1S C2S 1.33(3) . ?
C1S C6S 1.374(14) . ?
C1S C7S 1.429(14) . ?
C2S C3S 1.370(19) . ?
C3S C4S 1.33(3) . ?
C4S C5S 1.48(3) . ?
C5S C6S 1.33(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Cu P 156.724(19) . . ?
C4 P C51 108.14(7) . . ?
C4 P C61 99.87(6) . . ?
C51 P C61 101.46(6) . . ?
C4 P Cu 131.09(5) . . ?
C51 P Cu 106.52(5) . . ?
C61 P Cu 105.86(5) . . ?
C1 N1 C2 110.00(11) . . ?
C1 N1 C11 125.79(11) . . ?
C2 N1 C11 124.18(11) . . ?
C1 N2 C3 110.12(11) . . ?
C1 N2 C31 125.44(11) . . ?
C3 N2 C31 124.22(11) . . ?
N1 C1 C4 132.23(12) . . ?
N1 C1 N2 104.68(11) . . ?
C4 C1 N2 123.08(12) . . ?
C3 C2 N1 107.55(12) . . ?
C2 C3 N2 107.61(12) . . ?
C1 C4 P 133.74(11) . . ?
C16 C11 C12 122.83(13) . . ?
C16 C11 N1 118.48(12) . . ?
C12 C11 N1 118.69(12) . . ?
C13 C12 C11 117.37(14) . . ?
C13 C12 C17 121.86(14) . . ?
C11 C12 C17 120.77(13) . . ?
C14 C13 C12 120.84(15) . . ?
C13 C14 C15 120.52(15) . . ?
C14 C15 C16 121.03(15) . . ?
C15 C16 C11 117.41(14) . . ?
C15 C16 C20 120.58(14) . . ?
C11 C16 C20 122.01(13) . . ?
C12 C17 C18 113.18(15) . . ?
C12 C17 C19 110.70(16) . . ?
C18 C17 C19 110.24(16) . . ?
C21 C20 C16 111.69(14) . . ?
C21 C20 C22 110.85(15) . . ?
C16 C20 C22 111.27(15) . . ?
C36 C31 C32 122.85(13) . . ?
C36 C31 N2 118.46(12) . . ?
C32 C31 N2 118.66(12) . . ?
C33 C32 C31 117.26(14) . . ?
C33 C32 C37 121.01(14) . . ?
C31 C32 C37 121.73(13) . . ?
C34 C33 C32 120.99(15) . . ?
C35 C34 C33 120.48(14) . . ?
C34 C35 C36 121.12(15) . . ?
C35 C36 C31 117.17(14) . . ?
C35 C36 C40 120.58(14) . . ?
C31 C36 C40 122.18(13) . . ?
C32 C37 C39 111.26(13) . . ?
C32 C37 C38 112.15(15) . . ?
C39 C37 C38 110.33(16) . . ?
C41 C40 C42 110.22(15) . . ?
C41 C40 C36 109.90(14) . . ?
C42 C40 C36 113.71(14) . . ?
C56 C51 C52 118.74(14) . . ?
C56 C51 P 118.83(11) . . ?
C52 C51 P 122.42(11) . . ?
C53 C52 C51 120.19(15) . . ?
C54 C53 C52 120.54(16) . . ?
C53 C54 C55 119.68(16) . . ?
C54 C55 C56 120.36(15) . . ?
C55 C56 C51 120.50(15) . . ?
C66 C61 C62 118.61(14) . . ?
C66 C61 P 122.68(11) . . ?
C62 C61 P 118.63(11) . . ?
C63 C62 C61 120.44(15) . . ?
C64 C63 C62 120.27(15) . . ?
C65 C64 C63 119.70(15) . . ?
C64 C65 C66 120.37(16) . . ?
C65 C66 C61 120.60(15) . . ?
C2S C1S C6S 119.9(13) . . ?
C2S C1S C7S 125.4(14) . . ?
C6S C1S C7S 114.7(13) . . ?
C1S C2S C3S 125.6(16) . . ?
C4S C3S C2S 114.2(19) . . ?
C3S C4S C5S 123.0(14) . . ?
C6S C5S C4S 117.3(13) . . ?
C5S C6S C1S 120.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl Cu P C4 -167.87(8) . . . . ?
Cl Cu P C51 58.53(7) . . . . ?
Cl Cu P C61 -48.91(7) . . . . ?
C2 N1 C1 C4 179.02(14) . . . . ?
C11 N1 C1 C4 1.0(2) . . . . ?
C2 N1 C1 N2 -2.03(14) . . . . ?
C11 N1 C1 N2 179.98(12) . . . . ?
C3 N2 C1 N1 1.69(14) . . . . ?
C31 N2 C1 N1 176.41(12) . . . . ?
C3 N2 C1 C4 -179.24(13) . . . . ?
C31 N2 C1 C4 -4.5(2) . . . . ?
C1 N1 C2 C3 1.66(16) . . . . ?
C11 N1 C2 C3 179.69(12) . . . . ?
N1 C2 C3 N2 -0.55(16) . . . . ?
C1 N2 C3 C2 -0.73(16) . . . . ?
C31 N2 C3 C2 -175.52(13) . . . . ?
N1 C1 C4 P -7.1(3) . . . . ?
N2 C1 C4 P 174.15(11) . . . . ?
C51 P C4 C1 111.40(15) . . . . ?
C61 P C4 C1 -142.98(15) . . . . ?
Cu P C4 C1 -21.67(19) . . . . ?
C1 N1 C11 C16 97.69(16) . . . . ?
C2 N1 C11 C16 -80.02(17) . . . . ?
C1 N1 C11 C12 -82.65(17) . . . . ?
C2 N1 C11 C12 99.64(16) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
N1 C11 C12 C13 179.97(13) . . . . ?
C16 C11 C12 C17 178.73(14) . . . . ?
N1 C11 C12 C17 -0.9(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C17 C12 C13 C14 -178.84(17) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C14 C15 C16 C20 -179.59(16) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
N1 C11 C16 C15 179.84(13) . . . . ?
C12 C11 C16 C20 179.91(14) . . . . ?
N1 C11 C16 C20 -0.4(2) . . . . ?
C13 C12 C17 C18 -22.0(2) . . . . ?
C11 C12 C17 C18 158.97(16) . . . . ?
C13 C12 C17 C19 102.38(18) . . . . ?
C11 C12 C17 C19 -76.69(19) . . . . ?
C15 C16 C20 C21 62.2(2) . . . . ?
C11 C16 C20 C21 -117.51(17) . . . . ?
C15 C16 C20 C22 -62.3(2) . . . . ?
C11 C16 C20 C22 118.03(18) . . . . ?
C1 N2 C31 C36 -95.39(16) . . . . ?
C3 N2 C31 C36 78.60(17) . . . . ?
C1 N2 C31 C32 86.44(16) . . . . ?
C3 N2 C31 C32 -99.56(16) . . . . ?
C36 C31 C32 C33 -4.1(2) . . . . ?
N2 C31 C32 C33 173.95(13) . . . . ?
C36 C31 C32 C37 175.97(13) . . . . ?
N2 C31 C32 C37 -5.9(2) . . . . ?
C31 C32 C33 C34 2.1(2) . . . . ?
C37 C32 C33 C34 -178.05(15) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 -2.5(3) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
C34 C35 C36 C40 177.58(15) . . . . ?
C32 C31 C36 C35 2.9(2) . . . . ?
N2 C31 C36 C35 -175.23(12) . . . . ?
C32 C31 C36 C40 -174.12(14) . . . . ?
N2 C31 C36 C40 7.8(2) . . . . ?
C33 C32 C37 C39 -83.43(19) . . . . ?
C31 C32 C37 C39 96.47(18) . . . . ?
C33 C32 C37 C38 40.7(2) . . . . ?
C31 C32 C37 C38 -139.43(16) . . . . ?
C35 C36 C40 C41 -82.6(2) . . . . ?
C31 C36 C40 C41 94.29(19) . . . . ?
C35 C36 C40 C42 41.5(2) . . . . ?
C31 C36 C40 C42 -141.63(16) . . . . ?
C4 P C51 C56 178.68(11) . . . . ?
C61 P C51 C56 74.17(12) . . . . ?
Cu P C51 C56 -36.37(12) . . . . ?
C4 P C51 C52 -0.32(15) . . . . ?
C61 P C51 C52 -104.82(14) . . . . ?
Cu P C51 C52 144.63(13) . . . . ?
C56 C51 C52 C53 -0.1(3) . . . . ?
P C51 C52 C53 178.90(14) . . . . ?
C51 C52 C53 C54 -0.5(3) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C51 -0.5(2) . . . . ?
C52 C51 C56 C55 0.6(2) . . . . ?
P C51 C56 C55 -178.43(12) . . . . ?
C4 P C61 C66 -86.34(13) . . . . ?
C51 P C61 C66 24.62(13) . . . . ?
Cu P C61 C66 135.67(11) . . . . ?
C4 P C61 C62 90.34(12) . . . . ?
C51 P C61 C62 -158.70(12) . . . . ?
Cu P C61 C62 -47.65(12) . . . . ?
C66 C61 C62 C63 0.9(2) . . . . ?
P C61 C62 C63 -175.94(12) . . . . ?
C61 C62 C63 C64 -1.1(2) . . . . ?
C62 C63 C64 C65 0.2(2) . . . . ?
C63 C64 C65 C66 0.8(3) . . . . ?
C64 C65 C66 C61 -1.0(2) . . . . ?
C62 C61 C66 C65 0.2(2) . . . . ?
P C61 C66 C65 176.86(12) . . . . ?
C6S C1S C2S C3S -2(2) . . . . ?
C7S C1S C2S C3S 178.0(12) . . . . ?
C1S C2S C3S C4S 2(2) . . . . ?
C2S C3S C4S C5S -2(2) . . . . ?
C3S C4S C5S C6S 3(2) . . . . ?
C4S C5S C6S C1S -3.1(17) . . . . ?
C2S C1S C6S C5S 2.5(19) . . . . ?
C7S C1S C6S C5S -177.2(10) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_riv1697
_database_code_depnum_ccdc_archive 'CCDC 1529502'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Au I N2 P, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H54 Au I N2 P'
_chemical_formula_weight         953.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   10.3405(4)
_cell_length_b                   18.0429(7)
_cell_length_c                   21.9333(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.4577(19)
_cell_angle_gamma                90
_cell_volume                     4057.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      70.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    13.380
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2555
_exptl_absorpt_correction_T_max  0.6165
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27037
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         70.255
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7725
_reflns_number_gt                7414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0070P)²+10.0471P] 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         7725
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.003
_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
Au Au 0.39417(2) 0.79248(2) 0.18895(2) 0.03254(5) Uani 1 1 d . . . . .
I I 0.19768(3) 0.81258(2) 0.10622(2) 0.04794(8) Uani 1 1 d . . . . .
P P 0.55052(9) 0.79134(5) 0.27137(4) 0.02851(19) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.59440(16) 0.25681(13) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.6221(3) 0.58920(16) 0.35647(13) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.5944(3) 0.63857(19) 0.30846(16) 0.0251(7) Uani 1 1 d . . . . .
C2 C 0.5851(4) 0.5199(2) 0.27369(17) 0.0302(8) Uani 1 1 d . . . . .
H2 H 0.5744 0.4787 0.2465 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6157(4) 0.5164(2) 0.33464(17) 0.0303(8) Uani 1 1 d . . . . .
H3 H 0.6304 0.4727 0.3586 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5921(4) 0.7143(2) 0.31762(17) 0.0303(8) Uani 1 1 d . . . . .
H4 H 0.6199 0.7275 0.3592 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5465(3) 0.61900(19) 0.19406(16) 0.0264(7) Uani 1 1 d . . . . .
C12 C 0.6510(4) 0.6456(2) 0.16559(17) 0.0306(8) Uani 1 1 d . . . . .
C13 C 0.6240(4) 0.6665(2) 0.10414(19) 0.0377(9) Uani 1 1 d . . . . .
H13 H 0.6921 0.6856 0.0835 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4999(5) 0.6598(2) 0.07280(18) 0.0408(10) Uani 1 1 d . . . . .
H14 H 0.4833 0.6750 0.0310 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4001(4) 0.6314(2) 0.10149(18) 0.0377(9) Uani 1 1 d . . . . .
H15 H 0.3157 0.6265 0.0788 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4197(4) 0.6095(2) 0.16323(17) 0.0303(8) Uani 1 1 d . . . . .
C17 C 0.7891(4) 0.6485(2) 0.19977(19) 0.0353(9) Uani 1 1 d . . . . .
H17 H 0.7828 0.6653 0.2427 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8790(4) 0.7027(3) 0.1718(2) 0.0458(10) Uani 1 1 d . . . . .
H18A H 0.9657 0.7018 0.1959 0.055 Uiso 1 1 calc R U . . .
H18B H 0.8860 0.6882 0.1293 0.055 Uiso 1 1 calc R U . . .
H18C H 0.8429 0.7529 0.1724 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8516(4) 0.5714(3) 0.2037(2) 0.0491(11) Uani 1 1 d . . . . .
H19A H 0.9401 0.5746 0.2258 0.059 Uiso 1 1 calc R U . . .
H19B H 0.7993 0.5378 0.2256 0.059 Uiso 1 1 calc R U . . .
H19C H 0.8555 0.5524 0.1621 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3116(4) 0.5764(2) 0.19524(18) 0.0333(8) Uani 1 1 d . . . . .
H20 H 0.3488 0.5316 0.2180 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2631(4) 0.6281(2) 0.24296(19) 0.0403(9) Uani 1 1 d . . . . .
H21A H 0.1937 0.6035 0.2618 0.048 Uiso 1 1 calc R U . . .
H21B H 0.3356 0.6401 0.2748 0.048 Uiso 1 1 calc R U . . .
H21C H 0.2291 0.6739 0.2227 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1933(4) 0.5501(3) 0.1510(2) 0.0468(11) Uani 1 1 d . . . . .
H22A H 0.1276 0.5294 0.1746 0.056 Uiso 1 1 calc R U . . .
H22B H 0.1560 0.5921 0.1264 0.056 Uiso 1 1 calc R U . . .
H22C H 0.2209 0.5119 0.1236 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6610(4) 0.6107(2) 0.41940(16) 0.0280(7) Uani 1 1 d . . . . .
C32 C 0.7932(4) 0.6141(3) 0.44009(19) 0.0433(10) Uani 1 1 d . . . . .
C33 C 0.8311(5) 0.6347(3) 0.5010(2) 0.0495(11) Uani 1 1 d . . . . .
H33 H 0.9211 0.6379 0.5164 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7390(5) 0.6503(2) 0.53881(19) 0.0477(11) Uani 1 1 d . . . . .
H34 H 0.7659 0.6634 0.5805 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6088(5) 0.6473(2) 0.51722(19) 0.0437(10) Uani 1 1 d . . . . .
H35 H 0.5466 0.6592 0.5440 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5657(4) 0.6271(2) 0.45650(18) 0.0339(8) Uani 1 1 d . . . . .
C37 C 0.8953(5) 0.6001(5) 0.3968(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.8486 0.5957 0.3541 0.098 Uiso 1 1 calc R U . . .
C38 C 0.9938(6) 0.6613(5) 0.3970(4) 0.101(3) Uani 1 1 d . . . . .
H38A H 0.9487 0.7083 0.3867 0.122 Uiso 1 1 calc R U . . .
H38B H 1.0443 0.6651 0.4379 0.122 Uiso 1 1 calc R U . . .
H38C H 1.0527 0.6506 0.3665 0.122 Uiso 1 1 calc R U . . .
C39 C 0.9656(7) 0.5268(4) 0.4129(5) 0.126(4) Uani 1 1 d . . . . .
H39A H 0.9014 0.4869 0.4128 0.151 Uiso 1 1 calc R U . . .
H39B H 1.0245 0.5161 0.3824 0.151 Uiso 1 1 calc R U . . .
H39C H 1.0161 0.5305 0.4538 0.151 Uiso 1 1 calc R U . . .
C40 C 0.4216(4) 0.6251(3) 0.4324(2) 0.0460(11) Uani 1 1 d . . . . .
H40 H 0.4132 0.6138 0.3874 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3579(5) 0.7007(3) 0.4399(3) 0.0617(14) Uani 1 1 d . . . . .
H41A H 0.2649 0.6980 0.4240 0.074 Uiso 1 1 calc R U . . .
H41B H 0.3678 0.7141 0.4836 0.074 Uiso 1 1 calc R U . . .
H41C H 0.4001 0.7382 0.4170 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3521(5) 0.5638(3) 0.4633(3) 0.0662(15) Uani 1 1 d . . . . .
H42A H 0.2593 0.5637 0.4469 0.079 Uiso 1 1 calc R U . . .
H42B H 0.3907 0.5158 0.4550 0.079 Uiso 1 1 calc R U . . .
H42C H 0.3618 0.5724 0.5077 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4901(4) 0.8536(2) 0.32752(17) 0.0341(8) Uani 1 1 d . . . . .
C52 C 0.3568(5) 0.8594(3) 0.3294(2) 0.0463(11) Uani 1 1 d . . . . .
H52 H 0.2978 0.8329 0.3005 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3092(6) 0.9037(3) 0.3733(2) 0.0607(14) Uani 1 1 d . . . . .
H53 H 0.2180 0.9066 0.3748 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3936(6) 0.9432(3) 0.4143(2) 0.0627(15) Uani 1 1 d . . . . .
H54 H 0.3607 0.9741 0.4438 0.075 Uiso 1 1 calc R U . . .
C55 C 0.5240(6) 0.9384(3) 0.4128(2) 0.0631(15) Uani 1 1 d . . . . .
H55 H 0.5820 0.9659 0.4415 0.076 Uiso 1 1 calc R U . . .
C56 C 0.5739(5) 0.8937(3) 0.3698(2) 0.0489(11) Uani 1 1 d . . . . .
H56 H 0.6655 0.8907 0.3693 0.059 Uiso 1 1 calc R U . . .
C61 C 0.6996(4) 0.8370(2) 0.25462(18) 0.0337(8) Uani 1 1 d . . . . .
C62 C 0.6948(5) 0.8887(2) 0.2074(2) 0.0412(10) Uani 1 1 d . . . . .
H62 H 0.6139 0.9000 0.1835 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8077(5) 0.9237(3) 0.1951(2) 0.0530(12) Uani 1 1 d . . . . .
H63 H 0.8035 0.9592 0.1630 0.064 Uiso 1 1 calc R U . . .
C64 C 0.9258(5) 0.9076(3) 0.2288(3) 0.0589(14) Uani 1 1 d . . . . .
H64 H 1.0030 0.9312 0.2195 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9317(5) 0.8570(3) 0.2761(3) 0.0573(13) Uani 1 1 d . . . . .
H65 H 1.0129 0.8463 0.3000 0.069 Uiso 1 1 calc R U . . .
C66 C 0.8195(5) 0.8216(3) 0.2888(2) 0.0470(11) Uani 1 1 d . . . . .
H66 H 0.8244 0.7865 0.3213 0.056 Uiso 1 1 calc R U . . .
C1S C -0.0185(13) 0.4650(5) 0.0122(4) 0.156(5) Uani 1 1 d . . . . .
H1SA H -0.1037 0.4481 -0.0091 0.187 Uiso 1 1 calc R U . . .
H1SB H -0.0240 0.4688 0.0568 0.187 Uiso 1 1 calc R U . . .
C2S C 0.0925(14) 0.4115(7) -0.0004(5) 0.153(5) Uani 1 1 d . . . . .
H2SA H 0.0988 0.4093 -0.0451 0.184 Uiso 1 1 calc R U . . .
H2SB H 0.1771 0.4290 0.0211 0.184 Uiso 1 1 calc R U . . .
C3S C 0.064(2) 0.3439(10) 0.0204(7) 0.293(12) Uani 1 1 d . . . . .
H3SA H 0.1325 0.3088 0.0131 0.351 Uiso 1 1 calc R U . . .
H3SB H 0.0582 0.3467 0.0646 0.351 Uiso 1 1 calc R U . . .
H3SC H -0.0199 0.3272 -0.0013 0.351 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
Au P 2.2635(9) . ?
Au I 2.5680(3) . ?
P C4 1.742(4) . ?
P C61 1.827(4) . ?
P C51 1.836(4) . ?
N1 C1 1.380(4) . ?
N1 C2 1.397(5) . ?
N1 C11 1.437(4) . ?
N2 C1 1.381(4) . ?
N2 C3 1.396(5) . ?
N2 C31 1.440(4) . ?
C1 C4 1.381(5) . ?
C2 C3 1.335(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.526(5) . ?
C13 C14 1.380(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.400(5) . ?
C16 C20 1.518(5) . ?
C17 C18 1.532(6) . ?
C17 C19 1.532(6) . ?
C20 C21 1.534(5) . ?
C20 C22 1.535(5) . ?
C31 C32 1.385(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.393(6) . ?
C32 C37 1.529(7) . ?
C33 C34 1.370(7) . ?
C34 C35 1.369(7) . ?
C35 C36 1.397(6) . ?
C36 C40 1.516(6) . ?
C37 C38 1.503(10) . ?
C37 C39 1.527(10) . ?
C40 C42 1.526(7) . ?
C40 C41 1.532(7) . ?
C51 C52 1.388(6) . ?
C51 C56 1.388(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.369(8) . ?
C54 C55 1.356(8) . ?
C55 C56 1.390(7) . ?
C61 C66 1.390(6) . ?
C61 C62 1.391(6) . ?
C62 C63 1.384(6) . ?
C63 C64 1.374(8) . ?
C64 C65 1.378(8) . ?
C65 C66 1.384(7) . ?
C1S C1S 1.442(19) 3_565 ?
C1S C2S 1.553(16) . ?
C2S C3S 1.349(17) . ?

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
P Au I 169.47(3) . . ?
C4 P C61 109.01(19) . . ?
C4 P C51 100.23(17) . . ?
C61 P C51 103.23(18) . . ?
C4 P Au 124.69(13) . . ?
C61 P Au 111.68(13) . . ?
C51 P Au 105.08(14) . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C11 126.7(3) . . ?
C2 N1 C11 123.4(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C31 124.2(3) . . ?
C3 N2 C31 125.2(3) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 C4 133.3(3) . . ?
N2 C1 C4 122.2(3) . . ?
C3 C2 N1 108.2(3) . . ?
C2 C3 N2 107.1(3) . . ?
C1 C4 P 135.4(3) . . ?
C12 C11 C16 123.5(3) . . ?
C12 C11 N1 118.7(3) . . ?
C16 C11 N1 117.6(3) . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C17 121.6(4) . . ?
C11 C12 C17 121.3(3) . . ?
C14 C13 C12 121.0(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 121.6(4) . . ?
C15 C16 C11 116.2(4) . . ?
C15 C16 C20 122.3(3) . . ?
C11 C16 C20 121.5(3) . . ?
C12 C17 C18 113.8(3) . . ?
C12 C17 C19 111.0(3) . . ?
C18 C17 C19 109.2(3) . . ?
C16 C20 C21 113.6(3) . . ?
C16 C20 C22 113.8(3) . . ?
C21 C20 C22 108.4(3) . . ?
C32 C31 C36 123.0(4) . . ?
C32 C31 N2 117.9(3) . . ?
C36 C31 N2 119.2(3) . . ?
C31 C32 C33 117.9(4) . . ?
C31 C32 C37 121.4(4) . . ?
C33 C32 C37 120.6(4) . . ?
C34 C33 C32 120.3(4) . . ?
C35 C34 C33 120.8(4) . . ?
C34 C35 C36 121.2(4) . . ?
C31 C36 C35 116.8(4) . . ?
C31 C36 C40 122.0(4) . . ?
C35 C36 C40 121.1(4) . . ?
C38 C37 C39 109.5(5) . . ?
C38 C37 C32 113.5(6) . . ?
C39 C37 C32 110.2(6) . . ?
C36 C40 C42 111.1(4) . . ?
C36 C40 C41 111.0(4) . . ?
C42 C40 C41 111.3(4) . . ?
C52 C51 C56 118.5(4) . . ?
C52 C51 P 119.4(3) . . ?
C56 C51 P 122.0(4) . . ?
C51 C52 C53 120.4(5) . . ?
C54 C53 C52 120.1(5) . . ?
C55 C54 C53 120.2(5) . . ?
C54 C55 C56 120.7(5) . . ?
C51 C56 C55 120.1(5) . . ?
C66 C61 C62 118.6(4) . . ?
C66 C61 P 121.2(3) . . ?
C62 C61 P 120.2(3) . . ?
C63 C62 C61 120.1(4) . . ?
C64 C63 C62 120.9(5) . . ?
C63 C64 C65 119.6(5) . . ?
C64 C65 C66 120.1(5) . . ?
C65 C66 C61 120.7(5) . . ?
C1S C1S C2S 103.9(16) 3_565 . ?
C3S C2S C1S 107.5(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.0(4) . . . . ?
C11 N1 C1 N2 -175.7(3) . . . . ?
C2 N1 C1 C4 -179.0(4) . . . . ?
C11 N1 C1 C4 5.3(6) . . . . ?
C3 N2 C1 N1 -0.2(4) . . . . ?
C31 N2 C1 N1 175.7(3) . . . . ?
C3 N2 C1 C4 179.0(3) . . . . ?
C31 N2 C1 C4 -5.1(5) . . . . ?
C1 N1 C2 C3 0.2(4) . . . . ?
C11 N1 C2 C3 176.0(3) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N2 C3 C2 0.3(4) . . . . ?
C31 N2 C3 C2 -175.6(3) . . . . ?
N1 C1 C4 P 4.8(7) . . . . ?
N2 C1 C4 P -174.1(3) . . . . ?
C61 P C4 C1 -103.3(4) . . . . ?
C51 P C4 C1 148.7(4) . . . . ?
Au P C4 C1 32.2(5) . . . . ?
C1 N1 C11 C12 75.2(5) . . . . ?
C2 N1 C11 C12 -100.0(4) . . . . ?
C1 N1 C11 C16 -109.6(4) . . . . ?
C2 N1 C11 C16 75.2(4) . . . . ?
C16 C11 C12 C13 2.9(5) . . . . ?
N1 C11 C12 C13 177.8(3) . . . . ?
C16 C11 C12 C17 -174.6(3) . . . . ?
N1 C11 C12 C17 0.2(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C17 C12 C13 C14 176.4(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C14 C15 C16 C20 -178.5(4) . . . . ?
C12 C11 C16 C15 -2.7(5) . . . . ?
N1 C11 C16 C15 -177.6(3) . . . . ?
C12 C11 C16 C20 176.5(3) . . . . ?
N1 C11 C16 C20 1.6(5) . . . . ?
C13 C12 C17 C18 23.4(5) . . . . ?
C11 C12 C17 C18 -159.2(4) . . . . ?
C13 C12 C17 C19 -100.3(4) . . . . ?
C11 C12 C17 C19 77.1(5) . . . . ?
C15 C16 C20 C21 -109.2(4) . . . . ?
C11 C16 C20 C21 71.7(5) . . . . ?
C15 C16 C20 C22 15.6(5) . . . . ?
C11 C16 C20 C22 -163.5(4) . . . . ?
C1 N2 C31 C32 -94.4(5) . . . . ?
C3 N2 C31 C32 80.9(5) . . . . ?
C1 N2 C31 C36 85.4(5) . . . . ?
C3 N2 C31 C36 -99.3(4) . . . . ?
C36 C31 C32 C33 0.3(7) . . . . ?
N2 C31 C32 C33 -179.9(4) . . . . ?
C36 C31 C32 C37 -176.3(5) . . . . ?
N2 C31 C32 C37 3.6(7) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C37 C32 C33 C34 177.1(5) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
N2 C31 C36 C35 179.7(3) . . . . ?
C32 C31 C36 C40 178.2(4) . . . . ?
N2 C31 C36 C40 -1.6(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C34 C35 C36 C40 -178.9(4) . . . . ?
C31 C32 C37 C38 126.5(5) . . . . ?
C33 C32 C37 C38 -50.0(8) . . . . ?
C31 C32 C37 C39 -110.2(6) . . . . ?
C33 C32 C37 C39 73.3(7) . . . . ?
C31 C36 C40 C42 114.3(5) . . . . ?
C35 C36 C40 C42 -67.2(6) . . . . ?
C31 C36 C40 C41 -121.3(4) . . . . ?
C35 C36 C40 C41 57.3(6) . . . . ?
C4 P C51 C52 -98.5(3) . . . . ?
C61 P C51 C52 149.0(3) . . . . ?
Au P C51 C52 31.9(3) . . . . ?
C4 P C51 C56 79.5(4) . . . . ?
C61 P C51 C56 -33.0(4) . . . . ?
Au P C51 C56 -150.2(3) . . . . ?
C56 C51 C52 C53 -0.8(7) . . . . ?
P C51 C52 C53 177.2(4) . . . . ?
C51 C52 C53 C54 1.3(8) . . . . ?
C52 C53 C54 C55 -1.0(8) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C52 C51 C56 C55 0.1(7) . . . . ?
P C51 C56 C55 -177.9(4) . . . . ?
C54 C55 C56 C51 0.2(8) . . . . ?
C4 P C61 C66 -16.0(4) . . . . ?
C51 P C61 C66 89.9(4) . . . . ?
Au P C61 C66 -157.7(3) . . . . ?
C4 P C61 C62 164.7(3) . . . . ?
C51 P C61 C62 -89.4(3) . . . . ?
Au P C61 C62 23.0(4) . . . . ?
C66 C61 C62 C63 0.1(6) . . . . ?
P C61 C62 C63 179.4(3) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C62 C63 C64 C65 -1.2(8) . . . . ?
C63 C64 C65 C66 1.1(8) . . . . ?
C64 C65 C66 C61 -0.5(8) . . . . ?
C62 C61 C66 C65 -0.1(7) . . . . ?
P C61 C66 C65 -179.5(4) . . . . ?
C1S C1S C2S C3S -179.1(11) 3_565 . . . ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077

