# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ry381
_database_code_depnum_ccdc_archive 'CCDC 2051757'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N2 O4 P2 Zn'
_chemical_formula_sum            'C48 H36 N2 O4 P2 Zn'
_chemical_formula_weight         832.10
_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'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3183(5)
_cell_length_b                   14.3647(8)
_cell_length_c                   15.5865(8)
_cell_angle_alpha                110.168(4)
_cell_angle_beta                 101.993(4)
_cell_angle_gamma                103.328(4)
_cell_volume                     2003.08(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25393
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      1.60
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", 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    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -5 5 0.1600
-3 4 -3 0.1280
2 8 -1 0.1910
-3 -10 2 0.2390
5 -2 -7 0.2100
-3 2 5 0.2500
3 3 -4 0.2560
3 7 -2 0.2110
-2 5 4 0.2560
0 -5 -1 0.2200
2 -5 -4 0.2220
-3 -1 4 0.2320
-1 -1 1 0.2320
0 1 -5 0.1080
2 -1 -9 0.1430
-2 2 1 0.2050
5 -5 -6 0.2270
0 7 1 0.2130

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.288
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20291
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         1.599
_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 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 251 frames, detector distance = 100 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                8854
_reflns_number_total             10736
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (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 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.043
_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)+(0.0463P)²+0.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), 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),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_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
Zn Zn 0.35265(2) 0.61859(2) 0.62408(2) 0.02392(5) Uani 1 1 d . . . . .
C1 C 0.33803(16) 0.56906(12) 0.41538(12) 0.0345(3) Uani 1 1 d . . . . .
H1 H 0.427559 0.561534 0.433231 0.041 Uiso 1 1 calc R U . . .
N1 N 0.27504(12) 0.59669(9) 0.48265(9) 0.0256(2) Uani 1 1 d . . . . .
O1 O 0.47853(10) 0.75643(8) 0.71201(8) 0.0288(2) Uani 1 1 d . . . . .
P1 P 0.93467(4) 1.25003(3) 0.87057(3) 0.02447(8) Uani 1 1 d . . . . .
C2 C 0.2773(2) 0.55117(14) 0.32112(13) 0.0434(4) Uani 1 1 d . . . . .
H2 H 0.324506 0.532025 0.274935 0.052 Uiso 1 1 calc R U . . .
N2 N 0.15742(12) 0.63775(9) 0.62032(9) 0.0268(2) Uani 1 1 d . . . . .
O2 O 0.60573(11) 0.72184(8) 0.61366(8) 0.0333(2) Uani 1 1 d . . . . .
P2 P 0.15625(4) 0.01765(3) 0.64882(3) 0.02414(8) Uani 1 1 d . . . . .
C3 C 0.1475(2) 0.56142(15) 0.29489(13) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.103730 0.549329 0.230271 0.054 Uiso 1 1 calc R U . . .
O3 O 0.37992(11) 0.48229(8) 0.60831(8) 0.0287(2) Uani 1 1 d . . . . .
C4 C 0.08132(17) 0.58954(13) 0.36366(12) 0.0379(4) Uani 1 1 d . . . . .
H4 H -0.008495 0.596938 0.346847 0.045 Uiso 1 1 calc R U . . .
O4 O 0.31012(14) 0.53517(9) 0.73534(9) 0.0402(3) Uani 1 1 d . . . . .
C5 C 0.14767(14) 0.60686(11) 0.45760(11) 0.0266(3) Uani 1 1 d . . . . .
C6 C 0.08524(13) 0.63527(10) 0.53681(11) 0.0262(3) Uani 1 1 d . . . . .
C7 C -0.04121(15) 0.65546(12) 0.52603(13) 0.0367(4) Uani 1 1 d . . . . .
H7 H -0.089808 0.655332 0.467088 0.044 Uiso 1 1 calc R U . . .
C8 C -0.09548(16) 0.67567(13) 0.60169(15) 0.0427(4) Uani 1 1 d . . . . .
H8 H -0.182946 0.687876 0.595006 0.051 Uiso 1 1 calc R U . . .
C9 C -0.02114(18) 0.67791(13) 0.68698(15) 0.0428(4) Uani 1 1 d . . . . .
H9 H -0.056467 0.691709 0.740065 0.051 Uiso 1 1 calc R U . . .
C10 C 0.10578(17) 0.65977(13) 0.69429(13) 0.0361(3) Uani 1 1 d . . . . .
H10 H 0.158100 0.663033 0.753727 0.043 Uiso 1 1 calc R U . . .
C11 C 0.58185(14) 0.78288(11) 0.68143(10) 0.0244(3) Uani 1 1 d . . . . .
C12 C 0.67171(13) 0.89656(10) 0.73296(9) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.63598(14) 0.96624(11) 0.80372(10) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.557491 0.940931 0.822098 0.030 Uiso 1 1 calc R U . . .
C14 C 0.71381(15) 1.07240(11) 0.84781(10) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.688520 1.119090 0.896311 0.031 Uiso 1 1 calc R U . . .
C15 C 0.82900(14) 1.11101(10) 0.82134(10) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.86372(14) 1.04052(11) 0.75015(11) 0.0287(3) Uani 1 1 d . . . . .
H16 H 0.941197 1.065715 0.730840 0.034 Uiso 1 1 calc R U . . .
C17 C 0.78713(14) 0.93428(11) 0.70706(11) 0.0279(3) Uani 1 1 d . . . . .
H17 H 0.813661 0.887170 0.659712 0.034 Uiso 1 1 calc R U . . .
C18 C 0.81932(15) 1.31205(11) 0.92559(11) 0.0276(3) Uani 1 1 d . . . . .
C19 C 0.70743(16) 1.31939(12) 0.86331(13) 0.0373(3) Uani 1 1 d . . . . .
H19 H 0.697317 1.295285 0.796581 0.045 Uiso 1 1 calc R U . . .
C20 C 0.61112(19) 1.36134(15) 0.89763(18) 0.0527(5) Uani 1 1 d . . . . .
H20 H 0.534877 1.365242 0.854378 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6254(2) 1.39737(16) 0.9940(2) 0.0644(7) Uani 1 1 d . . . . .
H21 H 0.558493 1.425390 1.017396 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7371(3) 1.39278(16) 1.05682(17) 0.0613(6) Uani 1 1 d . . . . .
H22 H 0.747776 1.419052 1.123682 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8339(2) 1.35020(13) 1.02339(13) 0.0416(4) Uani 1 1 d . . . . .
H23 H 0.910236 1.347075 1.067221 0.050 Uiso 1 1 calc R U . . .
C24 C 1.07207(15) 1.26339(12) 0.97333(10) 0.0288(3) Uani 1 1 d . . . . .
C25 C 1.06973(19) 1.18850(14) 1.01095(13) 0.0439(4) Uani 1 1 d . . . . .
H25 H 0.990735 1.126316 0.984247 0.053 Uiso 1 1 calc R U . . .
C26 C 1.1816(2) 1.20356(17) 1.08711(16) 0.0574(5) Uani 1 1 d . . . . .
H26 H 1.178602 1.152194 1.112723 0.069 Uiso 1 1 calc R U . . .
C27 C 1.2976(2) 1.29373(18) 1.12572(14) 0.0539(5) Uani 1 1 d . . . . .
H27 H 1.375032 1.303641 1.177063 0.065 Uiso 1 1 calc R U . . .
C28 C 1.30053(18) 1.36863(16) 1.08974(13) 0.0459(4) Uani 1 1 d . . . . .
H28 H 1.379364 1.431006 1.117238 0.055 Uiso 1 1 calc R U . . .
C29 C 1.18936(17) 1.35399(13) 1.01360(12) 0.0373(3) Uani 1 1 d . . . . .
H29 H 1.193005 1.405932 0.988662 0.045 Uiso 1 1 calc R U . . .
C30 C 0.33674(14) 0.46639(11) 0.67461(10) 0.0240(3) Uani 1 1 d . . . . .
C31 C 0.30754(13) 0.35808(10) 0.67239(10) 0.0226(2) Uani 1 1 d . . . . .
C32 C 0.25069(15) 0.33545(11) 0.73958(10) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.238466 0.390025 0.789551 0.031 Uiso 1 1 calc R U . . .
C33 C 0.21201(15) 0.23410(11) 0.73396(10) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.172642 0.219701 0.779812 0.031 Uiso 1 1 calc R U . . .
C34 C 0.23023(13) 0.15243(10) 0.66137(10) 0.0226(2) Uani 1 1 d . . . . .
C35 C 0.28793(15) 0.17589(11) 0.59501(10) 0.0265(3) Uani 1 1 d . . . . .
H35 H 0.301348 0.121590 0.545484 0.032 Uiso 1 1 calc R U . . .
C36 C 0.32624(15) 0.27767(11) 0.60013(10) 0.0258(3) Uani 1 1 d . . . . .
H36 H 0.365233 0.292219 0.554189 0.031 Uiso 1 1 calc R U . . .
C37 C 0.24141(15) 0.02568(11) 0.76754(10) 0.0253(3) Uani 1 1 d . . . . .
C38 C 0.36027(17) 0.10516(13) 0.83586(12) 0.0345(3) Uani 1 1 d . . . . .
H38 H 0.407806 0.159352 0.820639 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4109(2) 0.10684(16) 0.92605(12) 0.0434(4) Uani 1 1 d . . . . .
H39 H 0.490774 0.163062 0.973037 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3448(2) 0.02652(19) 0.94746(14) 0.0549(5) Uani 1 1 d . . . . .
H40 H 0.380938 0.026233 1.008585 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2272(3) -0.0528(2) 0.88060(18) 0.0710(7) Uani 1 1 d . . . . .
H41 H 0.181792 -0.107967 0.895476 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1743(2) -0.05274(16) 0.79169(15) 0.0523(5) Uani 1 1 d . . . . .
H42 H 0.091058 -0.106962 0.746469 0.063 Uiso 1 1 calc R U . . .
C43 C 0.24198(14) -0.05326(10) 0.57030(10) 0.0234(3) Uani 1 1 d . . . . .
C44 C 0.37904(16) -0.05253(13) 0.60042(10) 0.0316(3) Uani 1 1 d . . . . .
H44 H 0.433140 -0.015529 0.666533 0.038 Uiso 1 1 calc R U . . .
C45 C 0.43715(18) -0.10551(14) 0.53448(11) 0.0373(4) Uani 1 1 d . . . . .
H45 H 0.530603 -0.105047 0.555770 0.045 Uiso 1 1 calc R U . . .
C46 C 0.36017(19) -0.15889(13) 0.43818(11) 0.0355(3) Uani 1 1 d . . . . .
H46 H 0.400812 -0.194374 0.393143 0.043 Uiso 1 1 calc R U . . .
C47 C 0.22386(19) -0.16055(13) 0.40750(11) 0.0371(3) Uani 1 1 d . . . . .
H47 H 0.170713 -0.197027 0.341174 0.045 Uiso 1 1 calc R U . . .
C48 C 0.16425(16) -0.10910(12) 0.47325(11) 0.0324(3) Uani 1 1 d . . . . .
H48 H 0.069629 -0.112007 0.451879 0.039 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
Zn N1 2.0667(12) . ?
Zn O1 1.9207(10) . ?
Zn N2 2.0868(12) . ?
Zn O3 1.9809(10) . ?
Zn O4 2.4785(11) . ?
Zn C30 2.5501(13) . ?
C1 H1 0.9500 . ?
C1 N1 1.340(2) . ?
C1 C2 1.379(2) . ?
N1 C5 1.347(2) . ?
O1 C11 1.2873(2) . ?
P1 C15 1.8323(14) . ?
P1 C18 1.825(2) . ?
P1 C24 1.825(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
N2 C6 1.343(2) . ?
N2 C10 1.340(2) . ?
O2 C11 1.231(2) . ?
P2 C34 1.8344(14) . ?
P2 C37 1.8275(14) . ?
P2 C43 1.8230(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
O3 C30 1.275(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
O4 C30 1.240(2) . ?
C5 C6 1.487(2) . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.503(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(2) . ?
C15 C16 1.394(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 C23 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C29 1.395(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.502(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.391(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(2) . ?
C34 C35 1.393(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(2) . ?
C37 C42 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C48 1.392(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(2) . ?
C48 H48 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
N1 Zn N2 78.89(5) . . ?
N1 Zn O4 141.03(4) . . ?
N1 Zn C30 122.77(5) . . ?
O1 Zn N1 116.13(4) . . ?
O1 Zn N2 101.74(5) . . ?
O1 Zn O3 127.40(5) . . ?
O1 Zn O4 101.73(4) . . ?
O1 Zn C30 119.39(4) . . ?
N2 Zn O4 84.94(4) . . ?
N2 Zn C30 102.07(4) . . ?
O3 Zn N1 101.77(5) . . ?
O3 Zn N2 121.08(4) . . ?
O3 Zn O4 57.73(4) . . ?
O3 Zn C30 29.41(4) . . ?
O4 Zn C30 28.49(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C1 N1 Zn 125.24(10) . . ?
C1 N1 C5 119.14(13) . . ?
C5 N1 Zn 115.54(10) . . ?
C11 O1 Zn 110.21(9) . . ?
C18 P1 C15 100.90(6) . . ?
C24 P1 C15 102.35(7) . . ?
C24 P1 C18 103.66(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C6 N2 Zn 114.60(9) . . ?
C10 N2 Zn 126.09(11) . . ?
C10 N2 C6 119.09(13) . . ?
C37 P2 C34 102.55(6) . . ?
C43 P2 C34 102.22(6) . . ?
C43 P2 C37 104.61(6) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C30 O3 Zn 100.88(8) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C30 O4 Zn 78.96(8) . . ?
N1 C5 C4 121.14(14) . . ?
N1 C5 C6 115.02(12) . . ?
C4 C5 C6 123.83(13) . . ?
N2 C6 C5 115.58(12) . . ?
N2 C6 C7 121.26(14) . . ?
C7 C6 C5 123.15(14) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.04(14) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O1 C11 C12 115.10(12) . . ?
O2 C11 O1 123.72(13) . . ?
O2 C11 C12 121.16(12) . . ?
C13 C12 C11 120.30(12) . . ?
C17 C12 C11 120.43(12) . . ?
C17 C12 C13 119.19(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.67(12) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.43(13) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 P1 124.31(11) . . ?
C16 C15 P1 117.20(10) . . ?
C16 C15 C14 118.44(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.12(12) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.13(13) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 116.45(12) . . ?
C23 C18 P1 124.95(13) . . ?
C23 C18 C19 118.6(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(1) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P1 124.64(12) . . ?
C25 C24 C29 118.6(2) . . ?
C29 C24 P1 116.70(12) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
O3 C30 Zn 49.71(6) . . ?
O3 C30 C31 117.74(12) . . ?
O4 C30 Zn 72.54(8) . . ?
O4 C30 O3 121.73(13) . . ?
O4 C30 C31 120.34(12) . . ?
C31 C30 Zn 162.77(10) . . ?
C32 C31 C30 119.51(12) . . ?
C36 C31 C30 121.12(12) . . ?
C36 C31 C32 119.20(12) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.50(13) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.79(12) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 P2 118.33(10) . . ?
C35 C34 P2 122.86(10) . . ?
C35 C34 C33 118.31(12) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.06(13) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.14(13) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P2 125.80(11) . . ?
C38 C37 C42 118.3(2) . . ?
C42 C37 P2 115.81(13) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P2 124.56(11) . . ?
C44 C43 C48 118.75(13) . . ?
C48 C43 P2 116.66(11) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.36(14) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(2) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.18(14) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.52(14) . . ?
C47 C48 H48 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
Zn N1 C5 C4 -177.16(11) . . . . ?
Zn N1 C5 C6 1.66(15) . . . . ?
Zn O1 C11 O2 -10.03(17) . . . . ?
Zn O1 C11 C12 168.28(9) . . . . ?
Zn N2 C6 C5 6.97(14) . . . . ?
Zn N2 C6 C7 -174.67(11) . . . . ?
Zn N2 C10 C9 175.69(12) . . . . ?
Zn O3 C30 O4 -9.44(16) . . . . ?
Zn O3 C30 C31 165.67(10) . . . . ?
Zn O4 C30 O3 7.54(13) . . . . ?
Zn O4 C30 C31 -167.45(12) . . . . ?
Zn C30 C31 C32 -135.9(3) . . . . ?
Zn C30 C31 C36 39.3(4) . . . . ?
C1 N1 C5 C4 -0.2(2) . . . . ?
C1 N1 C5 C6 178.61(12) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C5 C6 N2 -5.79(17) . . . . ?
N1 C5 C6 C7 175.89(13) . . . . ?
O1 C11 C12 C13 -3.95(18) . . . . ?
O1 C11 C12 C17 179.37(13) . . . . ?
P1 C15 C16 C17 -178.28(12) . . . . ?
P1 C18 C19 C20 177.44(13) . . . . ?
P1 C18 C23 C22 -177.84(14) . . . . ?
P1 C24 C25 C26 177.51(16) . . . . ?
P1 C24 C29 C28 -177.84(14) . . . . ?
C2 C1 N1 Zn 177.02(12) . . . . ?
C2 C1 N1 C5 0.4(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
N2 C6 C7 C8 -1.7(2) . . . . ?
O2 C11 C12 C13 174.40(13) . . . . ?
O2 C11 C12 C17 -2.3(2) . . . . ?
P2 C34 C35 C36 171.53(11) . . . . ?
P2 C37 C38 C39 175.82(13) . . . . ?
P2 C37 C42 C41 -178.2(2) . . . . ?
P2 C43 C44 C45 -177.30(12) . . . . ?
P2 C43 C48 C47 176.44(12) . . . . ?
C3 C4 C5 N1 0.0(2) . . . . ?
C3 C4 C5 C6 -178.73(14) . . . . ?
O3 C30 C31 C32 -175.47(12) . . . . ?
O3 C30 C31 C36 -0.34(19) . . . . ?
C4 C5 C6 N2 172.99(13) . . . . ?
C4 C5 C6 C7 -5.3(2) . . . . ?
O4 C30 C31 C32 -0.3(2) . . . . ?
O4 C30 C31 C36 174.84(14) . . . . ?
C5 C6 C7 C8 176.48(14) . . . . ?
C6 N2 C10 C9 1.4(2) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 N2 -1.5(2) . . . . ?
C10 N2 C6 C5 -178.11(13) . . . . ?
C10 N2 C6 C7 0.2(2) . . . . ?
C11 C12 C13 C14 -176.33(13) . . . . ?
C11 C12 C17 C16 175.45(13) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C12 C17 C16 -1.3(2) . . . . ?
C13 C14 C15 P1 177.21(11) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 P1 C18 C19 -78.21(12) . . . . ?
C15 P1 C18 C23 100.70(14) . . . . ?
C15 P1 C24 C25 -12.10(16) . . . . ?
C15 P1 C24 C29 165.33(13) . . . . ?
C15 C16 C17 C12 1.4(2) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
C18 P1 C15 C14 -15.73(14) . . . . ?
C18 P1 C15 C16 161.70(12) . . . . ?
C18 P1 C24 C25 92.53(16) . . . . ?
C18 P1 C24 C29 -90.05(13) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C18 C23 C22 1.1(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
C23 C18 C19 C20 -1.5(2) . . . . ?
C24 P1 C15 C14 91.03(13) . . . . ?
C24 P1 C15 C16 -91.54(12) . . . . ?
C24 P1 C18 C19 176.07(11) . . . . ?
C24 P1 C18 C23 -5.02(15) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C30 C31 C32 C33 174.57(13) . . . . ?
C30 C31 C36 C35 -174.86(13) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
C32 C33 C34 P2 -172.27(11) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 P2 C37 C38 -16.91(14) . . . . ?
C34 P2 C37 C42 159.22(14) . . . . ?
C34 P2 C43 C44 78.23(13) . . . . ?
C34 P2 C43 C48 -99.90(12) . . . . ?
C34 C35 C36 C31 0.1(2) . . . . ?
C36 C31 C32 C33 -0.7(2) . . . . ?
C37 P2 C34 C33 -57.98(12) . . . . ?
C37 P2 C34 C35 130.27(12) . . . . ?
C37 P2 C43 C44 -28.40(14) . . . . ?
C37 P2 C43 C48 153.47(11) . . . . ?
C37 C38 C39 C40 2.1(3) . . . . ?
C38 C37 C42 C41 -1.7(3) . . . . ?
C38 C39 C40 C41 -2.0(3) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C37 1.9(4) . . . . ?
C42 C37 C38 C39 -0.2(2) . . . . ?
C43 P2 C34 C33 -166.20(11) . . . . ?
C43 P2 C34 C35 22.06(13) . . . . ?
C43 P2 C37 C38 89.48(14) . . . . ?
C43 P2 C37 C42 -94.39(14) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C43 C48 C47 -1.8(2) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C43 1.5(2) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ry341sv
_database_code_depnum_ccdc_archive 'CCDC 2051758'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 N2 O4 P2 Zn'
_chemical_formula_sum            'C40 H36 N2 O4 P2 Zn'
_chemical_formula_weight         736.02
_chemical_absolute_configuration ?
_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'
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'
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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   26.0998(8)
_cell_length_b                   17.2345(4)
_cell_length_c                   7.9957(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3596.60(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41135
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", 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    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1030
1 -4 0 0.0990
7 6 -1 0.1370
-8 -4 1 0.2220
0 0 1 0.0270
0 0 -1 0.0250
-1 -8 0 0.1620
-3 4 0 0.2360
1 -1 0 0.1310
1 1 7 0.0530

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33626
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.490
_diffrn_reflns_theta_min         2.489
_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 0.995
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
 1600 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           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                4051
_reflns_number_total             4327
_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_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (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 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.017
_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)+(0.0541P)²+5.4021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_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
N N 0.50653(10) 0.57583(15) 0.9226(4) 0.0214(5) Uani 1 1 d . . . . .
P P 0.31645(3) 0.64380(5) 0.21338(17) 0.0310(2) Uani 1 1 d . . . . .
Zn Zn 0.500000 0.500000 0.72515(8) 0.02022(12) Uani 1 2 d S T P . .
C1 C 0.51689(14) 0.65200(18) 0.9103(5) 0.0280(7) Uani 1 1 d . . . . .
H1 H 0.516878 0.675429 0.802766 0.034 Uiso 1 1 calc R U . . .
O1 O 0.43640(10) 0.49263(12) 0.6008(3) 0.0265(5) Uani 1 1 d . . . . .
C2 C 0.52756(14) 0.69750(19) 1.0482(5) 0.0326(8) Uani 1 1 d . . . . .
H2 H 0.534655 0.751291 1.036395 0.039 Uiso 1 1 calc R U . . .
O2 O 0.45522(10) 0.61682(13) 0.5703(3) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.52763(13) 0.66288(19) 1.2027(5) 0.0331(8) Uani 1 1 d . . . . .
H3 H 0.534909 0.692672 1.299760 0.040 Uiso 1 1 calc R U . . .
C4 C 0.51701(12) 0.58395(19) 1.2169(6) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.517152 0.559305 1.323181 0.036 Uiso 1 1 calc R U . . .
C5 C 0.50631(11) 0.54230(18) 1.0741(4) 0.0212(6) Uani 1 1 d . . . . .
C6 C 0.42642(13) 0.56113(18) 0.5460(4) 0.0247(6) Uani 1 1 d . . . . .
C7 C 0.37716(15) 0.5688(2) 0.4483(5) 0.0370(9) Uani 1 1 d . . . . .
H7A H 0.348712 0.579042 0.527179 0.044 Uiso 1 1 calc R U . . .
H7B H 0.369930 0.519056 0.391169 0.044 Uiso 1 1 calc R U . . .
C8 C 0.37878(14) 0.6331(2) 0.3192(5) 0.0355(8) Uani 1 1 d . . . . .
H8A H 0.405556 0.621383 0.235279 0.043 Uiso 1 1 calc R U . . .
H8B H 0.387918 0.682601 0.374618 0.043 Uiso 1 1 calc R U . . .
C9 C 0.33226(13) 0.7155(2) 0.0531(5) 0.0309(7) Uani 1 1 d . . . . .
C10 C 0.30922(17) 0.7119(2) -0.1027(6) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.288739 0.668271 -0.130878 0.055 Uiso 1 1 calc R U . . .
C11 C 0.31550(17) 0.7703(2) -0.2168(6) 0.0462(11) Uani 1 1 d . . . . .
H11 H 0.298804 0.767153 -0.322140 0.055 Uiso 1 1 calc R U . . .
C12 C 0.34592(14) 0.8339(2) -0.1804(5) 0.0347(8) Uani 1 1 d . . . . .
H12 H 0.350203 0.874235 -0.260216 0.042 Uiso 1 1 calc R U . . .
C13 C 0.37000(13) 0.83819(19) -0.0265(5) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.390877 0.881674 -0.000274 0.037 Uiso 1 1 calc R U . . .
C14 C 0.36375(14) 0.7793(2) 0.0891(5) 0.0318(7) Uani 1 1 d . . . . .
H14 H 0.380898 0.782147 0.193729 0.038 Uiso 1 1 calc R U . . .
C15 C 0.31403(13) 0.5531(2) 0.0929(5) 0.0297(7) Uani 1 1 d . . . . .
C16 C 0.35217(13) 0.5282(2) -0.0173(5) 0.0358(8) Uani 1 1 d . . . . .
H16 H 0.381742 0.559297 -0.034410 0.043 Uiso 1 1 calc R U . . .
C17 C 0.34720(15) 0.4577(2) -0.1025(5) 0.0384(9) Uani 1 1 d . . . . .
H17 H 0.373482 0.440754 -0.176104 0.046 Uiso 1 1 calc R U . . .
C18 C 0.30379(16) 0.4129(2) -0.0791(5) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.300167 0.365209 -0.137663 0.044 Uiso 1 1 calc R U . . .
C19 C 0.26574(14) 0.4371(2) 0.0288(5) 0.0349(8) Uani 1 1 d . . . . .
H19 H 0.236014 0.406155 0.044817 0.042 Uiso 1 1 calc R U . . .
C20 C 0.27109(14) 0.50681(19) 0.1139(5) 0.0308(7) Uani 1 1 d . . . . .
H20 H 0.244777 0.523118 0.188089 0.037 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
N Zn 2.056(3) . ?
N C1 1.344(4) . ?
N C5 1.343(4) . ?
P C8 1.843(4) . ?
P C9 1.827(4) . ?
P C15 1.837(4) . ?
Zn O1 1.939(2) 2_665 ?
Zn O1 1.939(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(5) . ?
O1 C6 1.286(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(6) . ?
O2 C6 1.235(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 C5 1.495(6) 2_665 ?
C6 C7 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(6) . ?
C9 C14 1.404(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 C20 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 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
C1 N Zn 125.5(3) . . ?
C5 N Zn 114.8(2) . . ?
C5 N C1 119.2(3) . . ?
C9 P C8 101.1(2) . . ?
C9 P C15 102.4(2) . . ?
C15 P C8 100.7(2) . . ?
N Zn N 79.7(2) 2_665 . ?
O1 Zn N 120.41(10) . . ?
O1 Zn N 106.32(10) 2_665 . ?
O1 Zn N 106.32(10) . 2_665 ?
O1 Zn N 120.41(10) 2_665 2_665 ?
O1 Zn O1 118.3(2) 2_665 . ?
N C1 H1 118.8 . . ?
N C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C6 O1 Zn 106.7(2) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N C5 C4 121.5(3) . . ?
N C5 C5 114.9(2) . 2_665 ?
C4 C5 C5 123.6(2) . 2_665 ?
O1 C6 C7 115.4(3) . . ?
O2 C6 O1 122.5(3) . . ?
O2 C6 C7 122.1(3) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 113.1(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
P C8 H8A 109.4 . . ?
P C8 H8B 109.4 . . ?
C7 C8 P 111.2(2) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 P 120.2(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 P 121.2(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P 124.6(3) . . ?
C20 C15 P 117.0(3) . . ?
C20 C15 C16 118.3(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.4(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?

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
N C1 C2 C3 0.2(5) . . . . ?
P C9 C10 C11 171.6(4) . . . . ?
P C9 C14 C13 -171.6(3) . . . . ?
P C15 C16 C17 179.4(3) . . . . ?
P C15 C20 C19 -179.8(3) . . . . ?
Zn N C1 C2 -171.0(3) . . . . ?
Zn N C5 C4 171.4(2) . . . . ?
Zn N C5 C5 -8.6(4) . . . 2_665 ?
Zn O1 C6 O2 2.0(4) . . . . ?
Zn O1 C6 C7 -178.5(3) . . . . ?
C1 N C5 C4 -0.7(4) . . . . ?
C1 N C5 C5 179.2(3) . . . 2_665 ?
C1 C2 C3 C4 -0.1(5) . . . . ?
O1 C6 C7 C8 -151.4(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
O2 C6 C7 C8 28.1(5) . . . . ?
C3 C4 C5 N 0.8(4) . . . . ?
C3 C4 C5 C5 -179.2(3) . . . 2_665 ?
C5 N C1 C2 0.2(5) . . . . ?
C6 C7 C8 P -176.4(3) . . . . ?
C8 P C9 C10 145.2(4) . . . . ?
C8 P C9 C14 -41.2(4) . . . . ?
C8 P C15 C16 -53.9(3) . . . . ?
C8 P C15 C20 126.1(3) . . . . ?
C9 P C8 C7 -173.7(3) . . . . ?
C9 P C15 C16 50.0(3) . . . . ?
C9 P C15 C20 -130.0(3) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C10 C9 C14 C13 2.2(6) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C14 C9 C10 C11 -2.2(7) . . . . ?
C15 P C8 C7 -68.7(3) . . . . ?
C15 P C9 C10 41.5(4) . . . . ?
C15 P C9 C14 -144.9(3) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ry300g
_database_code_depnum_ccdc_archive 'CCDC 2051759'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT097_ry300g              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.43 eA-3  
RESPONSE: Crystals are slightly twinned, but neither Stoe Twin Integration 
          nor manual search for suitable twin law were successful. Problem
          seems to be caused by a disordered Ph2PAuCl group, at which a 
          phenyl group switches place with the AuCl moiety at est. 4-5%.
	  So only the electron density of the disordered gold atom can be 
          located, which causes the error. Due to low intensity compared to 
          the Au atom, modelling of the remaining disordered group failed.
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C134 H100 Au6 Cl6 N4 O12 P6 Zn3, 1[C2H5OH], 2[C3H6O]'
_chemical_formula_sum            'C134 H100 Au6 Cl6 N4 O12 P6 Zn3'
_chemical_formula_weight         3734.60
_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'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1558(5)
_cell_length_b                   17.0682(7)
_cell_length_c                   19.4466(8)
_cell_angle_alpha                67.913(3)
_cell_angle_beta                 84.830(3)
_cell_angle_gamma                83.908(3)
_cell_volume                     3406.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    46158
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    7.197
_exptl_absorpt_correction_T_max  0.6127
_exptl_absorpt_correction_T_min  0.3907
_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    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 8 0.0731
8 -3 7 0.1072
2 8 -3 0.1389
-1 0 4 0.0911
1 -1 4 0.0989
1 0 -4 0.0973
-4 1 -4 0.1264
0 -1 -8 0.0752
-2 -8 3 0.1130
3 1 4 0.1162
-5 6 8 0.1112
0 -3 -4 0.1176
1 1 4 0.0930
-1 2 -4 0.0777
6 -5 -8 0.1190

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31566
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.642
_diffrn_reflns_theta_min         2.264
_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 0.994
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
 768 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           1.000
_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                13536
_reflns_number_total             16242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (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 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         8.431
_refine_diff_density_min         -3.259
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         16242
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.046
_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)+(0.0797P)²+46.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C32B \\sim C17 \\sim C32 \\sim C35B \\sim C36B \\sim C37B: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C32A \\sim C33 \\sim C34B \\sim C35A \\sim C36A \\sim C37A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C38B \\sim C39B \\sim C40A \\sim C41A \\sim C42B \\sim C43B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C38A \\sim C39A \\sim C40B \\sim C41B \\sim C42A \\sim C43A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C17B \\sim C32B \\sim C38B \\sim P2B \\sim Au2B \\sim Cl2B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C32A \\sim C38A \\sim P2A \\sim Au2A \\sim Cl2A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Au2B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: Au2B(0.33333) Cl2B(0.33333) P2B(0.33333) C32B(0.33333)
 C17(0.33333) H17(0.33333) C32(0.33333) H32(0.33333) C35B(0.33333)
 H35B(0.33333) C36B(0.33333) H36B(0.33333) C37B(0.33333) H37B(0.33333)
 C38B(0.33333) C39B(0.33333) H39B(0.33333) C40A(0.33333) H40A(0.33333)
 C41A(0.33333) H41A(0.33333) C42B(0.33333) H42B(0.33333) C43B(0.33333)
 H43B(0.33333) Au2A(0.66667) Cl2A(0.66667) P2A(0.66667) C32A(0.66667)
 C33(0.66667) H33(0.66667) C34B(0.66667) H34B(0.66667) C35A(0.66667)
 H35A(0.66667) C36A(0.66667) H36A(0.66667) C37A(0.66667) H37A(0.66667)
 C38A(0.66667) C39A(0.66667) H39A(0.66667) C40B(0.66667) H40B(0.66667)
 C41B(0.66667) H41B(0.66667) C42A(0.66667) H42A(0.66667) C43A(0.66667)
 H43A(0.66667)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C18(H18), C16(H16), C15(H15), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C17(H17), C32(H32), C35B(H35B),
 C36B(H36B), C37B(H37B), C39B(H39B), C40A(H40A), C41A(H41A), C42B(H42B),
 C43B(H43B), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C65(H65), C66(H66), C67(H67), C63(H63), C64(H64), C33(H33),
 C34B(H34B), C35A(H35A), C36A(H36A), C37A(H37A), C39A(H39A), C40B(H40B),
 C41B(H41B), C42A(H42A), C43A(H43A)
4.b Fitted hexagon refined as free rotating group:
 C14(C19,C18,C17B,C16,C15), C32B(C17,C32,C35B,C36B,C37B), C38B(C39B,C40A,C41A,
 C42B,C43B), C50(C51,C52,C53,C54,C55), C65(C66,C67,C62,C63,C64), C32A(C33,C34B,
 C35A,C36A,C37A), C38A(C39A,C40B,C41B,C42A,C43A)
;
_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
Au1 Au 0.45443(3) -0.13873(2) 0.64419(2) 0.02540(9) Uani 1 1 d . . . . .
Au2B Au 0.6815(3) 0.90198(16) 0.03320(15) 0.0703(7) Uani 0.3333 1 d . U P A 2
Au3 Au 0.81267(3) 0.40010(2) 0.98637(2) 0.03461(10) Uani 1 1 d . . . . .
Zn1 Zn 0.78427(7) 0.40294(5) 0.47154(4) 0.01625(16) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.500000 0.500000 0.0136(2) Uani 1 2 d S . P . .
Cl1 Cl 0.58118(19) -0.25910(13) 0.66980(14) 0.0355(5) Uani 1 1 d . . . . .
Cl2B Cl 0.837(2) 0.9093(13) -0.0522(13) 0.124(7) Uani 0.3333 1 d . U P A 2
Cl3 Cl 0.7342(3) 0.31465(19) 1.09993(14) 0.0506(6) Uani 1 1 d . . . . .
P1 P 0.32839(18) -0.02306(12) 0.62028(12) 0.0230(4) Uani 1 1 d . . . . .
P2B P 0.5467(17) 0.8724(14) 0.1243(12) 0.034(2) Uani 0.3333 1 d . U P A 2
P3 P 0.8968(2) 0.48220(15) 0.87871(12) 0.0302(5) Uani 1 1 d . . . . .
O1 O 0.8323(5) 0.5293(3) 0.3829(3) 0.0244(11) Uani 1 1 d . . . . .
O2 O 0.6455(4) 0.4971(3) 0.4179(3) 0.0179(10) Uani 1 1 d . . . . .
O3 O 0.8042(4) 0.4411(4) 0.5562(3) 0.0221(11) Uani 1 1 d . . . . .
O4 O 0.6157(4) 0.4882(3) 0.5813(3) 0.0196(10) Uani 1 1 d . . . . .
O5 O 0.4931(5) 0.3712(3) 0.5328(3) 0.0205(10) Uani 1 1 d . . . . .
O6 O 0.6792(5) 0.3075(3) 0.5312(3) 0.0230(11) Uani 1 1 d . . . . .
N1 N 0.9688(5) 0.3589(4) 0.4724(4) 0.0203(12) Uani 1 1 d . . . . .
N2 N 0.8047(6) 0.3488(4) 0.3867(3) 0.0208(12) Uani 1 1 d . . . . .
C1 C 0.7235(6) 0.5477(4) 0.3762(4) 0.0182(13) Uani 1 1 d . . . . .
C2 C 0.7246(6) 0.4666(4) 0.5946(4) 0.0176(13) Uani 1 1 d . . . . .
C3 C 0.5657(6) 0.3076(4) 0.5416(4) 0.0182(13) Uani 1 1 d . . . . .
C4 C 1.0486(7) 0.3726(5) 0.5127(5) 0.0250(16) Uani 1 1 d . . . . .
H4 H 1.019842 0.396690 0.548503 0.030 Uiso 1 1 calc R U . . .
C5 C 1.1714(7) 0.3536(5) 0.5050(5) 0.0298(18) Uani 1 1 d . . . . .
H5 H 1.226042 0.364212 0.534638 0.036 Uiso 1 1 calc R U . . .
C6 C 1.2123(7) 0.3186(6) 0.4529(5) 0.0292(17) Uani 1 1 d . . . . .
H6 H 1.295905 0.303454 0.446814 0.035 Uiso 1 1 calc R U . . .
C7 C 1.1304(7) 0.3058(5) 0.4098(5) 0.0284(17) Uani 1 1 d . . . . .
H7 H 1.157660 0.283724 0.372451 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0085(7) 0.3253(5) 0.4210(4) 0.0227(15) Uani 1 1 d . . . . .
C9 C 0.9142(7) 0.3165(5) 0.3752(4) 0.0225(15) Uani 1 1 d . . . . .
C10 C 0.9399(8) 0.2752(6) 0.3254(5) 0.0309(18) Uani 1 1 d . . . . .
H10 H 1.018684 0.250335 0.319845 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8465(8) 0.2716(6) 0.2839(5) 0.0313(18) Uani 1 1 d . . . . .
H11 H 0.861822 0.245360 0.248359 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7336(8) 0.3055(6) 0.2942(5) 0.0293(17) Uani 1 1 d . . . . .
H12 H 0.669055 0.302901 0.266628 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7151(7) 0.3445(5) 0.3469(5) 0.0265(16) Uani 1 1 d . . . . .
H13 H 0.636677 0.368549 0.354583 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6800(4) 0.6298(3) 0.3175(3) 0.0218(14) Uani 1 1 d G . . . .
C19 C 0.7626(3) 0.6890(3) 0.2794(3) 0.0311(18) Uani 1 1 d G . . . .
H19 H 0.844764 0.678032 0.291694 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7249(5) 0.7643(3) 0.2233(3) 0.036(2) Uani 1 1 d G . . . .
H18 H 0.781402 0.804770 0.197209 0.043 Uiso 1 1 calc R U . . .
C17B C 0.6047(5) 0.7803(3) 0.2053(3) 0.0359(18) Uani 1 1 d G U . . .
C16 C 0.5221(4) 0.7211(3) 0.2434(3) 0.0310(18) Uani 1 1 d G . . . .
H16 H 0.439861 0.732089 0.231057 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5597(4) 0.6458(3) 0.2995(3) 0.0255(15) Uani 1 1 d G . . . .
H15 H 0.503220 0.605351 0.325542 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7658(6) 0.4706(5) 0.6650(4) 0.0197(14) Uani 1 1 d . . . . .
C21 C 0.6846(7) 0.4769(6) 0.7210(5) 0.0299(17) Uani 1 1 d . . . . .
H21 H 0.600549 0.481415 0.714229 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7225(8) 0.4769(7) 0.7862(5) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.665131 0.477981 0.825061 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8451(8) 0.4751(5) 0.7953(4) 0.0254(16) Uani 1 1 d . . . . .
C24 C 0.9293(7) 0.4707(5) 0.7386(5) 0.0280(17) Uani 1 1 d . . . . .
H24 H 1.013244 0.470223 0.744033 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8887(7) 0.4671(5) 0.6743(4) 0.0234(15) Uani 1 1 d . . . . .
H25 H 0.945481 0.462136 0.636402 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5122(6) 0.2242(4) 0.5654(4) 0.0185(13) Uani 1 1 d . . . . .
C27 C 0.4017(7) 0.2127(5) 0.6063(5) 0.0254(16) Uani 1 1 d . . . . .
H27 H 0.363676 0.256880 0.620943 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3465(7) 0.1371(5) 0.6258(5) 0.0255(16) Uani 1 1 d . . . . .
H28 H 0.271134 0.129764 0.653525 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4036(7) 0.0721(5) 0.6039(4) 0.0229(15) Uani 1 1 d . . . . .
C30 C 0.5158(7) 0.0833(5) 0.5660(5) 0.0242(15) Uani 1 1 d . . . . .
H30 H 0.556712 0.038381 0.553381 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5687(7) 0.1584(5) 0.5466(5) 0.0262(16) Uani 1 1 d . . . . .
H31 H 0.644929 0.165162 0.519827 0.031 Uiso 1 1 calc R U . . .
C32B C 0.4054(19) 0.8584(12) 0.0809(13) 0.031(3) Uani 0.3333 1 d G U P A 2
C17 C 0.307(2) 0.9170(10) 0.0759(14) 0.044(4) Uani 0.3333 1 d G U P A 2
H17 H 0.316015 0.968320 0.082562 0.053 Uiso 0.3333 1 calc R U P A 2
C32 C 0.194(2) 0.9004(13) 0.0612(14) 0.051(4) Uani 0.3333 1 d G U P A 2
H32 H 0.127038 0.940365 0.057731 0.062 Uiso 0.3333 1 calc R U P A 2
C35B C 0.1809(18) 0.8252(14) 0.0514(14) 0.053(4) Uani 0.3333 1 d G U P A 2
H35B H 0.104187 0.813873 0.041369 0.063 Uiso 0.3333 1 calc R U P A 2
C36B C 0.280(2) 0.7667(11) 0.0565(13) 0.049(4) Uani 0.3333 1 d G U P A 2
H36B H 0.270313 0.715334 0.049838 0.059 Uiso 0.3333 1 calc R U P A 2
C37B C 0.3918(19) 0.7833(11) 0.0712(13) 0.043(4) Uani 0.3333 1 d G U P A 2
H37B H 0.459292 0.743288 0.074668 0.052 Uiso 0.3333 1 calc R U P A 2
C38B C 0.500(2) 0.9497(11) 0.1667(12) 0.036(3) Uani 0.3333 1 d G U P A 2
C39B C 0.536(2) 1.0320(12) 0.1350(11) 0.039(3) Uani 0.3333 1 d G U P A 2
H39B H 0.591044 1.047197 0.092673 0.046 Uiso 0.3333 1 calc R U P A 2
C40A C 0.491(2) 1.0919(10) 0.1652(12) 0.039(4) Uani 0.3333 1 d G U P A 2
H40A H 0.515888 1.148127 0.143557 0.047 Uiso 0.3333 1 calc R U P A 2
C41A C 0.411(2) 1.0697(11) 0.2272(11) 0.036(4) Uani 0.3333 1 d G U P A 2
H41A H 0.380655 1.110628 0.247838 0.044 Uiso 0.3333 1 calc R U P A 2
C42B C 0.375(2) 0.9874(12) 0.2589(10) 0.037(4) Uani 0.3333 1 d G U P A 2
H42B H 0.320577 0.972200 0.301237 0.044 Uiso 0.3333 1 calc R U P A 2
C43B C 0.420(2) 0.9275(10) 0.2287(11) 0.036(3) Uani 0.3333 1 d G U P A 2
H43B H 0.395732 0.871269 0.250354 0.043 Uiso 0.3333 1 calc R U P A 2
C44 C 1.0593(9) 0.4547(6) 0.8765(5) 0.0342(19) Uani 1 1 d . . . . .
C45 C 1.1402(9) 0.5140(7) 0.8526(6) 0.048(3) Uani 1 1 d . . . . .
H45 H 1.112575 0.572296 0.837377 0.058 Uiso 1 1 calc R U . . .
C46 C 1.2659(9) 0.4905(8) 0.8501(7) 0.053(3) Uani 1 1 d . . . . .
H46 H 1.323176 0.532000 0.835027 0.064 Uiso 1 1 calc R U . . .
C47 C 1.3018(10) 0.4062(8) 0.8699(7) 0.049(3) Uani 1 1 d . . . . .
H47 H 1.385166 0.388843 0.866220 0.058 Uiso 1 1 calc R U . . .
C48 C 1.2195(12) 0.3466(8) 0.8950(9) 0.061(3) Uani 1 1 d . . . . .
H48 H 1.246481 0.288189 0.910378 0.073 Uiso 1 1 calc R U . . .
C49 C 1.1001(11) 0.3695(7) 0.8983(7) 0.051(3) Uani 1 1 d . . . . .
H49 H 1.043838 0.327215 0.915477 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8715(6) 0.5956(3) 0.8664(4) 0.0343(18) Uani 1 1 d G U . . .
C51 C 0.8120(6) 0.6544(4) 0.8063(3) 0.040(2) Uani 1 1 d G . . . .
H51 H 0.780632 0.636302 0.771320 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7984(7) 0.7395(3) 0.7972(3) 0.048(3) Uani 1 1 d G . . . .
H52 H 0.757763 0.779667 0.756045 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8444(7) 0.7660(3) 0.8483(4) 0.043(2) Uani 1 1 d G . . . .
H53 H 0.835094 0.824160 0.842089 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9039(8) 0.7072(4) 0.9085(4) 0.060(4) Uani 1 1 d G . . . .
H54 H 0.935294 0.725288 0.943408 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9175(7) 0.6221(4) 0.9176(4) 0.058(3) Uani 1 1 d G . . . .
H55 H 0.958165 0.581923 0.958685 0.070 Uiso 1 1 calc R U . . .
C56 C 0.2499(7) 0.0001(5) 0.5360(4) 0.0215(14) Uani 1 1 d . . . . .
C57 C 0.2587(8) 0.0755(5) 0.4758(5) 0.0287(17) Uani 1 1 d . . . . .
H57 H 0.302095 0.119303 0.478217 0.034 Uiso 1 1 calc R U . . .
C58 C 0.2027(8) 0.0859(6) 0.4118(5) 0.0348(19) Uani 1 1 d . . . . .
H58 H 0.209415 0.137284 0.369954 0.042 Uiso 1 1 calc R U . . .
C59 C 0.1381(8) 0.0246(6) 0.4070(6) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.100050 0.033595 0.362543 0.043 Uiso 1 1 calc R U . . .
C60 C 0.1288(8) -0.0506(6) 0.4673(6) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.084586 -0.093805 0.464453 0.045 Uiso 1 1 calc R U . . .
C61 C 0.1838(7) -0.0630(6) 0.5319(6) 0.0312(18) Uani 1 1 d . . . . .
H61 H 0.176607 -0.114423 0.573602 0.037 Uiso 1 1 calc R U . . .
C65 C 0.0250(7) -0.0346(5) 0.7985(4) 0.070(4) Uani 1 1 d G . . . .
H65 H -0.037328 -0.036622 0.835686 0.084 Uiso 1 1 calc R U . . .
C66 C 0.1284(8) -0.0897(5) 0.8164(3) 0.064(4) Uani 1 1 d G . . . .
H66 H 0.136779 -0.129346 0.865774 0.077 Uiso 1 1 calc R U . . .
C67 C 0.2196(6) -0.0868(4) 0.7620(4) 0.049(3) Uani 1 1 d G . . . .
H67 H 0.290296 -0.124405 0.774263 0.059 Uiso 1 1 calc R U . . .
C62 C 0.2074(5) -0.0287(4) 0.6898(3) 0.0306(18) Uani 1 1 d G . . . .
C63 C 0.1040(5) 0.0263(4) 0.6719(3) 0.039(2) Uani 1 1 d G . . . .
H63 H 0.095601 0.065982 0.622573 0.047 Uiso 1 1 calc R U . . .
C64 C 0.0128(5) 0.0234(5) 0.7263(4) 0.047(3) Uani 1 1 d G . . . .
H64 H -0.057917 0.061043 0.714084 0.056 Uiso 1 1 calc R U . . .
Au2A Au 0.73573(9) 0.89328(6) 0.04839(5) 0.03816(19) Uani 0.6667 1 d . . P A 1
Cl2A Cl 0.9096(6) 0.8887(3) -0.0216(3) 0.0611(13) Uani 0.6667 1 d . . P A 1
P2A P 0.5719(8) 0.8776(7) 0.1270(6) 0.0335(15) Uani 0.6667 1 d . U P A 1
C32A C 0.4355(10) 0.8547(6) 0.0898(6) 0.039(2) Uani 0.6667 1 d G U P A 1
C33 C 0.3224(12) 0.8970(6) 0.0914(6) 0.047(3) Uani 0.6667 1 d G U P A 1
H33 H 0.311647 0.940519 0.111124 0.056 Uiso 0.6667 1 calc R U P A 1
C34B C 0.2249(9) 0.8755(7) 0.0641(7) 0.055(3) Uani 0.6667 1 d G U P A 1
H34B H 0.147612 0.904431 0.065150 0.066 Uiso 0.6667 1 calc R U P A 1
C35A C 0.2407(10) 0.8118(7) 0.0351(7) 0.050(3) Uani 0.6667 1 d G U P A 1
H35A H 0.174065 0.797132 0.016478 0.060 Uiso 0.6667 1 calc R U P A 1
C36A C 0.3538(11) 0.7695(6) 0.0335(6) 0.048(2) Uani 0.6667 1 d G U P A 1
H36A H 0.364552 0.725919 0.013779 0.057 Uiso 0.6667 1 calc R U P A 1
C37A C 0.4513(9) 0.7909(6) 0.0608(6) 0.044(2) Uani 0.6667 1 d G U P A 1
H37A H 0.528588 0.762005 0.059753 0.052 Uiso 0.6667 1 calc R U P A 1
C38A C 0.5238(12) 0.9634(6) 0.1570(6) 0.039(2) Uani 0.6667 1 d G U P A 1
C39A C 0.5569(12) 1.0441(7) 0.1129(6) 0.044(2) Uani 0.6667 1 d G U P A 1
H39A H 0.606026 1.052483 0.068626 0.053 Uiso 0.6667 1 calc R U P A 1
C40B C 0.5180(12) 1.1126(5) 0.1337(7) 0.047(3) Uani 0.6667 1 d G U P A 1
H40B H 0.540534 1.167741 0.103554 0.056 Uiso 0.6667 1 calc R U P A 1
C41B C 0.4460(12) 1.1003(6) 0.1985(7) 0.045(2) Uani 0.6667 1 d G U P A 1
H41B H 0.419438 1.147083 0.212695 0.054 Uiso 0.6667 1 calc R U P A 1
C42A C 0.4130(10) 1.0196(7) 0.2426(5) 0.043(2) Uani 0.6667 1 d G U P A 1
H42A H 0.363834 1.011168 0.286908 0.052 Uiso 0.6667 1 calc R U P A 1
C43A C 0.4519(11) 0.9511(6) 0.2219(6) 0.041(2) Uani 0.6667 1 d G U P A 1
H43A H 0.429325 0.895909 0.251982 0.049 Uiso 0.6667 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
Au1 Cl1 2.283(2) . ?
Au1 P1 2.220(2) . ?
Au2B Cl2B 2.27(2) . ?
Au2B P2B 2.16(2) . ?
Au3 Cl3 2.296(3) . ?
Au3 P3 2.224(2) . ?
Zn1 O1 2.279(6) . ?
Zn1 O2 2.137(5) . ?
Zn1 O3 2.022(5) . ?
Zn1 O6 2.029(5) . ?
Zn1 N1 2.114(6) . ?
Zn1 N2 2.159(6) . ?
Zn1 C1 2.535(7) . ?
Zn2 O2 2.182(5) . ?
Zn2 O2 2.182(5) 2_666 ?
Zn2 O4 2.068(5) . ?
Zn2 O4 2.068(5) 2_666 ?
Zn2 O5 2.053(5) . ?
Zn2 O5 2.053(5) 2_666 ?
P1 C29 1.815(8) . ?
P1 C56 1.819(8) . ?
P1 C62 1.806(5) . ?
P2B C17B 1.86(2) . ?
P2B C32B 1.93(3) . ?
P2B C38B 1.81(3) . ?
P3 C23 1.820(8) . ?
P3 C44 1.824(11) . ?
P3 C50 1.853(5) . ?
O1 C1 1.228(9) . ?
O2 C1 1.290(9) . ?
O3 C2 1.255(9) . ?
O4 C2 1.253(8) . ?
O5 C3 1.250(9) . ?
O6 C3 1.263(9) . ?
N1 C4 1.331(9) . ?
N1 C8 1.350(10) . ?
N2 C9 1.321(10) . ?
N2 C13 1.342(10) . ?
C1 C14 1.502(8) . ?
C2 C20 1.511(10) . ?
C3 C26 1.494(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(10) . ?
C8 C9 1.492(11) . ?
C9 C10 1.391(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(12) . ?
C13 H13 0.9500 . ?
C14 C19 1.3900 . ?
C14 C15 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17B 1.3900 . ?
C17B C16 1.3900 . ?
C17B P2A 1.810(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C20 C21 1.382(11) . ?
C20 C25 1.391(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(12) . ?
C23 C24 1.401(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(10) . ?
C26 C31 1.383(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(10) . ?
C29 C30 1.388(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(10) . ?
C31 H31 0.9500 . ?
C32B C17 1.3900 . ?
C32B C37B 1.3900 . ?
C17 H17 0.9500 . ?
C17 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42B 1.3900 . ?
C42B H42B 0.9500 . ?
C42B C43B 1.3900 . ?
C43B H43B 0.9500 . ?
C44 C45 1.348(14) . ?
C44 C49 1.391(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.419(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.36(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.35(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.382(11) . ?
C56 C61 1.398(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(14) . ?
C61 H61 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C64 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
Au2A Cl2A 2.28(2) . ?
Au2A P2A 2.245(11) . ?
P2A C32A 1.879(10) . ?
P2A C38A 1.786(14) . ?
C32A C33 1.3900 . ?
C32A C37A 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C40B 1.3900 . ?
C40B H40B 0.9500 . ?
C40B C41B 1.3900 . ?
C41B H41B 0.9500 . ?
C41B C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 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 Au1 Cl1 178.97(8) . . ?
P2B Au2B Cl2B 169.9(8) . . ?
P3 Au3 Cl3 177.34(9) . . ?
O1 Zn1 C1 28.9(2) . . ?
O2 Zn1 O1 59.5(2) . . ?
O2 Zn1 N2 94.4(2) . . ?
O2 Zn1 C1 30.6(2) . . ?
O3 Zn1 O1 93.3(2) . . ?
O3 Zn1 O2 97.9(2) . . ?
O3 Zn1 O6 95.7(2) . . ?
O3 Zn1 N1 90.5(2) . . ?
O3 Zn1 N2 166.7(2) . . ?
O3 Zn1 C1 97.2(2) . . ?
O6 Zn1 O1 157.4(2) . . ?
O6 Zn1 O2 98.7(2) . . ?
O6 Zn1 N1 111.3(2) . . ?
O6 Zn1 N2 87.3(2) . . ?
O6 Zn1 C1 128.9(2) . . ?
N1 Zn1 O1 89.3(2) . . ?
N1 Zn1 O2 147.9(2) . . ?
N1 Zn1 N2 76.4(2) . . ?
N1 Zn1 C1 117.8(2) . . ?
N2 Zn1 O1 88.6(2) . . ?
N2 Zn1 C1 90.8(2) . . ?
O2 Zn2 O2 180.0 2_666 . ?
O4 Zn2 O2 85.9(2) 2_666 . ?
O4 Zn2 O2 94.1(2) 2_666 2_666 ?
O4 Zn2 O2 85.9(1) . 2_666 ?
O4 Zn2 O2 94.1(2) . . ?
O4 Zn2 O4 180.0 . 2_666 ?
O5 Zn2 O2 90.0(2) . 2_666 ?
O5 Zn2 O2 90.0(2) 2_666 . ?
O5 Zn2 O2 90.0(2) 2_666 2_666 ?
O5 Zn2 O2 90.0(2) . . ?
O5 Zn2 O4 86.7(2) 2_666 . ?
O5 Zn2 O4 86.7(2) . 2_666 ?
O5 Zn2 O4 93.3(2) 2_666 2_666 ?
O5 Zn2 O4 93.3(2) . . ?
O5 Zn2 O5 180.0 2_666 . ?
C29 P1 Au1 113.3(3) . . ?
C29 P1 C56 104.6(4) . . ?
C56 P1 Au1 111.7(2) . . ?
C62 P1 Au1 115.3(2) . . ?
C62 P1 C29 107.4(3) . . ?
C62 P1 C56 103.5(3) . . ?
C17B P2B Au2B 109.9(10) . . ?
C17B P2B C32B 117.2(12) . . ?
C32B P2B Au2B 103.7(12) . . ?
C38B P2B Au2B 119.3(11) . . ?
C38B P2B C17B 101.3(13) . . ?
C38B P2B C32B 106.2(14) . . ?
C23 P3 Au3 116.4(3) . . ?
C23 P3 C44 105.5(4) . . ?
C23 P3 C50 105.8(3) . . ?
C44 P3 Au3 109.6(3) . . ?
C44 P3 C50 108.1(4) . . ?
C50 P3 Au3 111.1(2) . . ?
C1 O1 Zn1 87.2(4) . . ?
Zn1 O2 Zn2 109.0(2) . . ?
C1 O2 Zn1 92.0(4) . . ?
C1 O2 Zn2 137.0(4) . . ?
C2 O3 Zn1 129.0(5) . . ?
C2 O4 Zn2 138.4(5) . . ?
C3 O5 Zn2 137.6(5) . . ?
C3 O6 Zn1 130.3(5) . . ?
C4 N1 Zn1 124.1(5) . . ?
C4 N1 C8 119.0(6) . . ?
C8 N1 Zn1 116.2(5) . . ?
C9 N2 Zn1 116.2(5) . . ?
C9 N2 C13 118.9(7) . . ?
C13 N2 Zn1 124.9(5) . . ?
O1 C1 Zn1 63.9(4) . . ?
O1 C1 O2 121.2(7) . . ?
O1 C1 C14 119.5(6) . . ?
O2 C1 Zn1 57.4(3) . . ?
O2 C1 C14 119.2(6) . . ?
C14 C1 Zn1 175.1(5) . . ?
O3 C2 C20 115.7(6) . . ?
O4 C2 O3 127.5(7) . . ?
O4 C2 C20 116.9(6) . . ?
O5 C3 O6 126.3(6) . . ?
O5 C3 C26 116.4(6) . . ?
O6 C3 C26 117.3(6) . . ?
N1 C4 H4 118.4 . . ?
N1 C4 C5 123.1(7) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(8) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
N1 C8 C7 120.8(7) . . ?
N1 C8 C9 115.7(6) . . ?
C7 C8 C9 123.4(7) . . ?
N2 C9 C8 115.2(6) . . ?
N2 C9 C10 122.8(7) . . ?
C10 C9 C8 122.0(7) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(8) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.1(8) . . ?
C13 C12 H12 120.9 . . ?
N2 C13 C12 122.1(8) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C19 C14 C1 119.0(4) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C1 120.9(4) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17B 120.0 . . ?
C17B C18 H18 120.0 . . ?
C18 C17B P2B 124.0(7) . . ?
C18 C17B C16 120.0 . . ?
C18 C17B P2A 114.7(4) . . ?
C16 C17B P2B 115.6(7) . . ?
C16 C17B P2A 125.2(4) . . ?
C17B C16 H16 120.0 . . ?
C15 C16 C17B 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C21 C20 C2 121.8(7) . . ?
C21 C20 C25 118.9(7) . . ?
C25 C20 C2 119.4(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(8) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 P3 120.6(6) . . ?
C22 C23 C24 119.7(7) . . ?
C24 C23 P3 119.6(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 120.6(7) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C3 119.6(6) . . ?
C31 C26 C3 121.3(6) . . ?
C31 C26 C27 119.1(7) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 P1 120.7(6) . . ?
C30 C29 P1 120.1(6) . . ?
C30 C29 C28 119.2(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C17 C32B P2B 117.3(13) . . ?
C17 C32B C37B 120.0 . . ?
C37B C32B P2B 121.1(13) . . ?
C32B C17 H17 120.0 . . ?
C32B C17 C32 120.0 . . ?
C32 C17 H17 120.0 . . ?
C17 C32 H32 120.0 . . ?
C35B C32 C17 120.0 . . ?
C35B C32 H32 120.0 . . ?
C32 C35B H35B 120.0 . . ?
C36B C35B C32 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C39B C38B P2B 121.2(12) . . ?
C39B C38B C43B 120.0 . . ?
C43B C38B P2B 118.6(12) . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40A 120.0 . . ?
C40A C39B H39B 120.0 . . ?
C39B C40A H40A 120.0 . . ?
C41A C40A C39B 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42B C41A C40A 120.0 . . ?
C42B C41A H41A 120.0 . . ?
C41A C42B H42B 120.0 . . ?
C41A C42B C43B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C45 C44 P3 122.3(8) . . ?
C45 C44 C49 119.3(10) . . ?
C49 C44 P3 118.3(8) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(11) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 121.1 . . ?
C47 C46 C45 117.8(11) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(10) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(11) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.1(11) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 P3 121.4(3) . . ?
C51 C50 C55 120.0 . . ?
C55 C50 P3 118.5(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 P1 122.1(6) . . ?
C57 C56 C61 120.0(8) . . ?
C61 C56 P1 117.8(6) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.5(8) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 H58 119.0 . . ?
C59 C58 C57 122.1(9) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.3(9) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C56 C61 H61 120.0 . . ?
C60 C61 C56 120.1(9) . . ?
C60 C61 H61 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 C66 120.0 . . ?
C62 C67 H67 120.0 . . ?
C67 C62 P1 119.7(4) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 P1 120.3(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
P2A Au2A Cl2A 171.6(3) . . ?
C17B P2A Au2A 105.8(5) . . ?
C17B P2A C32A 102.9(6) . . ?
C32A P2A Au2A 113.1(6) . . ?
C38A P2A C17B 111.2(7) . . ?
C38A P2A Au2A 117.1(5) . . ?
C38A P2A C32A 106.0(7) . . ?
C33 C32A P2A 123.1(7) . . ?
C33 C32A C37A 120.0 . . ?
C37A C32A P2A 116.8(7) . . ?
C32A C33 H33 120.0 . . ?
C32A C33 C34B 120.0 . . ?
C34B C33 H33 120.0 . . ?
C33 C34B H34B 120.0 . . ?
C35A C34B C33 120.0 . . ?
C35A C34B H34B 120.0 . . ?
C34B C35A H35A 120.0 . . ?
C34B C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A P2A 118.6(6) . . ?
C39A C38A C43A 120.0 . . ?
C43A C38A P2A 121.3(6) . . ?
C38A C39A H39A 120.0 . . ?
C40B C39A C38A 120.0 . . ?
C40B C39A H39A 120.0 . . ?
C39A C40B H40B 120.0 . . ?
C39A C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42A C41B C40B 120.0 . . ?
C42A C41B H41B 120.0 . . ?
C41B C42A H42A 120.0 . . ?
C43A C42A C41B 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 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
Au1 P1 C29 C28 -146.5(6) . . . . ?
Au1 P1 C29 C30 36.9(8) . . . . ?
Au1 P1 C56 C57 -120.5(6) . . . . ?
Au1 P1 C56 C61 56.4(6) . . . . ?
Au1 P1 C62 C67 22.1(4) . . . . ?
Au1 P1 C62 C63 -159.9(3) . . . . ?
Au2B P2B C17B C18 34.0(13) . . . . ?
Au2B P2B C17B C16 -138.9(6) . . . . ?
Au2B P2B C38B C39B 10(2) . . . . ?
Au2B P2B C38B C43B -175.4(11) . . . . ?
Au3 P3 C23 C22 46.4(8) . . . . ?
Au3 P3 C23 C24 -135.8(6) . . . . ?
Au3 P3 C44 C45 -134.8(8) . . . . ?
Au3 P3 C44 C49 47.0(9) . . . . ?
Au3 P3 C50 C51 -121.2(4) . . . . ?
Au3 P3 C50 C55 61.2(4) . . . . ?
Zn1 O1 C1 O2 2.8(7) . . . . ?
Zn1 O1 C1 C14 -175.9(6) . . . . ?
Zn1 O2 C1 O1 -3.0(7) . . . . ?
Zn1 O2 C1 C14 175.8(5) . . . . ?
Zn1 O3 C2 O4 -13.4(11) . . . . ?
Zn1 O3 C2 C20 166.0(5) . . . . ?
Zn1 O6 C3 O5 -19.5(11) . . . . ?
Zn1 O6 C3 C26 159.4(5) . . . . ?
Zn1 N1 C4 C5 -170.8(7) . . . . ?
Zn1 N1 C8 C7 170.7(6) . . . . ?
Zn1 N1 C8 C9 -5.5(9) . . . . ?
Zn1 N2 C9 C8 -2.2(9) . . . . ?
Zn1 N2 C9 C10 176.3(7) . . . . ?
Zn1 N2 C13 C12 -177.6(6) . . . . ?
Zn2 O2 C1 Zn1 121.0(6) . . . . ?
Zn2 O2 C1 O1 118.0(7) . . . . ?
Zn2 O2 C1 C14 -63.3(9) . . . . ?
Zn2 O4 C2 O3 -1.4(13) . . . . ?
Zn2 O4 C2 C20 179.2(5) . . . . ?
Zn2 O5 C3 O6 0.7(12) . . . . ?
Zn2 O5 C3 C26 -178.2(5) . . . . ?
P1 C29 C30 C31 173.4(7) . . . . ?
P1 C56 C57 C58 175.7(6) . . . . ?
P1 C56 C61 C60 -175.9(6) . . . . ?
P1 C62 C63 C64 -178.0(5) . . . . ?
P2B C17B C16 C15 173.1(9) . . . . ?
P2B C32B C17 C32 -165.6(17) . . . . ?
P2B C32B C37B C36B 165.0(18) . . . . ?
P2B C38B C39B C40A 175(2) . . . . ?
P2B C38B C43B C42B -175(2) . . . . ?
P3 C23 C24 C25 -178.7(6) . . . . ?
P3 C44 C45 C46 -178.6(9) . . . . ?
P3 C44 C49 C48 177.7(10) . . . . ?
P3 C50 C51 C52 -177.6(6) . . . . ?
P3 C50 C55 C54 177.7(5) . . . . ?
O1 C1 C14 C19 -9.6(8) . . . . ?
O1 C1 C14 C15 168.4(5) . . . . ?
O2 C1 C14 C19 171.7(5) . . . . ?
O2 C1 C14 C15 -10.3(8) . . . . ?
O3 C2 C20 C21 -163.7(8) . . . . ?
O3 C2 C20 C25 15.6(10) . . . . ?
O4 C2 C20 C21 15.7(11) . . . . ?
O4 C2 C20 C25 -164.9(7) . . . . ?
O5 C3 C26 C27 -27.4(11) . . . . ?
O5 C3 C26 C31 151.2(8) . . . . ?
O6 C3 C26 C27 153.6(7) . . . . ?
O6 C3 C26 C31 -27.8(11) . . . . ?
N1 C4 C5 C6 0.0(14) . . . . ?
N1 C8 C9 N2 5.1(10) . . . . ?
N1 C8 C9 C10 -173.4(8) . . . . ?
N2 C9 C10 C11 2.9(13) . . . . ?
C1 C14 C19 C18 178.1(5) . . . . ?
C1 C14 C15 C16 -178.0(5) . . . . ?
C2 C20 C21 C22 177.1(8) . . . . ?
C2 C20 C25 C24 180.0(7) . . . . ?
C3 C26 C27 C28 176.5(8) . . . . ?
C3 C26 C31 C30 -177.1(8) . . . . ?
C4 N1 C8 C7 -0.4(12) . . . . ?
C4 N1 C8 C9 -176.6(7) . . . . ?
C4 C5 C6 C7 1.4(13) . . . . ?
C5 C6 C7 C8 -2.3(13) . . . . ?
C6 C7 C8 N1 1.8(13) . . . . ?
C6 C7 C8 C9 177.7(8) . . . . ?
C7 C8 C9 N2 -171.0(8) . . . . ?
C7 C8 C9 C10 10.5(13) . . . . ?
C8 N1 C4 C5 -0.5(13) . . . . ?
C8 C9 C10 C11 -178.7(8) . . . . ?
C9 N2 C13 C12 1.0(12) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C10 C11 C12 C13 0.6(13) . . . . ?
C11 C12 C13 N2 -0.1(13) . . . . ?
C13 N2 C9 C8 179.1(7) . . . . ?
C13 N2 C9 C10 -2.4(12) . . . . ?
C14 C19 C18 C17B 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C18 C17B P2B -172.5(10) . . . . ?
C19 C18 C17B C16 0.0 . . . . ?
C19 C18 C17B P2A -176.0(6) . . . . ?
C18 C17B C16 C15 0.0 . . . . ?
C18 C17B P2A Au2A 34.5(6) . . . . ?
C18 C17B P2A C32A 153.4(5) . . . . ?
C18 C17B P2A C38A -93.6(6) . . . . ?
C17B P2B C38B C39B 130.5(14) . . . . ?
C17B P2B C38B C43B -54.7(16) . . . . ?
C17B C16 C15 C14 0.0 . . . . ?
C17B P2A C32A C33 113.9(7) . . . . ?
C17B P2A C32A C37A -64.9(8) . . . . ?
C17B P2A C38A C39A 145.0(6) . . . . ?
C17B P2A C38A C43A -36.8(9) . . . . ?
C16 C17B P2A Au2A -141.3(3) . . . . ?
C16 C17B P2A C32A -22.4(9) . . . . ?
C16 C17B P2A C38A 90.6(7) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C20 C21 C22 C23 3.6(15) . . . . ?
C21 C20 C25 C24 -0.7(12) . . . . ?
C21 C22 C23 P3 175.8(7) . . . . ?
C21 C22 C23 C24 -2.0(14) . . . . ?
C22 C23 C24 C25 -0.8(13) . . . . ?
C23 P3 C44 C45 99.2(9) . . . . ?
C23 P3 C44 C49 -79.0(9) . . . . ?
C23 P3 C50 C51 6.0(6) . . . . ?
C23 P3 C50 C55 -171.7(5) . . . . ?
C23 C24 C25 C20 2.2(12) . . . . ?
C25 C20 C21 C22 -2.2(13) . . . . ?
C26 C27 C28 C29 0.1(13) . . . . ?
C27 C26 C31 C30 1.6(13) . . . . ?
C27 C28 C29 P1 -174.0(7) . . . . ?
C27 C28 C29 C30 2.6(13) . . . . ?
C28 C29 C30 C31 -3.2(13) . . . . ?
C29 P1 C56 C57 2.5(7) . . . . ?
C29 P1 C56 C61 179.4(6) . . . . ?
C29 P1 C62 C67 -105.3(5) . . . . ?
C29 P1 C62 C63 72.7(5) . . . . ?
C29 C30 C31 C26 1.2(13) . . . . ?
C31 C26 C27 C28 -2.2(13) . . . . ?
C32B P2B C17B C18 151.9(10) . . . . ?
C32B P2B C17B C16 -21.0(16) . . . . ?
C32B P2B C38B C39B -106.7(16) . . . . ?
C32B P2B C38B C43B 68.1(18) . . . . ?
C32B C17 C32 C35B 0.0 . . . . ?
C17 C32B C37B C36B 0.0 . . . . ?
C17 C32 C35B C36B 0.0 . . . . ?
C32 C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C37B C32B C17 C32 0.0 . . . . ?
C38B P2B C17B C18 -93.2(11) . . . . ?
C38B P2B C17B C16 94.0(11) . . . . ?
C38B C39B C40A C41A 0.0 . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
C39B C40A C41A C42B 0.0 . . . . ?
C40A C41A C42B C43B 0.0 . . . . ?
C41A C42B C43B C38B 0.0 . . . . ?
C43B C38B C39B C40A 0.0 . . . . ?
C44 P3 C23 C22 168.1(8) . . . . ?
C44 P3 C23 C24 -14.1(8) . . . . ?
C44 P3 C50 C51 118.6(5) . . . . ?
C44 P3 C50 C55 -59.0(5) . . . . ?
C44 C45 C46 C47 2.3(19) . . . . ?
C45 C44 C49 C48 -0.5(17) . . . . ?
C45 C46 C47 C48 -3.3(19) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C44 -1(2) . . . . ?
C49 C44 C45 C46 -0.5(17) . . . . ?
C50 P3 C23 C22 -77.5(8) . . . . ?
C50 P3 C23 C24 100.4(7) . . . . ?
C50 P3 C44 C45 -13.6(9) . . . . ?
C50 P3 C44 C49 168.2(8) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 P1 C29 C28 91.6(7) . . . . ?
C56 P1 C29 C30 -84.9(7) . . . . ?
C56 P1 C62 C67 144.4(4) . . . . ?
C56 P1 C62 C63 -37.6(5) . . . . ?
C56 C57 C58 C59 0.9(13) . . . . ?
C57 C56 C61 C60 1.1(12) . . . . ?
C57 C58 C59 C60 -0.6(14) . . . . ?
C58 C59 C60 C61 0.4(14) . . . . ?
C59 C60 C61 C56 -0.7(13) . . . . ?
C61 C56 C57 C58 -1.2(12) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C66 C67 C62 P1 178.0(5) . . . . ?
C66 C67 C62 C63 0.0 . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C62 P1 C29 C28 -17.9(8) . . . . ?
C62 P1 C29 C30 165.5(7) . . . . ?
C62 P1 C56 C57 114.9(6) . . . . ?
C62 P1 C56 C61 -68.2(6) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
Au2A P2A C32A C33 -132.4(7) . . . . ?
Au2A P2A C32A C37A 48.8(8) . . . . ?
Au2A P2A C38A C39A 23.3(9) . . . . ?
Au2A P2A C38A C43A -158.6(6) . . . . ?
P2A C17B C16 C15 175.6(7) . . . . ?
P2A C32A C33 C34B -178.8(9) . . . . ?
P2A C32A C37A C36A 178.8(8) . . . . ?
P2A C38A C39A C40B 178.2(10) . . . . ?
P2A C38A C43A C42A -178.1(10) . . . . ?
C32A P2A C38A C39A -103.9(8) . . . . ?
C32A P2A C38A C43A 74.3(10) . . . . ?
C32A C33 C34B C35A 0.0 . . . . ?
C33 C32A C37A C36A 0.0 . . . . ?
C33 C34B C35A C36A 0.0 . . . . ?
C34B C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C37A C32A C33 C34B 0.0 . . . . ?
C38A P2A C32A C33 -2.9(10) . . . . ?
C38A P2A C32A C37A 178.3(7) . . . . ?
C38A C39A C40B C41B 0.0 . . . . ?
C39A C38A C43A C42A 0.0 . . . . ?
C39A C40B C41B C42A 0.0 . . . . ?
C40B C41B C42A C43A 0.0 . . . . ?
C41B C42A C43A C38A 0.0 . . . . ?
C43A C38A C39A C40B 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 87 electrons were 
found in a volume of 435 A^3 in 2 voids per unit cell. 
This is consistent with the presence of one molecule
ethanol and two molecules of acetone per unit cell 
which account for 90 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.084 0.214 0.726 126.9 28.8 '0.5 C5H12O2'
2 0.084 0.786 0.274 126.9 31.5 '0.5 C5H12O2'
3 0.500 0.500 0.000 181.4 28.8 '1 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ry405a
_database_code_depnum_ccdc_archive 'CCDC 2051760'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H100 Au6 Cl6 N4 O12 P6 Zn3'
_chemical_formula_sum            'C110 H100 Au6 Cl6 N4 O12 P6 Zn3'
_chemical_formula_weight         3446.36
_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 0.0137 0.0067 '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 -5.1040 5.8603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2692(3)
_cell_length_b                   16.5355(3)
_cell_length_c                   16.8719(3)
_cell_angle_alpha                106.060(2)
_cell_angle_beta                 104.914(2)
_cell_angle_gamma                104.036(2)
_cell_volume                     3235.46(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    67500
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    10.453
_exptl_absorpt_correction_T_max  0.0671
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 0 0.2812
6 8 -2 0.1367
-5 1 -8 0.1242
-4 0 8 0.1149
8 -1 -6 0.1566
1 -8 5 0.2331
4 0 -8 0.1376
-2 -8 -8 0.1815
-8 0 6 0.1398
4 -3 8 0.1971

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34599
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
 2289 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_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13813
_reflns_number_total             15365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.923
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         15365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.059
_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)+(0.0875P)²+0.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C27(H27A,H27B), C28(H28A,H28B), C42(H42A,
 H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_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
Au1 Au 0.69077(2) 0.97486(2) 0.45343(2) 0.04778(6) Uani 1 1 d . . . . .
Au2 Au 0.21880(2) 0.23972(2) 0.11078(2) 0.05122(6) Uani 1 1 d . . . . .
Au3 Au 0.84180(2) 0.57101(2) 0.85286(2) 0.05277(6) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.04232(15) Uani 1 2 d S T P . .
Zn2 Zn 0.32507(4) 0.58171(4) 0.54030(4) 0.04370(11) Uani 1 1 d . . . . .
Cl1 Cl 0.64733(10) 1.09871(8) 0.44690(9) 0.0671(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31019(13) 0.29423(9) 0.02880(9) 0.0779(4) Uani 1 1 d . . . . .
Cl3 Cl 1.00306(9) 0.66416(9) 0.85620(10) 0.0742(3) Uani 1 1 d . . . . .
P1 P 0.74392(7) 0.85732(6) 0.45629(6) 0.04348(18) Uani 1 1 d . . . . .
P2 P 0.14238(8) 0.17529(6) 0.19128(6) 0.04502(18) Uani 1 1 d . . . . .
P3 P 0.68887(8) 0.47000(7) 0.84498(6) 0.04741(19) Uani 1 1 d . . . . .
O1 O 0.5410(2) 0.61986(17) 0.48831(19) 0.0465(5) Uani 1 1 d . . . . .
O2 O 0.4135(2) 0.68071(18) 0.51439(19) 0.0480(5) Uani 1 1 d . . . . .
O3 O 0.4573(2) 0.55867(19) 0.61376(18) 0.0485(5) Uani 1 1 d . . . . .
O4 O 0.3755(3) 0.5219(3) 0.7032(3) 0.0652(8) Uani 1 1 d . . . . .
O5 O 0.3266(2) 0.47752(17) 0.44095(18) 0.0456(5) Uani 1 1 d . . . . .
O6 O 0.1964(3) 0.3812(2) 0.4625(2) 0.0560(6) Uani 1 1 d . . . . .
N1 N 0.1599(3) 0.5697(2) 0.4701(3) 0.0508(7) Uani 1 1 d . . . . .
N2 N 0.2812(3) 0.6598(2) 0.6387(3) 0.0543(8) Uani 1 1 d . . . . .
C1 C 0.1025(4) 0.5214(3) 0.3854(3) 0.0598(10) Uani 1 1 d . . . . .
H1 H 0.137029 0.489899 0.351098 0.072 Uiso 1 1 calc R . . . .
C2 C -0.0059(4) 0.5152(4) 0.3453(4) 0.0702(13) Uani 1 1 d . . . . .
H2 H -0.044314 0.480778 0.284531 0.084 Uiso 1 1 calc R . . . .
C3 C -0.0566(4) 0.5596(4) 0.3950(5) 0.0793(16) Uani 1 1 d . . . . .
H3 H -0.131238 0.555255 0.369105 0.095 Uiso 1 1 calc R . . . .
C4 C 0.0014(4) 0.6103(4) 0.4824(5) 0.0731(15) Uani 1 1 d . . . . .
H4 H -0.032347 0.642105 0.517279 0.088 Uiso 1 1 calc R . . . .
C5 C 0.1110(4) 0.6147(3) 0.5196(3) 0.0562(10) Uani 1 1 d . . . . .
C6 C 0.1799(4) 0.6656(3) 0.6130(4) 0.0591(10) Uani 1 1 d . . . . .
C7 C 0.1413(6) 0.7159(4) 0.6722(5) 0.0803(16) Uani 1 1 d . . . . .
H7 H 0.068861 0.718947 0.653844 0.096 Uiso 1 1 calc R . . . .
C8 C 0.2130(7) 0.7612(5) 0.7588(5) 0.095(2) Uani 1 1 d . . . . .
H8 H 0.189710 0.796324 0.800609 0.114 Uiso 1 1 calc R . . . .
C9 C 0.3153(7) 0.7555(4) 0.7839(4) 0.0847(17) Uani 1 1 d . . . . .
H9 H 0.364354 0.786528 0.843056 0.102 Uiso 1 1 calc R . . . .
C10 C 0.3481(5) 0.7037(3) 0.7220(3) 0.0659(11) Uani 1 1 d . . . . .
H10 H 0.420028 0.699452 0.739664 0.079 Uiso 1 1 calc R . . . .
C11 C 0.4976(3) 0.6806(2) 0.4941(2) 0.0417(6) Uani 1 1 d . . . . .
C12 C 0.5526(3) 0.7588(2) 0.4717(3) 0.0446(7) Uani 1 1 d . . . . .
H12A H 0.528245 0.809632 0.495102 0.053 Uiso 1 1 calc R . . . .
H12B H 0.528542 0.741426 0.406924 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6784(3) 0.7886(3) 0.5094(3) 0.0455(7) Uani 1 1 d . . . . .
H13A H 0.701594 0.735248 0.501664 0.055 Uiso 1 1 calc R . . . .
H13B H 0.703938 0.823230 0.573249 0.055 Uiso 1 1 calc R . . . .
C14 C 0.8911(3) 0.8917(3) 0.5186(3) 0.0467(7) Uani 1 1 d . . . . .
C15 C 0.9401(3) 0.9754(3) 0.5863(3) 0.0533(8) Uani 1 1 d . . . . .
H15 H 0.898554 1.014265 0.595983 0.064 Uiso 1 1 calc R . . . .
C16 C 1.0496(4) 1.0012(3) 0.6393(3) 0.0603(10) Uani 1 1 d . . . . .
H16 H 1.082624 1.057369 0.686547 0.072 Uiso 1 1 calc R . . . .
C17 C 1.1119(4) 0.9461(3) 0.6243(3) 0.0597(10) Uani 1 1 d . . . . .
H17 H 1.187149 0.964741 0.660986 0.072 Uiso 1 1 calc R . . . .
C18 C 1.0651(4) 0.8646(3) 0.5564(4) 0.0634(11) Uani 1 1 d . . . . .
H18 H 1.108364 0.827471 0.545720 0.076 Uiso 1 1 calc R . . . .
C19 C 0.9544(4) 0.8364(3) 0.5033(3) 0.0589(10) Uani 1 1 d . . . . .
H19 H 0.921800 0.779718 0.456794 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7216(3) 0.7818(3) 0.3467(3) 0.0482(8) Uani 1 1 d . . . . .
C21 C 0.7050(3) 0.8128(3) 0.2780(3) 0.0514(8) Uani 1 1 d . . . . .
H21 H 0.699343 0.870634 0.287482 0.062 Uiso 1 1 calc R . . . .
C22 C 0.6966(4) 0.7599(3) 0.1953(3) 0.0585(9) Uani 1 1 d . . . . .
H22 H 0.684704 0.781474 0.148175 0.070 Uiso 1 1 calc R . . . .
C23 C 0.7055(4) 0.6763(3) 0.1813(3) 0.0561(9) Uani 1 1 d . . . . .
H23 H 0.702630 0.641119 0.125155 0.067 Uiso 1 1 calc R . . . .
C24 C 0.7184(4) 0.6435(3) 0.2489(3) 0.0560(9) Uani 1 1 d . . . . .
H24 H 0.722896 0.585271 0.238824 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7250(3) 0.6955(3) 0.3312(3) 0.0513(8) Uani 1 1 d . . . . .
H25 H 0.731812 0.672309 0.377182 0.062 Uiso 1 1 calc R . . . .
C26 C 0.2546(3) 0.3991(2) 0.4199(3) 0.0448(7) Uani 1 1 d . . . . .
C27 C 0.2466(3) 0.3321(3) 0.3362(3) 0.0489(8) Uani 1 1 d . . . . .
H27A H 0.309651 0.309852 0.348775 0.059 Uiso 1 1 calc R . . . .
H27B H 0.254859 0.362839 0.294413 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1398(3) 0.2520(2) 0.2916(2) 0.0461(7) Uani 1 1 d . . . . .
H28A H 0.075965 0.272890 0.276884 0.055 Uiso 1 1 calc R . . . .
H28B H 0.130400 0.220202 0.332443 0.055 Uiso 1 1 calc R . . . .
C29 C 0.2272(3) 0.1147(3) 0.2340(2) 0.0472(7) Uani 1 1 d . . . . .
C30 C 0.3430(3) 0.1559(3) 0.2632(3) 0.0511(8) Uani 1 1 d . . . . .
H30 H 0.373418 0.209265 0.254038 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4125(4) 0.1187(3) 0.3053(3) 0.0558(9) Uani 1 1 d . . . . .
H31 H 0.490419 0.147849 0.326652 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3690(4) 0.0390(3) 0.3166(3) 0.0601(10) Uani 1 1 d . . . . .
H32 H 0.417043 0.013472 0.345197 0.072 Uiso 1 1 calc R . . . .
C33 C 0.2558(4) -0.0026(3) 0.2861(3) 0.0615(10) Uani 1 1 d . . . . .
H33 H 0.226080 -0.057373 0.293338 0.074 Uiso 1 1 calc R . . . .
C34 C 0.1846(4) 0.0347(3) 0.2448(3) 0.0536(8) Uani 1 1 d . . . . .
H34 H 0.106674 0.005353 0.224092 0.064 Uiso 1 1 calc R . . . .
C35 C 0.0010(3) 0.0997(3) 0.1339(3) 0.0497(8) Uani 1 1 d . . . . .
C36 C -0.0606(4) 0.0617(3) 0.1778(3) 0.0622(10) Uani 1 1 d . . . . .
H36 H -0.028246 0.075760 0.239224 0.075 Uiso 1 1 calc R . . . .
C37 C -0.1689(4) 0.0036(4) 0.1331(4) 0.0698(12) Uani 1 1 d . . . . .
H37 H -0.210888 -0.021379 0.163682 0.084 Uiso 1 1 calc R . . . .
C38 C -0.2148(4) -0.0174(4) 0.0434(4) 0.0744(14) Uani 1 1 d . . . . .
H38 H -0.287311 -0.059630 0.011486 0.089 Uiso 1 1 calc R . . . .
C39 C -0.1558(4) 0.0228(4) 0.0005(3) 0.0739(14) Uani 1 1 d . . . . .
H39 H -0.189855 0.010909 -0.060320 0.089 Uiso 1 1 calc R . . . .
C40 C -0.0474(4) 0.0805(4) 0.0443(3) 0.0609(10) Uani 1 1 d . . . . .
H40 H -0.006645 0.106460 0.013513 0.073 Uiso 1 1 calc R . . . .
C41 C 0.4526(3) 0.5298(3) 0.6773(3) 0.0477(7) Uani 1 1 d . . . . .
C42 C 0.5545(4) 0.5094(4) 0.7189(3) 0.0627(11) Uani 1 1 d . . . . .
H42A H 0.558823 0.457844 0.674674 0.075 Uiso 1 1 calc R . . . .
H42B H 0.620781 0.561418 0.733123 0.075 Uiso 1 1 calc R . . . .
C43 C 0.5594(3) 0.4889(3) 0.8000(3) 0.0501(8) Uani 1 1 d . . . . .
H43A H 0.495958 0.434857 0.786167 0.060 Uiso 1 1 calc R . . . .
H43B H 0.553642 0.539271 0.844559 0.060 Uiso 1 1 calc R . . . .
C44 C 0.6920(4) 0.4578(3) 0.9488(3) 0.0537(9) Uani 1 1 d . . . . .
C45 C 0.5974(4) 0.4378(3) 0.9705(3) 0.0608(10) Uani 1 1 d . . . . .
H45 H 0.528961 0.435364 0.932829 0.073 Uiso 1 1 calc R . . . .
C46 C 0.6032(5) 0.4213(4) 1.0472(4) 0.0691(12) Uani 1 1 d . . . . .
H46 H 0.538451 0.408154 1.062228 0.083 Uiso 1 1 calc R . . . .
C47 C 0.7019(6) 0.4237(4) 1.1023(3) 0.0761(15) Uani 1 1 d . . . . .
H47 H 0.704769 0.411222 1.154319 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7967(6) 0.4446(5) 1.0809(4) 0.0817(16) Uani 1 1 d . . . . .
H48 H 0.864935 0.446719 1.118657 0.098 Uiso 1 1 calc R . . . .
C49 C 0.7924(4) 0.4623(4) 1.0058(3) 0.0687(12) Uani 1 1 d . . . . .
H49 H 0.857965 0.477693 0.992214 0.082 Uiso 1 1 calc R . . . .
C50 C 0.6704(3) 0.3583(3) 0.7740(3) 0.0513(8) Uani 1 1 d . . . . .
C51 C 0.7233(4) 0.3476(3) 0.7132(3) 0.0584(9) Uani 1 1 d . . . . .
H51 H 0.770254 0.398421 0.708897 0.070 Uiso 1 1 calc R . . . .
C52 C 0.7072(4) 0.2609(3) 0.6575(3) 0.0625(10) Uani 1 1 d . . . . .
H52 H 0.743069 0.253334 0.615347 0.075 Uiso 1 1 calc R . . . .
C53 C 0.6403(4) 0.1879(3) 0.6640(3) 0.0641(11) Uani 1 1 d . . . . .
H53 H 0.630311 0.129711 0.626447 0.077 Uiso 1 1 calc R . . . .
C54 C 0.5873(5) 0.1976(3) 0.7240(3) 0.0679(12) Uani 1 1 d . . . . .
H54 H 0.541951 0.146113 0.728439 0.082 Uiso 1 1 calc R . . . .
C55 C 0.5996(4) 0.2827(3) 0.7786(3) 0.0633(11) Uani 1 1 d . . . . .
H55 H 0.560436 0.289378 0.818492 0.076 Uiso 1 1 calc R . . . .


_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
Au1 Cl1 2.2810(11) . ?
Au1 P1 2.2308(9) . ?
Au2 Au3 3.3512(3) 2_666 ?
Au2 Cl2 2.2845(11) . ?
Au2 P2 2.2346(9) . ?
Au3 Cl3 2.2903(12) . ?
Au3 P3 2.2404(10) . ?
Zn1 Zn2 3.0823(5) 2_666 ?
Zn1 Zn2 3.0824(5) . ?
Zn1 O1 2.003(3) 2_666 ?
Zn1 O1 2.003(3) . ?
Zn1 O3 2.177(3) . ?
Zn1 O3 2.177(3) 2_666 ?
Zn1 O5 2.150(2) . ?
Zn1 O5 2.150(2) 2_666 ?
Zn2 O2 1.994(3) . ?
Zn2 O3 2.056(3) . ?
Zn2 O5 2.053(3) . ?
Zn2 N1 2.137(3) . ?
Zn2 N2 2.108(4) . ?
P1 C13 1.826(4) . ?
P1 C14 1.821(4) . ?
P1 C20 1.824(4) . ?
P2 C28 1.826(4) . ?
P2 C29 1.821(4) . ?
P2 C35 1.810(4) . ?
P3 C43 1.828(4) . ?
P3 C44 1.809(4) . ?
P3 C50 1.820(4) . ?
O1 C11 1.268(4) . ?
O2 C11 1.249(4) . ?
O3 C41 1.298(5) . ?
O4 C41 1.206(5) . ?
O5 C26 1.300(5) . ?
O6 C26 1.222(5) . ?
N1 C1 1.332(6) . ?
N1 C5 1.357(5) . ?
N2 C6 1.337(6) . ?
N2 C10 1.331(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C5 C6 1.477(8) . ?
C6 C7 1.400(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.349(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.397(6) . ?
C14 C19 1.400(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 C25 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.495(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.409(6) . ?
C29 C34 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(6) . ?
C35 C40 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.515(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.489(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.387(6) . ?
C44 C49 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 C55 1.405(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(7) . ?
C55 H55 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 Au1 Cl1 175.61(4) . . ?
Cl2 Au2 Au3 83.85(4) . 2_666 ?
P2 Au2 Au3 102.95(3) . 2_666 ?
P2 Au2 Cl2 172.80(5) . . ?
Cl3 Au3 Au2 81.20(3) . 2_666 ?
P3 Au3 Au2 103.64(3) . 2_666 ?
P3 Au3 Cl3 175.05(5) . . ?
Zn2 Zn1 Zn2 180.0 2_666 . ?
O1 Zn1 Zn2 106.04(7) . 2_666 ?
O1 Zn1 Zn2 106.03(7) 2_666 . ?
O1 Zn1 Zn2 73.96(7) 2_666 2_666 ?
O1 Zn1 Zn2 73.96(7) . . ?
O1 Zn1 O1 180.00(15) 2_666 . ?
O1 Zn1 O3 88.91(11) 2_666 2_666 ?
O1 Zn1 O3 91.09(11) 2_666 . ?
O1 Zn1 O3 88.91(11) . . ?
O1 Zn1 O3 91.09(11) . 2_666 ?
O1 Zn1 O5 91.18(10) 2_666 2_666 ?
O1 Zn1 O5 88.81(10) 2_666 . ?
O1 Zn1 O5 91.18(10) . . ?
O1 Zn1 O5 88.82(10) . 2_666 ?
O3 Zn1 Zn2 41.75(7) 2_666 2_666 ?
O3 Zn1 Zn2 138.25(7) . 2_666 ?
O3 Zn1 Zn2 41.75(7) . . ?
O3 Zn1 Zn2 138.25(7) 2_666 . ?
O3 Zn1 O3 180.0 . 2_666 ?
O5 Zn1 Zn2 138.38(7) . 2_666 ?
O5 Zn1 Zn2 41.62(7) 2_666 2_666 ?
O5 Zn1 Zn2 41.62(7) . . ?
O5 Zn1 Zn2 138.38(7) 2_666 . ?
O5 Zn1 O3 102.03(10) . 2_666 ?
O5 Zn1 O3 77.97(10) 2_666 2_666 ?
O5 Zn1 O3 77.97(10) . . ?
O5 Zn1 O3 102.03(10) 2_666 . ?
O5 Zn1 O5 180.00(6) . 2_666 ?
O2 Zn2 Zn1 81.74(8) . . ?
O2 Zn2 O3 96.70(11) . . ?
O2 Zn2 O5 97.32(11) . . ?
O2 Zn2 N1 101.21(12) . . ?
O2 Zn2 N2 98.14(12) . . ?
O3 Zn2 Zn1 44.84(7) . . ?
O3 Zn2 N1 162.00(12) . . ?
O3 Zn2 N2 101.87(13) . . ?
O5 Zn2 Zn1 44.07(7) . . ?
O5 Zn2 O3 82.99(11) . . ?
O5 Zn2 N1 92.98(13) . . ?
O5 Zn2 N2 163.11(13) . . ?
N1 Zn2 Zn1 136.46(10) . . ?
N2 Zn2 Zn1 145.82(11) . . ?
N2 Zn2 N1 77.38(15) . . ?
C13 P1 Au1 115.71(13) . . ?
C14 P1 Au1 111.49(13) . . ?
C14 P1 C13 103.43(17) . . ?
C14 P1 C20 106.37(18) . . ?
C20 P1 Au1 112.58(14) . . ?
C20 P1 C13 106.46(18) . . ?
C28 P2 Au2 115.56(13) . . ?
C29 P2 Au2 109.10(13) . . ?
C29 P2 C28 102.35(17) . . ?
C35 P2 Au2 115.05(14) . . ?
C35 P2 C28 105.09(18) . . ?
C35 P2 C29 108.81(18) . . ?
C43 P3 Au3 114.97(14) . . ?
C44 P3 Au3 114.09(16) . . ?
C44 P3 C43 106.93(19) . . ?
C44 P3 C50 103.7(2) . . ?
C50 P3 Au3 111.24(14) . . ?
C50 P3 C43 104.97(19) . . ?
C11 O1 Zn1 133.9(2) . . ?
C11 O2 Zn2 124.2(2) . . ?
Zn2 O3 Zn1 93.41(11) . . ?
C41 O3 Zn1 127.8(2) . . ?
C41 O3 Zn2 121.9(2) . . ?
Zn2 O5 Zn1 94.30(10) . . ?
C26 O5 Zn1 119.5(2) . . ?
C26 O5 Zn2 117.6(2) . . ?
C1 N1 Zn2 126.2(3) . . ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Zn2 114.7(3) . . ?
C6 N2 Zn2 116.1(3) . . ?
C10 N2 Zn2 124.1(3) . . ?
C10 N2 C6 119.7(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.6(5) . . ?
N1 C5 C6 115.6(4) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 116.2(4) . . ?
N2 C6 C7 121.5(5) . . ?
C7 C6 C5 122.3(5) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(6) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.7(6) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O1 C11 C12 115.9(3) . . ?
O2 C11 O1 126.1(3) . . ?
O2 C11 C12 117.9(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.2(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
P1 C13 H13A 109.2 . . ?
P1 C13 H13B 109.2 . . ?
C12 C13 P1 112.0(2) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 P1 117.6(3) . . ?
C15 C14 C19 119.7(4) . . ?
C19 C14 P1 122.6(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 118.7(3) . . ?
C21 C20 C25 119.3(4) . . ?
C25 C20 P1 121.9(3) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
O5 C26 C27 113.6(3) . . ?
O6 C26 O5 124.1(3) . . ?
O6 C26 C27 122.3(3) . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C26 C27 C28 115.6(3) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
C27 C28 P2 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 P2 117.0(3) . . ?
C34 C29 P2 123.9(3) . . ?
C34 C29 C30 118.9(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P2 121.4(3) . . ?
C40 C35 P2 119.3(3) . . ?
C40 C35 C36 119.4(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
O3 C41 C42 114.3(3) . . ?
O4 C41 O3 123.3(4) . . ?
O4 C41 C42 122.3(4) . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 C41 115.9(4) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
P3 C43 H43A 109.4 . . ?
P3 C43 H43B 109.4 . . ?
C42 C43 P3 111.0(3) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 P3 122.3(3) . . ?
C45 C44 C49 119.3(4) . . ?
C49 C44 P3 118.2(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C51 C50 P3 120.0(3) . . ?
C51 C50 C55 119.6(4) . . ?
C55 C50 P3 120.3(3) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 120.3 . . ?
C54 C55 C50 119.4(5) . . ?
C54 C55 H55 120.3 . . ?

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
Au1 P1 C13 C12 53.0(3) . . . . ?
Au1 P1 C14 C15 28.6(3) . . . . ?
Au1 P1 C14 C19 -154.1(3) . . . . ?
Au1 P1 C20 C21 17.3(3) . . . . ?
Au1 P1 C20 C25 -165.2(3) . . . . ?
Au2 P2 C28 C27 -39.1(3) . . . . ?
Au2 P2 C29 C30 39.9(3) . . . . ?
Au2 P2 C29 C34 -144.9(3) . . . . ?
Au2 P2 C35 C36 -173.5(3) . . . . ?
Au2 P2 C35 C40 5.4(4) . . . . ?
Au3 P3 C43 C42 46.2(4) . . . . ?
Au3 P3 C44 C45 146.9(4) . . . . ?
Au3 P3 C44 C49 -37.9(4) . . . . ?
Au3 P3 C50 C51 -19.9(4) . . . . ?
Au3 P3 C50 C55 162.2(3) . . . . ?
Zn1 O1 C11 O2 3.8(6) . . . . ?
Zn1 O1 C11 C12 -174.5(3) . . . . ?
Zn1 O3 C41 O4 -131.7(4) . . . . ?
Zn1 O3 C41 C42 50.3(5) . . . . ?
Zn1 O5 C26 O6 103.1(4) . . . . ?
Zn1 O5 C26 C27 -78.5(3) . . . . ?
Zn2 O2 C11 O1 -1.4(5) . . . . ?
Zn2 O2 C11 C12 176.9(2) . . . . ?
Zn2 O3 C41 O4 -6.8(6) . . . . ?
Zn2 O3 C41 C42 175.1(3) . . . . ?
Zn2 O5 C26 O6 -9.9(5) . . . . ?
Zn2 O5 C26 C27 168.4(2) . . . . ?
Zn2 N1 C1 C2 178.1(4) . . . . ?
Zn2 N1 C5 C4 -178.0(3) . . . . ?
Zn2 N1 C5 C6 0.9(4) . . . . ?
Zn2 N2 C6 C5 1.5(5) . . . . ?
Zn2 N2 C6 C7 -179.6(4) . . . . ?
Zn2 N2 C10 C9 178.9(4) . . . . ?
P1 C14 C15 C16 175.3(3) . . . . ?
P1 C14 C19 C18 -176.4(4) . . . . ?
P1 C20 C21 C22 174.8(3) . . . . ?
P1 C20 C25 C24 -173.6(3) . . . . ?
P2 C29 C30 C31 172.8(3) . . . . ?
P2 C29 C34 C33 -173.5(4) . . . . ?
P2 C35 C36 C37 -179.8(4) . . . . ?
P2 C35 C40 C39 -179.7(4) . . . . ?
P3 C44 C45 C46 174.2(4) . . . . ?
P3 C44 C49 C48 -173.5(5) . . . . ?
P3 C50 C51 C52 -179.0(4) . . . . ?
P3 C50 C55 C54 -179.5(4) . . . . ?
O1 C11 C12 C13 -41.8(5) . . . . ?
O2 C11 C12 C13 139.8(3) . . . . ?
O3 C41 C42 C43 171.5(4) . . . . ?
O4 C41 C42 C43 -6.6(7) . . . . ?
O5 C26 C27 C28 -159.2(3) . . . . ?
O6 C26 C27 C28 19.2(5) . . . . ?
N1 C1 C2 C3 -0.9(8) . . . . ?
N1 C5 C6 N2 -1.6(5) . . . . ?
N1 C5 C6 C7 179.5(4) . . . . ?
N2 C6 C7 C8 1.1(8) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C1 N1 C5 C6 179.2(4) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 N1 0.2(7) . . . . ?
C3 C4 C5 C6 -178.7(4) . . . . ?
C4 C5 C6 N2 177.3(4) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C5 N1 C1 C2 0.1(7) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 N2 C10 C9 0.3(7) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C8 C9 C10 N2 0.2(9) . . . . ?
C10 N2 C6 C5 -179.9(4) . . . . ?
C10 N2 C6 C7 -1.0(7) . . . . ?
C11 C12 C13 P1 162.5(3) . . . . ?
C13 P1 C14 C15 -96.4(3) . . . . ?
C13 P1 C14 C19 80.9(4) . . . . ?
C13 P1 C20 C21 145.1(3) . . . . ?
C13 P1 C20 C25 -37.4(4) . . . . ?
C14 P1 C13 C12 175.2(3) . . . . ?
C14 P1 C20 C21 -105.1(3) . . . . ?
C14 P1 C20 C25 72.4(4) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 0.7(7) . . . . ?
C19 C14 C15 C16 -2.1(6) . . . . ?
C20 P1 C13 C12 -72.9(3) . . . . ?
C20 P1 C14 C15 151.7(3) . . . . ?
C20 P1 C14 C19 -31.1(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C20 C25 C24 3.8(6) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C20 -1.8(6) . . . . ?
C25 C20 C21 C22 -2.7(6) . . . . ?
C26 C27 C28 P2 -179.3(3) . . . . ?
C28 P2 C29 C30 -83.0(3) . . . . ?
C28 P2 C29 C34 92.2(4) . . . . ?
C28 P2 C35 C36 -45.3(4) . . . . ?
C28 P2 C35 C40 133.6(4) . . . . ?
C29 P2 C28 C27 79.3(3) . . . . ?
C29 P2 C35 C36 63.7(4) . . . . ?
C29 P2 C35 C40 -117.4(4) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C30 C29 C34 C33 1.6(6) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C29 0.0(7) . . . . ?
C34 C29 C30 C31 -2.7(6) . . . . ?
C35 P2 C28 C27 -167.0(3) . . . . ?
C35 P2 C29 C30 166.1(3) . . . . ?
C35 P2 C29 C34 -18.6(4) . . . . ?
C35 C36 C37 C38 0.9(8) . . . . ?
C36 C35 C40 C39 -0.8(7) . . . . ?
C36 C37 C38 C39 -3.6(9) . . . . ?
C37 C38 C39 C40 4.1(9) . . . . ?
C38 C39 C40 C35 -1.9(9) . . . . ?
C40 C35 C36 C37 1.3(8) . . . . ?
C41 C42 C43 P3 -177.8(4) . . . . ?
C43 P3 C44 C45 18.6(5) . . . . ?
C43 P3 C44 C49 -166.2(4) . . . . ?
C43 P3 C50 C51 105.0(4) . . . . ?
C43 P3 C50 C55 -72.8(4) . . . . ?
C44 P3 C43 C42 174.0(4) . . . . ?
C44 P3 C50 C51 -142.9(4) . . . . ?
C44 P3 C50 C55 39.2(4) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C45 C44 C49 C48 1.9(8) . . . . ?
C45 C46 C47 C48 1.2(9) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C44 -1.2(10) . . . . ?
C49 C44 C45 C46 -0.9(8) . . . . ?
C50 P3 C43 C42 -76.4(4) . . . . ?
C50 P3 C44 C45 -92.0(4) . . . . ?
C50 P3 C44 C49 83.2(4) . . . . ?
C50 C51 C52 C53 -0.4(7) . . . . ?
C51 C50 C55 C54 2.6(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 1.1(8) . . . . ?
C53 C54 C55 C50 -2.6(8) . . . . ?
C55 C50 C51 C52 -1.1(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 143 electrons were 
found in a volume of 736 A^3 in 1 void per unit cell. 
This is consistent with the presence of 4 disordered 
molecules of THF per unit cell which account for 160 
electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.952 -0.452 1.000 734.5 143.0 '4 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
