# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_fkp170
_database_code_depnum_ccdc_archive 'CCDC 2264854'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================_chemical_name_common              ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au N2 P2'
_chemical_formula_sum            'C41 H35 Au N2 P2'
_chemical_formula_weight         814.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3333(12)
_cell_length_b                   16.3984(11)
_cell_length_c                   17.9958(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.993(8)
_cell_angle_gamma                90
_cell_volume                     3271.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38496
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 1 -3 0.0895
15 1 15 0.0750
27 -30 -10 0.0790
-1 -4 30 0.0936
-2 -21 30 0.1054
-30 1 13 0.0965
-30 -3 -22 0.0815
-9 10 -6 0.0793
-24 29 30 0.0723
1 2 -30 0.0669

_exptl_crystal_preparation       'support MITIGEn holder in mineral oil'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 578 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5992
_reflns_number_total             7876
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+34.2917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10 \\sim C9-C8 \\sim C7-C6
 with sigma of 0.02
 C12-C17 \\sim C16-C15 \\sim C14-C13
 with sigma of 0.02
 C24-C25 \\sim C26-C27 \\sim C28-C29
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C17(H17), C16(H16),
 C15(H15), C14(H14), C13(H13), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C2(H2), C28(H28), C26(H26), C31(H31), C35(H35), C34(H34), C33(H33), C32(H32),
 C27(H27), C7(H7), C8(H8), C9(H9), C10(H10), C25(H25)
3.b Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41), C12(C17,C16,C15,C14,C13), C19(C20,C21,C22,C23,C18),
 C31(C30,C35,C34,C33,C32), C11(C6,C7,C8,C9,C10)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.37229(2) 0.71013(2) 0.70828(2) 0.01876(8) Uani 1 1 d . . . . .
P1 P 0.30118(14) 0.63065(9) 0.79406(9) 0.0162(3) Uani 1 1 d . . . . .
P2 P 0.47851(14) 0.78108(9) 0.63441(9) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.2548(5) 0.7312(3) 0.5511(3) 0.0189(11) Uani 1 1 d . . . . .
N1 N 0.1358(5) 0.6465(3) 0.6522(3) 0.0196(11) Uani 1 1 d . . . . .
C1 C 0.1287(6) 0.5893(4) 0.6011(3) 0.0188(12) Uani 1 1 d . . . . .
C24 C 0.2826(6) 0.8061(4) 0.5246(3) 0.0190(12) Uani 1 1 d D . . . .
C36 C 0.5501(4) 0.7103(2) 0.5807(2) 0.0180(11) Uani 1 1 d G . . . .
C37 C 0.5705(4) 0.7323(2) 0.5099(2) 0.0240(14) Uani 1 1 d G . . . .
H37 H 0.547198 0.784754 0.489678 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6250(4) 0.6775(3) 0.4686(2) 0.0277(15) Uani 1 1 d G . . . .
H38 H 0.638885 0.692505 0.420120 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6590(5) 0.6007(2) 0.4981(2) 0.0327(16) Uani 1 1 d G . . . .
H39 H 0.696259 0.563238 0.469857 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6387(5) 0.5787(2) 0.5690(3) 0.0375(18) Uani 1 1 d G . . . .
H40 H 0.661947 0.526217 0.589153 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5842(4) 0.6335(2) 0.6103(2) 0.0283(15) Uani 1 1 d G . . . .
H41 H 0.570259 0.618465 0.658712 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3663(4) 0.6543(2) 0.89267(16) 0.0193(12) Uani 1 1 d DG . . . .
C17 C 0.3943(4) 0.59628(17) 0.9500(2) 0.0212(13) Uani 1 1 d DG . . . .
H17 H 0.380374 0.540111 0.938473 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4427(4) 0.6205(2) 1.02405(18) 0.0236(13) Uani 1 1 d DG . . . .
H16 H 0.461803 0.580841 1.063209 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4630(4) 0.7027(2) 1.04086(16) 0.0261(14) Uani 1 1 d DG . . . .
H15 H 0.496065 0.719199 1.091500 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4350(4) 0.76066(18) 0.9836(2) 0.0260(14) Uani 1 1 d DG . . . .
H14 H 0.448898 0.816830 0.995057 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3866(4) 0.7365(2) 0.90948(19) 0.0224(13) Uani 1 1 d DG . . . .
H13 H 0.367469 0.776102 0.870321 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2262(5) 0.6665(4) 0.5084(3) 0.0193(12) Uani 1 1 d . . . . .
C19 C 0.2850(4) 0.4630(2) 0.8183(2) 0.0222(13) Uani 1 1 d G . . . .
H19 H 0.241053 0.476455 0.856224 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3077(4) 0.3818(2) 0.8041(2) 0.0235(13) Uani 1 1 d G . . . .
H20 H 0.279395 0.339792 0.832230 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3720(4) 0.36213(17) 0.7486(2) 0.0239(13) Uani 1 1 d G . . . .
H21 H 0.387577 0.306646 0.738897 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4135(4) 0.4236(2) 0.7074(2) 0.0287(15) Uani 1 1 d G . . . .
H22 H 0.457417 0.410162 0.669557 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3907(4) 0.5048(2) 0.7217(2) 0.0243(14) Uani 1 1 d G . . . .
H23 H 0.419076 0.546825 0.693550 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3265(4) 0.52449(17) 0.7771(2) 0.0183(12) Uani 1 1 d G . . . .
C29 C 0.3861(6) 0.8447(4) 0.5648(3) 0.0187(12) Uani 1 1 d D . . . .
C2 C 0.1767(6) 0.5972(4) 0.5354(4) 0.0207(13) Uani 1 1 d . . . . .
H2 H 0.175323 0.549357 0.505551 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4119(6) 0.9248(4) 0.5483(4) 0.0220(13) Uani 1 1 d D . . . .
H28 H 0.482173 0.950896 0.576158 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2342(6) 0.9277(4) 0.4503(4) 0.0262(14) Uani 1 1 d D . . . .
H26 H 0.182485 0.956155 0.410382 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0694(7) 0.5091(4) 0.6113(4) 0.0290(15) Uani 1 1 d . . . . .
H5A H 0.103643 0.487230 0.661883 0.044 Uiso 1 1 calc R U . . .
H5B H 0.083495 0.470553 0.572510 0.044 Uiso 1 1 calc R U . . .
H5C H -0.017531 0.517438 0.606297 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5729(3) 0.9035(3) 0.7316(3) 0.0258(14) Uani 1 1 d G . . . .
H31 H 0.495784 0.904060 0.744454 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5985(3) 0.8466(2) 0.6799(2) 0.0203(13) Uani 1 1 d G . . . .
C35 C 0.7114(4) 0.8458(2) 0.6611(2) 0.0263(14) Uani 1 1 d G . . . .
H35 H 0.728937 0.806931 0.625765 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7987(3) 0.9020(3) 0.6939(3) 0.0291(15) Uani 1 1 d G . . . .
H34 H 0.875838 0.901472 0.680999 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7731(4) 0.9589(3) 0.7455(3) 0.0325(17) Uani 1 1 d G . . . .
H33 H 0.832714 0.997307 0.767961 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6602(4) 0.9597(2) 0.7644(2) 0.0301(15) Uani 1 1 d G . . . .
H32 H 0.642688 0.998602 0.799689 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3350(6) 0.9660(4) 0.4913(4) 0.0260(14) Uani 1 1 d D . . . .
H27 H 0.351435 1.021031 0.480368 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1422(2) 0.6388(2) 0.7856(2) 0.0189(12) Uani 1 1 d DG . . . .
C6 C 0.0748(3) 0.6451(2) 0.71192(18) 0.0188(12) Uani 1 1 d DG . . . .
C7 C -0.0494(3) 0.6562(3) 0.69957(17) 0.0250(14) Uani 1 1 d DG . . . .
H7 H -0.095469 0.660519 0.649211 0.030 Uiso 1 1 calc R U . . .
C8 C -0.1061(3) 0.6611(3) 0.7609(2) 0.0283(15) Uani 1 1 d DG . . . .
H8 H -0.190892 0.668745 0.752465 0.034 Uiso 1 1 calc R U . . .
C9 C -0.0386(3) 0.6549(3) 0.8346(2) 0.0265(14) Uani 1 1 d DG . . . .
H9 H -0.077342 0.658206 0.876515 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0855(3) 0.6437(3) 0.84695(17) 0.0203(13) Uani 1 1 d DG . . . .
H10 H 0.131633 0.639440 0.897311 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2493(7) 0.6626(5) 0.4291(4) 0.0333(17) Uani 1 1 d . . . . .
H4A H 0.173399 0.670965 0.392325 0.050 Uiso 1 1 calc R U . . .
H4B H 0.282726 0.609119 0.420648 0.050 Uiso 1 1 calc R U . . .
H4C H 0.306887 0.705326 0.422670 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2073(6) 0.8485(4) 0.4663(4) 0.0243(14) Uani 1 1 d D . . . .
H25 H 0.137390 0.822831 0.437539 0.029 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 P1 2.2909(15) . ?
Au P2 2.2881(15) . ?
P1 C12 1.816(3) . ?
P1 C18 1.800(3) . ?
P1 C11 1.781(3) . ?
P2 C36 1.807(3) . ?
P2 C29 1.791(7) . ?
P2 C30 1.793(3) . ?
N2 C24 1.378(8) . ?
N2 C3 1.311(8) . ?
N1 C1 1.305(8) . ?
N1 C6 1.393(6) . ?
C1 C2 1.405(9) . ?
C1 C5 1.506(9) . ?
C24 C29 1.395(9) . ?
C24 C25 1.393(8) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C3 C2 1.397(9) . ?
C3 C4 1.505(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C18 1.3900 . ?
C29 C28 1.391(8) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.377(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(9) . ?
C26 C25 1.377(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C27 H27 0.9500 . ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C25 H25 0.9500 . ?

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 Au P1 169.12(6) . . ?
C12 P1 Au 114.12(14) . . ?
C18 P1 Au 110.21(14) . . ?
C18 P1 C12 109.0(2) . . ?
C11 P1 Au 113.00(15) . . ?
C11 P1 C12 105.4(2) . . ?
C11 P1 C18 104.6(2) . . ?
C36 P2 Au 109.44(14) . . ?
C29 P2 Au 113.6(2) . . ?
C29 P2 C36 105.2(2) . . ?
C29 P2 C30 104.4(3) . . ?
C30 P2 Au 118.71(16) . . ?
C30 P2 C36 104.3(2) . . ?
C3 N2 C24 124.4(5) . . ?
C1 N1 C6 124.4(5) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 C5 120.3(6) . . ?
C2 C1 C5 116.4(6) . . ?
N2 C24 C29 116.9(5) . . ?
N2 C24 C25 123.9(6) . . ?
C25 C24 C29 118.8(6) . . ?
C37 C36 P2 120.2(2) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 P2 119.8(2) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C17 C12 P1 124.2(2) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 P1 115.8(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C3 C2 121.5(6) . . ?
N2 C3 C4 121.2(6) . . ?
C2 C3 C4 117.2(6) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C18 C23 H23 120.0 . . ?
C19 C18 P1 121.9(2) . . ?
C23 C18 P1 118.1(2) . . ?
C23 C18 C19 120.0 . . ?
C24 C29 P2 113.9(4) . . ?
C28 C29 P2 125.5(5) . . ?
C28 C29 C24 120.6(6) . . ?
C1 C2 H2 115.8 . . ?
C3 C2 C1 128.4(6) . . ?
C3 C2 H2 115.8 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(6) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C30 P2 117.6(2) . . ?
C31 C30 C35 120.0 . . ?
C35 C30 P2 122.2(2) . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H27 120.0 . . ?
C6 C11 P1 115.7(2) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 P1 124.2(2) . . ?
C11 C6 N1 118.3(3) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 N1 121.5(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?

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
Au P1 C12 C17 -142.8(2) . . . . ?
Au P1 C12 C13 37.9(3) . . . . ?
Au P1 C18 C19 -175.9(2) . . . . ?
Au P1 C18 C23 4.9(3) . . . . ?
Au P1 C11 C6 38.1(2) . . . . ?
Au P1 C11 C10 -138.3(2) . . . . ?
Au P2 C36 C37 149.9(2) . . . . ?
Au P2 C36 C41 -29.7(3) . . . . ?
Au P2 C29 C24 -46.3(5) . . . . ?
Au P2 C29 C28 135.3(5) . . . . ?
Au P2 C30 C31 -52.0(3) . . . . ?
Au P2 C30 C35 132.7(2) . . . . ?
P1 C12 C17 C16 -179.3(3) . . . . ?
P1 C12 C13 C14 179.3(3) . . . . ?
P1 C11 C6 N1 -1.6(4) . . . . ?
P1 C11 C6 C7 -176.5(3) . . . . ?
P1 C11 C10 C9 176.2(3) . . . . ?
P2 C36 C37 C38 -179.6(3) . . . . ?
P2 C36 C41 C40 179.6(3) . . . . ?
P2 C29 C28 C27 177.7(5) . . . . ?
P2 C30 C35 C34 175.2(3) . . . . ?
N2 C24 C29 P2 10.3(7) . . . . ?
N2 C24 C29 C28 -171.2(5) . . . . ?
N2 C24 C25 C26 171.0(6) . . . . ?
N2 C3 C2 C1 13.4(10) . . . . ?
N1 C1 C2 C3 -7.7(11) . . . . ?
N1 C6 C7 C8 -174.7(4) . . . . ?
C1 N1 C6 C11 113.8(6) . . . . ?
C1 N1 C6 C7 -71.4(7) . . . . ?
C24 N2 C3 C2 -167.5(6) . . . . ?
C24 N2 C3 C4 14.6(10) . . . . ?
C24 C29 C28 C27 -0.5(9) . . . . ?
C36 P2 C29 C24 73.4(5) . . . . ?
C36 P2 C29 C28 -105.0(5) . . . . ?
C36 P2 C30 C31 -174.1(2) . . . . ?
C36 P2 C30 C35 10.6(3) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C12 P1 C18 C19 58.1(3) . . . . ?
C12 P1 C18 C23 -121.1(3) . . . . ?
C12 P1 C11 C6 163.3(2) . . . . ?
C12 P1 C11 C10 -13.0(3) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C3 N2 C24 C29 -132.2(6) . . . . ?
C3 N2 C24 C25 55.3(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C18 P1 -179.2(3) . . . . ?
C20 C19 C18 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C22 C23 C18 P1 179.2(3) . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C18 P1 C12 C17 -19.2(3) . . . . ?
C18 P1 C12 C13 161.6(2) . . . . ?
C18 P1 C11 C6 -81.8(3) . . . . ?
C18 P1 C11 C10 101.8(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C29 P2 C36 C37 27.5(3) . . . . ?
C29 P2 C36 C41 -152.1(3) . . . . ?
C29 P2 C30 C31 75.7(3) . . . . ?
C29 P2 C30 C35 -99.6(3) . . . . ?
C29 C24 C25 C26 -1.4(9) . . . . ?
C29 C28 C27 C26 -1.0(9) . . . . ?
C5 C1 C2 C3 173.7(6) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C30 P2 C36 C37 -82.1(3) . . . . ?
C30 P2 C36 C41 98.3(3) . . . . ?
C30 P2 C29 C24 -177.1(4) . . . . ?
C30 P2 C29 C28 4.5(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C30 P2 -175.4(3) . . . . ?
C32 C31 C30 C35 0.0 . . . . ?
C27 C26 C25 C24 -0.1(10) . . . . ?
C11 P1 C12 C17 92.6(3) . . . . ?
C11 P1 C12 C13 -86.6(3) . . . . ?
C11 P1 C18 C19 -54.2(3) . . . . ?
C11 P1 C18 C23 126.6(3) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 N1 C1 C2 170.5(5) . . . . ?
C6 N1 C1 C5 -10.9(9) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 N1 174.9(4) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C4 C3 C2 C1 -168.6(7) . . . . ?
C25 C24 C29 P2 -176.7(5) . . . . ?
C25 C24 C29 C28 1.7(9) . . . . ?
C25 C26 C27 C28 1.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 84.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order -
_STOE_evaluation_LANA_max_2theta_available 63.8
_STOE_evaluation_LANA_max_2theta_desired 63.8
_STOE_evaluation_LANA_mean_redundancy 4.0
_STOE_evaluation_LANA_number_refls_after_OR 37709
_STOE_evaluation_LANA_number_refls_outliers 12341
_STOE_evaluation_LANA_number_refls_total 50050
_STOE_evaluation_LANA_number_refls_unique 9545
_STOE_evaluation_LANA_number_refls_written 37709
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.7   13.5   20.3   27.1   33.9   40.7   47.5   54.3   61.1
#----------------------------------------------------------------------------
<Resolution>    5.10   2.95   1.96   1.51   1.21   1.02   0.88   0.78   0.72
N(total)         430   1669   3965   6035   7530   9285  10235   9084   1817
<Redundancy>     6.0    6.0    6.6    6.0    5.0    4.5    3.8    3.0    1.6
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   95.8   39.9
<I/sigma>       76.5   52.4   31.3   22.2   14.8   10.2    5.7    3.1    1.3
R(int)         0.070  0.056  0.047  0.042  0.049  0.058  0.084  0.184  0.600
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP170
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '9.6 h'
_STOE_measurement_total_frame_number 578
_STOE_measurement_total_run_number 12
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_fkp189-5
_database_code_depnum_ccdc_archive 'CCDC 2264855'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Ag N2 P2'
_chemical_formula_sum            'C41 H35 Ag N2 P2'
_chemical_formula_weight         725.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.1322(6)
_cell_length_b                   9.0059(3)
_cell_length_c                   23.0302(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.404(3)
_cell_angle_gamma                90
_cell_volume                     3336.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25936
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -1 0.1308
16 -30 3 0.2364
-5 30 -2 0.1946
-9 1 30 0.2240
2 -1 -6 0.2008
-30 19 3 0.1968
30 17 -3 0.1861
-5 -30 8 0.2065
-30 -1 5 0.1368

_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20028
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.177
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
 250 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6897
_reflns_number_total             8150
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.6866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C2(H2), C25(H25), C28(H28), C35(H35), C10(H10), C7(H7), C31(H31),
 C26(H26), C21(H21), C19(H19), C22(H22), C33(H33), C32(H32), C34(H34), C20(H20),
  C13(H13), C27(H27), C8(H8), C9(H9), C41(H41), C17(H17), C16(H16), C40(H40),
 C37(H37), C14(H14), C39(H39), C15(H15), C38(H38)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.24640(2) 0.42938(2) 0.58315(2) 0.01687(5) Uani 1 1 d . . . . .
P2 P 0.24927(3) 0.41116(5) 0.47918(2) 0.01680(9) Uani 1 1 d . . . . .
P1 P 0.21072(3) 0.60263(5) 0.65792(2) 0.01687(9) Uani 1 1 d . . . . .
N1 N 0.24228(9) 0.28657(16) 0.67277(6) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.28882(9) 0.17165(16) 0.56278(6) 0.0192(3) Uani 1 1 d . . . . .
C24 C 0.18302(10) 0.3359(2) 0.70911(7) 0.0188(3) Uani 1 1 d . . . . .
C29 C 0.15558(10) 0.4854(2) 0.70534(7) 0.0182(3) Uani 1 1 d . . . . .
C23 C 0.10018(12) 0.55766(18) 0.45586(8) 0.0220(4) Uani 1 1 d . . . . .
H23 H 0.093314 0.539019 0.495806 0.026 Uiso 1 1 calc R U . . .
C18 C 0.17113(11) 0.50663(18) 0.43131(8) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.23984(10) 0.21636(18) 0.46208(7) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.36372(11) 0.1442(2) 0.65605(8) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.414907 0.110271 0.674517 0.025 Uiso 1 1 calc R U . . .
C3 C 0.35185(11) 0.11554(19) 0.59583(8) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.31077(11) 0.21568(19) 0.69247(8) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.14290(11) 0.2394(2) 0.74579(8) 0.0223(4) Uani 1 1 d . . . . .
H25 H 0.159106 0.138046 0.748170 0.027 Uiso 1 1 calc R U . . .
C6 C 0.26401(11) 0.11666(19) 0.50813(8) 0.0195(3) Uani 1 1 d . . . . .
C28 C 0.09161(11) 0.5326(2) 0.73793(8) 0.0217(4) Uani 1 1 d . . . . .
H28 H 0.073573 0.632934 0.735003 0.026 Uiso 1 1 calc R U . . .
C35 C 0.16450(11) 0.9039(2) 0.63868(8) 0.0212(4) Uani 1 1 d . . . . .
H35 H 0.215537 0.931703 0.659114 0.025 Uiso 1 1 calc R U . . .
C12 C 0.34766(11) 0.4714(2) 0.45348(8) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.20808(11) 0.1623(2) 0.40821(8) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.191805 0.229992 0.377821 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25245(13) -0.0356(2) 0.49705(9) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.266380 -0.105048 0.527293 0.031 Uiso 1 1 calc R U . . .
C31 C 0.06501(11) 0.7170(2) 0.60623(8) 0.0210(4) Uani 1 1 d . . . . .
H31 H 0.048115 0.615921 0.604195 0.025 Uiso 1 1 calc R U . . .
C26 C 0.08024(11) 0.2895(2) 0.77847(8) 0.0252(4) Uani 1 1 d . . . . .
H26 H 0.055060 0.223016 0.803883 0.030 Uiso 1 1 calc R U . . .
C30 C 0.14140(10) 0.75498(19) 0.63572(7) 0.0175(3) Uani 1 1 d . . . . .
C21 C 0.04884(12) 0.6620(2) 0.36387(9) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.007005 0.713846 0.340735 0.031 Uiso 1 1 calc R U . . .
C36 C 0.29512(11) 0.68296(19) 0.70460(8) 0.0203(4) Uani 1 1 d . . . . .
C19 C 0.18074(12) 0.5357(2) 0.37280(8) 0.0223(4) Uani 1 1 d . . . . .
H19 H 0.229275 0.502967 0.355688 0.027 Uiso 1 1 calc R U . . .
C22 C 0.03917(12) 0.6358(2) 0.42235(9) 0.0259(4) Uani 1 1 d . . . . .
H22 H -0.008826 0.671029 0.439475 0.031 Uiso 1 1 calc R U . . .
C33 C 0.03834(12) 0.9730(2) 0.58278(8) 0.0247(4) Uani 1 1 d . . . . .
H33 H 0.003469 1.047208 0.564620 0.030 Uiso 1 1 calc R U . . .
C32 C 0.01412(11) 0.8252(2) 0.58012(8) 0.0234(4) Uani 1 1 d . . . . .
H32 H -0.037527 0.798390 0.560307 0.028 Uiso 1 1 calc R U . . .
C5 C 0.33704(12) 0.2128(3) 0.75708(8) 0.0301(4) Uani 1 1 d . . . . .
H5A H 0.324723 0.309018 0.774351 0.045 Uiso 1 1 calc R U . . .
H5B H 0.396853 0.193151 0.762807 0.045 Uiso 1 1 calc R U . . .
H5C H 0.306514 0.134436 0.775854 0.045 Uiso 1 1 calc R U . . .
C34 C 0.11340(12) 1.0121(2) 0.61194(8) 0.0241(4) Uani 1 1 d . . . . .
H34 H 0.130019 1.113305 0.613681 0.029 Uiso 1 1 calc R U . . .
C20 C 0.11920(13) 0.6127(2) 0.33932(9) 0.0265(4) Uani 1 1 d . . . . .
H20 H 0.125751 0.631320 0.299336 0.032 Uiso 1 1 calc R U . . .
C13 C 0.39101(12) 0.3906(2) 0.41463(9) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.369778 0.298377 0.400008 0.034 Uiso 1 1 calc R U . . .
C27 C 0.05361(12) 0.4368(2) 0.77451(8) 0.0256(4) Uani 1 1 d . . . . .
H27 H 0.010007 0.470684 0.796635 0.031 Uiso 1 1 calc R U . . .
C8 C 0.22138(13) -0.0866(2) 0.44330(9) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.214624 -0.190279 0.437052 0.034 Uiso 1 1 calc R U . . .
C9 C 0.19991(12) 0.0110(2) 0.39839(9) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.179771 -0.025154 0.361195 0.032 Uiso 1 1 calc R U . . .
C4 C 0.41817(12) 0.0205(2) 0.57029(9) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.404977 -0.084749 0.575239 0.040 Uiso 1 1 calc R U . . .
H4B H 0.472507 0.042333 0.590476 0.040 Uiso 1 1 calc R U . . .
H4C H 0.419711 0.042755 0.528738 0.040 Uiso 1 1 calc R U . . .
C41 C 0.36453(12) 0.7340(2) 0.67906(9) 0.0287(4) Uani 1 1 d . . . . .
H41 H 0.366762 0.726536 0.638063 0.034 Uiso 1 1 calc R U . . .
C17 C 0.38039(13) 0.6054(2) 0.47423(10) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.350922 0.661783 0.500779 0.037 Uiso 1 1 calc R U . . .
C16 C 0.45479(14) 0.6582(3) 0.45705(10) 0.0389(5) Uani 1 1 d . . . . .
H16 H 0.476426 0.750033 0.471721 0.047 Uiso 1 1 calc R U . . .
C40 C 0.43092(12) 0.7959(2) 0.71246(11) 0.0356(5) Uani 1 1 d . . . . .
H40 H 0.477520 0.833467 0.694301 0.043 Uiso 1 1 calc R U . . .
C37 C 0.29349(13) 0.6938(3) 0.76447(9) 0.0391(5) Uani 1 1 d . . . . .
H37 H 0.246195 0.660030 0.782805 0.047 Uiso 1 1 calc R U . . .
C14 C 0.46567(13) 0.4449(3) 0.39715(10) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.495073 0.390048 0.370089 0.045 Uiso 1 1 calc R U . . .
C39 C 0.42896(13) 0.8027(3) 0.77197(10) 0.0374(5) Uani 1 1 d . . . . .
H39 H 0.475195 0.841343 0.795199 0.045 Uiso 1 1 calc R U . . .
C15 C 0.49747(13) 0.5773(3) 0.41863(11) 0.0397(6) Uani 1 1 d . . . . .
H15 H 0.549037 0.612767 0.406845 0.048 Uiso 1 1 calc R U . . .
C38 C 0.36036(14) 0.7536(3) 0.79772(11) 0.0470(6) Uani 1 1 d . . . . .
H38 H 0.358638 0.760752 0.838763 0.056 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
Ag P2 2.4040(5) . ?
Ag P1 2.4254(5) . ?
Ag N1 2.4371(14) . ?
Ag N2 2.4749(14) . ?
P2 C18 1.8250(17) . ?
P2 C11 1.8019(17) . ?
P2 C12 1.8188(19) . ?
P1 C29 1.8023(18) . ?
P1 C30 1.8184(18) . ?
P1 C36 1.8190(18) . ?
N1 C24 1.391(2) . ?
N1 C1 1.326(2) . ?
N2 C3 1.323(2) . ?
N2 C6 1.383(2) . ?
C24 C29 1.418(3) . ?
C24 C25 1.404(2) . ?
C29 C28 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C18 1.393(3) . ?
C23 C22 1.394(3) . ?
C18 C19 1.393(3) . ?
C11 C6 1.421(2) . ?
C11 C10 1.393(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(3) . ?
C2 C1 1.399(3) . ?
C3 C4 1.523(3) . ?
C1 C5 1.516(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C6 C7 1.405(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C30 1.392(2) . ?
C35 C34 1.389(3) . ?
C12 C13 1.384(3) . ?
C12 C17 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.403(2) . ?
C31 C32 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C21 C20 1.380(3) . ?
C36 C41 1.383(3) . ?
C36 C37 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(3) . ?
C33 C34 1.384(3) . ?
C32 H32 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C34 H34 0.9500 . ?
C20 H20 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C27 H27 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.368(3) . ?
C15 H15 0.9500 . ?
C38 H38 0.9500 . ?

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 Ag P1 140.783(16) . . ?
P2 Ag N1 144.23(4) . . ?
P2 Ag N2 73.76(3) . . ?
P1 Ag N1 73.43(4) . . ?
P1 Ag N2 145.29(4) . . ?
N1 Ag N2 72.04(5) . . ?
C18 P2 Ag 120.29(6) . . ?
C11 P2 Ag 106.05(6) . . ?
C11 P2 C18 106.49(8) . . ?
C11 P2 C12 106.28(8) . . ?
C12 P2 Ag 112.82(6) . . ?
C12 P2 C18 104.03(8) . . ?
C29 P1 Ag 102.03(6) . . ?
C29 P1 C30 106.92(8) . . ?
C29 P1 C36 104.87(8) . . ?
C30 P1 Ag 117.40(6) . . ?
C30 P1 C36 106.40(8) . . ?
C36 P1 Ag 117.89(6) . . ?
C24 N1 Ag 113.95(11) . . ?
C1 N1 Ag 117.89(12) . . ?
C1 N1 C24 122.76(15) . . ?
C3 N2 Ag 117.43(11) . . ?
C3 N2 C6 122.89(15) . . ?
C6 N2 Ag 116.33(11) . . ?
N1 C24 C29 119.48(15) . . ?
N1 C24 C25 122.31(16) . . ?
C25 C24 C29 117.92(16) . . ?
C24 C29 P1 115.29(13) . . ?
C28 C29 P1 124.74(14) . . ?
C28 C29 C24 119.96(16) . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.61(18) . . ?
C22 C23 H23 119.7 . . ?
C23 C18 P2 117.47(14) . . ?
C19 C18 P2 123.36(14) . . ?
C19 C18 C23 119.12(16) . . ?
C6 C11 P2 115.99(12) . . ?
C10 C11 P2 123.65(13) . . ?
C10 C11 C6 120.31(15) . . ?
C3 C2 H2 115.4 . . ?
C1 C2 H2 115.4 . . ?
C1 C2 C3 129.15(16) . . ?
N2 C3 C2 122.45(17) . . ?
N2 C3 C4 121.61(16) . . ?
C2 C3 C4 115.89(16) . . ?
N1 C1 C2 123.19(16) . . ?
N1 C1 C5 120.46(17) . . ?
C2 C1 C5 116.32(16) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.08(18) . . ?
C26 C25 H25 119.5 . . ?
N2 C6 C11 119.78(15) . . ?
N2 C6 C7 122.69(16) . . ?
C7 C6 C11 117.14(16) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.40(18) . . ?
C27 C28 H28 119.3 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C30 120.43(16) . . ?
C13 C12 P2 123.41(15) . . ?
C13 C12 C17 118.83(19) . . ?
C17 C12 P2 117.77(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.86(17) . . ?
C9 C10 H10 119.6 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.49(17) . . ?
C8 C7 H7 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.57(16) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.62(17) . . ?
C27 C26 H26 119.7 . . ?
C35 C30 P1 123.82(13) . . ?
C35 C30 C31 118.73(16) . . ?
C31 C30 P1 116.76(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.02(17) . . ?
C41 C36 P1 118.33(14) . . ?
C41 C36 C37 118.56(17) . . ?
C37 C36 P1 123.10(15) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.06(18) . . ?
C20 C19 H19 120.0 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.72(18) . . ?
C21 C22 H22 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 119.92(17) . . ?
C31 C32 C33 120.11(17) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.23(17) . . ?
C33 C34 H34 119.9 . . ?
C21 C20 C19 120.45(19) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C28 C27 C26 118.99(18) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.93(17) . . ?
C9 C8 H8 119.5 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.22(17) . . ?
C8 C9 H9 120.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C36 C41 H41 119.5 . . ?
C36 C41 C40 120.9(2) . . ?
C40 C41 H41 119.5 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(2) . . ?
C39 C40 H40 120.2 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.94(19) . . ?
C38 C39 H39 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag P2 C18 C23 -15.40(16) . . . . ?
Ag P2 C18 C19 161.88(12) . . . . ?
Ag P2 C11 C6 -22.82(14) . . . . ?
Ag P2 C11 C10 154.76(14) . . . . ?
Ag P2 C12 C13 132.07(15) . . . . ?
Ag P2 C12 C17 -47.87(16) . . . . ?
Ag P1 C29 C24 32.42(13) . . . . ?
Ag P1 C29 C28 -148.98(14) . . . . ?
Ag P1 C30 C35 -115.80(15) . . . . ?
Ag P1 C30 C31 54.51(15) . . . . ?
Ag P1 C36 C41 44.57(17) . . . . ?
Ag P1 C36 C37 -134.69(16) . . . . ?
Ag N1 C24 C29 -24.50(18) . . . . ?
Ag N1 C24 C25 149.13(13) . . . . ?
Ag N1 C1 C2 -38.5(2) . . . . ?
Ag N1 C1 C5 139.51(15) . . . . ?
Ag N2 C3 C2 38.4(2) . . . . ?
Ag N2 C3 C4 -139.11(14) . . . . ?
Ag N2 C6 C11 19.1(2) . . . . ?
Ag N2 C6 C7 -153.61(15) . . . . ?
P2 C18 C19 C20 -178.31(14) . . . . ?
P2 C11 C6 N2 3.1(2) . . . . ?
P2 C11 C6 C7 176.17(14) . . . . ?
P2 C11 C10 C9 -177.87(15) . . . . ?
P2 C12 C13 C14 179.85(16) . . . . ?
P2 C12 C17 C16 179.67(16) . . . . ?
P1 C29 C28 C27 -178.36(14) . . . . ?
P1 C36 C41 C40 -179.81(16) . . . . ?
P1 C36 C37 C38 178.81(19) . . . . ?
N1 C24 C29 P1 -6.6(2) . . . . ?
N1 C24 C29 C28 174.70(16) . . . . ?
N1 C24 C25 C26 -175.53(16) . . . . ?
N2 C6 C7 C8 174.76(18) . . . . ?
C24 N1 C1 C2 169.04(17) . . . . ?
C24 N1 C1 C5 -12.9(3) . . . . ?
C24 C29 C28 C27 0.2(3) . . . . ?
C24 C25 C26 C27 1.9(3) . . . . ?
C29 P1 C30 C35 130.43(16) . . . . ?
C29 P1 C30 C31 -59.26(15) . . . . ?
C29 P1 C36 C41 157.18(15) . . . . ?
C29 P1 C36 C37 -22.1(2) . . . . ?
C29 C24 C25 C26 -1.8(2) . . . . ?
C29 C28 C27 C26 -0.2(3) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C18 P2 C11 C6 -152.05(13) . . . . ?
C18 P2 C11 C10 25.53(17) . . . . ?
C18 P2 C12 C13 -95.93(17) . . . . ?
C18 P2 C12 C17 84.13(16) . . . . ?
C18 C23 C22 C21 0.5(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C11 P2 C18 C23 105.04(14) . . . . ?
C11 P2 C18 C19 -77.68(16) . . . . ?
C11 P2 C12 C13 16.27(18) . . . . ?
C11 P2 C12 C17 -163.67(14) . . . . ?
C11 C6 C7 C8 1.9(3) . . . . ?
C11 C10 C9 C8 1.9(3) . . . . ?
C3 N2 C6 C11 -139.70(18) . . . . ?
C3 N2 C6 C7 47.6(3) . . . . ?
C3 C2 C1 N1 -9.1(3) . . . . ?
C3 C2 C1 C5 172.82(19) . . . . ?
C1 N1 C24 C29 128.93(18) . . . . ?
C1 N1 C24 C25 -57.4(2) . . . . ?
C1 C2 C3 N2 8.6(3) . . . . ?
C1 C2 C3 C4 -173.82(18) . . . . ?
C25 C24 C29 P1 179.46(13) . . . . ?
C25 C24 C29 C28 0.8(2) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C6 N2 C3 C2 -163.09(17) . . . . ?
C6 N2 C3 C4 19.4(3) . . . . ?
C6 C11 C10 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C12 P2 C18 C23 -142.91(14) . . . . ?
C12 P2 C18 C19 34.37(17) . . . . ?
C12 P2 C11 C6 97.47(14) . . . . ?
C12 P2 C11 C10 -84.95(16) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C12 C17 C16 C15 0.1(3) . . . . ?
C10 C11 C6 N2 -174.56(16) . . . . ?
C10 C11 C6 C7 -1.5(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C30 P1 C29 C24 156.25(12) . . . . ?
C30 P1 C29 C28 -25.15(17) . . . . ?
C30 P1 C36 C41 -89.74(16) . . . . ?
C30 P1 C36 C37 91.00(19) . . . . ?
C30 C35 C34 C33 0.9(3) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C36 P1 C29 C24 -91.04(14) . . . . ?
C36 P1 C29 C28 87.56(16) . . . . ?
C36 P1 C30 C35 18.77(18) . . . . ?
C36 P1 C30 C31 -170.92(14) . . . . ?
C36 C41 C40 C39 2.0(3) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C22 C23 C18 P2 177.88(14) . . . . ?
C22 C23 C18 C19 0.5(3) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
C32 C31 C30 P1 -170.16(14) . . . . ?
C32 C31 C30 C35 0.7(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C34 C35 C30 P1 168.94(14) . . . . ?
C34 C35 C30 C31 -1.2(3) . . . . ?
C34 C33 C32 C31 -0.4(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C41 C36 C37 C38 -0.4(3) . . . . ?
C41 C40 C39 C38 -2.5(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
C40 C39 C38 C37 1.6(4) . . . . ?
C37 C36 C41 C40 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 82.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.4
_STOE_evaluation_LANA_max_2theta_desired 60.4
_STOE_evaluation_LANA_mean_redundancy 2.5
_STOE_evaluation_LANA_number_refls_after_OR 20036
_STOE_evaluation_LANA_number_refls_outliers 3445
_STOE_evaluation_LANA_number_refls_total 23481
_STOE_evaluation_LANA_number_refls_unique 8154
_STOE_evaluation_LANA_number_refls_written 20036
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           8.4   14.6   20.8   27.0   33.2   39.4   45.6   51.8   58.0
#----------------------------------------------------------------------------
<Resolution>    4.31   2.69   1.94   1.51   1.24   1.05   0.92   0.82   0.75
N(total)         172    790   1817   3078   4405   4618   4201   3558    842
<Redundancy>     2.1    3.1    3.5    3.7    3.6    2.8    2.2    1.7    1.1
Complet. [%%]    94.2   97.0   99.3   99.3   99.7  100.0   99.5   92.8   32.1
<I/sigma>      191.4  106.2   76.1   48.3   33.5   25.9   16.4   11.1    8.3
R(int)         0.032  0.017  0.015  0.015  0.018  0.020  0.027  0.041  0.049
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP189-5
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '5.0 s'
_STOE_measurement_min_exposure_per_frame '5.0 s'
_STOE_measurement_total_exposure_time '21 min'
_STOE_measurement_total_frame_number 250
_STOE_measurement_total_run_number 4
_STOE_measurement_tube_power     '49.8 W'
####################################################################### 
# 
# 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_fkp173
_database_code_depnum_ccdc_archive 'CCDC 2264856'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_fkp173              
;
PROBLEM: Check Calcd Positive Resid. Density on        Au       1.55 eA-3  
RESPONSE: Au Fourier Truncation Error
;
# end Validation Reply Form
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au Cu I N2 P2, C H2 Cl2'
_chemical_formula_sum            'C42 H37 Au Cl2 Cu I N2 P2'
_chemical_formula_weight         1089.98
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.5181(10)
_cell_length_b                   21.4134(13)
_cell_length_c                   15.9704(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.741(6)
_cell_angle_gamma                90
_cell_volume                     3842.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43915
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.73
_cell_measurement_theta_min      1.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.428
_exptl_absorpt_correction_T_max  0.6332
_exptl_absorpt_correction_T_min  0.2327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -1 -5 0.0755
19 30 30 0.0752
14 -15 -4 0.0640
23 -29 -30 0.0599
19 30 -27 0.0933
-5 27 30 0.0911
-1 -6 6 0.0808
-6 -10 -7 0.0835
-4 6 -3 0.0642
-23 30 7 0.0557
2 -30 -27 0.0801

_exptl_crystal_preparation       'support MITIGEn holder in mineral oil'
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 728 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                9025
_reflns_number_total             9930
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 
;
 Flack x determined using 3928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+102.4603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C6 \\sim C7-C8 \\sim C9-C10
 with sigma of 0.02
 C41-C40 \\sim C39-C38 \\sim C37-C36
 with sigma of 0.02
 C30-C35 \\sim C34-C33 \\sim C32-C31
 with sigma of 0.02
 C23-C18 \\sim C19-C20 \\sim C21-C22
 with sigma of 0.02
 C24-C29 \\sim C28-C27 \\sim C26-C25
 with sigma of 0.02
 C12-C17 \\sim C16-C15 \\sim C14-C13
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C16(H16), C15(H15),
 C14(H14), C13(H13), C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C29(H29),
  C28(H28), C27(H27), C26(H26), C25(H25), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C41(H41), C40(H40), C39(H39), C38(H38)
3.c Fitted hexagon refined as free rotating group:
 C11(C6,C7,C8,C9,C10), C12(C17,C16,C15,C14,C13), C18(C23,C22,C21,C20,C19),
 C29(C28,C27,C26,C25,C24), C36(C41,C40,C39,C38,C37)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au -0.36875(4) -0.43534(2) -0.16748(3) 0.02122(12) Uani 1 1 d . . . . .
I I -0.10119(8) -0.37700(4) -0.08175(6) 0.0252(2) Uani 1 1 d . . . . .
Cu Cu -0.26122(15) -0.40610(8) -0.00914(11) 0.0236(3) Uani 1 1 d . . . . .
P1 P -0.3137(3) -0.53832(16) -0.1516(2) 0.0167(6) Uani 1 1 d . . . . .
P2 P -0.4570(3) -0.33955(16) -0.1960(2) 0.0175(6) Uani 1 1 d . . . . .
N1 N -0.3335(10) -0.4832(5) 0.0196(7) 0.020(2) Uani 1 1 d . . . . .
N2 N -0.4000(11) -0.3527(5) -0.0077(8) 0.023(2) Uani 1 1 d . . . . .
C1 C -0.4936(14) -0.3727(6) 0.0198(9) 0.022(3) Uani 1 1 d . . . . .
C2 C -0.5104(14) -0.4337(6) 0.0439(10) 0.023(3) Uani 1 1 d . . . . .
H2 H -0.581345 -0.441277 0.063446 0.028 Uiso 1 1 calc R U . . .
C3 C -0.4354(14) -0.4864(7) 0.0433(9) 0.024(3) Uani 1 1 d . . . . .
C4 C -0.4809(14) -0.5477(7) 0.0700(9) 0.025(3) Uani 1 1 d . . . . .
H4A H -0.467766 -0.580707 0.030530 0.038 Uiso 1 1 calc R U . . .
H4B H -0.566200 -0.544172 0.068228 0.038 Uiso 1 1 calc R U . . .
H4C H -0.438203 -0.558053 0.128431 0.038 Uiso 1 1 calc R U . . .
C5 C -0.5906(15) -0.3269(7) 0.0278(10) 0.028(3) Uani 1 1 d . . . . .
H5A H -0.566110 -0.303205 0.081297 0.043 Uiso 1 1 calc R U . . .
H5B H -0.664153 -0.349703 0.028316 0.043 Uiso 1 1 calc R U . . .
H5C H -0.604248 -0.298061 -0.021071 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2363(8) -0.5646(4) -0.0456(4) 0.018(2) Uani 1 1 d DG . . . .
C6 C -0.2570(7) -0.5353(4) 0.0274(5) 0.019(2) Uani 1 1 d DG . . . .
C7 C -0.1982(8) -0.5556(4) 0.1083(4) 0.026(3) Uani 1 1 d DG . . . .
H7 H -0.212387 -0.535539 0.158173 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1187(8) -0.6052(5) 0.1163(4) 0.027(3) Uani 1 1 d DG . . . .
H8 H -0.078527 -0.619055 0.171624 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0980(8) -0.6345(4) 0.0433(6) 0.031(3) Uani 1 1 d DG . . . .
H9 H -0.043614 -0.668441 0.048801 0.037 Uiso 1 1 calc R U . . .
C10 C -0.1567(9) -0.6143(4) -0.0376(5) 0.026(3) Uani 1 1 d DG . . . .
H10 H -0.142563 -0.634310 -0.087474 0.031 Uiso 1 1 calc R U . . .
C12 C -0.4455(6) -0.5866(4) -0.1784(6) 0.021(3) Uani 1 1 d DG . . . .
C17 C -0.5396(8) -0.5671(4) -0.2435(6) 0.024(3) Uani 1 1 d DG . . . .
H17 H -0.535680 -0.527991 -0.270808 0.029 Uiso 1 1 calc R U . . .
C16 C -0.6395(7) -0.6048(5) -0.2686(6) 0.032(3) Uani 1 1 d DG . . . .
H16 H -0.703778 -0.591470 -0.313070 0.038 Uiso 1 1 calc R U . . .
C15 C -0.6452(8) -0.6620(5) -0.2286(6) 0.033(4) Uani 1 1 d DG . . . .
H15 H -0.713495 -0.687808 -0.245797 0.040 Uiso 1 1 calc R U . . .
C14 C -0.5512(9) -0.6816(4) -0.1636(6) 0.036(4) Uani 1 1 d DG . . . .
H14 H -0.555114 -0.720669 -0.136261 0.043 Uiso 1 1 calc R U . . .
C13 C -0.4513(7) -0.6439(4) -0.1385(5) 0.026(3) Uani 1 1 d DG . . . .
H13 H -0.387014 -0.657191 -0.093998 0.031 Uiso 1 1 calc R U . . .
C18 C -0.2165(7) -0.5646(4) -0.2187(5) 0.019(2) Uani 1 1 d DG . . . .
C23 C -0.1023(8) -0.5397(4) -0.2026(5) 0.023(3) Uani 1 1 d DG . . . .
H23 H -0.079306 -0.508956 -0.159237 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0216(6) -0.5598(5) -0.2500(6) 0.029(3) Uani 1 1 d DG . . . .
H22 H 0.056445 -0.542827 -0.239065 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0553(7) -0.6048(4) -0.3135(6) 0.024(3) Uani 1 1 d DG . . . .
H21 H -0.000142 -0.618549 -0.345921 0.029 Uiso 1 1 calc R U . . .
C20 C -0.1695(8) -0.6297(4) -0.3296(5) 0.023(3) Uani 1 1 d DG . . . .
H20 H -0.192481 -0.660400 -0.372949 0.028 Uiso 1 1 calc R U . . .
C19 C -0.2501(6) -0.6095(4) -0.2821(6) 0.023(3) Uani 1 1 d DG . . . .
H19 H -0.328235 -0.626529 -0.293121 0.027 Uiso 1 1 calc R U . . .
C29 C -0.3244(6) -0.2996(5) -0.3083(5) 0.022(3) Uani 1 1 d DG . . . .
H29 H -0.258241 -0.311301 -0.264170 0.027 Uiso 1 1 calc R U . . .
C28 C -0.3060(6) -0.2732(5) -0.3838(6) 0.031(3) Uani 1 1 d DG . . . .
H28 H -0.227303 -0.266881 -0.391337 0.037 Uiso 1 1 calc R U . . .
C27 C -0.4028(8) -0.2561(5) -0.4484(5) 0.027(3) Uani 1 1 d DG . . . .
H27 H -0.390206 -0.238081 -0.499983 0.033 Uiso 1 1 calc R U . . .
C26 C -0.5179(7) -0.2654(5) -0.4374(5) 0.028(3) Uani 1 1 d DG . . . .
H26 H -0.584047 -0.253700 -0.481462 0.034 Uiso 1 1 calc R U . . .
C25 C -0.5363(6) -0.2918(5) -0.3618(5) 0.025(3) Uani 1 1 d DG . . . .
H25 H -0.614988 -0.298120 -0.354296 0.030 Uiso 1 1 calc R U . . .
C24 C -0.4395(8) -0.3089(4) -0.2973(4) 0.022(3) Uani 1 1 d DG . . . .
C30 C -0.6147(12) -0.3367(6) -0.1983(8) 0.019(2) Uani 1 1 d D . . . .
C31 C -0.6770(14) -0.3895(8) -0.1890(10) 0.032(3) Uani 1 1 d D . . . .
H31 H -0.638906 -0.429105 -0.182966 0.038 Uiso 1 1 calc R U . . .
C32 C -0.7985(14) -0.3843(9) -0.1886(12) 0.040(4) Uani 1 1 d D . . . .
H32 H -0.842323 -0.420751 -0.181422 0.048 Uiso 1 1 calc R U . . .
C33 C -0.8547(14) -0.3277(9) -0.1983(12) 0.038(4) Uani 1 1 d D . . . .
H33 H -0.936912 -0.324850 -0.198074 0.045 Uiso 1 1 calc R U . . .
C34 C -0.7908(14) -0.2743(8) -0.2086(11) 0.036(4) Uani 1 1 d D . . . .
H34 H -0.829642 -0.234917 -0.216908 0.043 Uiso 1 1 calc R U . . .
C35 C -0.6727(13) -0.2785(7) -0.2067(10) 0.028(3) Uani 1 1 d D . . . .
H35 H -0.628635 -0.241645 -0.211164 0.033 Uiso 1 1 calc R U . . .
C36 C -0.4025(8) -0.2780(3) -0.1197(4) 0.018(2) Uani 1 1 d DG . . . .
C41 C -0.3827(9) -0.2180(4) -0.1468(4) 0.025(3) Uani 1 1 d DG . . . .
H41 H -0.394301 -0.209090 -0.206317 0.030 Uiso 1 1 calc R U . . .
C40 C -0.3459(10) -0.1711(3) -0.0867(6) 0.031(3) Uani 1 1 d DG . . . .
H40 H -0.332345 -0.130053 -0.105148 0.037 Uiso 1 1 calc R U . . .
C39 C -0.3289(9) -0.1841(4) 0.0004(5) 0.031(3) Uani 1 1 d DG . . . .
H39 H -0.303716 -0.152013 0.041517 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3487(9) -0.2441(4) 0.0275(4) 0.026(3) Uani 1 1 d DG . . . .
H38 H -0.337043 -0.253010 0.087015 0.031 Uiso 1 1 calc R U . . .
C37 C -0.3855(8) -0.2910(3) -0.0326(5) 0.018(3) Uani 1 1 d DG . . . .
Cl1 Cl 0.1873(5) -0.5021(3) -0.0394(4) 0.0561(13) Uani 1 1 d . . . . .
Cl2 Cl 0.1743(5) -0.5333(3) 0.1335(3) 0.0511(12) Uani 1 1 d . . . . .
C42 C 0.0936(18) -0.5070(12) 0.0348(16) 0.056(6) Uani 1 1 d . . . . .
H42A H 0.059662 -0.465316 0.041754 0.067 Uiso 1 1 calc R U . . .
H42B H 0.027062 -0.536018 0.012733 0.067 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 Cu 2.6342(18) . ?
Au P1 2.293(3) . ?
Au P2 2.290(3) . ?
I Cu 2.464(2) . ?
Cu N1 1.948(11) . ?
Cu N2 1.970(12) . ?
P1 C11 1.820(7) . ?
P1 C12 1.809(7) . ?
P1 C18 1.802(7) . ?
P2 C24 1.798(7) . ?
P2 C30 1.809(13) . ?
P2 C36 1.810(7) . ?
N1 C3 1.311(18) . ?
N1 C6 1.411(13) . ?
N2 C1 1.321(19) . ?
N2 C37 1.400(13) . ?
C1 C2 1.388(18) . ?
C1 C5 1.513(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.42(2) . ?
C3 C4 1.51(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C29 C24 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C30 C31 1.37(2) . ?
C30 C35 1.405(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C41 1.3900 . ?
C36 C37 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
Cl1 C42 1.77(2) . ?
Cl2 C42 1.74(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au Cu 93.57(9) . . ?
P2 Au Cu 94.13(9) . . ?
P2 Au P1 169.47(12) . . ?
I Cu Au 81.40(6) . . ?
N1 Cu Au 83.7(3) . . ?
N1 Cu I 136.7(3) . . ?
N1 Cu N2 95.6(5) . . ?
N2 Cu Au 86.5(4) . . ?
N2 Cu I 123.5(3) . . ?
C11 P1 Au 117.9(3) . . ?
C12 P1 Au 109.1(3) . . ?
C12 P1 C11 104.9(4) . . ?
C18 P1 Au 115.2(3) . . ?
C18 P1 C11 102.4(4) . . ?
C18 P1 C12 106.2(4) . . ?
C24 P2 Au 111.9(3) . . ?
C24 P2 C30 106.3(5) . . ?
C24 P2 C36 104.4(4) . . ?
C30 P2 Au 115.8(4) . . ?
C30 P2 C36 100.8(5) . . ?
C36 P2 Au 116.5(3) . . ?
C3 N1 Cu 124.6(10) . . ?
C3 N1 C6 120.9(11) . . ?
C6 N1 Cu 113.6(8) . . ?
C1 N2 Cu 122.7(9) . . ?
C1 N2 C37 123.9(11) . . ?
C37 N2 Cu 113.3(8) . . ?
N2 C1 C2 124.8(13) . . ?
N2 C1 C5 119.3(12) . . ?
C2 C1 C5 115.8(14) . . ?
C1 C2 H2 115.8 . . ?
C1 C2 C3 128.5(14) . . ?
C3 C2 H2 115.8 . . ?
N1 C3 C2 123.0(13) . . ?
N1 C3 C4 121.0(13) . . ?
C2 C3 C4 116.0(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C11 P1 120.0(5) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 P1 120.0(5) . . ?
C11 C6 N1 120.2(7) . . ?
C7 C6 N1 119.7(7) . . ?
C7 C6 C11 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C17 C12 P1 118.7(5) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 P1 121.2(5) . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C23 C18 P1 117.3(5) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 P1 122.7(5) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C24 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C29 C24 P2 117.7(5) . . ?
C25 C24 P2 122.2(5) . . ?
C25 C24 C29 120.0 . . ?
C31 C30 P2 121.2(10) . . ?
C31 C30 C35 119.6(13) . . ?
C35 C30 P2 119.1(10) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(16) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(16) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(14) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(15) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(14) . . ?
C34 C35 H35 119.5 . . ?
C41 C36 P2 121.4(5) . . ?
C41 C36 C37 120.0 . . ?
C37 C36 P2 118.6(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 N2 118.4(7) . . ?
C38 C37 N2 121.5(7) . . ?
C38 C37 C36 120.0 . . ?
Cl1 C42 H42A 109.7 . . ?
Cl1 C42 H42B 109.7 . . ?
Cl2 C42 Cl1 110.0(11) . . ?
Cl2 C42 H42A 109.7 . . ?
Cl2 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?

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
Au P1 C11 C6 29.0(7) . . . . ?
Au P1 C11 C10 -151.3(4) . . . . ?
Au P1 C12 C17 34.9(6) . . . . ?
Au P1 C12 C13 -148.5(5) . . . . ?
Au P1 C18 C23 66.9(5) . . . . ?
Au P1 C18 C19 -115.6(5) . . . . ?
Au P2 C24 C29 -59.7(6) . . . . ?
Au P2 C24 C25 123.5(5) . . . . ?
Au P2 C30 C31 -4.0(13) . . . . ?
Au P2 C30 C35 173.6(10) . . . . ?
Au P2 C36 C41 137.3(5) . . . . ?
Au P2 C36 C37 -45.6(6) . . . . ?
Cu N1 C3 C2 5(2) . . . . ?
Cu N1 C3 C4 -175.9(10) . . . . ?
Cu N1 C6 C11 -77.1(9) . . . . ?
Cu N1 C6 C7 100.1(8) . . . . ?
Cu N2 C1 C2 -5(2) . . . . ?
Cu N2 C1 C5 173.5(10) . . . . ?
Cu N2 C37 C36 79.5(9) . . . . ?
Cu N2 C37 C38 -97.1(8) . . . . ?
P1 C11 C6 N1 -3.1(10) . . . . ?
P1 C11 C6 C7 179.7(7) . . . . ?
P1 C11 C10 C9 -179.7(7) . . . . ?
P1 C12 C17 C16 176.6(7) . . . . ?
P1 C12 C13 C14 -176.6(8) . . . . ?
P1 C18 C23 C22 177.6(7) . . . . ?
P1 C18 C19 C20 -177.4(7) . . . . ?
P2 C30 C31 C32 178.0(12) . . . . ?
P2 C30 C35 C34 -179.9(13) . . . . ?
P2 C36 C41 C40 177.1(7) . . . . ?
P2 C36 C37 N2 6.2(9) . . . . ?
P2 C36 C37 C38 -177.2(7) . . . . ?
N1 C6 C7 C8 -177.2(9) . . . . ?
N2 C1 C2 C3 -1(3) . . . . ?
C1 N2 C37 C36 -104.9(13) . . . . ?
C1 N2 C37 C38 78.6(15) . . . . ?
C1 C2 C3 N1 1(3) . . . . ?
C1 C2 C3 C4 -177.5(15) . . . . ?
C3 N1 C6 C11 113.0(12) . . . . ?
C3 N1 C6 C7 -69.9(13) . . . . ?
C5 C1 C2 C3 179.9(15) . . . . ?
C11 P1 C12 C17 162.1(5) . . . . ?
C11 P1 C12 C13 -21.3(7) . . . . ?
C11 P1 C18 C23 -62.5(6) . . . . ?
C11 P1 C18 C19 115.1(6) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 N1 C3 C2 174.2(13) . . . . ?
C6 N1 C3 C4 -7.1(19) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 N1 177.2(10) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C12 P1 C11 C6 -92.6(6) . . . . ?
C12 P1 C11 C10 87.1(6) . . . . ?
C12 P1 C18 C23 -172.2(5) . . . . ?
C12 P1 C18 C19 5.3(7) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C18 P1 C11 C6 156.6(6) . . . . ?
C18 P1 C11 C10 -23.7(6) . . . . ?
C18 P1 C12 C17 -89.9(6) . . . . ?
C18 P1 C12 C13 86.7(6) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C29 C24 P2 -176.9(7) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 P2 176.8(7) . . . . ?
C26 C25 C24 C29 0.0 . . . . ?
C24 P2 C30 C31 120.8(12) . . . . ?
C24 P2 C30 C35 -61.5(12) . . . . ?
C24 P2 C36 C41 13.4(6) . . . . ?
C24 P2 C36 C37 -169.5(5) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C30 P2 C24 C29 173.1(6) . . . . ?
C30 P2 C24 C25 -3.8(8) . . . . ?
C30 P2 C36 C41 -96.7(6) . . . . ?
C30 P2 C36 C37 80.5(7) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C30 C35 C34 -2(2) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C30 3(3) . . . . ?
C35 C30 C31 C32 0(2) . . . . ?
C36 P2 C24 C29 67.1(6) . . . . ?
C36 P2 C24 C25 -109.8(6) . . . . ?
C36 P2 C30 C31 -130.6(12) . . . . ?
C36 P2 C30 C35 47.1(12) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C41 C36 C37 N2 -176.6(10) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 N2 176.5(10) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C37 N2 C1 C2 179.2(13) . . . . ?
C37 N2 C1 C5 -2(2) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 83.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 63.5
_STOE_evaluation_LANA_max_2theta_desired 63.5
_STOE_evaluation_LANA_mean_redundancy 2.5
_STOE_evaluation_LANA_number_refls_after_OR 27023
_STOE_evaluation_LANA_number_refls_outliers 8947
_STOE_evaluation_LANA_number_refls_total 35970
_STOE_evaluation_LANA_number_refls_unique 10864
_STOE_evaluation_LANA_number_refls_written 27023
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.5   13.3   20.1   26.9   33.7   40.5   47.3   54.1   60.9
#----------------------------------------------------------------------------
<Resolution>    5.25   3.01   1.99   1.53   1.22   1.02   0.88   0.78   0.72
N(total)         318   1181   2729   4363   5310   6748   7336   6627   1358
<Redundancy>     4.1    3.6    3.9    3.5    2.9    2.7    2.4    2.0    1.3
Complet. [%%]   100.0  100.0  100.0  100.0  100.0   99.9  100.0   93.7   34.6
<I/sigma>      137.9  105.4   66.6   45.9   31.8   21.3   12.3    7.5    3.2
R(int)         0.060  0.028  0.027  0.028  0.036  0.041  0.057  0.113  0.294
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP173
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '2.0 h'
_STOE_measurement_total_frame_number 728
_STOE_measurement_total_run_number 21
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_fkp188
_database_code_depnum_ccdc_archive 'CCDC 2264861'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_fkp188              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The innermost reflexes are effected by the beamstop settings
;
# end Validation Reply Form
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Ag Cd I2 N2 P2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C43 H39 Ag Cd I2 N2 O0.50 P2'
_chemical_formula_weight         1127.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2940(4)
_cell_length_b                   29.8817(15)
_cell_length_c                   12.1200(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.853(3)
_cell_angle_gamma                90
_cell_volume                     4089.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22008
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.4393
_exptl_absorpt_correction_T_min  0.2806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 5 1 0.0385
-1 -10 6 0.2198
-30 9 2 0.0380
1 -3 -10 0.1912

_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.314
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29523
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.414
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
 708 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7396
_reflns_number_total             10298
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10298
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C43 = O1-C42
 1.44 with sigma of 0.02
 C43-C44 = C45-C42
 1.53 with sigma of 0.02
 C44-C45
 1.54 with sigma of 0.02
 O1-C44 = O1-C45 = C43-C45 = C44-C42
 2.38 with sigma of 0.04
 C43-C44 \\sim C44-C45 \\sim C45-C42
 with sigma of 0.02
 O1-C43 \\sim O1-C42
 with sigma of 0.02
 O1-C44 \\sim O1-C45
 with sigma of 0.04
 C44-C42 \\sim C43-C45
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O1, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.56545(3) 0.57319(2) 0.55144(3) 0.02716(9) Uani 1 1 d . . . . .
I2 I 0.70685(3) 0.71999(2) 0.63467(3) 0.03018(9) Uani 1 1 d . . . . .
Cd Cd 0.52894(3) 0.66134(2) 0.60658(3) 0.02269(9) Uani 1 1 d . . . . .
Ag Ag 0.30729(3) 0.59520(2) 0.57524(3) 0.02499(9) Uani 1 1 d . . . . .
P1 P 0.26755(10) 0.57676(4) 0.76626(10) 0.0202(2) Uani 1 1 d . . . . .
P2 P 0.25337(10) 0.61560(4) 0.38728(9) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.4057(3) 0.65988(12) 0.7489(3) 0.0206(8) Uani 1 1 d . . . . .
N2 N 0.3720(3) 0.69018(12) 0.5152(3) 0.0209(8) Uani 1 1 d . . . . .
C1 C 0.3320(4) 0.69374(14) 0.7644(4) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.2853(4) 0.72029(15) 0.6789(4) 0.0212(9) Uani 1 1 d . . . . .
H2 H 0.235489 0.743887 0.702904 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2990(4) 0.71818(14) 0.5645(3) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.2208(4) 0.74874(15) 0.4967(4) 0.0252(10) Uani 1 1 d . . . . .
H4A H 0.266822 0.761931 0.437016 0.038 Uiso 1 1 calc R U . . .
H4B H 0.190012 0.772601 0.543750 0.038 Uiso 1 1 calc R U . . .
H4C H 0.154540 0.731555 0.465147 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2949(4) 0.70632(16) 0.8804(4) 0.0265(10) Uani 1 1 d . . . . .
H5A H 0.346721 0.730080 0.908857 0.040 Uiso 1 1 calc R U . . .
H5B H 0.301116 0.680042 0.928461 0.040 Uiso 1 1 calc R U . . .
H5C H 0.212773 0.716960 0.878506 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4462(4) 0.63275(14) 0.8380(4) 0.0195(9) Uani 1 1 d . . . . .
C7 C 0.5444(4) 0.64494(15) 0.9017(4) 0.0232(10) Uani 1 1 d . . . . .
H7 H 0.583125 0.672580 0.888099 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5859(4) 0.61715(16) 0.9843(4) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.653696 0.625739 1.026614 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5303(4) 0.57683(15) 1.0068(4) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.557656 0.558396 1.065739 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4344(4) 0.56390(15) 0.9420(4) 0.0220(9) Uani 1 1 d . . . . .
H10 H 0.397657 0.535825 0.954875 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3910(4) 0.59160(15) 0.8578(4) 0.0211(9) Uani 1 1 d . . . . .
C12 C 0.2417(4) 0.51714(15) 0.7919(4) 0.0221(9) Uani 1 1 d . . . . .
C13 C 0.1661(4) 0.50175(15) 0.8732(4) 0.0261(10) Uani 1 1 d . . . . .
H13 H 0.128095 0.522416 0.920628 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1463(4) 0.45602(15) 0.8851(4) 0.0276(10) Uani 1 1 d . . . . .
H14 H 0.096109 0.445524 0.941744 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1989(4) 0.42592(16) 0.8151(4) 0.0266(10) Uani 1 1 d . . . . .
H15 H 0.183359 0.394815 0.822180 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2736(4) 0.44087(17) 0.7354(4) 0.0304(11) Uani 1 1 d . . . . .
H16 H 0.311030 0.419923 0.688371 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2955(4) 0.48647(16) 0.7222(4) 0.0258(10) Uani 1 1 d . . . . .
H17 H 0.346869 0.496543 0.665972 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1437(4) 0.60568(15) 0.8291(4) 0.0236(10) Uani 1 1 d . . . . .
C19 C 0.1333(4) 0.60960(16) 0.9443(4) 0.0269(10) Uani 1 1 d . . . . .
H19 H 0.192689 0.597104 0.991255 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0385(5) 0.63122(17) 0.9897(5) 0.0376(13) Uani 1 1 d . . . . .
H20 H 0.032647 0.633672 1.067584 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0488(5) 0.64952(18) 0.9215(6) 0.0448(15) Uani 1 1 d . . . . .
H21 H -0.115186 0.663893 0.953205 0.054 Uiso 1 1 calc R U . . .
C22 C -0.0403(5) 0.64707(19) 0.8091(5) 0.0441(14) Uani 1 1 d . . . . .
H22 H -0.099412 0.660310 0.763030 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0562(5) 0.62489(17) 0.7624(5) 0.0341(12) Uani 1 1 d . . . . .
H23 H 0.061978 0.622969 0.684390 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3918(4) 0.69208(14) 0.3993(4) 0.0201(9) Uani 1 1 d . . . . .
C25 C 0.4609(4) 0.72679(15) 0.3566(4) 0.0243(10) Uani 1 1 d . . . . .
H25 H 0.490150 0.749796 0.403793 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4863(4) 0.72731(17) 0.2455(4) 0.0288(11) Uani 1 1 d . . . . .
H26 H 0.531096 0.751325 0.216253 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4472(4) 0.69323(17) 0.1758(4) 0.0284(11) Uani 1 1 d . . . . .
H27 H 0.466207 0.693740 0.099719 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3809(4) 0.65875(15) 0.2179(4) 0.0240(10) Uani 1 1 d . . . . .
H28 H 0.355961 0.635052 0.170815 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3497(4) 0.65814(15) 0.3295(4) 0.0218(9) Uani 1 1 d . . . . .
C30 C 0.2591(4) 0.56980(15) 0.2883(4) 0.0223(9) Uani 1 1 d . . . . .
C31 C 0.3631(4) 0.54570(16) 0.2800(4) 0.0250(10) Uani 1 1 d . . . . .
H31 H 0.431725 0.555291 0.319608 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1599(4) 0.55534(16) 0.2287(4) 0.0268(10) Uani 1 1 d . . . . .
H32 H 0.087787 0.571600 0.232752 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1660(4) 0.51724(17) 0.1635(4) 0.0302(11) Uani 1 1 d . . . . .
H33 H 0.097880 0.507627 0.123080 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2706(4) 0.49304(16) 0.1568(4) 0.0301(11) Uani 1 1 d . . . . .
H34 H 0.274617 0.466736 0.112930 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3685(5) 0.50801(17) 0.2150(4) 0.0303(11) Uani 1 1 d . . . . .
H35 H 0.441014 0.492047 0.210297 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0784(4) 0.67233(15) 0.2934(4) 0.0272(10) Uani 1 1 d . . . . .
H36 H 0.138280 0.683415 0.246387 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1060(4) 0.63912(15) 0.3703(4) 0.0236(10) Uani 1 1 d . . . . .
C38 C 0.0163(4) 0.62338(16) 0.4381(4) 0.0272(10) Uani 1 1 d . . . . .
H38 H 0.033249 0.600603 0.490690 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0966(4) 0.64063(17) 0.4293(4) 0.0320(11) Uani 1 1 d . . . . .
H39 H -0.157105 0.629612 0.475697 0.038 Uiso 1 1 calc R U . . .
C40 C -0.1223(4) 0.67387(16) 0.3533(5) 0.0338(12) Uani 1 1 d . . . . .
H40 H -0.199881 0.686042 0.348581 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0355(4) 0.68932(16) 0.2847(4) 0.0314(11) Uani 1 1 d . . . . .
H41 H -0.053647 0.711659 0.231250 0.038 Uiso 1 1 calc R U . . .
O1 O 0.1128(7) 0.5236(3) 0.5431(7) 0.051(2) Uani 0.5 1 d D U P A -1
C42 C 0.1108(13) 0.4900(6) 0.4591(12) 0.041(3) Uani 0.5 1 d D U P A -1
H42A H 0.132679 0.460519 0.490850 0.049 Uiso 0.5 1 calc R U P A -1
H42B H 0.167836 0.497462 0.400713 0.049 Uiso 0.5 1 calc R U P A -1
C43 C 0.0036(15) 0.5130(10) 0.5977(14) 0.058(6) Uani 0.5 1 d D U P A -1
H43A H -0.020679 0.538197 0.645288 0.070 Uiso 0.5 1 calc R U P A -1
H43B H 0.013902 0.486024 0.644409 0.070 Uiso 0.5 1 calc R U P A -1
C44 C -0.0898(13) 0.5045(7) 0.5080(12) 0.041(4) Uani 0.5 1 d D U P A -1
H44A H -0.133438 0.532272 0.489083 0.049 Uiso 0.5 1 calc R U P A -1
H44B H -0.146972 0.481295 0.530994 0.049 Uiso 0.5 1 calc R U P A -1
C45 C -0.0151(12) 0.4883(8) 0.4110(11) 0.036(4) Uani 0.5 1 d D U P A -1
H45A H -0.037226 0.457559 0.388603 0.044 Uiso 0.5 1 calc R U P A -1
H45B H -0.023869 0.508526 0.346581 0.044 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
I1 Cd 2.7502(5) . ?
I2 Cd 2.6841(5) . ?
Cd N1 2.233(4) . ?
Cd N2 2.248(4) . ?
Ag P1 2.4282(12) . ?
Ag P2 2.4271(12) . ?
P1 C11 1.824(4) . ?
P1 C12 1.833(5) . ?
P1 C18 1.821(5) . ?
P2 C29 1.820(5) . ?
P2 C30 1.822(5) . ?
P2 C37 1.815(5) . ?
N1 C1 1.325(5) . ?
N1 C6 1.421(5) . ?
N2 C3 1.324(5) . ?
N2 C24 1.426(5) . ?
C1 C2 1.402(6) . ?
C1 C5 1.520(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(6) . ?
C3 C4 1.506(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(6) . ?
C6 C11 1.401(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C12 C13 1.392(6) . ?
C12 C17 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(6) . ?
C18 C23 1.391(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(6) . ?
C24 C29 1.400(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(6) . ?
C30 C31 1.383(6) . ?
C30 C32 1.393(6) . ?
C31 H31 0.9500 . ?
C31 C35 1.376(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C36 C41 1.386(7) . ?
C37 C38 1.395(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(7) . ?
C41 H41 0.9500 . ?
O1 C42 1.429(12) . ?
O1 C43 1.444(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C45 1.529(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.536(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Cd I1 122.789(16) . . ?
N1 Cd I1 105.45(9) . . ?
N1 Cd I2 112.89(9) . . ?
N1 Cd N2 83.82(13) . . ?
N2 Cd I1 111.55(9) . . ?
N2 Cd I2 113.30(9) . . ?
P2 Ag P1 154.76(4) . . ?
C11 P1 Ag 111.99(15) . . ?
C11 P1 C12 104.8(2) . . ?
C12 P1 Ag 114.47(15) . . ?
C18 P1 Ag 116.45(16) . . ?
C18 P1 C11 102.4(2) . . ?
C18 P1 C12 105.4(2) . . ?
C29 P2 Ag 113.17(15) . . ?
C29 P2 C30 104.1(2) . . ?
C30 P2 Ag 114.74(15) . . ?
C37 P2 Ag 114.86(15) . . ?
C37 P2 C29 103.8(2) . . ?
C37 P2 C30 104.9(2) . . ?
C1 N1 Cd 119.6(3) . . ?
C1 N1 C6 121.6(4) . . ?
C6 N1 Cd 113.7(3) . . ?
C3 N2 Cd 120.8(3) . . ?
C3 N2 C24 121.8(4) . . ?
C24 N2 Cd 111.5(3) . . ?
N1 C1 C2 123.9(4) . . ?
N1 C1 C5 120.2(4) . . ?
C2 C1 C5 115.9(4) . . ?
C1 C2 H2 114.3 . . ?
C3 C2 C1 131.4(4) . . ?
C3 C2 H2 114.3 . . ?
N2 C3 C2 123.7(4) . . ?
N2 C3 C4 120.0(4) . . ?
C2 C3 C4 116.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.2(4) . . ?
C7 C6 C11 119.2(4) . . ?
C11 C6 N1 119.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 P1 116.6(3) . . ?
C10 C11 P1 123.9(3) . . ?
C10 C11 C6 119.5(4) . . ?
C13 C12 P1 122.8(4) . . ?
C13 C12 C17 119.4(4) . . ?
C17 C12 P1 117.7(3) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 119.6(4) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 P1 122.0(4) . . ?
C23 C18 P1 119.7(4) . . ?
C23 C18 C19 118.2(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.6(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 N2 119.3(4) . . ?
C29 C24 N2 120.6(4) . . ?
C29 C24 C25 119.9(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 P2 118.2(3) . . ?
C24 C29 C28 119.0(4) . . ?
C28 C29 P2 122.7(3) . . ?
C31 C30 P2 118.5(4) . . ?
C31 C30 C32 118.6(4) . . ?
C32 C30 P2 122.6(4) . . ?
C30 C31 H31 119.6 . . ?
C35 C31 C30 120.9(5) . . ?
C35 C31 H31 119.6 . . ?
C30 C32 H32 119.9 . . ?
C33 C32 C30 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(5) . . ?
C35 C34 H34 120.7 . . ?
C31 C35 C34 121.1(5) . . ?
C31 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 H36 119.7 . . ?
C41 C36 H36 119.7 . . ?
C41 C36 C37 120.7(5) . . ?
C36 C37 P2 123.2(4) . . ?
C36 C37 C38 118.5(4) . . ?
C38 C37 P2 118.4(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 O1 C43 99.7(13) . . ?
O1 C42 H42A 110.2 . . ?
O1 C42 H42B 110.2 . . ?
O1 C42 C45 107.4(12) . . ?
H42A C42 H42B 108.5 . . ?
C45 C42 H42A 110.2 . . ?
C45 C42 H42B 110.2 . . ?
O1 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
O1 C43 C44 107.2(11) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C43 C44 C45 102.5(8) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C42 C45 C44 102.5(9) . . ?
C42 C45 H45A 111.3 . . ?
C42 C45 H45B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?

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
Cd N1 C1 C2 29.9(6) . . . . ?
Cd N1 C1 C5 -149.1(3) . . . . ?
Cd N1 C6 C7 68.6(4) . . . . ?
Cd N1 C6 C11 -107.2(4) . . . . ?
Cd N2 C3 C2 -23.1(6) . . . . ?
Cd N2 C3 C4 159.6(3) . . . . ?
Cd N2 C24 C25 -79.1(4) . . . . ?
Cd N2 C24 C29 96.6(4) . . . . ?
Ag P1 C11 C6 41.8(4) . . . . ?
Ag P1 C11 C10 -136.0(3) . . . . ?
Ag P1 C12 C13 -148.2(3) . . . . ?
Ag P1 C12 C17 28.2(4) . . . . ?
Ag P1 C18 C19 -159.3(3) . . . . ?
Ag P1 C18 C23 20.3(4) . . . . ?
Ag P2 C29 C24 -36.6(4) . . . . ?
Ag P2 C29 C28 144.8(3) . . . . ?
Ag P2 C30 C31 -54.5(4) . . . . ?
Ag P2 C30 C32 119.1(4) . . . . ?
Ag P2 C37 C36 145.7(4) . . . . ?
Ag P2 C37 C38 -33.9(4) . . . . ?
P1 C12 C13 C14 177.1(4) . . . . ?
P1 C12 C17 C16 -176.9(4) . . . . ?
P1 C18 C19 C20 -179.4(4) . . . . ?
P1 C18 C23 C22 179.6(4) . . . . ?
P2 C30 C31 C35 173.3(4) . . . . ?
P2 C30 C32 C33 -172.9(4) . . . . ?
P2 C37 C38 C39 179.1(4) . . . . ?
N1 C1 C2 C3 1.8(8) . . . . ?
N1 C6 C7 C8 -176.8(4) . . . . ?
N1 C6 C11 P1 -1.0(5) . . . . ?
N1 C6 C11 C10 176.9(4) . . . . ?
N2 C24 C25 C26 176.2(4) . . . . ?
N2 C24 C29 P2 7.7(6) . . . . ?
N2 C24 C29 C28 -173.7(4) . . . . ?
C1 N1 C6 C7 -85.9(5) . . . . ?
C1 N1 C6 C11 98.3(5) . . . . ?
C1 C2 C3 N2 -5.7(8) . . . . ?
C1 C2 C3 C4 171.7(4) . . . . ?
C3 N2 C24 C25 73.9(6) . . . . ?
C3 N2 C24 C29 -110.3(5) . . . . ?
C5 C1 C2 C3 -179.2(4) . . . . ?
C6 N1 C1 C2 -177.1(4) . . . . ?
C6 N1 C1 C5 3.9(6) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C7 C6 C11 P1 -176.9(3) . . . . ?
C7 C6 C11 C10 1.0(6) . . . . ?
C7 C8 C9 C10 2.4(7) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C9 C10 C11 P1 178.5(3) . . . . ?
C9 C10 C11 C6 0.7(7) . . . . ?
C11 P1 C12 C13 88.7(4) . . . . ?
C11 P1 C12 C17 -94.9(4) . . . . ?
C11 P1 C18 C19 -36.7(4) . . . . ?
C11 P1 C18 C23 142.9(4) . . . . ?
C11 C6 C7 C8 -1.0(7) . . . . ?
C12 P1 C11 C6 166.4(3) . . . . ?
C12 P1 C11 C10 -11.4(4) . . . . ?
C12 P1 C18 C19 72.7(4) . . . . ?
C12 P1 C18 C23 -107.7(4) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C12 C17 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 1.8(7) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C12 0.7(7) . . . . ?
C17 C12 C13 C14 0.8(7) . . . . ?
C18 P1 C11 C6 -83.8(4) . . . . ?
C18 P1 C11 C10 98.4(4) . . . . ?
C18 P1 C12 C13 -18.9(4) . . . . ?
C18 P1 C12 C17 157.4(3) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C19 C18 C23 C22 -0.8(7) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C21 C22 C23 1.6(9) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
C23 C18 C19 C20 1.0(7) . . . . ?
C24 N2 C3 C2 -173.8(4) . . . . ?
C24 N2 C3 C4 8.9(6) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C25 C24 C29 P2 -176.5(3) . . . . ?
C25 C24 C29 C28 2.1(6) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 P2 175.4(4) . . . . ?
C27 C28 C29 C24 -3.1(7) . . . . ?
C29 P2 C30 C31 69.8(4) . . . . ?
C29 P2 C30 C32 -116.7(4) . . . . ?
C29 P2 C37 C36 21.6(5) . . . . ?
C29 P2 C37 C38 -157.9(4) . . . . ?
C29 C24 C25 C26 0.4(6) . . . . ?
C30 P2 C29 C24 -161.9(3) . . . . ?
C30 P2 C29 C28 19.6(4) . . . . ?
C30 P2 C37 C36 -87.4(4) . . . . ?
C30 P2 C37 C38 93.0(4) . . . . ?
C30 C31 C35 C34 -0.3(8) . . . . ?
C30 C32 C33 C34 0.1(8) . . . . ?
C31 C30 C32 C33 0.6(7) . . . . ?
C32 C30 C31 C35 -0.5(7) . . . . ?
C32 C33 C34 C35 -0.8(8) . . . . ?
C33 C34 C35 C31 0.9(8) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C37 P2 C29 C24 88.5(4) . . . . ?
C37 P2 C29 C28 -90.0(4) . . . . ?
C37 P2 C30 C31 178.5(4) . . . . ?
C37 P2 C30 C32 -7.9(4) . . . . ?
C37 C36 C41 C40 0.9(7) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C36 -1.5(8) . . . . ?
C41 C36 C37 P2 -179.4(4) . . . . ?
C41 C36 C37 C38 0.1(7) . . . . ?
O1 C42 C45 C44 -27(2) . . . . ?
O1 C43 C44 C45 27(3) . . . . ?
C42 O1 C43 C44 -44(2) . . . . ?
C43 O1 C42 C45 43.9(14) . . . . ?
C43 C44 C45 C42 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 90.8
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.9
_STOE_evaluation_LANA_max_2theta_desired 58.9
_STOE_evaluation_LANA_mean_redundancy 2.9
_STOE_evaluation_LANA_number_refls_after_OR 29528
_STOE_evaluation_LANA_number_refls_outliers 5237
_STOE_evaluation_LANA_number_refls_total 34765
_STOE_evaluation_LANA_number_refls_unique 10299
_STOE_evaluation_LANA_number_refls_written 29528
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           8.2   14.2   20.2   26.2   32.2   38.2   44.2   50.2   56.2
#----------------------------------------------------------------------------
<Resolution>    4.20   2.78   1.99   1.56   1.29   1.08   0.94   0.84   0.77
N(total)         139   1049   2466   3864   3966   5314   7119   7252   3596
<Redundancy>     1.9    3.4    3.9    4.0    3.0    3.0    3.1    2.7    1.9
Complet. [%%]    76.9  100.0  100.0  100.0   96.9   99.9  100.0   99.8   64.7
<I/sigma>       59.9   41.6   29.2   18.1   13.8    7.8    5.2    3.3    2.4
R(int)         0.020  0.022  0.026  0.028  0.035  0.044  0.067  0.092  0.127
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP188
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '2.0 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '24 min'
_STOE_measurement_total_frame_number 708
_STOE_measurement_total_run_number 7
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_fkpcz03
_database_code_depnum_ccdc_archive 'CCDC 2264857'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au Cl2 N2 P2 Zn, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H37 Au Cl4 N2 P2 Zn'
_chemical_formula_weight         1035.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.1617(3)
_cell_length_b                   22.4791(6)
_cell_length_c                   31.9607(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8737.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    68920
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.0883
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 1 -15 0.2338
-30 -2 13 0.2027
1 0 30 0.1627
-8 5 -30 0.6438
9 -7 30 0.7632
15 4 12 0.3819
-1 0 -10 0.1498
12 -5 -30 0.5248
-6 -5 -15 1.1313
-5 0 4 0.2284

_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.636
_exptl_crystal_size_min          0.563
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46400
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.199
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 222 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8671
_reflns_number_total             9653
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.25.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9653
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+56.9739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl8-C45
 1.77 with sigma of 0.02
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl6-C44
 1.77 with sigma of 0.02
 Cl5-C44
 1.78 with sigma of 0.02
 Cl5-C44 = Cl6-C44
 1.771 with sigma of 0.01
 Cl10-C42
 1.78 with sigma of 0.02
 Cl7-C45
 1.78 with sigma of 0.02
 Cl9-C43
 1.78 with sigma of 0.02
 Cl4-C43
 1.77 with sigma of 0.02
 Cl3-C42
 1.77 with sigma of 0.02
 Cl10-C42 = Cl3-C42
 1.771 with sigma of 0.01
 Cl7-C45 = Cl8-C45
 1.771 with sigma of 0.01
 Cl10-Cl3
 2.916 with sigma of 0.03
 Cl9-C43 = Cl4-C43
 1.771 with sigma of 0.01
 Cl7-Cl8
 2.916 with sigma of 0.03
 Cl9-Cl4
 2.916 with sigma of 0.03
 Cl5-Cl6
 2.92 with sigma of 0.04
 Cl10-Cl3
 2.92 with sigma of 0.04
 Cl9-Cl4
 2.92 with sigma of 0.04
 Cl7-Cl8
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C44: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Cl4 \\sim Cl9 \\sim C43: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Cl7 \\sim Cl8 \\sim C45: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Cl3 \\sim Cl10 \\sim C42: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
4. Rigid body (RIGU) restrains
 Cl5, Cl6, C44
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl7, Cl8, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl10, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, Cl9, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl5)+Sof(Cl6)+Sof(C44)+Sof(H44A)+Sof(H44B)]+1*[Sof(Cl7)+Sof(Cl8)+
 Sof(C45)+Sof(H45A)+Sof(H45B)]+1*[Sof(Cl4)+Sof(Cl9)+Sof(C43)+Sof(H43A)+
 Sof(H43B)]+1*[Sof(Cl3)+Sof(Cl10)+Sof(C42)+Sof(H42A)+Sof(H42B)]=1 with esd of 0
 Sof(Cl5)=Sof(Cl6)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(2)
 Sof(Cl4)=Sof(Cl9)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(3)
 Sof(Cl3)=Sof(Cl10)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.70133(2) 0.64265(2) 0.41127(2) 0.01892(6) Uani 1 1 d . . . . .
Zn Zn 0.88327(4) 0.55146(2) 0.37701(2) 0.01788(11) Uani 1 1 d . . . . .
Cl1 Cl 0.73523(9) 0.50451(5) 0.40448(4) 0.0251(2) Uani 1 1 d . . . . .
Cl2 Cl 1.00883(11) 0.48535(5) 0.35406(4) 0.0292(3) Uani 1 1 d . . . . .
P1 P 0.77930(9) 0.64963(5) 0.47672(4) 0.0182(2) Uani 1 1 d . . . . .
P2 P 0.60384(10) 0.65114(5) 0.34987(4) 0.0195(2) Uani 1 1 d . . . . .
N1 N 0.9548(3) 0.61329(17) 0.41292(11) 0.0170(7) Uani 1 1 d . . . . .
N2 N 0.8412(3) 0.61009(17) 0.33260(12) 0.0195(7) Uani 1 1 d . . . . .
C1 C 0.9965(4) 0.6626(2) 0.39654(15) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.9727(4) 0.6827(2) 0.35595(14) 0.0213(9) Uani 1 1 d . . . . .
H2 H 1.012869 0.716732 0.347067 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8977(4) 0.6596(2) 0.32652(14) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.8805(4) 0.6960(2) 0.28758(15) 0.0280(10) Uani 1 1 d . . . . .
H4A H 0.804547 0.710613 0.286857 0.042 Uiso 1 1 calc R U . . .
H4B H 0.894332 0.671265 0.262898 0.042 Uiso 1 1 calc R U . . .
H4C H 0.931212 0.729873 0.287617 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7624(4) 0.5909(2) 0.30255(14) 0.0197(9) Uani 1 1 d . . . . .
C6 C 1.0710(4) 0.7018(2) 0.42231(16) 0.0298(11) Uani 1 1 d . . . . .
H6A H 1.030993 0.716172 0.446935 0.045 Uiso 1 1 calc R U . . .
H6B H 1.095061 0.735746 0.405423 0.045 Uiso 1 1 calc R U . . .
H6C H 1.135275 0.678846 0.431335 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7958(4) 0.5536(2) 0.27008(15) 0.0254(10) Uani 1 1 d . . . . .
H7 H 0.870504 0.541445 0.268251 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7210(4) 0.5341(3) 0.24054(16) 0.0320(11) Uani 1 1 d . . . . .
H8 H 0.744987 0.509345 0.218239 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6119(4) 0.5503(3) 0.24316(16) 0.0326(11) Uani 1 1 d . . . . .
H9 H 0.561077 0.537623 0.222396 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5768(4) 0.5852(2) 0.27644(15) 0.0287(11) Uani 1 1 d . . . . .
H10 H 0.501136 0.595156 0.278817 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6509(4) 0.6061(2) 0.30649(14) 0.0208(9) Uani 1 1 d . . . . .
C12 C 0.4604(4) 0.6299(2) 0.35550(14) 0.0229(9) Uani 1 1 d . . . . .
C13 C 0.3749(4) 0.6634(3) 0.33858(17) 0.0314(11) Uani 1 1 d . . . . .
H13 H 0.390492 0.699827 0.324782 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2664(5) 0.6435(3) 0.34177(19) 0.0392(13) Uani 1 1 d . . . . .
H14 H 0.208241 0.666664 0.330411 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2440(4) 0.5906(3) 0.36134(18) 0.0388(13) Uani 1 1 d . . . . .
H15 H 0.170347 0.576817 0.363182 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3279(5) 0.5575(3) 0.37830(18) 0.0369(12) Uani 1 1 d . . . . .
H16 H 0.311476 0.521177 0.392108 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4359(4) 0.5764(2) 0.37556(17) 0.0299(11) Uani 1 1 d . . . . .
H17 H 0.493208 0.553046 0.387300 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5997(4) 0.7271(2) 0.33171(16) 0.0262(10) Uani 1 1 d . . . . .
C19 C 0.5949(4) 0.7421(2) 0.28973(17) 0.0312(11) Uani 1 1 d . . . . .
H19 H 0.598939 0.711711 0.269139 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5841(6) 0.8014(3) 0.2773(2) 0.0452(15) Uani 1 1 d . . . . .
H20 H 0.580749 0.811351 0.248420 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5785(7) 0.8452(3) 0.3071(3) 0.058(2) Uani 1 1 d . . . . .
H21 H 0.572783 0.885638 0.298791 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5812(8) 0.8310(3) 0.3492(3) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.576278 0.861557 0.369625 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5909(6) 0.7723(3) 0.36138(19) 0.0447(15) Uani 1 1 d . . . . .
H23 H 0.591694 0.762581 0.390310 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8123(4) 0.7262(2) 0.49057(14) 0.0214(9) Uani 1 1 d . . . . .
C25 C 0.7775(5) 0.7720(3) 0.4648(2) 0.0414(14) Uani 1 1 d . . . . .
H25 H 0.736743 0.763223 0.440171 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8020(6) 0.8310(3) 0.4746(3) 0.0537(19) Uani 1 1 d . . . . .
H26 H 0.777176 0.862210 0.456915 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8615(6) 0.8440(3) 0.5097(2) 0.0434(14) Uani 1 1 d . . . . .
H27 H 0.877167 0.884262 0.516575 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8985(6) 0.7994(3) 0.5348(2) 0.0503(17) Uani 1 1 d . . . . .
H28 H 0.940827 0.808631 0.558907 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8749(5) 0.7404(3) 0.52550(19) 0.0409(14) Uani 1 1 d . . . . .
H29 H 0.901702 0.709622 0.543127 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9052(4) 0.6088(2) 0.48708(14) 0.0200(9) Uani 1 1 d . . . . .
C31 C 0.9808(4) 0.59853(19) 0.45502(14) 0.0184(8) Uani 1 1 d . . . . .
C32 C 1.0803(4) 0.5700(2) 0.46424(16) 0.0245(10) Uani 1 1 d . . . . .
H32 H 1.130599 0.560958 0.442402 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1055(4) 0.5550(2) 0.50510(16) 0.0273(10) Uani 1 1 d . . . . .
H33 H 1.174289 0.537040 0.511255 0.033 Uiso 1 1 calc R U . . .
C34 C 1.0323(4) 0.5659(2) 0.53683(15) 0.0265(10) Uani 1 1 d . . . . .
H34 H 1.050717 0.555779 0.564833 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9315(4) 0.5916(2) 0.52794(15) 0.0250(10) Uani 1 1 d . . . . .
H35 H 0.879656 0.597630 0.549779 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6827(4) 0.6221(2) 0.51550(14) 0.0209(9) Uani 1 1 d . . . . .
C37 C 0.6420(5) 0.5646(2) 0.51055(16) 0.0309(11) Uani 1 1 d . . . . .
H37 H 0.665341 0.540854 0.487623 0.037 Uiso 1 1 calc R U . . .
C38 C 0.5670(5) 0.5422(3) 0.53933(17) 0.0344(12) Uani 1 1 d . . . . .
H38 H 0.541162 0.502540 0.536550 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5298(5) 0.5770(3) 0.57185(18) 0.0360(12) Uani 1 1 d . . . . .
H39 H 0.476845 0.561835 0.590904 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5697(6) 0.6336(3) 0.5766(2) 0.0465(16) Uani 1 1 d . . . . .
H40 H 0.544788 0.657495 0.599210 0.056 Uiso 1 1 calc R U . . .
C41 C 0.6459(5) 0.6563(3) 0.54866(19) 0.0372(13) Uani 1 1 d . . . . .
H41 H 0.673094 0.695554 0.552271 0.045 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2974(7) 0.8714(5) 0.2849(3) 0.097(2) Uani 0.347(3) 1 d D U P A -1
Cl4 Cl -0.1164(8) 0.8526(6) 0.3300(3) 0.060(3) Uani 0.197(3) 1 d D U P B -2
Cl5 Cl 0.2154(11) 0.8727(7) 0.3238(5) 0.110(4) Uani 0.218(3) 1 d D U P A 1
Cl6 Cl 0.0257(7) 0.9348(4) 0.3034(2) 0.0511(19) Uani 0.218(3) 1 d D U P A 1
Cl7 Cl -0.1447(9) 0.8836(5) 0.2694(3) 0.078(2) Uani 0.237(3) 1 d D U P B 2
Cl8 Cl -0.1490(7) 0.8408(4) 0.3502(3) 0.060(2) Uani 0.237(3) 1 d D U P B 2
Cl9 Cl 0.1291(9) 0.9096(5) 0.3149(3) 0.066(3) Uani 0.197(3) 1 d D U P B -2
Cl10 Cl 0.2757(6) 0.8040(3) 0.3554(3) 0.090(2) Uani 0.347(3) 1 d D U P A -1
C42 C 0.295(3) 0.8783(5) 0.3400(4) 0.088(4) Uani 0.347(3) 1 d D U P A -1
H42A H 0.365386 0.894423 0.350818 0.105 Uiso 0.347(3) 1 calc R U P A -1
H42B H 0.233800 0.903937 0.349452 0.105 Uiso 0.347(3) 1 calc R U P A -1
C43 C -0.0169(11) 0.9054(11) 0.3116(9) 0.055(5) Uani 0.197(3) 1 d D U P B -2
H43A H -0.032022 0.908366 0.281248 0.065 Uiso 0.197(3) 1 calc R U P B -2
H43B H -0.041990 0.943684 0.323642 0.065 Uiso 0.197(3) 1 calc R U P B -2
C44 C 0.0723(13) 0.8628(6) 0.3178(8) 0.042(4) Uani 0.218(3) 1 d D U P A 1
H44A H 0.037974 0.849553 0.344277 0.051 Uiso 0.218(3) 1 calc R U P A 1
H44B H 0.055933 0.833341 0.295599 0.051 Uiso 0.218(3) 1 calc R U P A 1
C45 C -0.127(3) 0.9072(7) 0.3210(4) 0.058(4) Uani 0.237(3) 1 d D U P B 2
H45A H -0.181769 0.938129 0.328465 0.070 Uiso 0.237(3) 1 calc R U P B 2
H45B H -0.052297 0.923097 0.325542 0.070 Uiso 0.237(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P1 2.3019(11) . ?
Au P2 2.3009(12) . ?
Zn Cl1 2.2641(12) . ?
Zn Cl2 2.2536(13) . ?
Zn N1 2.001(4) . ?
Zn N2 2.003(4) . ?
P1 C24 1.822(5) . ?
P1 C30 1.816(5) . ?
P1 C36 1.817(5) . ?
P2 C11 1.810(5) . ?
P2 C12 1.818(5) . ?
P2 C18 1.804(5) . ?
N1 C1 1.328(6) . ?
N1 C31 1.421(5) . ?
N2 C3 1.323(6) . ?
N2 C5 1.423(6) . ?
C1 C2 1.404(6) . ?
C1 C6 1.507(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(6) . ?
C3 C4 1.504(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.395(7) . ?
C5 C11 1.404(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(6) . ?
C12 C13 1.392(7) . ?
C12 C17 1.395(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 C23 1.393(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(8) . ?
C24 C29 1.388(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(6) . ?
C30 C35 1.399(6) . ?
C31 C32 1.401(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(7) . ?
C36 C41 1.384(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(8) . ?
C41 H41 0.9500 . ?
Cl3 Cl5 1.594(17) . ?
Cl3 C42 1.768(9) . ?
Cl4 Cl7 2.086(14) . ?
Cl4 Cl8 0.804(11) . ?
Cl4 C43 1.795(9) . ?
Cl4 C45 1.268(19) . ?
Cl5 Cl10 1.986(17) . ?
Cl5 C42 1.11(3) . ?
Cl5 C44 1.765(9) . ?
Cl6 C44 1.775(9) . ?
Cl7 C43 2.12(2) . ?
Cl7 C45 1.744(9) . ?
Cl8 C45 1.781(9) . ?
Cl9 C43 1.780(9) . ?
Cl10 C42 1.757(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.38(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au P1 169.01(4) . . ?
Cl2 Zn Cl1 110.96(5) . . ?
N1 Zn Cl1 116.55(11) . . ?
N1 Zn Cl2 110.50(11) . . ?
N1 Zn N2 93.46(15) . . ?
N2 Zn Cl1 112.22(11) . . ?
N2 Zn Cl2 112.11(12) . . ?
C24 P1 Au 112.09(16) . . ?
C30 P1 Au 118.60(15) . . ?
C30 P1 C24 104.3(2) . . ?
C30 P1 C36 104.4(2) . . ?
C36 P1 Au 109.29(15) . . ?
C36 P1 C24 107.4(2) . . ?
C11 P2 Au 116.34(16) . . ?
C11 P2 C12 103.5(2) . . ?
C12 P2 Au 112.85(16) . . ?
C18 P2 Au 111.56(17) . . ?
C18 P2 C11 107.0(2) . . ?
C18 P2 C12 104.7(2) . . ?
C1 N1 Zn 121.4(3) . . ?
C1 N1 C31 118.9(4) . . ?
C31 N1 Zn 118.5(3) . . ?
C3 N2 Zn 121.7(3) . . ?
C3 N2 C5 120.4(4) . . ?
C5 N2 Zn 116.8(3) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 C6 120.1(4) . . ?
C2 C1 C6 116.2(4) . . ?
C1 C2 H2 115.4 . . ?
C1 C2 C3 129.1(4) . . ?
C3 C2 H2 115.4 . . ?
N2 C3 C2 123.3(4) . . ?
N2 C3 C4 120.4(4) . . ?
C2 C3 C4 116.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 N2 119.3(4) . . ?
C7 C5 C11 119.6(4) . . ?
C11 C5 N2 121.0(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.8 . . ?
C8 C7 C5 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C5 C11 P2 120.7(3) . . ?
C10 C11 P2 120.6(4) . . ?
C10 C11 C5 118.7(4) . . ?
C13 C12 P2 122.4(4) . . ?
C13 C12 C17 119.0(5) . . ?
C17 C12 P2 118.5(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 P2 122.9(4) . . ?
C19 C18 C23 118.6(5) . . ?
C23 C18 P2 118.2(4) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.7(6) . . ?
C22 C23 H23 119.6 . . ?
C25 C24 P1 119.4(4) . . ?
C25 C24 C29 118.3(5) . . ?
C29 C24 P1 122.3(4) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(6) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 120.3(3) . . ?
C31 C30 C35 119.3(4) . . ?
C35 C30 P1 120.1(4) . . ?
C30 C31 N1 120.6(4) . . ?
C30 C31 C32 119.4(4) . . ?
C32 C31 N1 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C37 C36 P1 118.0(4) . . ?
C41 C36 P1 122.8(4) . . ?
C41 C36 C37 119.2(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.4(5) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
Cl5 Cl3 C42 38.0(10) . . ?
Cl8 Cl4 Cl7 140.8(12) . . ?
Cl8 Cl4 C43 144.6(16) . . ?
Cl8 Cl4 C45 116.8(18) . . ?
C43 Cl4 Cl7 65.6(9) . . ?
C45 Cl4 Cl7 56.5(6) . . ?
C45 Cl4 C43 49.8(15) . . ?
Cl3 Cl5 Cl10 98.7(8) . . ?
Cl3 Cl5 C44 122.0(14) . . ?
C42 Cl5 Cl3 79.5(11) . . ?
C42 Cl5 Cl10 61.7(9) . . ?
C42 Cl5 C44 158.3(19) . . ?
C44 Cl5 Cl10 108.8(9) . . ?
Cl4 Cl7 C43 50.6(5) . . ?
C45 Cl7 Cl4 37.3(6) . . ?
C45 Cl7 C43 40.3(12) . . ?
Cl4 Cl8 C45 39.5(13) . . ?
C42 Cl10 Cl5 33.7(10) . . ?
Cl3 C42 H42A 111.5 . . ?
Cl3 C42 H42B 111.5 . . ?
Cl5 C42 Cl3 62.4(11) . . ?
Cl5 C42 Cl10 84.6(13) . . ?
Cl5 C42 H42A 163.9 . . ?
Cl5 C42 H42B 63.1 . . ?
Cl10 C42 Cl3 101.4(7) . . ?
Cl10 C42 H42A 111.5 . . ?
Cl10 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
Cl4 C43 Cl7 63.9(7) . . ?
Cl4 C43 H43A 103.9 . . ?
Cl4 C43 H43B 103.9 . . ?
Cl7 C43 H43A 41.8 . . ?
Cl7 C43 H43B 102.9 . . ?
Cl9 C43 Cl4 133.4(13) . . ?
Cl9 C43 Cl7 141.4(17) . . ?
Cl9 C43 H43A 103.9 . . ?
Cl9 C43 H43B 103.9 . . ?
H43A C43 H43B 105.4 . . ?
C45 C43 Cl4 44.8(8) . . ?
C45 C43 Cl7 55.1(8) . . ?
C45 C43 Cl9 163(2) . . ?
C45 C43 H43A 91.7 . . ?
C45 C43 H43B 65.8 . . ?
Cl5 C44 Cl6 103.2(9) . . ?
Cl5 C44 H44A 111.1 . . ?
Cl5 C44 H44B 111.1 . . ?
Cl6 C44 H44A 111.1 . . ?
Cl6 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
Cl4 C45 Cl7 86.1(10) . . ?
Cl4 C45 Cl8 23.8(6) . . ?
Cl4 C45 C43 85.4(19) . . ?
Cl4 C45 H45A 134.0 . . ?
Cl4 C45 H45B 102.7 . . ?
Cl7 C45 Cl8 102.9(8) . . ?
Cl7 C45 H45A 111.2 . . ?
Cl7 C45 H45B 111.2 . . ?
Cl8 C45 H45A 111.2 . . ?
Cl8 C45 H45B 111.2 . . ?
C43 C45 Cl7 84.5(16) . . ?
C43 C45 Cl8 103.6(16) . . ?
C43 C45 H45A 136.6 . . ?
C43 C45 H45B 31.1 . . ?
H45A C45 H45B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au P1 C24 C25 7.8(5) . . . . ?
Au P1 C24 C29 -169.9(4) . . . . ?
Au P1 C30 C31 31.1(4) . . . . ?
Au P1 C30 C35 -154.1(3) . . . . ?
Au P1 C36 C37 55.8(4) . . . . ?
Au P1 C36 C41 -122.1(4) . . . . ?
Au P2 C11 C5 -29.9(4) . . . . ?
Au P2 C11 C10 149.5(4) . . . . ?
Au P2 C12 C13 135.3(4) . . . . ?
Au P2 C12 C17 -48.3(4) . . . . ?
Au P2 C18 C19 148.9(4) . . . . ?
Au P2 C18 C23 -37.0(5) . . . . ?
Zn N1 C1 C2 15.5(6) . . . . ?
Zn N1 C1 C6 -166.6(4) . . . . ?
Zn N1 C31 C30 -90.5(4) . . . . ?
Zn N1 C31 C32 85.5(5) . . . . ?
Zn N2 C3 C2 -16.2(6) . . . . ?
Zn N2 C3 C4 166.6(3) . . . . ?
Zn N2 C5 C7 -77.9(5) . . . . ?
Zn N2 C5 C11 98.4(4) . . . . ?
P1 C24 C25 C26 -179.9(6) . . . . ?
P1 C24 C29 C28 179.7(5) . . . . ?
P1 C30 C31 N1 -7.7(6) . . . . ?
P1 C30 C31 C32 176.3(3) . . . . ?
P1 C30 C35 C34 -173.4(4) . . . . ?
P1 C36 C37 C38 -179.3(4) . . . . ?
P1 C36 C41 C40 178.0(5) . . . . ?
P2 C12 C13 C14 176.5(4) . . . . ?
P2 C12 C17 C16 -176.5(4) . . . . ?
P2 C18 C19 C20 175.5(5) . . . . ?
P2 C18 C23 C22 -176.3(6) . . . . ?
N1 C1 C2 C3 5.4(8) . . . . ?
N1 C31 C32 C33 -179.3(4) . . . . ?
N2 C5 C7 C8 179.8(5) . . . . ?
N2 C5 C11 P2 0.4(6) . . . . ?
N2 C5 C11 C10 -179.0(4) . . . . ?
C1 N1 C31 C30 102.0(5) . . . . ?
C1 N1 C31 C32 -82.0(5) . . . . ?
C1 C2 C3 N2 -5.0(8) . . . . ?
C1 C2 C3 C4 172.3(5) . . . . ?
C3 N2 C5 C7 89.8(6) . . . . ?
C3 N2 C5 C11 -93.9(5) . . . . ?
C5 N2 C3 C2 176.7(4) . . . . ?
C5 N2 C3 C4 -0.6(7) . . . . ?
C5 C7 C8 C9 -1.3(8) . . . . ?
C6 C1 C2 C3 -172.6(5) . . . . ?
C7 C5 C11 P2 176.7(4) . . . . ?
C7 C5 C11 C10 -2.7(7) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C10 C11 P2 -179.6(4) . . . . ?
C9 C10 C11 C5 -0.1(8) . . . . ?
C11 P2 C12 C13 -98.1(4) . . . . ?
C11 P2 C12 C17 78.3(4) . . . . ?
C11 P2 C18 C19 20.7(5) . . . . ?
C11 P2 C18 C23 -165.3(5) . . . . ?
C11 C5 C7 C8 3.5(7) . . . . ?
C12 P2 C11 C5 -154.2(4) . . . . ?
C12 P2 C11 C10 25.2(5) . . . . ?
C12 P2 C18 C19 -88.7(5) . . . . ?
C12 P2 C18 C23 85.3(5) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C12 C17 C16 0.0(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 C12 0.3(8) . . . . ?
C17 C12 C13 C14 0.1(8) . . . . ?
C18 P2 C11 C5 95.5(4) . . . . ?
C18 P2 C11 C10 -85.1(4) . . . . ?
C18 P2 C12 C13 13.8(5) . . . . ?
C18 P2 C12 C17 -169.8(4) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C19 C18 C23 C22 -2.0(10) . . . . ?
C19 C20 C21 C22 -1.3(12) . . . . ?
C20 C21 C22 C23 0.8(14) . . . . ?
C21 C22 C23 C18 0.9(13) . . . . ?
C23 C18 C19 C20 1.5(9) . . . . ?
C24 P1 C30 C31 -94.4(4) . . . . ?
C24 P1 C30 C35 80.4(4) . . . . ?
C24 P1 C36 C37 177.7(4) . . . . ?
C24 P1 C36 C41 -0.3(5) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C25 C24 C29 C28 2.1(9) . . . . ?
C25 C26 C27 C28 0.9(12) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C24 -0.5(11) . . . . ?
C29 C24 C25 C26 -2.1(10) . . . . ?
C30 P1 C24 C25 137.3(5) . . . . ?
C30 P1 C24 C29 -40.4(5) . . . . ?
C30 P1 C36 C37 -72.0(4) . . . . ?
C30 P1 C36 C41 110.1(5) . . . . ?
C30 C31 C32 C33 -3.3(7) . . . . ?
C31 N1 C1 C2 -177.3(4) . . . . ?
C31 N1 C1 C6 0.5(6) . . . . ?
C31 C30 C35 C34 1.5(7) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C30 -2.5(7) . . . . ?
C35 C30 C31 N1 177.4(4) . . . . ?
C35 C30 C31 C32 1.4(7) . . . . ?
C36 P1 C24 C25 -112.3(5) . . . . ?
C36 P1 C24 C29 70.0(5) . . . . ?
C36 P1 C30 C31 153.0(4) . . . . ?
C36 P1 C30 C35 -32.2(4) . . . . ?
C36 C37 C38 C39 2.2(9) . . . . ?
C37 C36 C41 C40 0.1(9) . . . . ?
C37 C38 C39 C40 -2.0(10) . . . . ?
C38 C39 C40 C41 0.8(11) . . . . ?
C39 C40 C41 C36 0.1(11) . . . . ?
C41 C36 C37 C38 -1.3(8) . . . . ?
Cl3 Cl5 C42 Cl10 -105.9(8) . . . . ?
Cl3 Cl5 C44 Cl6 -82.6(17) . . . . ?
Cl4 Cl7 C45 Cl8 -17.0(6) . . . . ?
Cl4 Cl7 C45 C43 85.7(18) . . . . ?
Cl4 Cl8 C45 Cl7 46.4(15) . . . . ?
Cl4 Cl8 C45 C43 -41(2) . . . . ?
Cl4 C43 C45 Cl7 -86.6(9) . . . . ?
Cl4 C43 C45 Cl8 15.4(7) . . . . ?
Cl5 Cl3 C42 Cl10 77.6(14) . . . . ?
Cl5 Cl10 C42 Cl3 -60.4(11) . . . . ?
Cl7 Cl4 Cl8 C45 -69(2) . . . . ?
Cl7 Cl4 C43 Cl9 -137(3) . . . . ?
Cl7 Cl4 C43 C45 65.8(9) . . . . ?
Cl7 Cl4 C45 Cl8 135.0(14) . . . . ?
Cl7 Cl4 C45 C43 -84.8(16) . . . . ?
Cl7 C43 C45 Cl4 86.6(9) . . . . ?
Cl7 C43 C45 Cl8 101.9(9) . . . . ?
Cl8 Cl4 C43 Cl7 -146(3) . . . . ?
Cl8 Cl4 C43 Cl9 77(4) . . . . ?
Cl8 Cl4 C43 C45 -80(3) . . . . ?
Cl8 Cl4 C45 Cl7 -135.0(14) . . . . ?
Cl8 Cl4 C45 C43 140.2(18) . . . . ?
Cl9 C43 C45 Cl4 -92(6) . . . . ?
Cl9 C43 C45 Cl7 -179(6) . . . . ?
Cl9 C43 C45 Cl8 -77(6) . . . . ?
Cl10 Cl5 C42 Cl3 105.9(8) . . . . ?
Cl10 Cl5 C44 Cl6 163.7(11) . . . . ?
C42 Cl3 Cl5 Cl10 -59.0(9) . . . . ?
C42 Cl3 Cl5 C44 -177.6(19) . . . . ?
C42 Cl5 C44 Cl6 104(4) . . . . ?
C43 Cl4 Cl8 C45 58(2) . . . . ?
C43 Cl4 C45 Cl7 84.8(16) . . . . ?
C43 Cl4 C45 Cl8 -140.2(18) . . . . ?
C43 Cl7 C45 Cl4 -85.7(18) . . . . ?
C43 Cl7 C45 Cl8 -102.7(18) . . . . ?
C44 Cl5 C42 Cl3 174(5) . . . . ?
C44 Cl5 C42 Cl10 69(4) . . . . ?
C45 Cl4 C43 Cl7 -65.8(9) . . . . ?
C45 Cl4 C43 Cl9 157(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '120.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   15.0
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.9
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 54.9
_STOE_evaluation_LANA_max_2theta_desired 54.9
_STOE_evaluation_LANA_mean_redundancy 4.8
_STOE_evaluation_LANA_number_refls_after_OR 46462
_STOE_evaluation_LANA_number_refls_outliers 17213
_STOE_evaluation_LANA_number_refls_total 63675
_STOE_evaluation_LANA_number_refls_unique 9671
_STOE_evaluation_LANA_number_refls_written 46462
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta 5.0 11.0 17.0 23.0 29.0 35.0 41.0 47.0 53.0
#----------------------------------------------------------------------------
<Resolution> 6.34 3.53 2.36 1.76 1.41 1.18 1.01 0.89 0.81
N(total) 163 994 2343 4256 6659 9340 12277 15370 12273
<Redundancy> 4.2 4.8 4.8 4.7 4.7 4.7 4.8 4.8 4.9
Complet. [%] 93.9 100.0 99.7 99.5 100.0 100.0 100.0 100.0 86.5
<I/sigma> 448.2 319.0 227.6 136.0 92.2 58.0 40.7 23.5 13.6
R(int) 0.016 0.014 0.018 0.021 0.024 0.025 0.029 0.034 0.046
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKPCZ03
_STOE_measurement_max_exposure_per_frame '180.0 s'
_STOE_measurement_mean_exposure_per_frame '180.0 s'
_STOE_measurement_min_exposure_per_frame '180.0 s'
_STOE_measurement_total_exposure_time '11.1 h'
_STOE_measurement_total_frame_number 222
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '2.0 kW'
####################################################################### 
# 
# 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_fkp186-2
_database_code_depnum_ccdc_archive 'CCDC 2264858'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au Cd I2 N2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H51 Au Cd I2 N2 O2 P2'
_chemical_formula_weight         1325.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.1026(6)
_cell_length_b                   16.7556(5)
_cell_length_c                   10.1411(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4775.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45443
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  0.6416
_exptl_absorpt_correction_T_min  0.2143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 8 15 0.0575
-21 -13 -30 0.0872
-1 -30 8 0.0639
1 28 -30 0.0848

_exptl_crystal_preparation       'support MITIGEn holder in mineral oil'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
 608 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4989
_reflns_number_total             6111
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C31 = O2-C28
 1.44 with sigma of 0.02
 C31-C30 = C29-C28
 1.53 with sigma of 0.02
 C30-C29
 1.54 with sigma of 0.02
 O1-C32 = O1-C35
 1.44 with sigma of 0.02
 C32-C33 = C34-C35
 1.53 with sigma of 0.02
 C33-C34
 1.54 with sigma of 0.02
 O2-C30 = O2-C29 = C31-C29 = C30-C28
 2.38 with sigma of 0.04
 O1-C33 = O1-C34 = C32-C34 = C33-C35
 2.38 with sigma of 0.04
 C30-C28 \\sim C31-C29
 with sigma of 0.04
 O2-C30 \\sim O2-C29
 with sigma of 0.04
 C31-C30 \\sim C30-C29 \\sim C29-C28
 with sigma of 0.02
 O2-C31 \\sim O2-C28
 with sigma of 0.02
 O1-C33 \\sim O1-C34
 with sigma of 0.04
 C33-C35 \\sim C32-C34
 with sigma of 0.04
 O1-C32 \\sim O1-C35
 with sigma of 0.02
 C32-C33 \\sim C33-C34 \\sim C34-C35
 with sigma of 0.02
 C23-C24 \\sim C17-C18
 with sigma of 0.02
 C25-C21 \\sim C19-C27
 with sigma of 0.04
 C25-C20 \\sim C19-C26
 with sigma of 0.02
 C25-C24 \\sim C19-C18
 with sigma of 0.02
 P1-C16 \\sim P1-C22
 with sigma of 0.02
 C20-C21 \\sim C26-C27
 with sigma of 0.02
 C20-C24 \\sim C26-C18
 with sigma of 0.04
 P1-C23 \\sim P1-C17
 with sigma of 0.04
 P1-C21 \\sim P1-C27
 with sigma of 0.04
 C16-C20 \\sim C22-C26
 with sigma of 0.04
 C16-C24 \\sim C22-C18
 with sigma of 0.04
 C16-C23 \\sim C22-C17
 with sigma of 0.02
 C16-C21 \\sim C22-C27
 with sigma of 0.02
 C23-C25 \\sim C17-C19
 with sigma of 0.04
 C23-C21 \\sim C17-C27
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C31 \\sim C30 \\sim C29 \\sim C28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C16 \\sim C22 \\sim P1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O2, C31, C30, C29, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C22)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(H19)=Sof(C26)=Sof(H26)=Sof(C18)=
 Sof(H18)=Sof(C27)=Sof(H27)=1-FVAR(1)
 Sof(C16)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C20)=Sof(H20)=Sof(C24)=
 Sof(H24)=Sof(C21)=Sof(H21)=FVAR(1)
 Fixed Sof: O2(0.5) C31(0.5) H31A(0.5) H31B(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) C28(0.5) H28A(0.5) H28B(0.5) O1(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 C35(0.5) H35A(0.5) H35B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C30(H30A,H30B), C29(H29A,H29B), C28(H28A,H28B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C5(H5), C8(H8), C6(H6), C11(H11), C7(H7), C13(H13),
 C14(H14), C12(H12), C23(H23), C25(H25), C20(H20), C24(H24), C21(H21), C17(H17),
  C19(H19), C26(H26), C18(H18), C27(H27)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.35061(2) 0.250000 0.55331(2) 0.02093(6) Uani 1 2 d S T P A .
I1 I 0.33993(2) 0.250000 0.88889(3) 0.02847(9) Uani 1 2 d S T P . .
Cd Cd 0.43163(2) 0.250000 0.80151(3) 0.02011(8) Uani 1 2 d S T P . .
I2 I 0.51132(2) 0.250000 0.95665(4) 0.03846(10) Uani 1 2 d S T P . .
P1 P 0.34915(3) 0.38730(5) 0.52917(9) 0.02147(18) Uani 1 1 d D U . . .
N1 N 0.44213(9) 0.33927(15) 0.6415(3) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.47461(11) 0.3264(2) 0.5480(3) 0.0202(7) Uani 1 1 d . . . . .
C4 C 0.42847(11) 0.4169(2) 0.6810(3) 0.0201(7) Uani 1 1 d . . . . .
C9 C 0.38229(11) 0.44472(19) 0.6504(3) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.49731(12) 0.3954(2) 0.4776(3) 0.0231(7) Uani 1 1 d . . . . .
H3A H 0.472981 0.435338 0.456389 0.035 Uiso 1 1 calc R U . . .
H3B H 0.512197 0.376527 0.395964 0.035 Uiso 1 1 calc R U . . .
H3C H 0.521571 0.419547 0.534440 0.035 Uiso 1 1 calc R U . . .
C10 C 0.37707(11) 0.4201(2) 0.3762(3) 0.0236(7) Uani 1 1 d . . . . .
C15 C 0.39010(11) 0.4986(2) 0.3568(3) 0.0272(8) Uani 1 1 d . . . . .
H15 H 0.383371 0.537052 0.423129 0.033 Uiso 1 1 calc R U . . .
C2 C 0.48956(15) 0.250000 0.5082(4) 0.0184(9) Uani 1 2 d S T P . .
H2 H 0.513958 0.250000 0.443382 0.022 Uiso 1 2 calc R U P . .
C5 C 0.45717(12) 0.4630(2) 0.7633(3) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.487971 0.444289 0.786271 0.028 Uiso 1 1 calc R U . . .
C8 C 0.36623(12) 0.5168(2) 0.7031(3) 0.0267(8) Uani 1 1 d . . . . .
H8 H 0.334908 0.534782 0.684220 0.032 Uiso 1 1 calc R U . . .
C6 C 0.44158(12) 0.5358(2) 0.8122(3) 0.0255(7) Uani 1 1 d . . . . .
H6 H 0.462031 0.567443 0.865359 0.031 Uiso 1 1 calc R U . . .
C11 C 0.38779(16) 0.3646(3) 0.2790(4) 0.0444(10) Uani 1 1 d . . . . .
H11 H 0.378818 0.310363 0.290105 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2892(4) 0.4291(12) 0.520(2) 0.023(3) Uani 0.56(3) 1 d D U P A 1
C7 C 0.39577(13) 0.5622(2) 0.7829(3) 0.0283(8) Uani 1 1 d . . . . .
H7 H 0.384745 0.611517 0.817697 0.034 Uiso 1 1 calc R U . . .
C13 C 0.42431(13) 0.4670(3) 0.1474(4) 0.0364(9) Uani 1 1 d . . . . .
H13 H 0.440830 0.482948 0.069991 0.044 Uiso 1 1 calc R U . . .
C14 C 0.41288(12) 0.5222(2) 0.2419(3) 0.0312(8) Uani 1 1 d . . . . .
H14 H 0.420585 0.576874 0.228672 0.037 Uiso 1 1 calc R U . . .
C12 C 0.41172(16) 0.3884(3) 0.1652(4) 0.0499(12) Uani 1 1 d . . . . .
H12 H 0.419380 0.350083 0.099531 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2572(5) 0.4076(13) 0.6176(17) 0.057(6) Uani 0.56(3) 1 d D . P A 1
H23 H 0.266086 0.368203 0.680359 0.069 Uiso 0.56(3) 1 calc R U P A 1
C25 C 0.1992(6) 0.4960(17) 0.535(3) 0.037(5) Uani 0.56(3) 1 d D . P A 1
H25 H 0.168390 0.519187 0.538013 0.044 Uiso 0.56(3) 1 calc R U P A 1
C20 C 0.2303(3) 0.5171(8) 0.4363(19) 0.039(3) Uani 0.56(3) 1 d D . P A 1
H20 H 0.220642 0.555256 0.372385 0.047 Uiso 0.56(3) 1 calc R U P A 1
C24 C 0.2125(5) 0.4423(14) 0.6257(14) 0.066(5) Uani 0.56(3) 1 d D . P A 1
H24 H 0.191427 0.428256 0.695225 0.079 Uiso 0.56(3) 1 calc R U P A 1
C21 C 0.2753(3) 0.4844(7) 0.4278(17) 0.034(3) Uani 0.56(3) 1 d D . P A 1
H21 H 0.296306 0.500018 0.359166 0.040 Uiso 0.56(3) 1 calc R U P A 1
O2 O 0.3093(3) 0.7307(4) 0.3758(11) 0.099(3) Uani 0.5 1 d D U P B -1
C31 C 0.3405(4) 0.6708(6) 0.417(2) 0.058(3) Uani 0.5 1 d D U P B -1
H31A H 0.340928 0.625831 0.353879 0.069 Uiso 0.5 1 calc R U P B -1
H31B H 0.331559 0.650373 0.505363 0.069 Uiso 0.5 1 calc R U P B -1
C30 C 0.3870(4) 0.7111(7) 0.4215(16) 0.069(3) Uani 0.5 1 d D U P B -1
H30A H 0.408872 0.682651 0.482051 0.082 Uiso 0.5 1 calc R U P B -1
H30B H 0.401569 0.712186 0.332562 0.082 Uiso 0.5 1 calc R U P B -1
C29 C 0.3784(3) 0.7925(8) 0.4687(14) 0.064(3) Uani 0.5 1 d D U P B -1
H29A H 0.402545 0.830060 0.434128 0.077 Uiso 0.5 1 calc R U P B -1
H29B H 0.378447 0.794801 0.566227 0.077 Uiso 0.5 1 calc R U P B -1
C28 C 0.3310(4) 0.8106(7) 0.415(2) 0.062(3) Uani 0.5 1 d D U P B -1
H28A H 0.333581 0.846273 0.338021 0.074 Uiso 0.5 1 calc R U P B -1
H28B H 0.311116 0.837091 0.483125 0.074 Uiso 0.5 1 calc R U P B -1
O1 O 0.3131(3) 0.7403(9) 0.8071(9) 0.109(3) Uani 0.5 1 d D U P C -1
C32 C 0.2822(4) 0.6839(8) 0.7518(19) 0.064(3) Uani 0.5 1 d D U P C -1
H32A H 0.279830 0.635491 0.807518 0.077 Uiso 0.5 1 calc R U P C -1
H32B H 0.292322 0.668412 0.661916 0.077 Uiso 0.5 1 calc R U P C -1
C33 C 0.2360(3) 0.7292(4) 0.7494(9) 0.052(2) Uani 0.5 1 d D U P C -1
H33A H 0.214066 0.705993 0.683196 0.063 Uiso 0.5 1 calc R U P C -1
H33B H 0.220399 0.727216 0.836884 0.063 Uiso 0.5 1 calc R U P C -1
C34 C 0.2483(3) 0.8136(5) 0.7136(10) 0.053(2) Uani 0.5 1 d D U P C -1
H34A H 0.244487 0.823127 0.617861 0.063 Uiso 0.5 1 calc R U P C -1
H34B H 0.228383 0.852212 0.762872 0.063 Uiso 0.5 1 calc R U P C -1
C35 C 0.2985(4) 0.8190(7) 0.7535(18) 0.051(2) Uani 0.5 1 d D U P C -1
H35A H 0.302476 0.860837 0.821568 0.061 Uiso 0.5 1 calc R U P C -1
H35B H 0.318520 0.833098 0.676645 0.061 Uiso 0.5 1 calc R U P C -1
C22 C 0.2897(5) 0.4312(16) 0.540(3) 0.019(3) Uani 0.44(3) 1 d D U P A 2
C17 C 0.2543(4) 0.3831(10) 0.593(2) 0.032(4) Uani 0.44(3) 1 d D . P A 2
H17 H 0.261657 0.332004 0.628208 0.038 Uiso 0.44(3) 1 calc R U P A 2
C19 C 0.1962(7) 0.4813(17) 0.538(3) 0.039(7) Uani 0.44(3) 1 d D . P A 2
H19 H 0.163749 0.496619 0.531948 0.046 Uiso 0.44(3) 1 calc R U P A 2
C26 C 0.2309(5) 0.5310(10) 0.4900(19) 0.040(4) Uani 0.44(3) 1 d D . P A 2
H26 H 0.223192 0.583046 0.459750 0.048 Uiso 0.44(3) 1 calc R U P A 2
C18 C 0.2076(4) 0.4116(9) 0.5938(19) 0.036(4) Uani 0.44(3) 1 d D . P A 2
H18 H 0.183349 0.380762 0.634720 0.043 Uiso 0.44(3) 1 calc R U P A 2
C27 C 0.2776(4) 0.5036(9) 0.486(2) 0.030(3) Uani 0.44(3) 1 d D . P A 2
H27 H 0.301527 0.535590 0.446332 0.036 Uiso 0.44(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P1 2.3139(9) 7_565 ?
Au P1 2.3140(9) . ?
I1 Cd 2.7253(4) 7_565 ?
I1 Cd 2.7253(4) . ?
Cd Cd 0.0000(9) 7_565 ?
Cd I2 2.7367(5) . ?
Cd N1 2.227(3) 7_565 ?
Cd N1 2.227(3) . ?
P1 C9 1.818(3) . ?
P1 C10 1.823(3) . ?
P1 C16 1.827(9) . ?
P1 C22 1.829(10) . ?
N1 C1 1.334(4) . ?
N1 C4 1.414(4) . ?
C1 C3 1.502(4) . ?
C1 C2 1.406(4) . ?
C4 C9 1.414(4) . ?
C4 C5 1.395(5) . ?
C9 C8 1.395(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C15 1.380(5) . ?
C10 C11 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(5) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C16 C23 1.387(14) . ?
C16 C21 1.372(12) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(6) . ?
C13 C12 1.376(6) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(11) . ?
C25 H25 0.9500 . ?
C25 C20 1.372(15) . ?
C25 C24 1.342(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(10) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
O2 C31 1.399(10) . ?
O2 C28 1.525(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.471(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.467(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.467(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 C32 1.401(10) . ?
O1 C35 1.484(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.504(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.471(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C22 C17 1.390(15) . ?
C22 C27 1.371(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(11) . ?
C19 H19 0.9500 . ?
C19 C26 1.373(18) . ?
C19 C18 1.335(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(12) . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?

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 Au P1 167.68(5) 7_565 . ?
Cd I1 Cd 0.000(13) 7_565 . ?
I1 Cd I2 125.935(16) . . ?
Cd Cd I1 0(10) 7_565 . ?
Cd Cd I2 0(7) 7_565 . ?
Cd Cd N1 0(10) 7_565 . ?
Cd Cd N1 0(10) 7_565 7_565 ?
N1 Cd I1 111.24(7) . . ?
N1 Cd I1 111.24(7) 7_565 . ?
N1 Cd I2 108.09(7) . . ?
N1 Cd I2 108.09(7) 7_565 . ?
N1 Cd N1 84.41(13) . 7_565 ?
Cd I2 Cd 0.000(8) 7_565 . ?
C9 P1 Au 116.45(11) . . ?
C9 P1 C10 101.30(15) . . ?
C9 P1 C16 107.7(10) . . ?
C9 P1 C22 102.5(12) . . ?
C10 P1 Au 112.44(12) . . ?
C10 P1 C16 103.7(5) . . ?
C10 P1 C22 108.8(6) . . ?
C16 P1 Au 113.8(7) . . ?
C22 P1 Au 114.2(8) . . ?
Cd N1 Cd 0.000(16) 7_565 . ?
C1 N1 Cd 120.0(2) . . ?
C1 N1 Cd 120.0(2) . 7_565 ?
C1 N1 C4 122.4(3) . . ?
C4 N1 Cd 112.06(19) . . ?
C4 N1 Cd 112.06(19) . 7_565 ?
N1 C1 C3 120.2(3) . . ?
N1 C1 C2 123.8(3) . . ?
C2 C1 C3 116.0(3) . . ?
C9 C4 N1 119.4(3) . . ?
C5 C4 N1 121.5(3) . . ?
C5 C4 C9 118.6(3) . . ?
C4 C9 P1 116.3(2) . . ?
C8 C9 P1 123.4(3) . . ?
C8 C9 C4 119.9(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C10 P1 121.5(3) . . ?
C15 C10 C11 118.7(3) . . ?
C11 C10 P1 119.7(3) . . ?
C10 C15 H15 119.5 . . ?
C10 C15 C14 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C1 C2 C1 131.1(4) 7_565 . ?
C1 C2 H2 114.5 7_565 . ?
C1 C2 H2 114.5 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C23 C16 P1 117.5(9) . . ?
C21 C16 P1 123.9(8) . . ?
C21 C16 C23 118.5(9) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C16 C23 H23 119.3 . . ?
C16 C23 C24 121.4(11) . . ?
C24 C23 H23 119.3 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C20 119.7(11) . . ?
C25 C20 H20 119.1 . . ?
C25 C20 C21 121.8(10) . . ?
C21 C20 H20 119.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(12) . . ?
C25 C24 H24 120.3 . . ?
C16 C21 C20 119.2(9) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C31 O2 C28 107.4(7) . . ?
O2 C31 H31A 111.0 . . ?
O2 C31 H31B 111.0 . . ?
O2 C31 C30 103.8(9) . . ?
H31A C31 H31B 109.0 . . ?
C30 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C29 C30 C31 106.8(9) . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C30 C29 C28 102.9(10) . . ?
H29A C29 H29B 109.1 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 H28B 110.5 . . ?
C29 C28 O2 106.2(8) . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C32 O1 C35 106.4(7) . . ?
O1 C32 H32A 111.4 . . ?
O1 C32 H32B 111.4 . . ?
O1 C32 C33 101.6(8) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C32 106.3(8) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C33 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 C33 102.3(7) . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
O1 C35 H35A 110.1 . . ?
O1 C35 H35B 110.1 . . ?
C34 C35 O1 108.1(7) . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C17 C22 P1 116.3(11) . . ?
C27 C22 P1 123.9(10) . . ?
C27 C22 C17 119.4(10) . . ?
C22 C17 H17 120.8 . . ?
C22 C17 C18 118.4(11) . . ?
C18 C17 H17 120.8 . . ?
C26 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C26 120.7(14) . . ?
C19 C26 H26 120.6 . . ?
C19 C26 C27 118.7(12) . . ?
C27 C26 H26 120.6 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(12) . . ?
C19 C18 H18 119.3 . . ?
C22 C27 C26 120.9(10) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au P1 C9 C4 45.2(3) . . . . ?
Au P1 C9 C8 -140.9(2) . . . . ?
Au P1 C10 C15 -164.4(2) . . . . ?
Au P1 C10 C11 12.3(3) . . . . ?
Au P1 C16 C23 51(3) . . . . ?
Au P1 C16 C21 -134(2) . . . . ?
Au P1 C22 C17 16(3) . . . . ?
Au P1 C22 C27 -157(2) . . . . ?
Cd N1 C1 C3 -153.3(2) 7_565 . . . ?
Cd N1 C1 C3 -153.3(2) . . . . ?
Cd N1 C1 C2 27.1(4) 7_565 . . . ?
Cd N1 C1 C2 27.1(4) . . . . ?
Cd N1 C4 C9 -95.4(3) . . . . ?
Cd N1 C4 C9 -95.4(3) 7_565 . . . ?
Cd N1 C4 C5 76.6(3) . . . . ?
Cd N1 C4 C5 76.6(3) 7_565 . . . ?
P1 C9 C8 C7 -172.1(3) . . . . ?
P1 C10 C15 C14 177.6(3) . . . . ?
P1 C10 C11 C12 -176.1(3) . . . . ?
P1 C16 C23 C24 173.6(14) . . . . ?
P1 C16 C21 C20 -174.6(15) . . . . ?
P1 C22 C17 C18 -175.1(17) . . . . ?
P1 C22 C27 C26 175.5(18) . . . . ?
N1 C1 C2 C1 2.7(8) . . . 7_565 ?
N1 C4 C9 P1 -14.1(4) . . . . ?
N1 C4 C9 C8 171.8(3) . . . . ?
N1 C4 C5 C6 -173.6(3) . . . . ?
C1 N1 C4 C9 110.9(3) . . . . ?
C1 N1 C4 C5 -77.1(4) . . . . ?
C4 N1 C1 C3 -1.6(5) . . . . ?
C4 N1 C1 C2 178.8(3) . . . . ?
C4 C9 C8 C7 1.5(5) . . . . ?
C4 C5 C6 C7 2.4(5) . . . . ?
C9 P1 C10 C15 -39.4(3) . . . . ?
C9 P1 C10 C11 137.4(3) . . . . ?
C9 P1 C16 C23 -79(2) . . . . ?
C9 P1 C16 C21 96(2) . . . . ?
C9 P1 C22 C17 -111(3) . . . . ?
C9 P1 C22 C27 76(3) . . . . ?
C9 C4 C5 C6 -1.6(5) . . . . ?
C9 C8 C7 C6 -0.7(5) . . . . ?
C3 C1 C2 C1 -176.9(4) . . . 7_565 ?
C10 P1 C9 C4 -77.1(3) . . . . ?
C10 P1 C9 C8 96.8(3) . . . . ?
C10 P1 C16 C23 174(2) . . . . ?
C10 P1 C16 C21 -11(2) . . . . ?
C10 P1 C22 C17 142(2) . . . . ?
C10 P1 C22 C27 -31(3) . . . . ?
C10 C15 C14 C13 -2.3(5) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C5 C4 C9 P1 173.7(2) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
C16 P1 C9 C4 174.4(5) . . . . ?
C16 P1 C9 C8 -11.8(5) . . . . ?
C16 P1 C10 C15 72.3(10) . . . . ?
C16 P1 C10 C11 -111.0(10) . . . . ?
C16 C23 C24 C25 2(3) . . . . ?
C14 C13 C12 C11 -0.5(6) . . . . ?
C12 C13 C14 C15 2.1(6) . . . . ?
C23 C16 C21 C20 1(3) . . . . ?
C25 C20 C21 C16 0(3) . . . . ?
C20 C25 C24 C23 -1(4) . . . . ?
C24 C25 C20 C21 0(4) . . . . ?
C21 C16 C23 C24 -2(3) . . . . ?
O2 C31 C30 C29 36.9(19) . . . . ?
C31 O2 C28 C29 5.8(14) . . . . ?
C31 C30 C29 C28 -33(2) . . . . ?
C30 C29 C28 O2 16.4(18) . . . . ?
C28 O2 C31 C30 -25.4(13) . . . . ?
O1 C32 C33 C34 38.1(14) . . . . ?
C32 O1 C35 C34 23.8(13) . . . . ?
C32 C33 C34 C35 -23.3(16) . . . . ?
C33 C34 C35 O1 0.8(15) . . . . ?
C35 O1 C32 C33 -37.0(11) . . . . ?
C22 P1 C9 C4 170.6(5) . . . . ?
C22 P1 C9 C8 -15.6(5) . . . . ?
C22 P1 C10 C15 68.1(13) . . . . ?
C22 P1 C10 C11 -115.1(13) . . . . ?
C22 C17 C18 C19 4(3) . . . . ?
C17 C22 C27 C26 3(4) . . . . ?
C19 C26 C27 C22 -5(3) . . . . ?
C26 C19 C18 C17 -7(4) . . . . ?
C18 C19 C26 C27 7(4) . . . . ?
C27 C22 C17 C18 -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 93.2
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.0
_STOE_evaluation_LANA_max_2theta_desired 58.0
_STOE_evaluation_LANA_mean_redundancy 6.4
_STOE_evaluation_LANA_number_refls_after_OR 38827
_STOE_evaluation_LANA_number_refls_outliers 7968
_STOE_evaluation_LANA_number_refls_total 46795
_STOE_evaluation_LANA_number_refls_unique 6112
_STOE_evaluation_LANA_number_refls_written 38827
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.7   13.7   19.7   25.7   31.7   37.7   43.7   49.7   55.7
#----------------------------------------------------------------------------
<Resolution>    4.60   2.95   2.09   1.58   1.29   1.10   0.95   0.85   0.78
N(total)         675   2351   2708   4609   6446   8231   9610   9333   2832
<Redundancy>    11.1   13.0    7.2    7.9    7.9    7.6    7.1    5.8    2.4
Complet. [%%]   100.0  100.0   99.6  100.0  100.0  100.0  100.0  100.0   70.7
<I/sigma>       85.6   67.6   52.4   30.6   18.9   12.6    7.6    4.8    3.3
R(int)         0.034  0.024  0.024  0.025  0.031  0.040  0.061  0.084  0.104
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP186-2
_STOE_measurement_max_exposure_per_frame '3.0 s'
_STOE_measurement_mean_exposure_per_frame '3.0 s'
_STOE_measurement_min_exposure_per_frame '3.0 s'
_STOE_measurement_total_exposure_time '30 min'
_STOE_measurement_total_frame_number 608
_STOE_measurement_total_run_number 8
_STOE_measurement_tube_power     '49.8 W'
####################################################################### 
# 
# 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_fkp203
_database_code_depnum_ccdc_archive 'CCDC 2264859'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au Cl2 Hg N2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H51 Au Cl2 Hg N2 O2 P2'
_chemical_formula_weight         1230.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.1508(5)
_cell_length_b                   12.0679(5)
_cell_length_c                   23.5979(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.498(2)
_cell_angle_gamma                90
_cell_volume                     4560.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    84097
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_T_max  0.3571
_exptl_absorpt_correction_T_min  0.0813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 10 0.0701
3 7 -30 0.0602
-30 -5 23 0.1526
30 -1 -20 0.1536
-1 -30 -3 0.0462
1 15 3 0.0425
14 1 -30 0.1154

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
 931 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10641
_reflns_number_total             11656
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         11656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+16.1641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B), C42(H42A,H42B), C43(H43A,H43B), C49(H49A,
 H49B), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C34(H34), C8(H8), C33(H33), C10(H10), C25(H25), C2(H2), C19(H19),
 C9(H9), C27(H27), C31(H31), C29(H29), C32(H32), C26(H26), C23(H23), C13(H13),
 C15(H15), C22(H22), C28(H28), C39(H39), C21(H21), C41(H41), C40(H40), C14(H14),
  C20(H20), C17(H17), C37(H37), C38(H38), C16(H16)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.33017(2) 0.29453(2) 0.62827(2) 0.01302(4) Uani 1 1 d . . . . .
Hg Hg 0.25334(2) 0.11534(2) 0.53334(2) 0.01606(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31730(6) 0.27548(7) 0.49144(4) 0.02122(17) Uani 1 1 d . . . . .
P2 P 0.46236(5) 0.22076(7) 0.64216(4) 0.01349(16) Uani 1 1 d . . . . .
P1 P 0.20897(5) 0.39306(7) 0.63091(4) 0.01365(16) Uani 1 1 d . . . . .
Cl2 Cl 0.18285(8) -0.01091(9) 0.46361(4) 0.0340(2) Uani 1 1 d . . . . .
O2 O -0.0597(2) 0.5763(3) 0.66416(14) 0.0326(7) Uani 1 1 d . . . . .
N1 N 0.17163(18) 0.1544(2) 0.60104(12) 0.0135(5) Uani 1 1 d . . . . .
N2 N 0.33975(19) 0.0394(2) 0.60577(12) 0.0153(6) Uani 1 1 d . . . . .
O1 O 0.2061(2) 0.7848(3) 0.76020(15) 0.0375(8) Uani 1 1 d . . . . .
C7 C 0.4396(2) -0.0840(3) 0.56826(16) 0.0196(7) Uani 1 1 d . . . . .
H7 H 0.397018 -0.137967 0.559583 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4835(2) 0.0968(3) 0.60356(14) 0.0153(6) Uani 1 1 d . . . . .
C12 C 0.4937(2) 0.1828(3) 0.71649(15) 0.0174(7) Uani 1 1 d . . . . .
C35 C 0.1051(2) 0.2269(3) 0.58229(14) 0.0147(6) Uani 1 1 d . . . . .
C30 C 0.1147(2) 0.3416(3) 0.58944(14) 0.0144(6) Uani 1 1 d . . . . .
C18 C 0.5372(2) 0.3227(3) 0.62395(15) 0.0167(7) Uani 1 1 d . . . . .
C34 C 0.0310(2) 0.1855(3) 0.55306(16) 0.0193(7) Uani 1 1 d . . . . .
H34 H 0.024437 0.107902 0.547206 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5192(3) -0.1050(3) 0.55562(16) 0.0218(8) Uani 1 1 d . . . . .
H8 H 0.531630 -0.174274 0.539544 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2188(2) 0.5333(3) 0.60589(15) 0.0162(7) Uani 1 1 d . . . . .
C6 C 0.4214(2) 0.0157(3) 0.59363(14) 0.0158(6) Uani 1 1 d . . . . .
C33 C -0.0332(2) 0.2568(3) 0.53251(16) 0.0219(7) Uani 1 1 d . . . . .
H33 H -0.083983 0.227992 0.513183 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5637(2) 0.0754(3) 0.58939(15) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.605990 0.130322 0.595732 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2412(2) 0.5476(3) 0.55110(16) 0.0220(7) Uani 1 1 d . . . . .
H25 H 0.251561 0.484889 0.528698 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3112(2) -0.0041(3) 0.65125(15) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.2339(2) 0.0202(3) 0.66909(16) 0.0189(7) Uani 1 1 d . . . . .
H2 H 0.221770 -0.021694 0.701078 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5980(3) 0.3646(4) 0.66381(18) 0.0304(9) Uani 1 1 d . . . . .
H19 H 0.604386 0.336423 0.701733 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5810(2) -0.0256(3) 0.56626(15) 0.0211(7) Uani 1 1 d . . . . .
H9 H 0.635685 -0.040688 0.557589 0.025 Uiso 1 1 calc R U . . .
C1 C 0.1713(2) 0.0952(3) 0.64813(16) 0.0176(7) Uani 1 1 d . . . . .
C27 C 0.2345(2) 0.7452(3) 0.5621(2) 0.0267(9) Uani 1 1 d . . . . .
H27 H 0.239278 0.817514 0.546905 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0506(2) 0.4122(3) 0.56800(15) 0.0178(7) Uani 1 1 d . . . . .
H31 H 0.057524 0.489990 0.572442 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2065(3) 0.6258(3) 0.63874(19) 0.0242(8) Uani 1 1 d . . . . .
H29 H 0.193043 0.616862 0.676469 0.029 Uiso 1 1 calc R U . . .
C32 C -0.0234(2) 0.3703(3) 0.54016(16) 0.0202(7) Uani 1 1 d . . . . .
H32 H -0.067542 0.419194 0.526271 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2483(3) 0.6532(4) 0.52967(17) 0.0261(8) Uani 1 1 d . . . . .
H26 H 0.262709 0.662744 0.492218 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5287(3) 0.3643(4) 0.56848(17) 0.0272(9) Uani 1 1 d . . . . .
H23 H 0.485940 0.336972 0.540535 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5538(3) 0.1035(4) 0.73257(18) 0.0310(9) Uani 1 1 d . . . . .
H13 H 0.581076 0.067963 0.704246 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5341(3) 0.1230(4) 0.83078(18) 0.0349(11) Uani 1 1 d . . . . .
H15 H 0.546461 0.100402 0.869518 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3656(3) -0.0826(4) 0.68889(18) 0.0281(9) Uani 1 1 d . . . . .
H4A H 0.387910 -0.139227 0.665251 0.042 Uiso 1 1 calc R U . . .
H4B H 0.332576 -0.118219 0.715751 0.042 Uiso 1 1 calc R U . . .
H4C H 0.411950 -0.041499 0.710237 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5827(3) 0.4457(4) 0.55407(19) 0.0312(9) Uani 1 1 d . . . . .
H22 H 0.577852 0.472213 0.515878 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1833(2) 0.4032(3) 0.70337(15) 0.0191(7) Uani 1 1 d . . . . .
C28 C 0.2139(3) 0.7316(3) 0.6166(2) 0.0289(9) Uani 1 1 d . . . . .
H28 H 0.204724 0.794704 0.639029 0.035 Uiso 1 1 calc R U . . .
C39 C 0.1476(3) 0.4243(4) 0.81529(18) 0.0299(9) Uani 1 1 d . . . . .
H39 H 0.135483 0.432859 0.853370 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6430(3) 0.4882(4) 0.5945(2) 0.0304(9) Uani 1 1 d . . . . .
H21 H 0.679202 0.545085 0.584581 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1048(2) 0.4379(3) 0.71395(16) 0.0203(7) Uani 1 1 d . . . . .
H41 H 0.062846 0.454205 0.682995 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1002(2) 0.1100(4) 0.68305(17) 0.0245(8) Uani 1 1 d . . . . .
H5A H 0.092871 0.188988 0.690655 0.037 Uiso 1 1 calc R U . . .
H5B H 0.112786 0.070168 0.719345 0.037 Uiso 1 1 calc R U . . .
H5C H 0.048732 0.080413 0.661832 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0878(3) 0.4487(3) 0.76976(18) 0.0260(8) Uani 1 1 d . . . . .
H40 H 0.034157 0.473252 0.776762 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1348(3) 0.8431(4) 0.7739(2) 0.0317(9) Uani 1 1 d . . . . .
H46A H 0.092233 0.848986 0.739838 0.038 Uiso 1 1 calc R U . . .
H46B H 0.150599 0.918801 0.787448 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5746(3) 0.0753(4) 0.7892(2) 0.0378(11) Uani 1 1 d . . . . .
H14 H 0.617384 0.022335 0.799670 0.045 Uiso 1 1 calc R U . . .
C45 C -0.0201(3) 0.7308(4) 0.61448(19) 0.0308(9) Uani 1 1 d . . . . .
H45A H 0.026856 0.705799 0.594592 0.037 Uiso 1 1 calc R U . . .
H45B H -0.019171 0.812628 0.617131 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6508(3) 0.4481(4) 0.6493(2) 0.0386(11) Uani 1 1 d . . . . .
H20 H 0.692303 0.477549 0.677515 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4556(3) 0.2327(5) 0.75883(19) 0.0432(13) Uani 1 1 d . . . . .
H17 H 0.414767 0.288403 0.748860 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0160(3) 0.6785(4) 0.67294(19) 0.0287(9) Uani 1 1 d . . . . .
H42A H 0.042774 0.665598 0.689496 0.034 Uiso 1 1 calc R U . . .
H42B H -0.042802 0.726904 0.699109 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2424(3) 0.3778(5) 0.74967(18) 0.0367(11) Uani 1 1 d . . . . .
H37 H 0.296169 0.353278 0.743037 0.044 Uiso 1 1 calc R U . . .
C43 C -0.1309(3) 0.6014(4) 0.6235(2) 0.0351(10) Uani 1 1 d . . . . .
H43A H -0.177236 0.629460 0.643228 0.042 Uiso 1 1 calc R U . . .
H43B H -0.150301 0.534287 0.601583 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2270(3) 0.7003(4) 0.8013(2) 0.0396(11) Uani 1 1 d . . . . .
H49A H 0.287819 0.699895 0.814243 0.048 Uiso 1 1 calc R U . . .
H49B H 0.210391 0.626739 0.785140 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1034(3) 0.6897(4) 0.58387(19) 0.0353(10) Uani 1 1 d . . . . .
H44A H -0.144635 0.750737 0.578344 0.042 Uiso 1 1 calc R U . . .
H44B H -0.096519 0.657709 0.546135 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2248(3) 0.3875(5) 0.80514(19) 0.0383(11) Uani 1 1 d . . . . .
H38 H 0.265902 0.368755 0.836199 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1011(4) 0.7791(5) 0.8198(2) 0.0450(13) Uani 1 1 d . . . . .
H47A H 0.060901 0.721823 0.803672 0.054 Uiso 1 1 calc R U . . .
H47B H 0.073748 0.828278 0.845341 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4759(4) 0.2031(6) 0.8157(2) 0.0503(15) Uani 1 1 d . . . . .
H16 H 0.449081 0.238687 0.844289 0.060 Uiso 1 1 calc R U . . .
C48 C 0.1789(5) 0.7279(5) 0.8506(2) 0.0531(16) Uani 1 1 d . . . . .
H48A H 0.166099 0.660377 0.871680 0.064 Uiso 1 1 calc R U . . .
H48B H 0.209892 0.780873 0.877505 0.064 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 P2 2.2968(9) . ?
Au P1 2.2981(9) . ?
Hg Cl1 2.4589(9) . ?
Hg Cl2 2.4160(10) . ?
Hg N1 2.251(3) . ?
Hg N2 2.255(3) . ?
P2 C11 1.807(4) . ?
P2 C12 1.820(4) . ?
P2 C18 1.814(4) . ?
P1 C30 1.809(4) . ?
P1 C24 1.807(4) . ?
P1 C36 1.815(4) . ?
O2 C42 1.423(5) . ?
O2 C43 1.431(5) . ?
N1 C35 1.411(4) . ?
N1 C1 1.322(5) . ?
N2 C6 1.414(4) . ?
N2 C3 1.329(5) . ?
O1 C46 1.422(6) . ?
O1 C49 1.418(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C7 C6 1.393(5) . ?
C11 C6 1.400(5) . ?
C11 C10 1.403(5) . ?
C12 C13 1.381(6) . ?
C12 C17 1.378(6) . ?
C35 C30 1.400(5) . ?
C35 C34 1.395(5) . ?
C30 C31 1.384(5) . ?
C18 C19 1.366(5) . ?
C18 C23 1.392(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(6) . ?
C24 C25 1.398(5) . ?
C24 C29 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C3 C2 1.401(5) . ?
C3 C4 1.502(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C9 H9 0.9500 . ?
C1 C5 1.509(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C27 C28 1.380(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(6) . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(7) . ?
C15 C16 1.362(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.372(6) . ?
C36 C41 1.388(5) . ?
C36 C37 1.388(6) . ?
C28 H28 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C39 C38 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.372(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C40 H40 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.490(6) . ?
C14 H14 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C42 1.510(6) . ?
C45 C44 1.524(6) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.387(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.517(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C38 H38 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.499(9) . ?
C16 H16 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au P1 167.38(3) . . ?
Cl2 Hg Cl1 114.02(3) . . ?
N1 Hg Cl1 115.89(8) . . ?
N1 Hg Cl2 110.35(8) . . ?
N1 Hg N2 84.80(10) . . ?
N2 Hg Cl1 111.92(8) . . ?
N2 Hg Cl2 116.73(8) . . ?
C11 P2 Au 118.84(12) . . ?
C11 P2 C12 103.34(17) . . ?
C11 P2 C18 105.43(16) . . ?
C12 P2 Au 111.80(12) . . ?
C18 P2 Au 109.80(12) . . ?
C18 P2 C12 106.79(16) . . ?
C30 P1 Au 117.89(12) . . ?
C30 P1 C36 104.66(17) . . ?
C24 P1 Au 111.36(12) . . ?
C24 P1 C30 104.38(16) . . ?
C24 P1 C36 106.58(17) . . ?
C36 P1 Au 111.13(13) . . ?
C42 O2 C43 104.7(3) . . ?
C35 N1 Hg 113.6(2) . . ?
C1 N1 Hg 123.4(2) . . ?
C1 N1 C35 120.8(3) . . ?
C6 N2 Hg 115.4(2) . . ?
C3 N2 Hg 121.8(2) . . ?
C3 N2 C6 120.9(3) . . ?
C49 O1 C46 109.1(4) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C6 C11 P2 119.0(3) . . ?
C6 C11 C10 119.7(3) . . ?
C10 C11 P2 120.9(3) . . ?
C13 C12 P2 122.4(3) . . ?
C17 C12 P2 119.7(3) . . ?
C17 C12 C13 117.9(4) . . ?
C30 C35 N1 120.5(3) . . ?
C34 C35 N1 120.1(3) . . ?
C34 C35 C30 119.2(3) . . ?
C35 C30 P1 118.4(3) . . ?
C31 C30 P1 121.6(3) . . ?
C31 C30 C35 119.9(3) . . ?
C19 C18 P2 122.0(3) . . ?
C19 C18 C23 119.1(4) . . ?
C23 C18 P2 118.8(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C25 C24 P1 117.5(3) . . ?
C29 C24 P1 123.1(3) . . ?
C29 C24 C25 119.4(4) . . ?
C7 C6 N2 121.1(3) . . ?
C7 C6 C11 119.3(3) . . ?
C11 C6 N2 119.4(3) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
N2 C3 C2 125.2(3) . . ?
N2 C3 C4 119.3(3) . . ?
C2 C3 C4 115.5(3) . . ?
C3 C2 H2 114.3 . . ?
C1 C2 C3 131.4(3) . . ?
C1 C2 H2 114.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 C5 118.8(3) . . ?
C2 C1 C5 116.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C41 C36 P1 121.0(3) . . ?
C37 C36 P1 120.6(3) . . ?
C37 C36 C41 118.4(3) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.5(4) . . ?
C20 C21 H21 120.2 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
O1 C46 H46A 110.3 . . ?
O1 C46 H46B 110.3 . . ?
O1 C46 C47 107.0(4) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
H45A C45 H45B 109.1 . . ?
C42 C45 H45A 111.1 . . ?
C42 C45 H45B 111.1 . . ?
C42 C45 C44 103.2(4) . . ?
C44 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C12 C17 H17 119.4 . . ?
C12 C17 C16 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
O2 C42 C45 105.5(4) . . ?
O2 C42 H42A 110.6 . . ?
O2 C42 H42B 110.6 . . ?
C45 C42 H42A 110.6 . . ?
C45 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.2 . . ?
O2 C43 H43A 110.4 . . ?
O2 C43 H43B 110.4 . . ?
O2 C43 C44 106.7(4) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O1 C49 H49A 110.6 . . ?
O1 C49 H49B 110.6 . . ?
O1 C49 C48 105.5(4) . . ?
H49A C49 H49B 108.8 . . ?
C48 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
C45 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
C43 C44 C45 104.3(4) . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
C46 C47 C48 101.8(4) . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C47 C48 C49 101.5(4) . . ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?

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
Au P2 C11 C6 -36.1(3) . . . . ?
Au P2 C11 C10 151.3(3) . . . . ?
Au P2 C12 C13 156.0(3) . . . . ?
Au P2 C12 C17 -22.8(4) . . . . ?
Au P2 C18 C19 115.8(3) . . . . ?
Au P2 C18 C23 -60.0(3) . . . . ?
Au P1 C30 C35 32.4(3) . . . . ?
Au P1 C30 C31 -151.6(2) . . . . ?
Au P1 C24 C25 56.7(3) . . . . ?
Au P1 C24 C29 -122.3(3) . . . . ?
Au P1 C36 C41 -166.2(3) . . . . ?
Au P1 C36 C37 14.7(4) . . . . ?
Hg N1 C35 C30 -91.7(3) . . . . ?
Hg N1 C35 C34 84.1(3) . . . . ?
Hg N1 C1 C2 16.7(5) . . . . ?
Hg N1 C1 C5 -164.7(3) . . . . ?
Hg N2 C6 C7 -86.1(4) . . . . ?
Hg N2 C6 C11 89.3(3) . . . . ?
Hg N2 C3 C2 -20.8(5) . . . . ?
Hg N2 C3 C4 161.6(3) . . . . ?
P2 C11 C6 N2 9.9(4) . . . . ?
P2 C11 C6 C7 -174.6(3) . . . . ?
P2 C11 C10 C9 172.0(3) . . . . ?
P2 C12 C13 C14 -178.6(4) . . . . ?
P2 C12 C17 C16 177.7(5) . . . . ?
P2 C18 C19 C20 -175.6(4) . . . . ?
P2 C18 C23 C22 177.2(4) . . . . ?
P1 C30 C31 C32 -175.1(3) . . . . ?
P1 C24 C25 C26 179.0(3) . . . . ?
P1 C24 C29 C28 -179.1(3) . . . . ?
P1 C36 C41 C40 -177.7(3) . . . . ?
P1 C36 C37 C38 178.5(4) . . . . ?
O2 C43 C44 C45 -13.7(5) . . . . ?
N1 C35 C30 P1 -7.5(4) . . . . ?
N1 C35 C30 C31 176.4(3) . . . . ?
N1 C35 C34 C33 -177.4(3) . . . . ?
N2 C3 C2 C1 -3.8(7) . . . . ?
O1 C46 C47 C48 30.7(5) . . . . ?
O1 C49 C48 C47 33.1(5) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C11 P2 C12 C13 27.0(4) . . . . ?
C11 P2 C12 C17 -151.7(4) . . . . ?
C11 P2 C18 C19 -115.1(4) . . . . ?
C11 P2 C18 C23 69.1(3) . . . . ?
C11 C10 C9 C8 1.6(6) . . . . ?
C12 P2 C11 C6 88.4(3) . . . . ?
C12 P2 C11 C10 -84.2(3) . . . . ?
C12 P2 C18 C19 -5.6(4) . . . . ?
C12 P2 C18 C23 178.6(3) . . . . ?
C12 C13 C14 C15 2.1(8) . . . . ?
C12 C17 C16 C15 -0.3(10) . . . . ?
C35 N1 C1 C2 178.8(3) . . . . ?
C35 N1 C1 C5 -2.5(5) . . . . ?
C35 C30 C31 C32 0.9(5) . . . . ?
C35 C34 C33 C32 1.0(6) . . . . ?
C30 P1 C24 C25 -71.6(3) . . . . ?
C30 P1 C24 C29 109.5(3) . . . . ?
C30 P1 C36 C41 -37.9(4) . . . . ?
C30 P1 C36 C37 143.0(4) . . . . ?
C30 C35 C34 C33 -1.5(5) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C18 P2 C11 C6 -159.6(3) . . . . ?
C18 P2 C11 C10 27.7(3) . . . . ?
C18 P2 C12 C13 -83.9(4) . . . . ?
C18 P2 C12 C17 97.4(4) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C18 C23 C22 C21 -2.0(7) . . . . ?
C34 C35 C30 P1 176.6(3) . . . . ?
C34 C35 C30 C31 0.5(5) . . . . ?
C34 C33 C32 C31 0.4(6) . . . . ?
C8 C7 C6 N2 178.7(3) . . . . ?
C8 C7 C6 C11 3.2(5) . . . . ?
C24 P1 C30 C35 156.5(3) . . . . ?
C24 P1 C30 C31 -27.5(3) . . . . ?
C24 P1 C36 C41 72.3(4) . . . . ?
C24 P1 C36 C37 -106.8(4) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C29 C28 C27 -0.8(6) . . . . ?
C6 N2 C3 C2 175.3(4) . . . . ?
C6 N2 C3 C4 -2.2(5) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C6 C11 C10 C9 -0.5(5) . . . . ?
C10 C11 C6 N2 -177.4(3) . . . . ?
C10 C11 C6 C7 -1.9(5) . . . . ?
C25 C24 C29 C28 2.0(6) . . . . ?
C3 N2 C6 C7 78.7(4) . . . . ?
C3 N2 C6 C11 -105.9(4) . . . . ?
C3 C2 C1 N1 6.4(7) . . . . ?
C3 C2 C1 C5 -172.2(4) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
C1 N1 C35 C30 104.5(4) . . . . ?
C1 N1 C35 C34 -79.7(4) . . . . ?
C29 C24 C25 C26 -2.0(6) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C23 C18 C19 C20 0.2(7) . . . . ?
C23 C22 C21 C20 1.2(8) . . . . ?
C13 C12 C17 C16 -1.0(8) . . . . ?
C4 C3 C2 C1 173.8(4) . . . . ?
C22 C21 C20 C19 0.3(8) . . . . ?
C36 P1 C30 C35 -91.7(3) . . . . ?
C36 P1 C30 C31 84.3(3) . . . . ?
C36 P1 C24 C25 178.0(3) . . . . ?
C36 P1 C24 C29 -1.0(4) . . . . ?
C36 C41 C40 C39 -0.7(6) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C28 C27 C26 C25 0.3(6) . . . . ?
C41 C36 C37 C38 -0.6(8) . . . . ?
C40 C39 C38 C37 1.5(8) . . . . ?
C46 O1 C49 C48 -14.6(5) . . . . ?
C46 C47 C48 C49 -38.0(5) . . . . ?
C14 C15 C16 C17 2.5(9) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C42 O2 C43 C44 33.9(5) . . . . ?
C42 C45 C44 C43 -10.3(5) . . . . ?
C37 C36 C41 C40 1.4(6) . . . . ?
C43 O2 C42 C45 -40.9(4) . . . . ?
C49 O1 C46 C47 -10.2(5) . . . . ?
C44 C45 C42 O2 31.2(4) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C16 C15 C14 C13 -3.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 87.1
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.8
_STOE_evaluation_LANA_max_2theta_desired 60.8
_STOE_evaluation_LANA_mean_redundancy 4.0
_STOE_evaluation_LANA_number_refls_after_OR 49613
_STOE_evaluation_LANA_number_refls_outliers 17605
_STOE_evaluation_LANA_number_refls_total 67218
_STOE_evaluation_LANA_number_refls_unique 12535
_STOE_evaluation_LANA_number_refls_written 49613
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.7   12.3   18.9   25.5   32.1   38.7   45.3   51.9   58.5
#----------------------------------------------------------------------------
<Resolution>    5.64   3.19   2.13   1.60   1.28   1.07   0.92   0.81   0.75
N(total)         597   2286   4808   6857  10323  12377  14076  13192   2702
<Redundancy>     6.6    6.4    6.3    5.2    5.2    4.5    4.0    3.1    1.6
Complet. [%%]   100.0  100.0   99.6   99.6   99.7   99.9   99.9   98.4   45.7
<I/sigma>      161.1  124.2   88.2   64.1   43.0   30.4   20.6   14.9   12.5
R(int)         0.049  0.025  0.021  0.022  0.022  0.024  0.028  0.032  0.045
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP203
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '15.5 h'
_STOE_measurement_total_frame_number 931
_STOE_measurement_total_run_number 17
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_fkp181
_database_code_depnum_ccdc_archive 'CCDC 2264860'
loop_
_audit_author_name
_audit_author_address
'David Frick'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Ag Cl2 N2 P2 Zn'
_chemical_formula_sum            'C41 H35 Ag Cl2 N2 P2 Zn'
_chemical_formula_weight         861.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   25.5385(11)
_cell_length_b                   19.9358(6)
_cell_length_c                   15.2535(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.974(4)
_cell_angle_gamma                90
_cell_volume                     7536.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    67587
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.4934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 1 9 0.3896
9 -30 -10 0.1150
3 30 13 0.1464
-30 -3 -17 0.4573
-15 30 14 0.2349
-29 0 30 0.6057
-3 -5 -30 0.5272

_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.341
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
 782 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14265
_reflns_number_total             20012
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         20012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+46.4046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C72(H72), C8(H8), C13(H13), C82(H82), C10(H10), C76(H76), C80(H80),
 C11(H11), C9(H9), C56(H56), C65(H65), C55(H55), C54(H54), C40(H40), C37(H37),
 C79(H79), C63(H63), C19(H19), C2(H2), C57(H57), C43(H43), C17(H17), C20(H20),
 C81(H81), C39(H39), C74(H74), C61(H61), C73(H73), C62(H62), C58(H58), C35(H35),
  C70(H70), C14(H14), C48(H48), C15(H15), C75(H75), C38(H38), C67(H67),
 C23(H23), C52(H52), C29(H29), C69(H69), C16(H16), C50(H50), C22(H22), C49(H49),
  C31(H31), C51(H51), C32(H32), C25(H25), C27(H27), C26(H26), C28(H28),
 C21(H21), C33(H33), C68(H68), C34(H34)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C4(H4A,H4B,H4C), C45(H45A,H45B,H45C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.61744(2) 0.66436(2) 0.36631(2) 0.02061(8) Uani 1 1 d . . . . .
Ag1 Ag 0.87623(2) 0.33987(2) 0.62558(2) 0.02200(8) Uani 1 1 d . . . . .
Zn2 Zn 0.62116(2) 0.58281(3) 0.19891(3) 0.01976(11) Uani 1 1 d . . . . .
Zn1 Zn 0.86530(2) 0.41406(3) 0.79845(4) 0.02316(12) Uani 1 1 d . . . . .
Cl3 Cl 0.63302(5) 0.53194(6) 0.33695(7) 0.0234(2) Uani 1 1 d . . . . .
Cl2 Cl 0.89438(5) 0.46916(6) 0.68823(9) 0.0292(3) Uani 1 1 d . . . . .
P2 P 0.78517(5) 0.34854(6) 0.53674(8) 0.0199(2) Uani 1 1 d . . . . .
P4 P 0.51998(4) 0.65897(6) 0.34955(8) 0.0189(2) Uani 1 1 d . . . . .
P3 P 0.71070(5) 0.70263(6) 0.39898(8) 0.0195(2) Uani 1 1 d . . . . .
P1 P 0.96680(5) 0.29946(6) 0.68277(9) 0.0231(2) Uani 1 1 d . . . . .
Cl4 Cl 0.63340(6) 0.50585(7) 0.10113(8) 0.0317(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85986(6) 0.47456(7) 0.91762(10) 0.0409(3) Uani 1 1 d . . . . .
N2 N 0.79810(15) 0.36367(19) 0.7382(3) 0.0205(8) Uani 1 1 d . . . . .
N4 N 0.66417(15) 0.6675(2) 0.2003(3) 0.0217(8) Uani 1 1 d . . . . .
N3 N 0.55142(15) 0.6331(2) 0.1744(3) 0.0219(8) Uani 1 1 d . . . . .
N1 N 0.90905(15) 0.3297(2) 0.8280(3) 0.0242(8) Uani 1 1 d . . . . .
C7 C 0.74416(17) 0.4017(2) 0.5908(3) 0.0212(9) Uani 1 1 d . . . . .
C6 C 0.75548(17) 0.4028(2) 0.6856(3) 0.0208(9) Uani 1 1 d . . . . .
C59 C 0.48530(17) 0.6031(2) 0.2589(3) 0.0195(9) Uani 1 1 d . . . . .
C77 C 0.74771(17) 0.6713(2) 0.3194(3) 0.0194(9) Uani 1 1 d . . . . .
C60 C 0.50548(17) 0.5966(2) 0.1817(3) 0.0202(9) Uani 1 1 d . . . . .
C41 C 0.99815(18) 0.3298(2) 0.7957(3) 0.0220(9) Uani 1 1 d . . . . .
C36 C 0.96524(18) 0.3408(2) 0.8564(3) 0.0225(9) Uani 1 1 d . . . . .
C53 C 0.50328(18) 0.6253(2) 0.4505(3) 0.0200(9) Uani 1 1 d . . . . .
C78 C 0.72042(18) 0.6589(2) 0.2308(3) 0.0197(9) Uani 1 1 d . . . . .
C64 C 0.43914(19) 0.5668(2) 0.2629(3) 0.0241(10) Uani 1 1 d . . . . .
H64 H 0.424577 0.571231 0.314382 0.029 Uiso 1 1 calc R U . . .
C47 C 0.48333(18) 0.7377(2) 0.3294(3) 0.0220(9) Uani 1 1 d . . . . .
C18 C 0.78003(19) 0.3888(2) 0.4284(3) 0.0235(10) Uani 1 1 d . . . . .
C72 C 0.7558(2) 0.6112(3) 0.5308(3) 0.0271(10) Uani 1 1 d . . . . .
H72 H 0.732482 0.580475 0.492626 0.033 Uiso 1 1 calc R U . . .
C8 C 0.70378(18) 0.4432(2) 0.5416(3) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.695488 0.442043 0.477470 0.027 Uiso 1 1 calc R U . . .
C30 C 0.97290(19) 0.2087(3) 0.6882(3) 0.0270(10) Uani 1 1 d . . . . .
C13 C 0.7768(2) 0.2131(2) 0.5004(3) 0.0280(11) Uani 1 1 d . . . . .
H13 H 0.814487 0.215986 0.504966 0.034 Uiso 1 1 calc R U . . .
C71 C 0.75581(17) 0.6783(2) 0.5061(3) 0.0198(9) Uani 1 1 d . . . . .
C82 C 0.80306(18) 0.6580(2) 0.3468(3) 0.0232(9) Uani 1 1 d . . . . .
H82 H 0.821795 0.666891 0.407478 0.028 Uiso 1 1 calc R U . . .
C66 C 0.7178(2) 0.7932(2) 0.3973(3) 0.0236(9) Uani 1 1 d . . . . .
C10 C 0.6884(2) 0.4886(3) 0.6779(4) 0.0280(11) Uani 1 1 d . . . . .
H10 H 0.669898 0.519014 0.707808 0.034 Uiso 1 1 calc R U . . .
C76 C 0.78988(19) 0.7231(2) 0.5626(3) 0.0251(10) Uani 1 1 d . . . . .
H76 H 0.790476 0.769021 0.546020 0.030 Uiso 1 1 calc R U . . .
C80 C 0.8035(2) 0.6194(3) 0.2001(4) 0.0274(10) Uani 1 1 d . . . . .
H80 H 0.822644 0.601642 0.159086 0.033 Uiso 1 1 calc R U . . .
C42 C 0.64275(19) 0.7241(2) 0.1619(3) 0.0239(10) Uani 1 1 d . . . . .
C11 C 0.72775(19) 0.4473(3) 0.7278(3) 0.0257(10) Uani 1 1 d . . . . .
H11 H 0.735994 0.449343 0.791853 0.031 Uiso 1 1 calc R U . . .
C9 C 0.67562(18) 0.4861(3) 0.5846(3) 0.0260(10) Uani 1 1 d . . . . .
H9 H 0.647724 0.513696 0.550304 0.031 Uiso 1 1 calc R U . . .
C56 C 0.4856(2) 0.5700(3) 0.6084(4) 0.0312(11) Uani 1 1 d . . . . .
H56 H 0.479651 0.550973 0.662274 0.037 Uiso 1 1 calc R U . . .
C24 C 1.01149(18) 0.3280(3) 0.6140(3) 0.0271(10) Uani 1 1 d . . . . .
C65 C 0.6799(2) 0.8313(3) 0.4271(3) 0.0261(10) Uani 1 1 d . . . . .
H65 H 0.649612 0.810376 0.441541 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4441(2) 0.6027(3) 0.5482(3) 0.0269(10) Uani 1 1 d . . . . .
H55 H 0.409513 0.605935 0.560698 0.032 Uiso 1 1 calc R U . . .
C54 C 0.45295(18) 0.6305(2) 0.4699(3) 0.0229(9) Uani 1 1 d . . . . .
H54 H 0.424485 0.653213 0.429129 0.027 Uiso 1 1 calc R U . . .
C40 C 1.05299(19) 0.3453(3) 0.8235(4) 0.0302(11) Uani 1 1 d . . . . .
H40 H 1.075920 0.337243 0.784016 0.036 Uiso 1 1 calc R U . . .
C37 C 0.98716(19) 0.3690(3) 0.9399(3) 0.0273(10) Uani 1 1 d . . . . .
H37 H 0.964832 0.377458 0.980322 0.033 Uiso 1 1 calc R U . . .
C79 C 0.74900(19) 0.6316(3) 0.1711(3) 0.0257(10) Uani 1 1 d . . . . .
H79 H 0.730640 0.621580 0.110583 0.031 Uiso 1 1 calc R U . . .
C63 C 0.4146(2) 0.5251(3) 0.1941(3) 0.0283(11) Uani 1 1 d . . . . .
H63 H 0.382761 0.501579 0.197495 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7352(2) 0.3816(3) 0.3563(3) 0.0278(11) Uani 1 1 d . . . . .
H19 H 0.705994 0.353971 0.362427 0.033 Uiso 1 1 calc R U . . .
C12 C 0.74801(18) 0.2705(2) 0.5115(3) 0.0243(10) Uani 1 1 d . . . . .
C2 C 0.83066(19) 0.2600(3) 0.8110(3) 0.0269(10) Uani 1 1 d . . . . .
H2 H 0.819201 0.217005 0.825900 0.032 Uiso 1 1 calc R U . . .
C57 C 0.5359(2) 0.5655(3) 0.5894(4) 0.0350(12) Uani 1 1 d . . . . .
H57 H 0.564595 0.543391 0.630513 0.042 Uiso 1 1 calc R U . . .
C1 C 0.88606(19) 0.2718(2) 0.8395(3) 0.0243(10) Uani 1 1 d . . . . .
C43 C 0.5876(2) 0.7341(3) 0.1278(4) 0.0306(11) Uani 1 1 d . . . . .
H43 H 0.577794 0.774867 0.095770 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6927(2) 0.2652(3) 0.5053(4) 0.0361(13) Uani 1 1 d . . . . .
H17 H 0.672427 0.303936 0.512312 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7330(2) 0.4145(3) 0.2751(4) 0.0351(12) Uani 1 1 d . . . . .
H20 H 0.701872 0.410611 0.226627 0.042 Uiso 1 1 calc R U . . .
C81 C 0.83064(19) 0.6326(3) 0.2878(3) 0.0275(10) Uani 1 1 d . . . . .
H81 H 0.868268 0.624044 0.307296 0.033 Uiso 1 1 calc R U . . .
C39 C 1.0742(2) 0.3724(3) 0.9084(4) 0.0369(13) Uani 1 1 d . . . . .
H39 H 1.111668 0.382138 0.927205 0.044 Uiso 1 1 calc R U . . .
C74 C 0.8232(2) 0.6340(3) 0.6655(4) 0.0314(11) Uani 1 1 d . . . . .
H74 H 0.846985 0.618686 0.719749 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4809(2) 0.5528(3) 0.1139(3) 0.0294(11) Uani 1 1 d . . . . .
H61 H 0.495354 0.547369 0.062448 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6786(2) 0.7826(3) 0.1546(4) 0.0314(12) Uani 1 1 d . . . . .
H46A H 0.665018 0.805154 0.096527 0.047 Uiso 1 1 calc R U . . .
H46B H 0.715422 0.766496 0.158718 0.047 Uiso 1 1 calc R U . . .
H46C H 0.678893 0.814209 0.203917 0.047 Uiso 1 1 calc R U . . .
C4 C 0.73269(19) 0.2740(3) 0.7431(4) 0.0315(12) Uani 1 1 d . . . . .
H4A H 0.718151 0.277798 0.796773 0.047 Uiso 1 1 calc R U . . .
H4B H 0.733337 0.226706 0.725844 0.047 Uiso 1 1 calc R U . . .
H4C H 0.709838 0.299360 0.693258 0.047 Uiso 1 1 calc R U . . .
C73 C 0.7897(2) 0.5889(3) 0.6107(4) 0.0319(11) Uani 1 1 d . . . . .
H73 H 0.789765 0.542965 0.627466 0.038 Uiso 1 1 calc R U . . .
C62 C 0.4358(2) 0.5171(3) 0.1199(3) 0.0299(11) Uani 1 1 d . . . . .
H62 H 0.419351 0.487069 0.072961 0.036 Uiso 1 1 calc R U . . .
C58 C 0.5445(2) 0.5928(2) 0.5113(3) 0.0273(10) Uani 1 1 d . . . . .
H58 H 0.579075 0.589310 0.498957 0.033 Uiso 1 1 calc R U . . .
C3 C 0.78950(19) 0.3020(2) 0.7639(3) 0.0250(10) Uani 1 1 d . . . . .
C44 C 0.5452(2) 0.6927(3) 0.1343(3) 0.0276(11) Uani 1 1 d . . . . .
C35 C 0.9295(2) 0.1704(3) 0.6443(4) 0.0349(12) Uani 1 1 d . . . . .
H35 H 0.896995 0.191645 0.613379 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4888(2) 0.7186(3) 0.0937(4) 0.0396(14) Uani 1 1 d . . . . .
H45A H 0.490786 0.764962 0.073526 0.059 Uiso 1 1 calc R U . . .
H45B H 0.467543 0.716952 0.139255 0.059 Uiso 1 1 calc R U . . .
H45C H 0.471514 0.690529 0.042001 0.059 Uiso 1 1 calc R U . . .
C70 C 0.6870(3) 0.9010(3) 0.4354(4) 0.0384(14) Uani 1 1 d . . . . .
H70 H 0.661644 0.927473 0.456600 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9206(2) 0.2155(3) 0.8868(4) 0.0322(12) Uani 1 1 d . . . . .
H5A H 0.953726 0.212918 0.865326 0.048 Uiso 1 1 calc R U . . .
H5B H 0.900754 0.173139 0.873861 0.048 Uiso 1 1 calc R U . . .
H5C H 0.929783 0.223693 0.952060 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7508(2) 0.1516(3) 0.4827(4) 0.0415(14) Uani 1 1 d . . . . .
H14 H 0.770405 0.112748 0.473645 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4287(2) 0.7416(3) 0.2875(4) 0.0362(13) Uani 1 1 d . . . . .
H48 H 0.409001 0.702017 0.266110 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6962(3) 0.1474(3) 0.4785(5) 0.0494(17) Uani 1 1 d . . . . .
H15 H 0.678594 0.105129 0.468297 0.059 Uiso 1 1 calc R U . . .
C75 C 0.8230(2) 0.7006(3) 0.6431(4) 0.0305(11) Uani 1 1 d . . . . .
H75 H 0.845426 0.731284 0.682769 0.037 Uiso 1 1 calc R U . . .
C38 C 1.0413(2) 0.3849(3) 0.9650(4) 0.0337(12) Uani 1 1 d . . . . .
H38 H 1.055833 0.404872 1.022306 0.040 Uiso 1 1 calc R U . . .
C67 C 0.7608(2) 0.8243(3) 0.3738(4) 0.0351(12) Uani 1 1 d . . . . .
H67 H 0.786156 0.798238 0.352229 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8229(2) 0.4277(3) 0.4174(4) 0.0369(13) Uani 1 1 d . . . . .
H23 H 0.853899 0.432673 0.465903 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5112(2) 0.7960(3) 0.3583(4) 0.0377(13) Uani 1 1 d . . . . .
H52 H 0.548885 0.794494 0.385130 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0393(2) 0.2846(3) 0.5706(4) 0.0357(13) Uani 1 1 d . . . . .
H29 H 1.038406 0.237760 0.581309 0.043 Uiso 1 1 calc R U . . .
C69 C 0.7300(3) 0.9307(3) 0.4133(4) 0.0436(15) Uani 1 1 d . . . . .
H69 H 0.734615 0.977847 0.419878 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6673(2) 0.2036(3) 0.4889(5) 0.0471(16) Uani 1 1 d . . . . .
H16 H 0.629665 0.200128 0.484733 0.057 Uiso 1 1 calc R U . . .
C50 C 0.4307(3) 0.8607(3) 0.3083(5) 0.0453(15) Uani 1 1 d . . . . .
H50 H 0.412611 0.902677 0.302115 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8206(3) 0.4594(3) 0.3354(5) 0.0491(16) Uani 1 1 d . . . . .
H22 H 0.850141 0.485900 0.327811 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4029(2) 0.8036(3) 0.2770(5) 0.0432(15) Uani 1 1 d . . . . .
H49 H 0.365684 0.806232 0.247726 0.052 Uiso 1 1 calc R U . . .
C31 C 1.0193(2) 0.1773(3) 0.7370(5) 0.0443(15) Uani 1 1 d . . . . .
H31 H 1.048736 0.203228 0.769989 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4839(3) 0.8572(3) 0.3481(5) 0.0524(18) Uani 1 1 d . . . . .
H51 H 0.503104 0.897119 0.369523 0.063 Uiso 1 1 calc R U . . .
C32 C 1.0223(3) 0.1085(3) 0.7373(5) 0.0499(17) Uani 1 1 d . . . . .
H32 H 1.054446 0.087069 0.769721 0.060 Uiso 1 1 calc R U . . .
C25 C 1.0136(2) 0.3965(3) 0.5982(4) 0.0388(14) Uani 1 1 d . . . . .
H25 H 0.994874 0.426994 0.627630 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0708(2) 0.3762(4) 0.4961(4) 0.0526(19) Uani 1 1 d . . . . .
H27 H 1.091049 0.392908 0.456061 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0431(2) 0.4202(4) 0.5396(5) 0.0487(17) Uani 1 1 d . . . . .
H26 H 1.044464 0.467069 0.528859 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0688(2) 0.3093(4) 0.5112(4) 0.0492(18) Uani 1 1 d . . . . .
H28 H 1.087444 0.279116 0.481296 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7755(3) 0.4524(3) 0.2651(4) 0.0493(16) Uani 1 1 d . . . . .
H21 H 0.774077 0.474241 0.209217 0.059 Uiso 1 1 calc R U . . .
C33 C 0.9797(3) 0.0700(3) 0.6915(5) 0.0476(16) Uani 1 1 d . . . . .
H33 H 0.982359 0.022465 0.691841 0.057 Uiso 1 1 calc R U . . .
C68 C 0.7672(3) 0.8935(3) 0.3814(4) 0.0451(15) Uani 1 1 d . . . . .
H68 H 0.796738 0.914837 0.365003 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9331(3) 0.1010(3) 0.6452(4) 0.0443(15) Uani 1 1 d . . . . .
H34 H 0.903387 0.074895 0.613773 0.053 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
Ag2 P4 2.4422(11) . ?
Ag2 P3 2.4352(12) . ?
Ag1 P2 2.3984(12) . ?
Ag1 P1 2.4054(12) . ?
Zn2 Cl3 2.2905(12) . ?
Zn2 Cl4 2.2139(14) . ?
Zn2 N4 2.011(4) . ?
Zn2 N3 1.999(4) . ?
Zn1 Cl2 2.2776(14) . ?
Zn1 Cl1 2.2138(15) . ?
Zn1 N2 2.009(4) . ?
Zn1 N1 2.009(4) . ?
P2 C7 1.822(5) . ?
P2 C18 1.813(5) . ?
P2 C12 1.814(5) . ?
P4 C59 1.829(5) . ?
P4 C53 1.823(5) . ?
P4 C47 1.815(5) . ?
P3 C77 1.820(5) . ?
P3 C71 1.823(5) . ?
P3 C66 1.815(5) . ?
P1 C41 1.819(5) . ?
P1 C30 1.817(5) . ?
P1 C24 1.818(5) . ?
N2 C6 1.419(6) . ?
N2 C3 1.325(6) . ?
N4 C78 1.409(6) . ?
N4 C42 1.327(6) . ?
N3 C60 1.407(6) . ?
N3 C44 1.328(6) . ?
N1 C36 1.413(6) . ?
N1 C1 1.326(6) . ?
C7 C6 1.404(7) . ?
C7 C8 1.392(6) . ?
C6 C11 1.387(7) . ?
C59 C60 1.400(6) . ?
C59 C64 1.397(6) . ?
C77 C78 1.385(6) . ?
C77 C82 1.399(6) . ?
C60 C61 1.383(7) . ?
C41 C36 1.410(7) . ?
C41 C40 1.396(6) . ?
C36 C37 1.382(7) . ?
C53 C54 1.390(6) . ?
C53 C58 1.384(6) . ?
C78 C79 1.406(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.367(7) . ?
C47 C48 1.389(7) . ?
C47 C52 1.380(7) . ?
C18 C19 1.391(6) . ?
C18 C23 1.384(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.388(7) . ?
C72 C73 1.388(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(7) . ?
C30 C35 1.378(7) . ?
C30 C31 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(7) . ?
C13 C14 1.389(7) . ?
C71 C76 1.392(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.368(7) . ?
C66 C65 1.390(7) . ?
C66 C67 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(7) . ?
C10 C9 1.382(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.387(7) . ?
C80 H80 0.9500 . ?
C80 C79 1.378(7) . ?
C80 C81 1.375(7) . ?
C42 C43 1.393(7) . ?
C42 C46 1.504(7) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.385(7) . ?
C56 C57 1.387(7) . ?
C24 C29 1.385(7) . ?
C24 C25 1.390(8) . ?
C65 H65 0.9500 . ?
C65 C70 1.403(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.384(7) . ?
C54 H54 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.386(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(7) . ?
C79 H79 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(7) . ?
C12 C17 1.398(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.396(7) . ?
C2 C3 1.399(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(7) . ?
C1 C5 1.500(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(9) . ?
C81 H81 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.366(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.376(7) . ?
C74 C75 1.370(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.515(6) . ?
C73 H73 0.9500 . ?
C62 H62 0.9500 . ?
C58 H58 0.9500 . ?
C44 C45 1.515(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C69 1.362(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(9) . ?
C75 H75 0.9500 . ?
C38 H38 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.390(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.396(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.401(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.383(9) . ?
C16 H16 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.364(9) . ?
C50 C51 1.350(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.378(9) . ?
C49 H49 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.378(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(10) . ?
C27 C28 1.356(11) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.374(9) . ?
C68 H68 0.9500 . ?
C34 H34 0.9500 . ?

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
P3 Ag2 P4 163.12(4) . . ?
P2 Ag1 P1 160.97(4) . . ?
Cl4 Zn2 Cl3 107.68(5) . . ?
N4 Zn2 Cl3 114.28(12) . . ?
N4 Zn2 Cl4 115.04(12) . . ?
N3 Zn2 Cl3 107.93(11) . . ?
N3 Zn2 Cl4 119.06(12) . . ?
N3 Zn2 N4 92.35(16) . . ?
Cl1 Zn1 Cl2 116.08(6) . . ?
N2 Zn1 Cl2 107.36(12) . . ?
N2 Zn1 Cl1 115.58(12) . . ?
N1 Zn1 Cl2 107.83(12) . . ?
N1 Zn1 Cl1 114.45(13) . . ?
N1 Zn1 N2 92.94(16) . . ?
C7 P2 Ag1 111.78(15) . . ?
C18 P2 Ag1 113.18(16) . . ?
C18 P2 C7 103.4(2) . . ?
C18 P2 C12 105.5(2) . . ?
C12 P2 Ag1 116.36(15) . . ?
C12 P2 C7 105.5(2) . . ?
C59 P4 Ag2 113.64(15) . . ?
C53 P4 Ag2 111.61(15) . . ?
C53 P4 C59 104.2(2) . . ?
C47 P4 Ag2 116.79(15) . . ?
C47 P4 C59 105.2(2) . . ?
C47 P4 C53 104.2(2) . . ?
C77 P3 Ag2 113.31(15) . . ?
C77 P3 C71 100.9(2) . . ?
C71 P3 Ag2 118.37(15) . . ?
C66 P3 Ag2 113.87(16) . . ?
C66 P3 C77 105.2(2) . . ?
C66 P3 C71 103.5(2) . . ?
C41 P1 Ag1 113.38(15) . . ?
C30 P1 Ag1 114.49(16) . . ?
C30 P1 C41 106.0(2) . . ?
C30 P1 C24 106.2(2) . . ?
C24 P1 Ag1 111.63(16) . . ?
C24 P1 C41 104.4(2) . . ?
C6 N2 Zn1 116.0(3) . . ?
C3 N2 Zn1 120.9(3) . . ?
C3 N2 C6 121.2(4) . . ?
C78 N4 Zn2 114.3(3) . . ?
C42 N4 Zn2 122.9(3) . . ?
C42 N4 C78 121.9(4) . . ?
C60 N3 Zn2 116.7(3) . . ?
C44 N3 Zn2 122.5(3) . . ?
C44 N3 C60 119.3(4) . . ?
C36 N1 Zn1 114.0(3) . . ?
C1 N1 Zn1 121.2(3) . . ?
C1 N1 C36 123.1(4) . . ?
C6 C7 P2 118.5(3) . . ?
C8 C7 P2 122.3(4) . . ?
C8 C7 C6 119.2(4) . . ?
C7 C6 N2 120.9(4) . . ?
C11 C6 N2 119.8(4) . . ?
C11 C6 C7 119.1(4) . . ?
C60 C59 P4 118.8(3) . . ?
C64 C59 P4 122.8(4) . . ?
C64 C59 C60 118.4(4) . . ?
C78 C77 P3 119.5(3) . . ?
C78 C77 C82 119.5(4) . . ?
C82 C77 P3 121.0(3) . . ?
C59 C60 N3 120.2(4) . . ?
C61 C60 N3 120.2(4) . . ?
C61 C60 C59 119.7(4) . . ?
C36 C41 P1 118.5(3) . . ?
C40 C41 P1 122.8(4) . . ?
C40 C41 C36 118.6(4) . . ?
C41 C36 N1 119.8(4) . . ?
C37 C36 N1 120.1(4) . . ?
C37 C36 C41 119.7(4) . . ?
C54 C53 P4 124.7(4) . . ?
C58 C53 P4 116.3(4) . . ?
C58 C53 C54 119.0(4) . . ?
C77 C78 N4 122.1(4) . . ?
C77 C78 C79 118.9(4) . . ?
C79 C78 N4 118.7(4) . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 H64 119.4 . . ?
C48 C47 P4 123.1(4) . . ?
C52 C47 P4 118.0(4) . . ?
C52 C47 C48 118.9(5) . . ?
C19 C18 P2 122.7(4) . . ?
C23 C18 P2 118.3(4) . . ?
C23 C18 C19 119.0(5) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C73 C72 C71 120.5(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C35 C30 P1 118.6(4) . . ?
C35 C30 C31 119.6(5) . . ?
C31 C30 P1 121.8(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.5(5) . . ?
C72 C71 P3 117.3(4) . . ?
C72 C71 C76 119.4(4) . . ?
C76 C71 P3 123.3(4) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 C77 121.1(4) . . ?
C81 C82 H82 119.4 . . ?
C65 C66 P3 117.3(4) . . ?
C67 C66 P3 122.6(4) . . ?
C67 C66 C65 119.9(5) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C71 C76 H76 120.1 . . ?
C75 C76 C71 119.7(5) . . ?
C75 C76 H76 120.1 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C81 C80 C79 120.8(5) . . ?
N4 C42 C43 124.0(4) . . ?
N4 C42 C46 119.9(4) . . ?
C43 C42 C46 116.1(4) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(5) . . ?
C57 C56 H56 120.3 . . ?
C29 C24 P1 123.1(4) . . ?
C29 C24 C25 119.0(5) . . ?
C25 C24 P1 117.6(4) . . ?
C66 C65 H65 120.5 . . ?
C66 C65 C70 119.1(5) . . ?
C70 C65 H65 120.5 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(5) . . ?
C80 C79 H79 119.9 . . ?
C64 C63 H63 119.9 . . ?
C64 C63 C62 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C13 C12 P2 117.8(4) . . ?
C13 C12 C17 118.9(5) . . ?
C17 C12 P2 123.3(4) . . ?
C1 C2 H2 115.2 . . ?
C1 C2 C3 129.6(5) . . ?
C3 C2 H2 115.2 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(5) . . ?
C58 C57 H57 119.8 . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 C5 119.2(4) . . ?
C2 C1 C5 117.1(4) . . ?
C42 C43 H43 115.7 . . ?
C44 C43 C42 128.7(5) . . ?
C44 C43 H43 115.7 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C82 C81 C80 119.5(4) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C75 C74 C73 121.1(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(5) . . ?
C74 C73 H73 120.4 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 C63 119.8(5) . . ?
C61 C62 H62 120.1 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
N2 C3 C2 123.4(4) . . ?
N2 C3 C4 119.9(4) . . ?
C2 C3 C4 116.7(4) . . ?
N3 C44 C43 123.9(4) . . ?
N3 C44 C45 119.3(4) . . ?
C43 C44 C45 116.8(4) . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C65 C70 H70 119.9 . . ?
C69 C70 C65 120.1(5) . . ?
C69 C70 H70 119.9 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0(5) . . ?
C74 C75 H75 120.0 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.7(5) . . ?
C68 C67 H67 119.7 . . ?
C18 C23 H23 119.9 . . ?
C18 C23 C22 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C47 C52 H52 120.1 . . ?
C47 C52 C51 119.7(5) . . ?
C51 C52 H52 120.1 . . ?
C24 C29 H29 119.7 . . ?
C24 C29 C28 120.5(6) . . ?
C28 C29 H29 119.7 . . ?
C70 C69 H69 119.4 . . ?
C70 C69 C68 121.2(5) . . ?
C68 C69 H69 119.4 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.8(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.0 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(5) . . ?
C50 C49 H49 119.7 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(6) . . ?
C32 C31 H31 120.3 . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.1(6) . . ?
C50 C51 H51 119.4 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(6) . . ?
C33 C32 H32 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(6) . . ?
C25 C26 C27 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28 119.9 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.9(6) . . ?
C69 C68 H68 120.6 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 119.9 . . ?

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
Ag2 P4 C59 C60 -32.8(4) . . . . ?
Ag2 P4 C59 C64 147.6(3) . . . . ?
Ag2 P4 C53 C54 164.3(4) . . . . ?
Ag2 P4 C53 C58 -15.4(4) . . . . ?
Ag2 P4 C47 C48 156.2(4) . . . . ?
Ag2 P4 C47 C52 -24.7(5) . . . . ?
Ag2 P3 C77 C78 30.7(4) . . . . ?
Ag2 P3 C77 C82 -147.8(3) . . . . ?
Ag2 P3 C71 C72 47.6(4) . . . . ?
Ag2 P3 C71 C76 -133.0(4) . . . . ?
Ag2 P3 C66 C65 34.3(4) . . . . ?
Ag2 P3 C66 C67 -150.3(4) . . . . ?
Ag1 P2 C7 C6 -32.5(4) . . . . ?
Ag1 P2 C7 C8 144.6(3) . . . . ?
Ag1 P2 C18 C19 160.1(4) . . . . ?
Ag1 P2 C18 C23 -19.1(5) . . . . ?
Ag1 P2 C12 C13 -32.9(5) . . . . ?
Ag1 P2 C12 C17 145.3(4) . . . . ?
Ag1 P1 C41 C36 32.9(4) . . . . ?
Ag1 P1 C41 C40 -144.4(4) . . . . ?
Ag1 P1 C30 C35 12.7(5) . . . . ?
Ag1 P1 C30 C31 -165.7(4) . . . . ?
Ag1 P1 C24 C29 -120.4(4) . . . . ?
Ag1 P1 C24 C25 53.6(4) . . . . ?
Zn2 N4 C78 C77 -96.4(5) . . . . ?
Zn2 N4 C78 C79 78.3(5) . . . . ?
Zn2 N4 C42 C43 9.2(7) . . . . ?
Zn2 N4 C42 C46 -171.7(4) . . . . ?
Zn2 N3 C60 C59 101.7(4) . . . . ?
Zn2 N3 C60 C61 -76.6(5) . . . . ?
Zn2 N3 C44 C43 -18.5(7) . . . . ?
Zn2 N3 C44 C45 162.4(4) . . . . ?
Zn1 N2 C6 C7 104.6(4) . . . . ?
Zn1 N2 C6 C11 -69.4(5) . . . . ?
Zn1 N2 C3 C2 -20.8(7) . . . . ?
Zn1 N2 C3 C4 158.7(4) . . . . ?
Zn1 N1 C36 C41 -102.3(4) . . . . ?
Zn1 N1 C36 C37 70.9(5) . . . . ?
Zn1 N1 C1 C2 16.6(7) . . . . ?
Zn1 N1 C1 C5 -162.4(4) . . . . ?
P2 C7 C6 N2 0.4(6) . . . . ?
P2 C7 C6 C11 174.5(4) . . . . ?
P2 C7 C8 C9 -175.9(4) . . . . ?
P2 C18 C19 C20 178.9(4) . . . . ?
P2 C18 C23 C22 179.9(5) . . . . ?
P2 C12 C17 C16 -177.8(5) . . . . ?
P4 C59 C60 N3 -0.5(6) . . . . ?
P4 C59 C60 C61 177.8(4) . . . . ?
P4 C59 C64 C63 -179.5(4) . . . . ?
P4 C53 C54 C55 179.5(4) . . . . ?
P4 C53 C58 C57 -179.8(4) . . . . ?
P4 C47 C48 C49 177.9(5) . . . . ?
P4 C47 C52 C51 -176.8(5) . . . . ?
P3 C77 C78 N4 -2.2(6) . . . . ?
P3 C77 C78 C79 -177.0(4) . . . . ?
P3 C77 C82 C81 178.0(4) . . . . ?
P3 C71 C76 C75 179.9(4) . . . . ?
P3 C66 C65 C70 173.6(4) . . . . ?
P3 C66 C67 C68 -174.0(5) . . . . ?
P1 C41 C36 N1 -1.5(6) . . . . ?
P1 C41 C36 C37 -174.8(4) . . . . ?
P1 C41 C40 C39 175.8(4) . . . . ?
P1 C30 C35 C34 178.5(5) . . . . ?
P1 C30 C31 C32 -178.5(5) . . . . ?
P1 C24 C29 C28 173.4(4) . . . . ?
P1 C24 C25 C26 -174.0(4) . . . . ?
N2 C6 C11 C10 176.2(4) . . . . ?
N4 C78 C79 C80 -176.7(4) . . . . ?
N4 C42 C43 C44 7.1(9) . . . . ?
N3 C60 C61 C62 -179.6(5) . . . . ?
N1 C36 C37 C38 -174.8(5) . . . . ?
C7 P2 C18 C19 -78.8(4) . . . . ?
C7 P2 C18 C23 102.0(4) . . . . ?
C7 P2 C12 C13 -157.4(4) . . . . ?
C7 P2 C12 C17 20.8(5) . . . . ?
C7 C6 C11 C10 2.0(7) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C6 N2 C3 C2 175.9(5) . . . . ?
C6 N2 C3 C4 -4.6(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C59 P4 C53 C54 -72.7(4) . . . . ?
C59 P4 C53 C58 107.7(4) . . . . ?
C59 P4 C47 C48 29.2(5) . . . . ?
C59 P4 C47 C52 -151.7(4) . . . . ?
C59 C60 C61 C62 2.1(8) . . . . ?
C59 C64 C63 C62 1.3(8) . . . . ?
C77 P3 C71 C72 -76.6(4) . . . . ?
C77 P3 C71 C76 102.8(4) . . . . ?
C77 P3 C66 C65 158.9(4) . . . . ?
C77 P3 C66 C67 -25.6(5) . . . . ?
C77 C78 C79 C80 -1.8(7) . . . . ?
C77 C82 C81 C80 -0.4(8) . . . . ?
C60 N3 C44 C43 176.4(5) . . . . ?
C60 N3 C44 C45 -2.7(7) . . . . ?
C60 C59 C64 C63 1.0(7) . . . . ?
C60 C61 C62 C63 0.3(8) . . . . ?
C41 P1 C30 C35 138.4(4) . . . . ?
C41 P1 C30 C31 -39.9(5) . . . . ?
C41 P1 C24 C29 116.8(4) . . . . ?
C41 P1 C24 C25 -69.2(4) . . . . ?
C41 C36 C37 C38 -1.5(8) . . . . ?
C41 C40 C39 C38 -0.9(9) . . . . ?
C36 N1 C1 C2 -179.5(5) . . . . ?
C36 N1 C1 C5 1.6(7) . . . . ?
C36 C41 C40 C39 -1.4(8) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C53 P4 C59 C60 -154.5(4) . . . . ?
C53 P4 C59 C64 26.0(4) . . . . ?
C53 P4 C47 C48 -80.1(5) . . . . ?
C53 P4 C47 C52 98.9(5) . . . . ?
C78 N4 C42 C43 177.5(5) . . . . ?
C78 N4 C42 C46 -3.4(7) . . . . ?
C78 C77 C82 C81 -0.5(7) . . . . ?
C64 C59 C60 N3 179.0(4) . . . . ?
C64 C59 C60 C61 -2.7(7) . . . . ?
C64 C63 C62 C61 -2.0(8) . . . . ?
C47 P4 C59 C60 96.1(4) . . . . ?
C47 P4 C59 C64 -83.4(4) . . . . ?
C47 P4 C53 C54 37.4(5) . . . . ?
C47 P4 C53 C58 -142.3(4) . . . . ?
C47 C48 C49 C50 -0.7(10) . . . . ?
C47 C52 C51 C50 -1.6(11) . . . . ?
C18 P2 C7 C6 -154.6(4) . . . . ?
C18 P2 C7 C8 22.5(4) . . . . ?
C18 P2 C12 C13 93.5(4) . . . . ?
C18 P2 C12 C17 -88.2(5) . . . . ?
C18 C19 C20 C21 2.0(8) . . . . ?
C18 C23 C22 C21 0.3(10) . . . . ?
C72 C71 C76 C75 -0.7(7) . . . . ?
C8 C7 C6 N2 -176.9(4) . . . . ?
C8 C7 C6 C11 -2.8(7) . . . . ?
C30 P1 C41 C36 -93.5(4) . . . . ?
C30 P1 C41 C40 89.2(5) . . . . ?
C30 P1 C24 C29 5.0(5) . . . . ?
C30 P1 C24 C25 179.1(4) . . . . ?
C30 C35 C34 C33 1.4(10) . . . . ?
C30 C31 C32 C33 -1.4(11) . . . . ?
C13 C12 C17 C16 0.4(9) . . . . ?
C13 C14 C15 C16 2.0(11) . . . . ?
C71 P3 C77 C78 158.3(4) . . . . ?
C71 P3 C77 C82 -20.2(4) . . . . ?
C71 P3 C66 C65 -95.6(4) . . . . ?
C71 P3 C66 C67 79.9(5) . . . . ?
C71 C72 C73 C74 0.2(8) . . . . ?
C71 C76 C75 C74 2.0(8) . . . . ?
C82 C77 C78 N4 176.3(4) . . . . ?
C82 C77 C78 C79 1.5(7) . . . . ?
C66 P3 C77 C78 -94.3(4) . . . . ?
C66 P3 C77 C82 87.2(4) . . . . ?
C66 P3 C71 C72 174.7(4) . . . . ?
C66 P3 C71 C76 -5.9(4) . . . . ?
C66 C65 C70 C69 1.0(8) . . . . ?
C66 C67 C68 C69 0.3(10) . . . . ?
C42 N4 C78 C77 94.3(6) . . . . ?
C42 N4 C78 C79 -90.9(6) . . . . ?
C42 C43 C44 N3 -1.9(10) . . . . ?
C42 C43 C44 C45 177.3(6) . . . . ?
C11 C10 C9 C8 -1.9(8) . . . . ?
C9 C10 C11 C6 0.3(8) . . . . ?
C56 C55 C54 C53 0.7(7) . . . . ?
C56 C57 C58 C53 0.1(9) . . . . ?
C24 P1 C41 C36 154.6(4) . . . . ?
C24 P1 C41 C40 -22.7(5) . . . . ?
C24 P1 C30 C35 -111.0(5) . . . . ?
C24 P1 C30 C31 70.7(5) . . . . ?
C24 C29 C28 C27 0.6(8) . . . . ?
C24 C25 C26 C27 -0.1(9) . . . . ?
C65 C66 C67 C68 1.4(9) . . . . ?
C65 C70 C69 C68 0.7(9) . . . . ?
C55 C56 C57 C58 -0.3(9) . . . . ?
C54 C53 C58 C57 0.5(7) . . . . ?
C40 C41 C36 N1 175.9(4) . . . . ?
C40 C41 C36 C37 2.7(7) . . . . ?
C40 C39 C38 C37 2.1(9) . . . . ?
C79 C80 C81 C82 0.1(8) . . . . ?
C19 C18 C23 C22 0.7(9) . . . . ?
C19 C20 C21 C22 -1.0(10) . . . . ?
C12 P2 C7 C6 94.8(4) . . . . ?
C12 P2 C7 C8 -88.0(4) . . . . ?
C12 P2 C18 C19 31.7(5) . . . . ?
C12 P2 C18 C23 -147.5(4) . . . . ?
C12 C13 C14 C15 -1.6(9) . . . . ?
C12 C17 C16 C15 -0.1(10) . . . . ?
C57 C56 C55 C54 -0.1(8) . . . . ?
C1 N1 C36 C41 92.7(6) . . . . ?
C1 N1 C36 C37 -94.1(6) . . . . ?
C1 C2 C3 N2 -0.4(9) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C81 C80 C79 C78 1.0(8) . . . . ?
C46 C42 C43 C44 -172.0(6) . . . . ?
C73 C72 C71 P3 179.0(4) . . . . ?
C73 C72 C71 C76 -0.4(7) . . . . ?
C73 C74 C75 C76 -2.3(8) . . . . ?
C58 C53 C54 C55 -0.9(7) . . . . ?
C3 N2 C6 C7 -91.4(6) . . . . ?
C3 N2 C6 C11 94.6(6) . . . . ?
C3 C2 C1 N1 2.8(9) . . . . ?
C3 C2 C1 C5 -178.2(5) . . . . ?
C44 N3 C60 C59 -92.4(5) . . . . ?
C44 N3 C60 C61 89.4(6) . . . . ?
C35 C30 C31 C32 3.2(10) . . . . ?
C70 C69 C68 C67 -1.3(10) . . . . ?
C14 C13 C12 P2 178.8(4) . . . . ?
C14 C13 C12 C17 0.5(8) . . . . ?
C14 C15 C16 C17 -1.1(11) . . . . ?
C48 C47 C52 C51 2.3(9) . . . . ?
C75 C74 C73 C72 1.2(8) . . . . ?
C67 C66 C65 C70 -2.0(7) . . . . ?
C23 C18 C19 C20 -1.8(8) . . . . ?
C23 C22 C21 C20 -0.1(11) . . . . ?
C52 C47 C48 C49 -1.2(9) . . . . ?
C29 C24 C25 C26 0.3(8) . . . . ?
C49 C50 C51 C52 -0.3(11) . . . . ?
C31 C30 C35 C34 -3.2(9) . . . . ?
C31 C32 C33 C34 -0.5(11) . . . . ?
C51 C50 C49 C48 1.5(10) . . . . ?
C32 C33 C34 C35 0.5(11) . . . . ?
C25 C24 C29 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C28 C27 C26 C25 0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 88.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.7
_STOE_evaluation_LANA_max_2theta_desired 60.7
_STOE_evaluation_LANA_mean_redundancy 4.1
_STOE_evaluation_LANA_number_refls_after_OR 82564
_STOE_evaluation_LANA_number_refls_outliers 19460
_STOE_evaluation_LANA_number_refls_total 102024
_STOE_evaluation_LANA_number_refls_unique 20041
_STOE_evaluation_LANA_number_refls_written 82564
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.6   13.0   19.4   25.8   32.2   38.6   45.0   51.4   57.8
#----------------------------------------------------------------------------
<Resolution>    5.29   3.04   2.08   1.58   1.27   1.07   0.93   0.82   0.75
N(total)         975   3283   6838   8995  14409  18298  21476  21287   6463
<Redundancy>     6.5    6.2    5.9    4.7    5.1    4.8    4.5    3.7    1.9
Complet. [%%]   100.0  100.0  100.0   99.9  100.0  100.0  100.0   99.9   54.0
<I/sigma>       75.3   49.9   34.3   21.9   13.5    8.3    5.1    3.0    2.0
R(int)         0.035  0.029  0.033  0.032  0.040  0.050  0.074  0.109  0.163
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     FKP181
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '2.2 h'
_STOE_measurement_total_frame_number 782
_STOE_measurement_total_run_number 13
_STOE_measurement_tube_power     '50.0 W'
