#------------------------------------------------------------------------------
#$Date: 2018-09-08 22:32:14 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/38/7113839.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_7113839
loop_
_publ_author_name
'Burchell, Tara J.'
'Eisler, Dana J.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Ring-opening polymerization of gold macrocycles and self-assembly of a
 coordination polymer through hydrogen-bonding
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2228
_journal_page_last               2229
_journal_paper_doi               10.1039/b306004g
_journal_year                    2003
_chemical_formula_sum            'C49 H42 Au2 F6 N4 O7 P2'
_chemical_formula_weight         1368.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.94(5)
_cell_angle_beta                 90.26(5)
_cell_angle_gamma                102.28(5)
_cell_formula_units_Z            2
_cell_length_a                   10.55(3)
_cell_length_b                   11.73(4)
_cell_length_c                   19.52(6)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.55
_cell_volume                     2330(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38347
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        n/a
_exptl_absorpt_coefficient_mu    6.443
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.559
_refine_diff_density_min         -4.209
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.0060(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0625P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                10227
_reflns_number_total             11852
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103882
_cod_data_source_file            b306004g.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2329(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113839
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 1.088327(13) 0.201458(12) 0.250984(7) 0.01307(6) Uani 1 1 d .
Au2 Au 0.842446(13) 0.366023(13) 0.781694(8) 0.01669(6) Uani 1 1 d .
P1 P 0.98459(9) 0.03359(9) 0.18645(5) 0.01151(19) Uani 1 1 d .
P2 P 0.66712(9) 0.24479(9) 0.81456(5) 0.0145(2) Uani 1 1 d .
O1 O 1.6044(3) 0.6004(3) 0.42330(14) 0.0183(6) Uani 1 1 d .
O2 O 1.4722(3) 0.6800(3) 0.74996(15) 0.0215(6) Uani 1 1 d .
N1 N 1.1966(3) 0.3500(3) 0.31419(17) 0.0146(7) Uani 1 1 d .
N2 N 1.0152(3) 0.4647(3) 0.75134(18) 0.0181(7) Uani 1 1 d .
N3 N 1.4047(3) 0.6930(3) 0.64056(17) 0.0141(7) Uani 1 1 d .
H3N H 1.345(5) 0.677(5) 0.614(3) 0.026(14) Uiso 1 1 d .
N4 N 1.4586(3) 0.6623(3) 0.49889(17) 0.0151(7) Uani 1 1 d .
H4N H 1.370(5) 0.661(5) 0.503(3) 0.028(13) Uiso 1 1 d .
C1 C 1.4928(4) 0.5985(3) 0.4414(2) 0.0145(7) Uani 1 1 d .
C2 C 1.1888(4) 0.3648(4) 0.3838(2) 0.0159(8) Uani 1 1 d .
H2 H 1.1195 0.3163 0.4036 0.019 Uiso 1 1 calc R
C3 C 1.2782(4) 0.4482(4) 0.4274(2) 0.0163(8) Uani 1 1 d .
H3 H 1.2693 0.4580 0.4763 0.020 Uiso 1 1 calc R
C4 C 1.3819(4) 0.5178(3) 0.3982(2) 0.0133(7) Uani 1 1 d .
C5 C 1.3866(4) 0.5047(4) 0.3269(2) 0.0160(8) Uani 1 1 d .
H5 H 1.4543 0.5529 0.3058 0.019 Uiso 1 1 calc R
C6 C 1.2925(4) 0.4214(4) 0.2862(2) 0.0166(8) Uani 1 1 d .
H6 H 1.2956 0.4143 0.2371 0.020 Uiso 1 1 calc R
C7 C 1.3879(4) 0.6589(4) 0.7036(2) 0.0151(8) Uani 1 1 d .
C8 C 1.0402(4) 0.4752(4) 0.6852(2) 0.0213(9) Uani 1 1 d .
H8 H 0.9749 0.4386 0.6503 0.026 Uiso 1 1 calc R
C9 C 1.1578(4) 0.5376(4) 0.6656(2) 0.0197(9) Uani 1 1 d .
H9 H 1.1720 0.5450 0.6184 0.024 Uiso 1 1 calc R
C10 C 1.2543(4) 0.5890(3) 0.7165(2) 0.0152(8) Uani 1 1 d .
C11 C 1.2293(4) 0.5752(4) 0.7847(2) 0.0202(9) Uani 1 1 d .
H11 H 1.2943 0.6079 0.8204 0.024 Uiso 1 1 calc R
C12 C 1.1084(4) 0.5131(4) 0.8005(2) 0.0196(8) Uani 1 1 d .
H12 H 1.0913 0.5047 0.8474 0.024 Uiso 1 1 calc R
C13 C 1.5206(3) 0.7604(3) 0.6179(2) 0.0137(7) Uani 1 1 d .
C14 C 1.5471(4) 0.7468(4) 0.5467(2) 0.0154(8) Uani 1 1 d .
C15 C 1.6569(4) 0.8161(4) 0.5238(2) 0.0175(8) Uani 1 1 d .
H15 H 1.6733 0.8074 0.4756 0.021 Uiso 1 1 calc R
C16 C 1.7431(4) 0.8981(4) 0.5702(2) 0.0193(8) Uani 1 1 d .
H16 H 1.8187 0.9446 0.5542 0.023 Uiso 1 1 calc R
C17 C 1.7177(4) 0.9114(4) 0.6404(2) 0.0173(8) Uani 1 1 d .
H17 H 1.7763 0.9676 0.6725 0.021 Uiso 1 1 calc R
C18 C 1.6078(4) 0.8434(4) 0.6642(2) 0.0154(8) Uani 1 1 d .
H18 H 1.5917 0.8535 0.7124 0.018 Uiso 1 1 calc R
C19 C 1.0909(3) -0.0413(4) 0.1318(2) 0.0148(8) Uani 1 1 d .
H19A H 1.0392 -0.1141 0.1037 0.018 Uiso 1 1 calc R
H19B H 1.1344 0.0108 0.0997 0.018 Uiso 1 1 calc R
C20 C 1.1930(4) -0.0731(4) 0.1770(2) 0.0165(8) Uani 1 1 d .
H20A H 1.1485 -0.1207 0.2111 0.020 Uiso 1 1 calc R
H20B H 1.2468 0.0005 0.2032 0.020 Uiso 1 1 calc R
C21 C 0.7183(4) 0.1428(4) 0.8653(2) 0.0166(8) Uani 1 1 d .
H21A H 0.7653 0.1878 0.9085 0.020 Uiso 1 1 calc R
H21B H 0.6410 0.0874 0.8784 0.020 Uiso 1 1 calc R
C22 C 0.8545(3) 0.0525(3) 0.13195(19) 0.0125(7) Uani 1 1 d .
C23 C 0.8244(4) -0.0076(4) 0.0643(2) 0.0160(8) Uani 1 1 d .
H23 H 0.8775 -0.0581 0.0432 0.019 Uiso 1 1 calc R
C24 C 0.7160(4) 0.0065(4) 0.0279(2) 0.0197(9) Uani 1 1 d .
H24 H 0.6955 -0.0343 -0.0181 0.024 Uiso 1 1 calc R
C25 C 0.6385(4) 0.0797(4) 0.0587(2) 0.0204(9) Uani 1 1 d .
H25 H 0.5644 0.0885 0.0339 0.024 Uiso 1 1 calc R
C26 C 0.6683(4) 0.1399(4) 0.1251(2) 0.0216(9) Uani 1 1 d .
H26 H 0.6147 0.1900 0.1462 0.026 Uiso 1 1 calc R
C27 C 0.7767(4) 0.1274(4) 0.1613(2) 0.0188(8) Uani 1 1 d .
H27 H 0.7979 0.1706 0.2067 0.023 Uiso 1 1 calc R
C28 C 0.9068(3) -0.0750(3) 0.2384(2) 0.0142(7) Uani 1 1 d .
C29 C 0.8281(4) -0.1808(4) 0.2057(2) 0.0182(8) Uani 1 1 d .
H29 H 0.8172 -0.1959 0.1565 0.022 Uiso 1 1 calc R
C30 C 0.7657(4) -0.2640(4) 0.2446(2) 0.0243(9) Uani 1 1 d .
H30 H 0.7107 -0.3351 0.2221 0.029 Uiso 1 1 calc R
C31 C 0.7833(4) -0.2440(4) 0.3163(2) 0.0257(10) Uani 1 1 d .
H31 H 0.7417 -0.3016 0.3429 0.031 Uiso 1 1 calc R
C32 C 0.8625(4) -0.1385(4) 0.3491(2) 0.0229(9) Uani 1 1 d .
H32 H 0.8749 -0.1245 0.3982 0.027 Uiso 1 1 calc R
C33 C 0.9231(4) -0.0542(4) 0.3107(2) 0.0177(8) Uani 1 1 d .
H33 H 0.9759 0.0179 0.3334 0.021 Uiso 1 1 calc R
C34 C 0.5708(4) 0.1572(4) 0.7402(2) 0.0163(8) Uani 1 1 d .
C35 C 0.6051(4) 0.1779(4) 0.6734(2) 0.0218(9) Uani 1 1 d .
H35 H 0.6798 0.2365 0.6673 0.026 Uiso 1 1 calc R
C36 C 0.5303(4) 0.1131(4) 0.6158(2) 0.0258(10) Uani 1 1 d .
H36 H 0.5538 0.1275 0.5705 0.031 Uiso 1 1 calc R
C37 C 0.4217(4) 0.0277(4) 0.6245(2) 0.0255(10) Uani 1 1 d .
H37 H 0.3703 -0.0159 0.5851 0.031 Uiso 1 1 calc R
C38 C 0.3873(4) 0.0053(4) 0.6905(2) 0.0234(9) Uani 1 1 d .
H38 H 0.3133 -0.0544 0.6959 0.028 Uiso 1 1 calc R
C39 C 0.4597(4) 0.0689(4) 0.7479(2) 0.0210(9) Uani 1 1 d .
H39 H 0.4352 0.0536 0.7929 0.025 Uiso 1 1 calc R
C40 C 0.5585(4) 0.3189(4) 0.8671(2) 0.0162(8) Uani 1 1 d .
C41 C 0.4665(4) 0.2598(4) 0.9070(2) 0.0186(8) Uani 1 1 d .
H41 H 0.4630 0.1792 0.9102 0.022 Uiso 1 1 calc R
C42 C 0.3793(4) 0.3188(4) 0.9425(2) 0.0220(9) Uani 1 1 d .
H42 H 0.3163 0.2787 0.9701 0.026 Uiso 1 1 calc R
C43 C 0.3844(4) 0.4362(4) 0.9375(2) 0.0245(10) Uani 1 1 d .
H43 H 0.3227 0.4757 0.9603 0.029 Uiso 1 1 calc R
C44 C 0.4791(4) 0.4961(4) 0.8995(2) 0.0255(9) Uani 1 1 d .
H44 H 0.4843 0.5773 0.8975 0.031 Uiso 1 1 calc R
C45 C 0.5660(4) 0.4380(4) 0.8645(2) 0.0198(8) Uani 1 1 d .
H45 H 0.6312 0.4793 0.8385 0.024 Uiso 1 1 calc R
F81 F 1.1437(3) 0.7806(3) 0.43326(15) 0.0441(8) Uani 1 1 d .
F82 F 1.0413(3) 0.8819(3) 0.50469(17) 0.0444(8) Uani 1 1 d .
F83 F 0.9613(3) 0.6979(3) 0.47026(15) 0.0400(8) Uani 1 1 d .
O81 O 1.2098(3) 0.6711(3) 0.53436(16) 0.0259(7) Uani 1 1 d .
O82 O 1.1178(3) 0.7904(3) 0.60951(17) 0.0322(8) Uani 1 1 d .
C81 C 1.1416(4) 0.7446(4) 0.5515(2) 0.0221(9) Uani 1 1 d .
C82 C 1.0727(4) 0.7769(4) 0.4896(2) 0.0269(10) Uani 1 1 d .
F91 F 0.9130(3) 0.5219(3) 0.95350(16) 0.0456(8) Uani 1 1 d .
F92 F 0.9337(3) 0.6772(3) 1.02994(13) 0.0334(7) Uani 1 1 d .
F93 F 1.0787(3) 0.6642(3) 0.95465(15) 0.0416(8) Uani 1 1 d .
O91 O 0.8444(3) 0.7854(3) 0.93508(16) 0.0258(7) Uani 1 1 d .
O92 O 0.8618(3) 0.6344(3) 0.85213(15) 0.0263(7) Uani 1 1 d .
C91 C 0.8777(4) 0.6926(4) 0.9118(2) 0.0180(8) Uani 1 1 d .
C92 C 0.9508(4) 0.6390(4) 0.9628(2) 0.0240(9) Uani 1 1 d .
O7 O 0.6301(3) 0.8232(3) 0.86706(19) 0.0334(8) Uani 1 1 d .
H1O7 H 0.7037 0.8104 0.8905 0.040 Uiso 1 1 d R
H2O7 H 0.5782 0.7764 0.8287 0.040 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 P1 174.97(9) . . y
N2 Au2 P2 174.15(10) . . y
C22 P1 C28 104.3(2) . . y
C22 P1 C19 108.1(3) . . y
C28 P1 C19 104.3(3) . . y
C22 P1 Au1 113.3(2) . . y
C28 P1 Au1 112.6(2) . . y
C19 P1 Au1 113.5(2) . . y
C40 P2 C34 106.4(3) . . y
C40 P2 C21 107.1(3) . . y
C34 P2 C21 107.6(3) . . y
C40 P2 Au2 114.6(2) . . y
C34 P2 Au2 111.2(2) . . y
C21 P2 Au2 109.6(2) . . y
C6 N1 C2 118.7(3) . . y
C6 N1 Au1 118.8(3) . . y
C2 N1 Au1 121.5(3) . . y
C8 N2 C12 118.9(4) . . y
C8 N2 Au2 123.3(3) . . y
C12 N2 Au2 117.6(3) . . y
C7 N3 C13 125.9(3) . . y
C7 N3 H3N 119(4) . . y
C13 N3 H3N 115(4) . . y
C1 N4 C14 124.8(4) . . y
C1 N4 H4N 117(3) . . y
C14 N4 H4N 117(3) . . y
O1 C1 N4 125.6(4) . . y
O1 C1 C4 119.5(4) . . y
N4 C1 C4 114.9(4) . . y
N1 C2 C3 122.4(4) . . y
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 118.7(4) . . y
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.5(4) . . y
C5 C4 C1 118.9(4) . . y
C3 C4 C1 122.4(4) . . y
C4 C5 C6 119.8(4) . . y
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.9(4) . . y
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O2 C7 N3 124.8(4) . . y
O2 C7 C10 118.6(4) . . y
N3 C7 C10 116.6(3) . . y
N2 C8 C9 122.6(4) . . y
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 118.7(4) . . y
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 118.5(4) . . y
C11 C10 C7 116.3(4) . . y
C9 C10 C7 125.1(4) . . y
C10 C11 C12 119.4(4) . . y
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 121.8(4) . . y
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 118.6(4) . . y
C18 C13 N3 121.6(4) . . y
C14 C13 N3 119.7(3) . . y
C15 C14 C13 120.1(4) . . y
C15 C14 N4 120.8(4) . . y
C13 C14 N4 119.1(4) . . y
C14 C15 C16 120.8(4) . . y
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.3(4) . . y
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.6(4) . . y
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 120.5(4) . . y
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 P1 109.9(3) . . y
C20 C19 H19A 109.7 . . ?
P1 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
P1 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 C21 112.8(4) . 2_756 y
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 2_756 . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 2_756 . ?
H20A C20 H20B 107.8 . . ?
C20 C21 P2 110.2(3) 2_756 . y
C20 C21 H21A 109.6 2_756 . ?
P2 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 2_756 . ?
P2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 119.0(4) . . y
C27 C22 P1 116.9(3) . . y
C23 C22 P1 124.0(3) . . y
C24 C23 C22 119.9(4) . . y
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.1(4) . . y
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.3(4) . . y
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.9(4) . . y
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.9(4) . . y
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 119.4(4) . . y
C29 C28 P1 119.5(4) . . y
C33 C28 P1 121.2(3) . . y
C30 C29 C28 120.3(4) . . y
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.3(4) . . y
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.5(4) . . y
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.5(5) . . y
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C28 120.0(4) . . y
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C35 C34 C39 118.8(4) . . y
C35 C34 P2 119.6(4) . . y
C39 C34 P2 121.6(3) . . y
C36 C35 C34 120.3(4) . . y
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.9(5) . . y
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.4(4) . . y
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 120.3(5) . . y
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 120.2(4) . . y
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C41 C40 C45 119.8(4) . . y
C41 C40 P2 122.1(4) . . y
C45 C40 P2 118.0(3) . . y
C40 C41 C42 119.8(5) . . y
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 119.8(4) . . y
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.2(4) . . y
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.1(5) . . y
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.1(4) . . y
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
O82 C81 O81 129.7(5) . . y
O82 C81 C82 116.4(5) . . y
O81 C81 C82 113.8(4) . . y
F82 C82 F81 106.5(4) . . y
F82 C82 F83 106.4(4) . . y
F81 C82 F83 106.4(4) . . y
F82 C82 C81 112.4(4) . . y
F81 C82 C81 113.5(4) . . y
F83 C82 C81 111.3(4) . . y
O91 C91 O92 129.6(4) . . y
O91 C91 C92 116.6(4) . . y
O92 C91 C92 113.8(4) . . y
F91 C92 F93 107.1(4) . . y
F91 C92 F92 106.3(4) . . y
F93 C92 F92 106.0(4) . . y
F91 C92 C91 111.3(4) . . y
F93 C92 C91 111.7(4) . . y
F92 C92 C91 114.0(4) . . y
H1O7 O7 H2O7 130.5 . . ?
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 N1 2.082(5) . y
Au1 P1 2.227(5) . y
Au2 N2 2.082(6) . y
Au2 P2 2.243(5) . y
P1 C22 1.804(5) . y
P1 C28 1.813(5) . y
P1 C19 1.818(5) . y
P2 C40 1.810(5) . y
P2 C34 1.810(6) . y
P2 C21 1.828(6) . y
O1 C1 1.226(6) . y
O2 C7 1.224(5) . y
N1 C6 1.345(6) . y
N1 C2 1.347(6) . y
N2 C8 1.337(7) . y
N2 C12 1.339(6) . y
N3 C7 1.353(6) . y
N3 C13 1.421(6) . y
N3 H3N 0.79(5) . y
N4 C1 1.345(6) . y
N4 C14 1.428(5) . y
N4 H4N 0.94(5) . y
C1 C4 1.499(6) . y
C2 C3 1.383(6) . y
C2 H2 0.9500 . ?
C3 C4 1.400(6) . y
C3 H3 0.9500 . ?
C4 C5 1.378(7) . y
C5 C6 1.382(6) . y
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.516(6) . y
C8 C9 1.387(6) . y
C8 H8 0.9500 . ?
C9 C10 1.390(6) . y
C9 H9 0.9500 . ?
C10 C11 1.384(7) . y
C11 C12 1.390(6) . y
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(6) . y
C13 C14 1.409(7) . y
C14 C15 1.386(6) . y
C15 C16 1.386(6) . y
C15 H15 0.9500 . ?
C16 C17 1.389(7) . y
C16 H16 0.9500 . ?
C17 C18 1.387(6) . y
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.530(6) . y
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.532(6) 2_756 y
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C20 1.532(6) 2_756 y
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.388(6) . y
C22 C23 1.397(6) . y
C23 C24 1.396(6) . y
C23 H23 0.9500 . ?
C24 C25 1.381(6) . y
C24 H24 0.9500 . ?
C25 C26 1.377(7) . y
C25 H25 0.9500 . ?
C26 C27 1.386(6) . y
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . y
C28 C33 1.398(7) . y
C29 C30 1.388(7) . y
C29 H29 0.9500 . ?
C30 C31 1.386(8) . y
C30 H30 0.9500 . ?
C31 C32 1.395(7) . y
C31 H31 0.9500 . ?
C32 C33 1.384(7) . y
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.397(7) . y
C34 C39 1.415(6) . y
C35 C36 1.392(7) . y
C35 H35 0.9500 . ?
C36 C37 1.382(7) . y
C36 H36 0.9500 . ?
C37 C38 1.388(8) . y
C37 H37 0.9500 . ?
C38 C39 1.373(7) . y
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.386(6) . y
C40 C45 1.391(7) . y
C41 C42 1.390(6) . y
C41 H41 0.9500 . ?
C42 C43 1.385(8) . y
C42 H42 0.9500 . ?
C43 C44 1.383(7) . y
C43 H43 0.9500 . ?
C44 C45 1.378(6) . y
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
F81 C82 1.335(6) . y
F82 C82 1.333(7) . y
F83 C82 1.344(6) . y
O81 C81 1.245(6) . y
O82 C81 1.227(6) . y
C81 C82 1.543(7) . y
F91 C92 1.329(7) . y
F92 C92 1.342(6) . y
F93 C92 1.334(6) . y
O91 C91 1.235(6) . y
O92 C91 1.247(6) . y
C91 C92 1.540(7) . y
O7 H1O7 0.9499 . ?
O7 H2O7 0.9496 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O81 0.79(5) 2.09(5) 2.856(8) 167(5) .
N4 H4N O81 0.94(5) 1.82(5) 2.736(9) 166(5) .
O7 H1O7 O91 0.95 1.82 2.767(8) 179.8 .
O7 H2O7 O2 0.95 1.95 2.898(7) 179.8 1_455
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_4
_geom_torsion_publ_flag
N1 Au1 P1 C22 -175.0(10) . y
N1 Au1 P1 C28 66.9(11) . y
N1 Au1 P1 C19 -51.2(11) . y
N2 Au2 P2 C40 149.6(10) . y
N2 Au2 P2 C34 -89.7(10) . y
N2 Au2 P2 C21 29.2(10) . y
P1 Au1 N1 C6 93.5(11) . y
P1 Au1 N1 C2 -74.4(11) . y
P2 Au2 N2 C8 97.4(10) . y
P2 Au2 N2 C12 -78.1(10) . y
C14 N4 C1 O1 2.9(7) . y
C14 N4 C1 C4 -178.4(4) . y
C6 N1 C2 C3 -2.0(6) . y
Au1 N1 C2 C3 165.9(3) . y
N1 C2 C3 C4 -1.4(6) . y
C2 C3 C4 C5 3.5(6) . y
C2 C3 C4 C1 -171.5(4) . y
O1 C1 C4 C5 -39.8(6) . y
N4 C1 C4 C5 141.4(4) . y
O1 C1 C4 C3 135.2(4) . y
N4 C1 C4 C3 -43.6(6) . y
C3 C4 C5 C6 -2.2(6) . y
C1 C4 C5 C6 173.0(4) . y
C2 N1 C6 C5 3.5(6) . y
Au1 N1 C6 C5 -164.8(3) . y
C4 C5 C6 N1 -1.3(6) . y
C13 N3 C7 O2 -1.4(6) . y
C13 N3 C7 C10 179.0(3) . y
C12 N2 C8 C9 -2.0(6) . y
Au2 N2 C8 C9 -177.5(3) . y
N2 C8 C9 C10 1.4(7) . y
C8 C9 C10 C11 0.4(6) . y
C8 C9 C10 C7 179.5(4) . y
O2 C7 C10 C11 13.1(6) . y
N3 C7 C10 C11 -167.2(4) . y
O2 C7 C10 C9 -166.1(4) . y
N3 C7 C10 C9 13.6(6) . y
C9 C10 C11 C12 -1.4(6) . y
C7 C10 C11 C12 179.4(4) . y
C8 N2 C12 C11 0.9(6) . y
Au2 N2 C12 C11 176.6(3) . y
C10 C11 C12 N2 0.8(7) . y
C7 N3 C13 C18 -30.5(6) . y
C7 N3 C13 C14 151.8(4) . y
C18 C13 C14 C15 -0.9(6) . y
N3 C13 C14 C15 177.0(4) . y
C18 C13 C14 N4 -179.9(4) . y
N3 C13 C14 N4 -2.1(6) . y
C1 N4 C14 C15 35.2(6) . y
C1 N4 C14 C13 -145.8(4) . y
C13 C14 C15 C16 1.1(6) . y
N4 C14 C15 C16 -179.9(4) . y
C14 C15 C16 C17 -0.8(6) . y
C15 C16 C17 C18 0.3(6) . y
C16 C17 C18 C13 0.0(6) . y
C14 C13 C18 C17 0.3(6) . y
N3 C13 C18 C17 -177.4(4) . y
C22 P1 C19 C20 -172.9(3) . y
C28 P1 C19 C20 -62.3(3) . y
Au1 P1 C19 C20 60.6(3) . y
P1 C19 C20 C21 176.8(3) 2_756 y
C40 P2 C21 C20 177.9(3) 2_756 y
C34 P2 C21 C20 63.9(4) 2_756 y
Au2 P2 C21 C20 -57.2(3) 2_756 y
C28 P1 C22 C27 81.3(4) . y
C19 P1 C22 C27 -168.1(3) . y
Au1 P1 C22 C27 -41.5(3) . y
C28 P1 C22 C23 -95.3(4) . y
C19 P1 C22 C23 15.3(4) . y
Au1 P1 C22 C23 141.9(3) . y
C27 C22 C23 C24 -1.2(6) . y
P1 C22 C23 C24 175.4(3) . y
C22 C23 C24 C25 -0.1(6) . y
C23 C24 C25 C26 0.6(7) . y
C24 C25 C26 C27 0.2(7) . y
C25 C26 C27 C22 -1.5(7) . y
C23 C22 C27 C26 2.0(6) . y
P1 C22 C27 C26 -174.8(3) . y
C22 P1 C28 C29 51.0(4) . y
C19 P1 C28 C29 -62.3(4) . y
Au1 P1 C28 C29 174.2(3) . y
C22 P1 C28 C33 -128.3(3) . y
C19 P1 C28 C33 118.4(4) . y
Au1 P1 C28 C33 -5.1(3) . y
C33 C28 C29 C30 0.6(6) . y
P1 C28 C29 C30 -178.8(3) . y
C28 C29 C30 C31 -1.4(6) . y
C29 C30 C31 C32 1.1(6) . y
C30 C31 C32 C33 0.1(6) . y
C31 C32 C33 C28 -0.9(6) . y
C29 C28 C33 C32 0.6(6) . y
P1 C28 C33 C32 179.9(3) . y
C40 P2 C34 C35 120.3(4) . y
C21 P2 C34 C35 -125.1(4) . y
Au2 P2 C34 C35 -5.1(4) . y
C40 P2 C34 C39 -58.6(4) . y
C21 P2 C34 C39 55.9(4) . y
Au2 P2 C34 C39 176.0(3) . y
C39 C34 C35 C36 0.4(6) . y
P2 C34 C35 C36 -178.5(3) . y
C34 C35 C36 C37 -0.1(7) . y
C35 C36 C37 C38 -0.6(7) . y
C36 C37 C38 C39 1.0(7) . y
C37 C38 C39 C34 -0.6(6) . y
C35 C34 C39 C38 -0.1(6) . y
P2 C34 C39 C38 178.8(3) . y
C34 P2 C40 C41 74.5(4) . y
C21 P2 C40 C41 -40.4(4) . y
Au2 P2 C40 C41 -162.2(3) . y
C34 P2 C40 C45 -103.1(4) . y
C21 P2 C40 C45 142.0(3) . y
Au2 P2 C40 C45 20.2(4) . y
C45 C40 C41 C42 2.1(6) . y
P2 C40 C41 C42 -175.4(3) . y
C40 C41 C42 C43 0.3(6) . y
C41 C42 C43 C44 -2.4(7) . y
C42 C43 C44 C45 2.2(7) . y
C43 C44 C45 C40 0.2(7) . y
C41 C40 C45 C44 -2.4(6) . y
P2 C40 C45 C44 175.3(3) . y
O82 C81 C82 F82 25.8(6) . y
O81 C81 C82 F82 -156.9(4) . y
O82 C81 C82 F81 146.7(4) . y
O81 C81 C82 F81 -36.1(6) . y
O82 C81 C82 F83 -93.4(5) . y
O81 C81 C82 F83 83.9(5) . y
O91 C91 C92 F91 140.4(4) . y
O92 C91 C92 F91 -40.0(5) . y
O91 C91 C92 F93 -100.0(5) . y
O92 C91 C92 F93 79.6(5) . y
O91 C91 C92 F92 20.1(6) . y
O92 C91 C92 F92 -160.3(4) . y
