#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:02:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180328 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/42/7154241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7154241
loop_
_publ_author_name
'Moro, Artur J.'
'Rome, Bertrand'
'Aguiló, Elisabet'
'Arcau, Julià'
'Puttreddy, Rakesh'
'Rissanen, Kari'
'Lima, João Carlos'
'Rodríguez, Laura'
_publ_section_title
;
 A coumarin based gold(i)-alkynyl complex: a new class of supramolecular
 hydrogelators.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2026
_journal_page_last               2033
_journal_paper_doi               10.1039/c4ob02077d
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C63 H69 Au3 N9 O15 P3, C H2 Cl2'
_chemical_formula_sum            'C64 H71 Au3 Cl2 N9 O15 P3'
_chemical_formula_weight         1961.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2014-09-26 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.863(3)
_cell_angle_beta                 90.585(3)
_cell_angle_gamma                105.420(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8818(3)
_cell_length_b                   16.2625(6)
_cell_length_c                   26.4923(9)
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.6970
_cell_measurement_theta_min      4.0760
_cell_volume                     3649.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
  1 omega  -71.00   31.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   77.0000  -60.0000 102

  2 omega -113.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -57.0000  120.0000 97

  3 omega   39.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 38

  4 omega   44.00   78.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 34

  5 omega   36.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 55

  6 omega   36.00   76.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 40

  7 omega   38.00  137.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  120.0000 99

  8 omega   40.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 59

  9 omega   42.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 49

 10 omega   36.00  102.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 66

 11 omega -113.00  -13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -57.0000  -30.0000 100

 12 omega -116.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -37.0000 -150.0000 99

 13 omega    1.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1176  -99.0000   90.0000 81

 14 omega   84.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 25

 15 omega   84.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0375383000
_diffrn_orient_matrix_UB_12      0.0931142000
_diffrn_orient_matrix_UB_13      0.0279356000
_diffrn_orient_matrix_UB_21      0.1390130000
_diffrn_orient_matrix_UB_22      -0.0147018000
_diffrn_orient_matrix_UB_23      0.0293245000
_diffrn_orient_matrix_UB_31      0.1082619000
_diffrn_orient_matrix_UB_32      0.0311774000
_diffrn_orient_matrix_UB_33      -0.0426011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19902
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.973
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.1258
_exptl_crystal_size_mid          0.0425
_exptl_crystal_size_min          0.0349
_platon_squeeze_details
;
;
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0415
_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)+(0.0621P)²+4.8550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10358
_reflns_number_total             12079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ob02077d2.cif
_cod_data_source_block           dapta-cum7sqz
_cod_depositor_comments          'Adding full bibliography for 7154241.cif.'
_cod_database_code               7154241
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C101 H200 N8 P4 Au4'
_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.
;
_reflns_odcompleteness_completeness 93.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) = Uanis(C2)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C24(H24A,H24B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C45(H45A,H45B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C25(H25), C27(H27), C28(H28),
 C32(H32), C33(H33), C46(H46), C48(H48), C49(H49), C53(H53), C54(H54)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Au1 Au 0.90842(3) 0.39030(2) 0.25506(2) 0.02934(8) Uani 1 1 d . .
Au2 Au 0.54662(3) 0.34059(2) 0.26664(2) 0.03056(9) Uani 1 1 d . .
Au3 Au 0.24835(3) 0.40297(2) 0.29297(2) 0.03341(9) Uani 1 1 d . .
P1 P 0.5808(2) 0.31937(12) 0.34846(7) 0.0337(4) Uani 1 1 d . .
P2 P 0.8944(2) 0.26837(11) 0.19933(7) 0.0314(4) Uani 1 1 d . .
P3 P 0.3607(2) 0.53126(11) 0.26686(8) 0.0369(4) Uani 1 1 d . .
O1 O 0.5606(9) 0.3176(5) 0.0665(3) 0.070(2) Uani 1 1 d . .
O2 O 0.7873(7) 0.5264(4) -0.0406(3) 0.0526(15) Uani 1 1 d . .
O3 O 0.8838(9) 0.6232(5) -0.0913(3) 0.072(2) Uani 1 1 d . .
O4 O 0.8834(8) 0.3225(4) 0.4975(2) 0.0608(18) Uani 1 1 d . .
O5 O 0.7016(8) 0.5221(4) 0.4752(2) 0.0538(15) Uani 1 1 d . .
O6 O 1.1056(8) 0.6787(4) 0.3907(3) 0.0587(17) Uani 1 1 d . .
O7 O 1.4410(8) 0.9327(4) 0.3513(3) 0.0580(16) Uani 1 1 d . .
O8 O 1.6086(9) 1.0525(5) 0.3351(4) 0.081(2) Uani 1 1 d . .
O9 O 1.1348(12) 0.0540(6) 0.1132(4) 0.095(3) Uani 1 1 d . .
O10 O 0.8972(11) 0.0358(4) 0.2394(3) 0.077(2) Uani 1 1 d . .
O11 O 0.1064(7) 0.1323(4) 0.3892(2) 0.0486(14) Uani 1 1 d . .
O12 O -0.2376(7) -0.1391(4) 0.4090(3) 0.0539(15) Uani 1 1 d . .
O13 O -0.3985(9) -0.2666(5) 0.4140(4) 0.082(3) Uani 1 1 d . .
O14 O 0.4820(12) 0.5635(5) 0.1171(3) 0.093(3) Uani 1 1 d . U
O15 O 0.7768(8) 0.7399(4) 0.2056(3) 0.0602(17) Uani 1 1 d . .
N1 N 0.5595(9) 0.3856(5) 0.4490(3) 0.0480(17) Uani 1 1 d . .
N2 N 0.4971(8) 0.2292(5) 0.4259(3) 0.0496(18) Uani 1 1 d . .
N3 N 0.7797(8) 0.2831(5) 0.4174(3) 0.0499(18) Uani 1 1 d . .
N4 N 0.8021(9) 0.1666(4) 0.1103(3) 0.0452(16) Uani 1 1 d . .
N5 N 0.7672(9) 0.0917(4) 0.1863(3) 0.0473(17) Uani 1 1 d . .
N6 N 1.0656(9) 0.1742(5) 0.1433(3) 0.0467(16) Uani 1 1 d . .
N7 N 0.3652(12) 0.6195(5) 0.1847(4) 0.076(3) Uani 1 1 d . .
N8 N 0.3896(9) 0.6996(4) 0.2693(4) 0.063(2) Uani 1 1 d . .
N9 N 0.6316(7) 0.6560(4) 0.2581(3) 0.0424(15) Uani 1 1 d . .
C1 C 0.5150(8) 0.3554(5) 0.1934(3) 0.0338(15) Uani 1 1 d . .
C2 C 0.4976(13) 0.3630(8) 0.1500(4) 0.0645(19) Uani 1 1 d . .
C3 C 0.4900(13) 0.3759(8) 0.0971(4) 0.0645(19) Uani 1 1 d . U
H3A H 0.3795 0.3654 0.0852 0.077 Uiso 1 1 calc R .
H3B H 0.5458 0.4361 0.0937 0.077 Uiso 1 1 calc R .
C4 C 0.6693(11) 0.4253(6) 0.0124(3) 0.047(2) Uani 1 1 d . .
H4 H 0.6050 0.4613 0.0246 0.056 Uiso 1 1 calc R .
C5 C 0.6579(11) 0.3476(6) 0.0306(3) 0.046(2) Uani 1 1 d . .
C6 C 0.7500(12) 0.2943(6) 0.0115(3) 0.052(2) Uani 1 1 d . .
H6 H 0.7390 0.2405 0.0233 0.063 Uiso 1 1 calc R .
C7 C 0.8569(13) 0.3196(6) -0.0245(3) 0.057(2) Uani 1 1 d . .
H7 H 0.9214 0.2837 -0.0365 0.068 Uiso 1 1 calc R .
C8 C 0.8722(11) 0.3977(6) -0.0437(3) 0.048(2) Uani 1 1 d . .
C9 C 0.7781(10) 0.4486(6) -0.0243(3) 0.0453(19) Uani 1 1 d . .
C10 C 0.8871(11) 0.5564(7) -0.0772(4) 0.059(3) Uani 1 1 d . .
C11 C 0.9871(12) 0.5026(7) -0.0978(4) 0.061(3) Uani 1 1 d . .
H11 H 1.0563 0.5204 -0.1238 0.073 Uiso 1 1 calc R .
C12 C 0.9813(13) 0.4294(7) -0.0804(4) 0.062(3) Uani 1 1 d . .
H12 H 1.0515 0.3970 -0.0926 0.075 Uiso 1 1 calc R .
C13 C 0.7685(10) 0.2989(7) 0.3643(3) 0.049(2) Uani 1 1 d . .
H13A H 0.7806 0.2482 0.3411 0.059 Uiso 1 1 calc R .
H13B H 0.8550 0.3492 0.3589 0.059 Uiso 1 1 calc R .
C14 C 0.4544(10) 0.2256(6) 0.3719(3) 0.048(2) Uani 1 1 d . .
H14A H 0.3436 0.2258 0.3679 0.058 Uiso 1 1 calc R .
H14B H 0.4677 0.1719 0.3521 0.058 Uiso 1 1 calc R .
C15 C 0.5522(11) 0.4049(6) 0.3973(3) 0.0459(19) Uani 1 1 d . .
H15A H 0.6334 0.4590 0.3945 0.055 Uiso 1 1 calc R .
H15B H 0.4491 0.4147 0.3904 0.055 Uiso 1 1 calc R .
C16 C 0.4668(10) 0.3010(7) 0.4582(4) 0.053(2) Uani 1 1 d . .
H16A H 0.4865 0.2949 0.4942 0.064 Uiso 1 1 calc R .
H16B H 0.3547 0.2982 0.4537 0.064 Uiso 1 1 calc R .
C17 C 0.6502(11) 0.2160(6) 0.4329(4) 0.052(2) Uani 1 1 d . .
H17A H 0.6511 0.1599 0.4131 0.062 Uiso 1 1 calc R .
H17B H 0.6683 0.2124 0.4693 0.062 Uiso 1 1 calc R .
C18 C 0.8875(11) 0.3349(6) 0.4528(3) 0.050(2) Uani 1 1 d . .
C19 C 1.0086(12) 0.4065(8) 0.4362(4) 0.065(3) Uani 1 1 d . .
H19A H 0.9595 0.4494 0.4260 0.098 Uiso 1 1 calc GR .
H19B H 1.0610 0.3840 0.4072 0.098 Uiso 1 1 calc GR .
H19C H 1.0856 0.4335 0.4645 0.098 Uiso 1 1 calc GR .
C20 C 0.6350(10) 0.4516(6) 0.4859(3) 0.0446(19) Uani 1 1 d . .
C21 C 0.6329(11) 0.4315(7) 0.5401(3) 0.054(2) Uani 1 1 d . .
H21A H 0.6880 0.4835 0.5632 0.080 Uiso 1 1 calc GR .
H21B H 0.6851 0.3859 0.5423 0.080 Uiso 1 1 calc GR .
H21C H 0.5245 0.4121 0.5499 0.080 Uiso 1 1 calc GR .
C22 C 0.9182(8) 0.4956(5) 0.3081(3) 0.0345(16) Uani 1 1 d . .
C23 C 0.9306(10) 0.5481(5) 0.3421(4) 0.0441(19) Uani 1 1 d . .
C24 C 0.9497(13) 0.6163(6) 0.3877(4) 0.061(3) Uani 1 1 d . U
H24A H 0.8681 0.6472 0.3857 0.073 Uiso 1 1 calc R .
H24B H 0.9357 0.5889 0.4191 0.073 Uiso 1 1 calc R .
C25 C 1.2736(12) 0.8068(5) 0.3711(4) 0.054(2) Uani 1 1 d . .
H25 H 1.3527 0.8011 0.3937 0.065 Uiso 1 1 calc R .
C26 C 1.1202(12) 0.7457(5) 0.3627(4) 0.050(2) Uani 1 1 d . .
C27 C 1.0061(11) 0.7532(6) 0.3313(4) 0.058(3) Uani 1 1 d . .
H27 H 0.9073 0.7116 0.3275 0.069 Uiso 1 1 calc R .
C28 C 1.0354(12) 0.8221(6) 0.3050(4) 0.058(2) Uani 1 1 d . .
H28 H 0.9551 0.8268 0.2825 0.070 Uiso 1 1 calc R .
C29 C 1.1810(12) 0.8873(6) 0.3098(4) 0.056(2) Uani 1 1 d . .
C30 C 1.2934(11) 0.8746(5) 0.3429(4) 0.050(2) Uani 1 1 d . .
C31 C 1.4783(13) 1.0034(7) 0.3257(4) 0.067(3) Uani 1 1 d . .
C32 C 1.3610(13) 1.0162(7) 0.2921(5) 0.071(3) Uani 1 1 d . .
H32 H 1.3850 1.0643 0.2740 0.085 Uiso 1 1 calc R .
C33 C 1.2157(13) 0.9598(7) 0.2858(4) 0.063(3) Uani 1 1 d . .
H33 H 1.1377 0.9706 0.2649 0.076 Uiso 1 1 calc R .
C34 C 1.0829(9) 0.2514(5) 0.1809(4) 0.0441(19) Uani 1 1 d . .
H34A H 1.1444 0.3024 0.1665 0.053 Uiso 1 1 calc R .
H34B H 1.1417 0.2459 0.2117 0.053 Uiso 1 1 calc R .
C35 C 0.7829(10) 0.1690(5) 0.2227(3) 0.0406(17) Uani 1 1 d . .
H35A H 0.8359 0.1629 0.2545 0.049 Uiso 1 1 calc R .
H35B H 0.6773 0.1744 0.2311 0.049 Uiso 1 1 calc R .
C36 C 0.7953(10) 0.2504(5) 0.1368(3) 0.0404(17) Uani 1 1 d . .
H36A H 0.6850 0.2515 0.1405 0.048 Uiso 1 1 calc R .
H36B H 0.8467 0.2966 0.1169 0.048 Uiso 1 1 calc R .
C37 C 0.9587(11) 0.1636(6) 0.0983(4) 0.052(2) Uani 1 1 d . .
H37A H 1.0033 0.2096 0.0774 0.063 Uiso 1 1 calc R .
H37B H 0.9533 0.1076 0.0772 0.063 Uiso 1 1 calc R .
C38 C 0.7101(11) 0.0957(5) 0.1345(4) 0.052(2) Uani 1 1 d . .
H38A H 0.7076 0.0408 0.1126 0.062 Uiso 1 1 calc R .
H38B H 0.6013 0.1003 0.1362 0.062 Uiso 1 1 calc R .
C39 C 1.1478(13) 0.1165(6) 0.1466(4) 0.056(2) Uani 1 1 d . .
C40 C 1.2563(13) 0.1293(6) 0.1931(5) 0.071(3) Uani 1 1 d . .
H40A H 1.3401 0.1827 0.1935 0.106 Uiso 1 1 calc GR .
H40B H 1.3018 0.0804 0.1918 0.106 Uiso 1 1 calc GR .
H40C H 1.1974 0.1332 0.2240 0.106 Uiso 1 1 calc GR .
C41 C 0.8273(12) 0.0280(6) 0.1983(5) 0.061(3) Uani 1 1 d . .
C42 C 0.8027(15) -0.0542(6) 0.1614(5) 0.078(4) Uani 1 1 d . .
H42A H 0.8814 -0.0460 0.1355 0.117 Uiso 1 1 calc GR .
H42B H 0.6980 -0.0693 0.1447 0.117 Uiso 1 1 calc GR .
H42C H 0.8127 -0.1008 0.1799 0.117 Uiso 1 1 calc GR .
C43 C 0.1439(8) 0.2912(4) 0.3180(3) 0.0322(15) Uani 1 1 d . .
C44 C 0.0767(9) 0.2247(5) 0.3315(3) 0.0441(19) Uani 1 1 d . .
C45 C 0.0012(10) 0.1435(5) 0.3514(4) 0.047(2) Uani 1 1 d . .
H45A H -0.0988 0.1469 0.3665 0.056 Uiso 1 1 calc R .
H45B H -0.0207 0.0942 0.3235 0.056 Uiso 1 1 calc R .
C46 C -0.0740(11) -0.0045(5) 0.3979(3) 0.0447(19) Uani 1 1 d . .
H46 H -0.1537 0.0047 0.3769 0.054 Uiso 1 1 calc R .
C47 C 0.0677(10) 0.0557(5) 0.4080(3) 0.0425(18) Uani 1 1 d . .
C48 C 0.1863(11) 0.0435(6) 0.4395(3) 0.050(2) Uani 1 1 d . .
H48 H 0.2836 0.0862 0.4458 0.060 Uiso 1 1 calc R .
C49 C 0.1596(12) -0.0309(6) 0.4610(3) 0.051(2) Uani 1 1 d . .
H49 H 0.2384 -0.0395 0.4826 0.061 Uiso 1 1 calc R .
C50 C 0.0171(11) -0.0944(5) 0.4514(3) 0.0443(19) Uani 1 1 d . .
C51 C -0.0953(10) -0.0798(5) 0.4198(3) 0.0453(19) Uani 1 1 d . .
C52 C -0.2741(13) -0.2182(6) 0.4280(4) 0.063(3) Uani 1 1 d . .
C53 C -0.1592(12) -0.2316(6) 0.4611(4) 0.056(2) Uani 1 1 d . .
H53 H -0.1816 -0.2831 0.4761 0.068 Uiso 1 1 calc R .
C54 C -0.0183(13) -0.1730(6) 0.4720(4) 0.056(2) Uani 1 1 d . .
H54 H 0.0573 -0.1847 0.4935 0.067 Uiso 1 1 calc R .
C55 C 0.3093(13) 0.5341(6) 0.2004(4) 0.068(3) Uani 1 1 d . .
H55A H 0.3537 0.4931 0.1783 0.082 Uiso 1 1 calc R .
H55B H 0.1941 0.5144 0.1950 0.082 Uiso 1 1 calc R .
C56 C 0.3115(10) 0.6284(5) 0.2960(5) 0.063(3) Uani 1 1 d . .
H56A H 0.1969 0.6196 0.2934 0.075 Uiso 1 1 calc R .
H56B H 0.3462 0.6416 0.3325 0.075 Uiso 1 1 calc R .
C57 C 0.5731(9) 0.5746(5) 0.2765(4) 0.046(2) Uani 1 1 d . .
H57A H 0.6018 0.5819 0.3134 0.055 Uiso 1 1 calc R .
H57B H 0.6242 0.5324 0.2587 0.055 Uiso 1 1 calc R .
C58 C 0.5577(10) 0.7228(5) 0.2794(4) 0.053(2) Uani 1 1 d . .
H58A H 0.5799 0.7351 0.3168 0.064 Uiso 1 1 calc R .
H58B H 0.6053 0.7763 0.2651 0.064 Uiso 1 1 calc R .
C59 C 0.3338(12) 0.6910(6) 0.2174(6) 0.079(4) Uani 1 1 d . .
H59A H 0.3830 0.7449 0.2036 0.094 Uiso 1 1 calc R .
H59B H 0.2195 0.6837 0.2167 0.094 Uiso 1 1 calc R .
C60 C 0.4470(14) 0.6252(7) 0.1404(5) 0.072(3) Uani 1 1 d . U
C61 C 0.4929(17) 0.7116(7) 0.1200(5) 0.097(5) Uani 1 1 d . .
H61A H 0.5160 0.7021 0.0839 0.146 Uiso 1 1 calc GR .
H61B H 0.5857 0.7496 0.1395 0.146 Uiso 1 1 calc GR .
H61C H 0.4064 0.7385 0.1236 0.146 Uiso 1 1 calc GR .
C62 C 0.7414(9) 0.6714(5) 0.2221(3) 0.0436(19) Uani 1 1 d . .
C63 C 0.8121(10) 0.6000(6) 0.2026(4) 0.053(2) Uani 1 1 d . .
H63A H 0.8430 0.5751 0.2314 0.079 Uiso 1 1 calc GR .
H63B H 0.9043 0.6228 0.1836 0.079 Uiso 1 1 calc GR .
H63C H 0.7353 0.5553 0.1800 0.079 Uiso 1 1 calc GR .
Cl1 Cl 0.3969(5) -0.0796(2) 0.16082(18) 0.1068(12) Uani 1 1 d . .
Cl2 Cl 0.0803(4) -0.1902(2) 0.14889(16) 0.0932(10) Uani 1 1 d . .
C64 C 0.2322(15) -0.1180(9) 0.1212(7) 0.095(5) Uani 1 1 d . .
H64A H 0.2586 -0.1481 0.0888 0.114 Uiso 1 1 calc R .
H64B H 0.1948 -0.0689 0.1131 0.114 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -3 0 0.0737 6.0000 -3.0000 0.0002 -0.0541 0.8782 0.5560
-6 3 2 0.0479 -6.0000 2.5001 1.9998 0.0634 -0.8122 -0.6568
0 5 -16 0.0177 -0.0001 4.9992 -15.9999 0.0185 -0.5427 0.8375
1 -5 15 0.0139 1.0001 -5.4993 14.9999 -0.0555 0.6597 -0.7022
-1 5 -16 0.0210 -1.0001 5.4992 -15.9999 0.0275 -0.6891 0.7448
1 6 -15 0.0183 0.9999 5.9992 -14.9998 0.1771 -0.3891 0.9343
1 -7 14 0.0174 1.0001 -7.4993 13.9998 -0.2697 0.6598 -0.7219
-5 7 7 0.0433 -5.0000 6.5002 7.0002 0.6131 -0.5854 -0.6369
1 0 17 0.0128 1.0000 -0.4993 17.0003 0.4660 0.6449 -0.6315
0 0 -17 0.0185 -0.0000 0.4993 -17.0002 -0.4284 -0.5059 0.7398
-2 10 3 0.0279 -2.0000 9.9999 3.0005 0.9399 -0.3371 -0.0326
1 7 10 0.0116 1.0000 7.0002 10.0006 0.9687 0.3294 -0.0995
-1 -7 -9 0.0230 -1.0000 -7.0002 -9.0006 -0.9408 -0.3000 0.0569
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
Au3 Au1 Au2 152.021(13) 1_655 .
P2 Au1 Au2 92.40(5) . .
P2 Au1 Au3 92.49(5) . 1_655
C22 Au1 Au2 86.6(2) . .
C22 Au1 Au3 87.0(2) . 1_655
C22 Au1 P2 176.9(2) . .
Au1 Au2 Au3 147.611(12) . .
P1 Au2 Au1 90.52(5) . .
P1 Au2 Au3 91.44(5) . .
C1 Au2 Au1 89.73(19) . .
C1 Au2 Au3 89.31(19) . .
C1 Au2 P1 178.2(2) . .
Au1 Au3 Au2 144.136(14) 1_455 .
P3 Au3 Au1 96.20(5) . 1_455
P3 Au3 Au2 90.50(5) . .
C43 Au3 Au1 82.87(19) . 1_455
C43 Au3 Au2 91.36(19) . .
C43 Au3 P3 177.9(2) . .
C13 P1 Au2 115.4(3) . .
C14 P1 Au2 119.8(3) . .
C14 P1 C13 97.1(4) . .
C14 P1 C15 99.5(4) . .
C15 P1 Au2 115.0(3) . .
C15 P1 C13 107.6(4) . .
C34 P2 Au1 115.1(3) . .
C34 P2 C35 106.6(4) . .
C35 P2 Au1 113.3(3) . .
C36 P2 Au1 121.1(3) . .
C36 P2 C34 100.0(4) . .
C36 P2 C35 98.4(4) . .
C55 P3 Au3 113.1(3) . .
C55 P3 C57 107.6(5) . .
C56 P3 Au3 120.1(3) . .
C56 P3 C55 99.0(5) . .
C56 P3 C57 96.3(4) . .
C57 P3 Au3 118.0(3) . .
C5 O1 C3 118.8(8) . .
C10 O2 C9 122.1(8) . .
C26 O6 C24 116.0(8) . .
C31 O7 C30 119.4(8) . .
C47 O11 C45 116.9(7) . .
C51 O12 C52 121.7(8) . .
C15 N1 C16 116.6(7) . .
C20 N1 C15 117.4(8) . .
C20 N1 C16 125.4(7) . .
C16 N2 C14 113.6(7) . .
C16 N2 C17 116.0(7) . .
C17 N2 C14 111.8(8) . .
C17 N3 C13 115.6(7) . .
C18 N3 C13 123.3(8) . .
C18 N3 C17 120.3(8) . .
C37 N4 C36 113.1(7) . .
C37 N4 C38 116.1(7) . .
C38 N4 C36 111.9(7) . .
C35 N5 C38 115.3(6) . .
C41 N5 C35 120.0(8) . .
C41 N5 C38 123.8(8) . .
C34 N6 C37 117.1(7) . .
C39 N6 C34 123.2(8) . .
C39 N6 C37 119.6(8) . .
C59 N7 C55 117.1(11) . .
C60 N7 C55 117.3(10) . .
C60 N7 C59 125.6(8) . .
C58 N8 C56 110.9(8) . .
C59 N8 C56 114.1(8) . .
C59 N8 C58 117.5(9) . .
C57 N9 C58 114.3(7) . .
C62 N9 C57 124.7(7) . .
C62 N9 C58 121.0(7) . .
C2 C1 Au2 178.9(8) . .
C1 C2 C3 175.3(13) . .
O1 C3 C2 109.4(8) . .
O1 C3 H3A 109.8 . .
O1 C3 H3B 109.8 . .
C2 C3 H3A 109.8 . .
C2 C3 H3B 109.8 . .
H3A C3 H3B 108.2 . .
C5 C4 H4 121.0 . .
C5 C4 C9 117.9(8) . .
C9 C4 H4 121.0 . .
O1 C5 C4 124.5(8) . .
O1 C5 C6 115.0(8) . .
C4 C5 C6 120.5(8) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(8) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.4 . .
C6 C7 C8 121.2(9) . .
C8 C7 H7 119.4 . .
C7 C8 C12 124.8(9) . .
C9 C8 C7 117.4(8) . .
C9 C8 C12 117.8(8) . .
O2 C9 C4 116.0(8) . .
O2 C9 C8 121.0(8) . .
C8 C9 C4 123.0(8) . .
O2 C10 C11 117.2(8) . .
O3 C10 O2 118.4(11) . .
O3 C10 C11 124.5(10) . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.2(10) . .
C12 C11 H11 119.9 . .
C8 C12 H12 119.1 . .
C11 C12 C8 121.8(10) . .
C11 C12 H12 119.1 . .
P1 C13 H13A 109.2 . .
P1 C13 H13B 109.2 . .
N3 C13 P1 112.1(6) . .
N3 C13 H13A 109.2 . .
N3 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
P1 C14 H14A 110.0 . .
P1 C14 H14B 110.0 . .
N2 C14 P1 108.6(6) . .
N2 C14 H14A 110.0 . .
N2 C14 H14B 110.0 . .
H14A C14 H14B 108.3 . .
P1 C15 H15A 108.8 . .
P1 C15 H15B 108.8 . .
N1 C15 P1 113.7(6) . .
N1 C15 H15A 108.8 . .
N1 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
N1 C16 H16A 108.5 . .
N1 C16 H16B 108.5 . .
N2 C16 N1 115.1(7) . .
N2 C16 H16A 108.5 . .
N2 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
N2 C17 N3 114.9(7) . .
N2 C17 H17A 108.5 . .
N2 C17 H17B 108.5 . .
N3 C17 H17A 108.5 . .
N3 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
O4 C18 N3 120.4(9) . .
O4 C18 C19 121.1(8) . .
N3 C18 C19 118.5(8) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 N1 121.2(8) . .
O5 C20 C21 122.3(8) . .
N1 C20 C21 116.5(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 Au1 170.7(7) . .
C22 C23 C24 178.4(10) . .
O6 C24 C23 111.3(8) . .
O6 C24 H24A 109.4 . .
O6 C24 H24B 109.4 . .
C23 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C26 C25 H25 123.3 . .
C30 C25 H25 123.3 . .
C30 C25 C26 113.4(9) . .
O6 C26 C25 111.8(8) . .
C27 C26 O6 124.0(9) . .
C27 C26 C25 124.2(9) . .
C26 C27 H27 120.7 . .
C26 C27 C28 118.6(9) . .
C28 C27 H27 120.7 . .
C27 C28 H28 118.4 . .
C27 C28 C29 123.1(9) . .
C29 C28 H28 118.4 . .
C30 C29 C28 114.8(9) . .
C33 C29 C28 125.9(10) . .
C33 C29 C30 119.3(9) . .
O7 C30 C29 121.3(8) . .
C25 C30 O7 112.8(9) . .
C25 C30 C29 125.9(9) . .
O7 C31 C32 118.7(9) . .
O8 C31 O7 116.4(10) . .
O8 C31 C32 124.8(11) . .
C31 C32 H32 119.7 . .
C33 C32 C31 120.6(11) . .
C33 C32 H32 119.7 . .
C29 C33 H33 119.7 . .
C32 C33 C29 120.5(10) . .
C32 C33 H33 119.7 . .
P2 C34 H34A 109.1 . .
P2 C34 H34B 109.1 . .
N6 C34 P2 112.3(6) . .
N6 C34 H34A 109.1 . .
N6 C34 H34B 109.1 . .
H34A C34 H34B 107.9 . .
P2 C35 H35A 108.9 . .
P2 C35 H35B 108.9 . .
N5 C35 P2 113.4(6) . .
N5 C35 H35A 108.9 . .
N5 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
P2 C36 H36A 109.9 . .
P2 C36 H36B 109.9 . .
N4 C36 P2 108.7(5) . .
N4 C36 H36A 109.9 . .
N4 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
N4 C37 N6 114.5(7) . .
N4 C37 H37A 108.6 . .
N4 C37 H37B 108.6 . .
N6 C37 H37A 108.6 . .
N6 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
N4 C38 N5 115.2(7) . .
N4 C38 H38A 108.5 . .
N4 C38 H38B 108.5 . .
N5 C38 H38A 108.5 . .
N5 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
O9 C39 N6 121.5(10) . .
O9 C39 C40 120.2(9) . .
N6 C39 C40 118.2(8) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O10 C41 N5 120.5(10) . .
O10 C41 C42 119.8(9) . .
N5 C41 C42 119.7(9) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 Au3 177.2(7) . .
C43 C44 C45 175.9(9) . .
O11 C45 C44 107.4(7) . .
O11 C45 H45A 110.2 . .
O11 C45 H45B 110.2 . .
C44 C45 H45A 110.2 . .
C44 C45 H45B 110.2 . .
H45A C45 H45B 108.5 . .
C47 C46 H46 121.6 . .
C47 C46 C51 116.7(8) . .
C51 C46 H46 121.6 . .
O11 C47 C46 123.6(8) . .
O11 C47 C48 114.1(8) . .
C46 C47 C48 122.3(8) . .
C47 C48 H48 120.4 . .
C49 C48 C47 119.1(9) . .
C49 C48 H48 120.4 . .
C48 C49 H49 119.8 . .
C48 C49 C50 120.5(8) . .
C50 C49 H49 119.8 . .
C49 C50 C54 123.6(9) . .
C51 C50 C49 118.2(8) . .
C51 C50 C54 118.2(9) . .
O12 C51 C46 115.7(8) . .
O12 C51 C50 121.2(8) . .
C50 C51 C46 123.1(9) . .
O12 C52 C53 116.5(10) . .
O13 C52 O12 115.8(10) . .
O13 C52 C53 127.6(9) . .
C52 C53 H53 119.1 . .
C54 C53 C52 121.8(9) . .
C54 C53 H53 119.1 . .
C50 C54 H54 119.8 . .
C53 C54 C50 120.4(9) . .
C53 C54 H54 119.8 . .
P3 C55 H55A 108.8 . .
P3 C55 H55B 108.8 . .
N7 C55 P3 113.8(7) . .
N7 C55 H55A 108.8 . .
N7 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
P3 C56 H56A 110.0 . .
P3 C56 H56B 110.0 . .
N8 C56 P3 108.5(7) . .
N8 C56 H56A 110.0 . .
N8 C56 H56B 110.0 . .
H56A C56 H56B 108.4 . .
P3 C57 H57A 109.0 . .
P3 C57 H57B 109.0 . .
N9 C57 P3 113.1(5) . .
N9 C57 H57A 109.0 . .
N9 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
N8 C58 N9 113.8(7) . .
N8 C58 H58A 108.8 . .
N8 C58 H58B 108.8 . .
N9 C58 H58A 108.8 . .
N9 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
N7 C59 H59A 108.8 . .
N7 C59 H59B 108.8 . .
N8 C59 N7 113.9(7) . .
N8 C59 H59A 108.8 . .
N8 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
O14 C60 N7 122.1(10) . .
O14 C60 C61 119.2(13) . .
N7 C60 C61 118.7(12) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O15 C62 N9 121.1(8) . .
O15 C62 C63 121.3(8) . .
N9 C62 C63 117.6(7) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
Cl1 C64 Cl2 112.1(9) . .
Cl1 C64 H64A 109.2 . .
Cl1 C64 H64B 109.2 . .
Cl2 C64 H64A 109.2 . .
Cl2 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au2 3.1274(4) .
Au1 Au3 3.1173(4) 1_655
Au1 P2 2.2782(18) .
Au1 C22 2.043(8) .
Au2 Au3 3.1316(4) .
Au2 P1 2.2706(18) .
Au2 C1 2.013(7) .
Au3 Au1 3.1173(4) 1_455
Au3 P3 2.2647(19) .
Au3 C43 2.013(6) .
P1 C13 1.841(8) .
P1 C14 1.826(9) .
P1 C15 1.837(9) .
P2 C34 1.828(8) .
P2 C35 1.847(8) .
P2 C36 1.818(8) .
P3 C55 1.824(10) .
P3 C56 1.822(9) .
P3 C57 1.831(8) .
O1 C3 1.437(12) .
O1 C5 1.344(11) .
O2 C9 1.374(10) .
O2 C10 1.372(12) .
O3 C10 1.203(12) .
O4 C18 1.229(11) .
O5 C20 1.215(11) .
O6 C24 1.477(11) .
O6 C26 1.379(11) .
O7 C30 1.392(11) .
O7 C31 1.382(13) .
O8 C31 1.220(12) .
O9 C39 1.232(12) .
O10 C41 1.224(12) .
O11 C45 1.425(10) .
O11 C47 1.366(9) .
O12 C51 1.371(11) .
O12 C52 1.404(10) .
O13 C52 1.195(14) .
O14 C60 1.218(16) .
O15 C62 1.218(10) .
N1 C15 1.451(10) .
N1 C16 1.457(12) .
N1 C20 1.370(12) .
N2 C14 1.465(10) .
N2 C16 1.438(13) .
N2 C17 1.445(11) .
N3 C13 1.472(10) .
N3 C17 1.465(12) .
N3 C18 1.356(12) .
N4 C36 1.462(10) .
N4 C37 1.442(12) .
N4 C38 1.458(11) .
N5 C35 1.451(10) .
N5 C38 1.474(11) .
N5 C41 1.355(11) .
N6 C34 1.465(11) .
N6 C37 1.479(12) .
N6 C39 1.344(11) .
N7 C55 1.465(11) .
N7 C59 1.442(17) .
N7 C60 1.388(17) .
N8 C56 1.459(12) .
N8 C58 1.452(11) .
N8 C59 1.432(16) .
N9 C57 1.441(10) .
N9 C58 1.466(11) .
N9 C62 1.371(11) .
C1 C2 1.185(12) .
C2 C3 1.450(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4 0.9500 .
C4 C5 1.393(12) .
C4 C9 1.396(13) .
C5 C6 1.394(13) .
C6 H6 0.9500 .
C6 C7 1.378(14) .
C7 H7 0.9500 .
C7 C8 1.405(12) .
C8 C9 1.382(13) .
C8 C12 1.428(14) .
C10 C11 1.463(15) .
C11 H11 0.9500 .
C11 C12 1.325(15) .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.480(14) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.515(11) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.135(12) .
C23 C24 1.500(12) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 0.9500 .
C25 C26 1.452(13) .
C25 C30 1.389(13) .
C26 C27 1.345(14) .
C27 H27 0.9500 .
C27 C28 1.367(14) .
C28 H28 0.9500 .
C28 C29 1.430(14) .
C29 C30 1.396(14) .
C29 C33 1.380(14) .
C31 C32 1.438(15) .
C32 H32 0.9500 .
C32 C33 1.363(15) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.512(15) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.508(14) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.192(11) .
C44 C45 1.483(12) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46 0.9500 .
C46 C47 1.371(12) .
C46 C51 1.395(11) .
C47 C48 1.408(12) .
C48 H48 0.9500 .
C48 C49 1.373(12) .
C49 H49 0.9500 .
C49 C50 1.400(13) .
C50 C51 1.383(12) .
C50 C54 1.419(11) .
C52 C53 1.418(15) .
C53 H53 0.9500 .
C53 C54 1.357(15) .
C54 H54 0.9500 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.529(14) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.497(13) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
Cl1 C64 1.714(15) .
Cl2 C64 1.775(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
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
Au1 P2 C34 N6 -177.3(5)
Au1 P2 C35 N5 177.1(5)
Au1 P2 C36 N4 -178.7(4)
Au2 P1 C13 N3 -178.2(6)
Au2 P1 C14 N2 -177.8(5)
Au2 P1 C15 N1 174.2(5)
Au3 P3 C55 N7 172.9(8)
Au3 P3 C56 N8 -175.3(6)
Au3 P3 C57 N9 179.6(5)
O1 C5 C6 C7 -178.3(9)
O2 C10 C11 C12 -1.3(14)
O3 C10 C11 C12 -179.2(10)
O6 C26 C27 C28 -179.1(9)
O7 C31 C32 C33 0.3(18)
O8 C31 C32 C33 -176.6(12)
O11 C47 C48 C49 179.3(8)
O12 C52 C53 C54 -3.1(15)
O13 C52 C53 C54 176.4(11)
C3 O1 C5 C4 -15.5(13)
C3 O1 C5 C6 165.0(8)
C4 C5 C6 C7 2.2(14)
C5 O1 C3 C2 -135.9(10)
C5 C4 C9 O2 -178.9(7)
C5 C4 C9 C8 1.0(13)
C5 C6 C7 C8 -1.9(15)
C6 C7 C8 C9 1.2(14)
C6 C7 C8 C12 179.1(10)
C7 C8 C9 O2 179.2(8)
C7 C8 C9 C4 -0.8(13)
C7 C8 C12 C11 178.3(10)
C9 O2 C10 O3 176.7(8)
C9 O2 C10 C11 -1.3(12)
C9 C4 C5 O1 178.8(8)
C9 C4 C5 C6 -1.7(13)
C9 C8 C12 C11 -3.8(15)
C10 O2 C9 C4 -178.7(7)
C10 O2 C9 C8 1.3(12)
C10 C11 C12 C8 3.9(16)
C12 C8 C9 O2 1.2(13)
C12 C8 C9 C4 -178.8(8)
C13 P1 C14 N2 57.5(7)
C13 P1 C15 N1 -55.7(8)
C13 N3 C17 N2 -56.4(11)
C13 N3 C18 O4 174.1(8)
C13 N3 C18 C19 -5.5(13)
C14 P1 C13 N3 -50.4(8)
C14 P1 C15 N1 44.9(7)
C14 N2 C16 N1 -65.0(10)
C14 N2 C17 N3 64.7(10)
C15 P1 C13 N3 51.9(8)
C15 P1 C14 N2 -51.7(7)
C15 N1 C16 N2 55.2(10)
C15 N1 C20 O5 -4.6(12)
C15 N1 C20 C21 176.5(7)
C16 N1 C15 P1 -48.6(9)
C16 N1 C20 O5 -175.2(8)
C16 N1 C20 C21 5.8(12)
C16 N2 C14 P1 65.3(8)
C16 N2 C17 N3 -67.7(11)
C17 N2 C14 P1 -68.3(8)
C17 N2 C16 N1 66.6(10)
C17 N3 C13 P1 52.8(10)
C17 N3 C18 O4 4.7(13)
C17 N3 C18 C19 -174.9(8)
C18 N3 C13 P1 -117.1(8)
C18 N3 C17 N2 113.8(9)
C20 N1 C15 P1 140.0(7)
C20 N1 C16 N2 -134.1(9)
C24 O6 C26 C25 175.6(7)
C24 O6 C26 C27 -4.5(13)
C25 C26 C27 C28 0.7(15)
C26 O6 C24 C23 85.0(10)
C26 C25 C30 O7 -180.0(7)
C26 C25 C30 C29 1.1(13)
C26 C27 C28 C29 -0.9(16)
C27 C28 C29 C30 1.2(14)
C27 C28 C29 C33 -177.4(11)
C28 C29 C30 O7 179.9(8)
C28 C29 C30 C25 -1.3(14)
C28 C29 C33 C32 -177.8(11)
C30 O7 C31 O8 179.1(10)
C30 O7 C31 C32 2.0(15)
C30 C25 C26 O6 179.1(8)
C30 C25 C26 C27 -0.8(13)
C30 C29 C33 C32 3.7(16)
C31 O7 C30 C25 179.6(9)
C31 O7 C30 C29 -1.4(13)
C31 C32 C33 C29 -3.1(18)
C33 C29 C30 O7 -1.4(14)
C33 C29 C30 C25 177.4(10)
C34 P2 C35 N5 -55.2(7)
C34 P2 C36 N4 53.7(6)
C34 N6 C37 N4 -55.1(11)
C34 N6 C39 O9 -177.2(10)
C34 N6 C39 C40 3.7(15)
C35 P2 C34 N6 56.1(7)
C35 P2 C36 N4 -54.9(6)
C35 N5 C38 N4 56.2(11)
C35 N5 C41 O10 -1.2(15)
C35 N5 C41 C42 176.6(10)
C36 P2 C34 N6 -45.9(7)
C36 P2 C35 N5 48.0(6)
C36 N4 C37 N6 64.4(10)
C36 N4 C38 N5 -65.5(10)
C37 N4 C36 P2 -66.2(8)
C37 N4 C38 N5 66.4(10)
C37 N6 C34 P2 48.9(9)
C37 N6 C39 O9 -1.0(16)
C37 N6 C39 C40 179.9(9)
C38 N4 C36 P2 67.2(8)
C38 N4 C37 N6 -67.0(10)
C38 N5 C35 P2 -50.5(9)
C38 N5 C41 O10 167.2(10)
C38 N5 C41 C42 -15.0(15)
C39 N6 C34 P2 -134.8(8)
C39 N6 C37 N4 128.5(9)
C41 N5 C35 P2 118.8(8)
C41 N5 C38 N4 -112.7(10)
C45 O11 C47 C46 -9.2(12)
C45 O11 C47 C48 171.2(8)
C46 C47 C48 C49 -0.2(14)
C47 O11 C45 C44 -172.1(7)
C47 C46 C51 O12 -179.7(8)
C47 C46 C51 C50 1.4(13)
C47 C48 C49 C50 0.7(14)
C48 C49 C50 C51 -0.2(13)
C48 C49 C50 C54 179.6(9)
C49 C50 C51 O12 -179.7(8)
C49 C50 C51 C46 -0.9(13)
C49 C50 C54 C53 179.8(9)
C51 O12 C52 O13 -176.4(10)
C51 O12 C52 C53 3.1(14)
C51 C46 C47 O11 179.7(8)
C51 C46 C47 C48 -0.8(13)
C51 C50 C54 C53 -0.5(13)
C52 O12 C51 C46 179.2(8)
C52 O12 C51 C50 -1.9(13)
C52 C53 C54 C50 1.8(15)
C54 C50 C51 O12 0.5(12)
C54 C50 C51 C46 179.3(8)
C55 P3 C56 N8 -51.9(8)
C55 P3 C57 N9 50.1(8)
C55 N7 C59 N8 55.1(12)
C55 N7 C60 O14 -5.3(14)
C55 N7 C60 C61 174.0(9)
C56 P3 C55 N7 44.7(10)
C56 P3 C57 N9 -51.4(8)
C56 N8 C58 N9 66.8(12)
C56 N8 C59 N7 -65.6(11)
C57 P3 C55 N7 -54.9(10)
C57 P3 C56 N8 57.1(8)
C57 N9 C58 N8 -59.1(11)
C57 N9 C62 O15 174.4(8)
C57 N9 C62 C63 -3.6(12)
C58 N8 C56 P3 -69.0(10)
C58 N8 C59 N7 66.8(11)
C58 N9 C57 P3 55.2(9)
C58 N9 C62 O15 -2.4(12)
C58 N9 C62 C63 179.6(8)
C59 N7 C55 P3 -48.9(12)
C59 N7 C60 O14 172.9(10)
C59 N7 C60 C61 -7.7(15)
C59 N8 C56 P3 66.5(9)
C59 N8 C58 N9 -67.0(11)
C60 N7 C55 P3 129.5(9)
C60 N7 C59 N8 -123.2(10)
C62 N9 C57 P3 -121.9(7)
C62 N9 C58 N8 118.1(9)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 0.000 329 86 'two CH2Cl2 '
2 0.500 0.000 0.500 54 9 ' one H2O'
