#------------------------------------------------------------------------------
#$Date: 2015-10-30 11:11:23 +0200 (Fri, 30 Oct 2015) $
#$Revision: 169890 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118014.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_7118014
loop_
_publ_author_name
'Michael Stollenz'
'Deeb Taher'
'Nattamai Bhuvanesh'
'Joseph H. Reibenspies'
'Zuzana Baranova'
'John A. Gladysz'
_publ_section_title
;
 Steric control of the in/out sense of bridgehead substituents in
 macrobicyclic compounds: isolation of new 'crossed chain' variants of
 in/out isomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              16053
_journal_paper_doi               10.1039/C5cc05620A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C114 H182 Au2 P2'
_chemical_formula_sum            'C114 H182 Au2 P2'
_chemical_formula_weight         2008.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2015-07-03 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.761(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0821(9)
_cell_length_b                   24.5540(17)
_cell_length_c                   17.7022(13)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.599
_cell_measurement_theta_min      3.192
_cell_volume                     5384.1(7)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_laue_measured_fraction_full 0.832
_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       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36197
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.886
_diffrn_reflns_theta_min         3.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.7361.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.115
_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     602
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0794P)²+0.1752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6426
_reflns_number_total             8101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05620a2.cif
_cod_data_source_block           dt25
_cod_database_code               7118014
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C52 \\sim C53-C52A \\sim C46-C45 \\sim C46A-C45
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C52) = Uanis(C52A)
4. Rigid body (RIGU) restrains
 C46, C47, C48, C49, C50, C51, C52, C46A, C47A, C48A, C49A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C46, C47, C48, C49, C50, C51, C52}
as
{C46A, C47A, C48A, C49A, C50A, C51A, C52A}
6. Others
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=
 Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=
 Sof(H52C)=Sof(H52D)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H53A)=
 Sof(H53B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34)
7.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C45(H45C,H45D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C46A(H46C,H46D), C47A(H47C,
 H47D), C48A(H48C,H48D), C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D),
 C52A(H52C,H52D), C53(H53A,H53B), C53(H53C,H53D), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.41472(2) 0.66236(2) 0.85001(2) 0.02966(11) Uani 1 1 d . . . . .
P1 P 0.39152(13) 0.59850(6) 0.75283(9) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.4382(4) 0.7235(2) 0.9343(3) 0.0235(12) Uani 1 1 d . . . . .
C2 C 0.5382(4) 0.7281(2) 0.9949(3) 0.0278(12) Uani 1 1 d . . . . .
C3 C 0.5552(4) 0.7699(2) 1.0507(3) 0.0279(12) Uani 1 1 d . . . . .
H3 H 0.6226 0.7727 1.0921 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4753(5) 0.8072(3) 1.0463(3) 0.0340(14) Uani 1 1 d . . . . .
H4 H 0.4875 0.8359 1.0840 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3754(4) 0.8026(2) 0.9858(3) 0.0300(13) Uani 1 1 d . . . . .
H5 H 0.3199 0.8283 0.9827 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3573(4) 0.7610(2) 0.9307(3) 0.0263(12) Uani 1 1 d . . . . .
C7 C 0.6267(4) 0.6877(2) 1.0012(3) 0.0278(12) Uani 1 1 d . . . . .
C8 C 0.7074(4) 0.6979(2) 0.9672(3) 0.0293(13) Uani 1 1 d . . . . .
C9 C 0.7887(5) 0.6588(2) 0.9765(4) 0.0337(14) Uani 1 1 d . . . . .
H9 H 0.8452 0.6663 0.9551 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7903(5) 0.6100(2) 1.0153(3) 0.0323(13) Uani 1 1 d . . . . .
C11 C 0.7075(5) 0.6000(2) 1.0461(3) 0.0347(14) Uani 1 1 d . . . . .
H11 H 0.7069 0.5664 1.0726 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6253(5) 0.6373(2) 1.0397(3) 0.0305(13) Uani 1 1 d . . . . .
C13 C 0.7066(5) 0.7490(3) 0.9180(4) 0.0413(16) Uani 1 1 d . . . . .
H13 H 0.6571 0.7759 0.9309 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6599(6) 0.7359(4) 0.8299(5) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.7110 0.7132 0.8138 0.101 Uiso 1 1 calc R U . . .
H14B H 0.6468 0.7698 0.7990 0.101 Uiso 1 1 calc R U . . .
H14C H 0.5917 0.7161 0.8199 0.101 Uiso 1 1 calc R U . . .
C15 C 0.8156(6) 0.7761(3) 0.9359(5) 0.0535(18) Uani 1 1 d . . . . .
H15A H 0.8445 0.7845 0.9930 0.080 Uiso 1 1 calc R U . . .
H15B H 0.8078 0.8099 0.9051 0.080 Uiso 1 1 calc R U . . .
H15C H 0.8652 0.7516 0.9213 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8836(5) 0.5704(2) 1.0257(4) 0.0383(15) Uani 1 1 d . . . . .
H16 H 0.9092 0.5749 0.9786 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9782(5) 0.5842(3) 1.1002(4) 0.0508(18) Uani 1 1 d . . . . .
H17A H 1.0044 0.6209 1.0949 0.076 Uiso 1 1 calc R U . . .
H17B H 1.0366 0.5579 1.1061 0.076 Uiso 1 1 calc R U . . .
H17C H 0.9544 0.5826 1.1472 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8528(6) 0.5108(3) 1.0285(5) 0.0570(19) Uani 1 1 d . . . . .
H18A H 0.8386 0.5035 1.0786 0.085 Uiso 1 1 calc R U . . .
H18B H 0.9122 0.4876 1.0251 0.085 Uiso 1 1 calc R U . . .
H18C H 0.7878 0.5029 0.9834 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5386(5) 0.6241(3) 1.0770(4) 0.0408(15) Uani 1 1 d . . . . .
H19 H 0.4830 0.6535 1.0605 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5843(6) 0.6254(4) 1.1673(4) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.6448 0.5998 1.1854 0.090 Uiso 1 1 calc R U . . .
H20B H 0.5280 0.6149 1.1900 0.090 Uiso 1 1 calc R U . . .
H20C H 0.6097 0.6622 1.1850 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4812(6) 0.5700(3) 1.0466(5) 0.059(2) Uani 1 1 d . . . . .
H21A H 0.4598 0.5689 0.9883 0.088 Uiso 1 1 calc R U . . .
H21B H 0.4170 0.5668 1.0633 0.088 Uiso 1 1 calc R U . . .
H21C H 0.5304 0.5396 1.0689 0.088 Uiso 1 1 calc R U . . .
C22 C 0.2482(4) 0.7572(2) 0.8655(3) 0.0271(12) Uani 1 1 d . . . . .
C23 C 0.1648(4) 0.7258(2) 0.8780(3) 0.0309(13) Uani 1 1 d . . . . .
C24 C 0.0652(5) 0.7236(3) 0.8178(3) 0.0352(14) Uani 1 1 d . . . . .
H24 H 0.0093 0.7022 0.8261 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0445(4) 0.7515(3) 0.7463(4) 0.0351(14) Uani 1 1 d . . . . .
C26 C 0.1287(5) 0.7812(2) 0.7352(4) 0.0352(14) Uani 1 1 d . . . . .
H26 H 0.1170 0.8001 0.6862 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2303(4) 0.7844(2) 0.7935(3) 0.0314(13) Uani 1 1 d . . . . .
C28 C 0.1836(5) 0.6920(3) 0.9537(4) 0.0402(15) Uani 1 1 d . . . . .
H28 H 0.2496 0.7063 0.9953 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2035(6) 0.6319(3) 0.9381(5) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.1387 0.6168 0.8989 0.092 Uiso 1 1 calc R U . . .
H29B H 0.2200 0.6114 0.9881 0.092 Uiso 1 1 calc R U . . .
H29C H 0.2644 0.6294 0.9174 0.092 Uiso 1 1 calc R U . . .
C30 C 0.0910(5) 0.6942(3) 0.9870(4) 0.0492(17) Uani 1 1 d . . . . .
H30A H 0.0701 0.7322 0.9904 0.074 Uiso 1 1 calc R U . . .
H30B H 0.1133 0.6778 1.0403 0.074 Uiso 1 1 calc R U . . .
H30C H 0.0295 0.6739 0.9518 0.074 Uiso 1 1 calc R U . . .
C31 C -0.0665(5) 0.7521(3) 0.6836(4) 0.0400(15) Uani 1 1 d . . . . .
H31 H -0.0567 0.7635 0.6322 0.048 Uiso 1 1 calc R U . . .
C32 C -0.1207(5) 0.6960(3) 0.6699(4) 0.0546(19) Uani 1 1 d . . . . .
H32A H -0.0698 0.6688 0.6626 0.082 Uiso 1 1 calc R U . . .
H32B H -0.1847 0.6971 0.6222 0.082 Uiso 1 1 calc R U . . .
H32C H -0.1423 0.6861 0.7163 0.082 Uiso 1 1 calc R U . . .
C33 C -0.1375(5) 0.7949(3) 0.7044(4) 0.0520(18) Uani 1 1 d . . . . .
H33A H -0.1517 0.7842 0.7535 0.078 Uiso 1 1 calc R U . . .
H33B H -0.2060 0.7978 0.6607 0.078 Uiso 1 1 calc R U . . .
H33C H -0.1005 0.8302 0.7124 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3205(5) 0.8157(3) 0.7736(4) 0.0363(14) Uani 1 1 d . . . . .
H34 H 0.3857 0.8153 0.8224 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2899(6) 0.8752(3) 0.7534(5) 0.0546(19) Uani 1 1 d . . . . .
H35A H 0.2269 0.8771 0.7050 0.082 Uiso 1 1 calc R U . . .
H35B H 0.3506 0.8944 0.7444 0.082 Uiso 1 1 calc R U . . .
H35C H 0.2725 0.8923 0.7977 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3505(5) 0.7879(3) 0.7077(4) 0.0486(17) Uani 1 1 d . . . . .
H36A H 0.3702 0.7499 0.7226 0.073 Uiso 1 1 calc R U . . .
H36B H 0.4120 0.8068 0.6992 0.073 Uiso 1 1 calc R U . . .
H36C H 0.2889 0.7889 0.6583 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3281(6) 0.5359(3) 0.7697(4) 0.0447(16) Uani 1 1 d . . . . .
H37A H 0.3825 0.5152 0.8118 0.054 Uiso 1 1 calc R U . . .
H37B H 0.2698 0.5460 0.7914 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2796(5) 0.4971(3) 0.6997(4) 0.0466(17) Uani 1 1 d . . . . .
H38A H 0.2399 0.4679 0.7171 0.056 Uiso 1 1 calc R U . . .
H38B H 0.2269 0.5174 0.6560 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3622(6) 0.4712(3) 0.6678(4) 0.0515(18) Uani 1 1 d . . . . .
H39A H 0.4161 0.4518 0.7120 0.062 Uiso 1 1 calc R U . . .
H39B H 0.4006 0.5004 0.6494 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3157(7) 0.4311(3) 0.5992(5) 0.062(2) Uani 1 1 d . . . . .
H40A H 0.2699 0.4043 0.6152 0.074 Uiso 1 1 calc R U . . .
H40B H 0.2690 0.4513 0.5524 0.074 Uiso 1 1 calc R U . . .
C41 C 0.4015(7) 0.4006(3) 0.5749(6) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.3659 0.3812 0.5242 0.083 Uiso 1 1 calc R U . . .
H41B H 0.4345 0.3728 0.6160 0.083 Uiso 1 1 calc R U . . .
C42 C 0.4922(7) 0.4368(3) 0.5639(5) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.5317 0.4539 0.6157 0.081 Uiso 1 1 calc R U . . .
H42B H 0.5439 0.4133 0.5486 0.081 Uiso 1 1 calc R U . . .
C43 C 0.4537(6) 0.4813(3) 0.5017(5) 0.0591(19) Uani 1 1 d . . . . .
H43A H 0.3980 0.5035 0.5144 0.071 Uiso 1 1 calc R U . . .
H43B H 0.4199 0.4645 0.4487 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3056(5) 0.6230(3) 0.6565(3) 0.0417(15) Uani 1 1 d . . . . .
H44A H 0.3415 0.6542 0.6401 0.050 Uiso 1 1 calc R U . . .
H44B H 0.2974 0.5937 0.6165 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1935(6) 0.6409(3) 0.6565(4) 0.0483(17) Uani 1 1 d D . . . .
H45A H 0.2023 0.6620 0.7058 0.058 Uiso 0.579(9) 1 calc R U P A 1
H45B H 0.1516 0.6077 0.6592 0.058 Uiso 0.579(9) 1 calc R U P A 1
H45C H 0.1981 0.6739 0.6894 0.058 Uiso 0.421(9) 1 calc R U P A 2
H45D H 0.1578 0.6115 0.6772 0.058 Uiso 0.421(9) 1 calc R U P A 2
C46 C 0.1258(11) 0.6753(5) 0.5849(7) 0.041(3) Uani 0.579(9) 1 d D U P A 1
H46A H 0.1673 0.7080 0.5797 0.049 Uiso 0.579(9) 1 calc R U P A 1
H46B H 0.0588 0.6875 0.5942 0.049 Uiso 0.579(9) 1 calc R U P A 1
C47 C 0.0965(9) 0.6416(5) 0.5064(6) 0.039(3) Uani 0.579(9) 1 d D U P A 1
H47A H 0.0630 0.6662 0.4608 0.047 Uiso 0.579(9) 1 calc R U P A 1
H47B H 0.1638 0.6271 0.4999 0.047 Uiso 0.579(9) 1 calc R U P A 1
C48 C 0.0211(9) 0.5952(4) 0.5033(6) 0.041(3) Uani 0.579(9) 1 d D U P A 1
H48A H -0.0453 0.6093 0.5117 0.049 Uiso 0.579(9) 1 calc R U P A 1
H48B H 0.0556 0.5695 0.5472 0.049 Uiso 0.579(9) 1 calc R U P A 1
C49 C -0.0091(9) 0.5649(5) 0.4246(6) 0.043(3) Uani 0.579(9) 1 d D U P A 1
H49A H -0.0659 0.5379 0.4232 0.052 Uiso 0.579(9) 1 calc R U P A 1
H49B H -0.0398 0.5911 0.3807 0.052 Uiso 0.579(9) 1 calc R U P A 1
C50 C 0.0848(10) 0.5359(5) 0.4107(8) 0.048(3) Uani 0.579(9) 1 d D U P A 1
H50A H 0.1184 0.5114 0.4564 0.058 Uiso 0.579(9) 1 calc R U P A 1
H50B H 0.1396 0.5633 0.4088 0.058 Uiso 0.579(9) 1 calc R U P A 1
C51 C 0.0529(12) 0.5019(6) 0.3322(9) 0.053(4) Uani 0.579(9) 1 d D U P A 1
H51A H 0.0193 0.5267 0.2870 0.063 Uiso 0.579(9) 1 calc R U P A 1
H51B H -0.0028 0.4752 0.3343 0.063 Uiso 0.579(9) 1 calc R U P A 1
C52 C 0.1459(14) 0.4703(13) 0.3140(12) 0.069(6) Uani 0.579(9) 1 d D U P A 1
H52A H 0.2059 0.4962 0.3196 0.082 Uiso 0.579(9) 1 calc R U P A 1
H52B H 0.1726 0.4421 0.3556 0.082 Uiso 0.579(9) 1 calc R U P A 1
C46A C 0.1318(15) 0.6526(7) 0.5680(6) 0.040(5) Uani 0.421(9) 1 d D U P A 2
H46C H 0.1704 0.6824 0.5509 0.047 Uiso 0.421(9) 1 calc R U P A 2
H46D H 0.0599 0.6670 0.5651 0.047 Uiso 0.421(9) 1 calc R U P A 2
C47A C 0.1134(14) 0.6064(7) 0.5052(8) 0.046(5) Uani 0.421(9) 1 d D U P A 2
H47C H 0.1843 0.5947 0.5019 0.056 Uiso 0.421(9) 1 calc R U P A 2
H47D H 0.0808 0.5748 0.5236 0.056 Uiso 0.421(9) 1 calc R U P A 2
C48A C 0.0419(16) 0.6223(7) 0.4231(9) 0.062(5) Uani 0.421(9) 1 d D U P A 2
H48C H 0.0632 0.6590 0.4103 0.075 Uiso 0.421(9) 1 calc R U P A 2
H48D H -0.0336 0.6245 0.4231 0.075 Uiso 0.421(9) 1 calc R U P A 2
C49A C 0.0474(18) 0.5830(7) 0.3588(10) 0.070(5) Uani 0.421(9) 1 d D U P A 2
H49C H -0.0036 0.5950 0.3069 0.084 Uiso 0.421(9) 1 calc R U P A 2
H49D H 0.1210 0.5837 0.3546 0.084 Uiso 0.421(9) 1 calc R U P A 2
C50A C 0.0201(17) 0.5258(7) 0.3755(11) 0.061(5) Uani 0.421(9) 1 d D U P A 2
H50C H -0.0508 0.5257 0.3846 0.073 Uiso 0.421(9) 1 calc R U P A 2
H50D H 0.0749 0.5127 0.4249 0.073 Uiso 0.421(9) 1 calc R U P A 2
C51A C 0.0156(18) 0.4857(10) 0.3045(13) 0.063(5) Uani 0.421(9) 1 d D U P A 2
H51C H -0.0103 0.4493 0.3142 0.076 Uiso 0.421(9) 1 calc R U P A 2
H51D H -0.0336 0.5000 0.2534 0.076 Uiso 0.421(9) 1 calc R U P A 2
C52A C 0.1351(18) 0.4821(18) 0.302(2) 0.069(6) Uani 0.421(9) 1 d D U P A 2
H52C H 0.1615 0.5180 0.2909 0.082 Uiso 0.421(9) 1 calc R U P A 2
H52D H 0.1851 0.4674 0.3524 0.082 Uiso 0.421(9) 1 calc R U P A 2
C53 C 0.1203(6) 0.4423(3) 0.2320(4) 0.059(2) Uani 1 1 d D . . . .
H53A H 0.0850 0.4685 0.1890 0.071 Uiso 0.579(9) 1 calc R U P A 1
H53B H 0.0704 0.4114 0.2285 0.071 Uiso 0.579(9) 1 calc R U P A 1
H53C H 0.0775 0.4606 0.1820 0.071 Uiso 0.421(9) 1 calc R U P A 2
H53D H 0.0782 0.4105 0.2399 0.071 Uiso 0.421(9) 1 calc R U P A 2
C54 C 0.2271(6) 0.4215(3) 0.2222(4) 0.0506(17) Uani 1 1 d . . . . .
H54A H 0.2679 0.4013 0.2709 0.061 Uiso 1 1 calc R U . . .
H54B H 0.2095 0.3957 0.1769 0.061 Uiso 1 1 calc R U . . .
C55 C 0.2982(6) 0.4657(3) 0.2078(5) 0.0561(19) Uani 1 1 d . . . . .
H55A H 0.3212 0.4895 0.2554 0.067 Uiso 1 1 calc R U . . .
H55B H 0.2551 0.4881 0.1622 0.067 Uiso 1 1 calc R U . . .
C56 C 0.3979(6) 0.4455(3) 0.1906(4) 0.0528(18) Uani 1 1 d . . . . .
H56A H 0.4345 0.4769 0.1751 0.063 Uiso 1 1 calc R U . . .
H56B H 0.3757 0.4201 0.1448 0.063 Uiso 1 1 calc R U . . .
C57 C 0.4784(5) 0.4164(3) 0.2627(4) 0.0416(15) Uani 1 1 d . . . . .
H57A H 0.4458 0.3818 0.2727 0.050 Uiso 1 1 calc R U . . .
H57B H 0.4916 0.4396 0.3106 0.050 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 '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
C1 Au1 P1 176.81(15) . .
C37 P1 Au1 114.6(2) . .
C37 P1 C57 110.4(3) . 3_666
C44 P1 Au1 111.9(2) . .
C44 P1 C37 104.9(3) . .
C44 P1 C57 104.3(3) . 3_666
C57 P1 Au1 110.1(2) 3_666 .
C2 C1 Au1 119.6(4) . .
C6 C1 Au1 120.9(4) . .
C6 C1 C2 119.5(5) . .
C1 C2 C7 120.8(5) . .
C3 C2 C1 119.9(5) . .
C3 C2 C7 119.4(5) . .
C2 C3 H3 119.8 . .
C4 C3 C2 120.4(5) . .
C4 C3 H3 119.8 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.8(5) . .
C5 C4 H4 120.1 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.3(5) . .
C6 C5 H5 119.9 . .
C1 C6 C22 120.6(5) . .
C5 C6 C1 120.3(5) . .
C5 C6 C22 119.1(5) . .
C8 C7 C2 121.4(5) . .
C8 C7 C12 119.5(5) . .
C12 C7 C2 119.1(5) . .
C7 C8 C9 118.5(5) . .
C7 C8 C13 121.7(5) . .
C9 C8 C13 119.7(5) . .
C8 C9 H9 118.6 . .
C10 C9 C8 122.9(6) . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.6(5) . .
C9 C10 C16 119.9(6) . .
C11 C10 C16 122.4(5) . .
C10 C11 H11 118.8 . .
C10 C11 C12 122.3(6) . .
C12 C11 H11 118.8 . .
C7 C12 C19 121.5(5) . .
C11 C12 C7 119.1(5) . .
C11 C12 C19 119.3(5) . .
C8 C13 H13 107.4 . .
C14 C13 C8 109.8(6) . .
C14 C13 H13 107.4 . .
C15 C13 C8 114.2(5) . .
C15 C13 H13 107.4 . .
C15 C13 C14 110.5(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16 107.3 . .
C10 C16 C17 111.0(5) . .
C17 C16 H16 107.3 . .
C18 C16 C10 114.1(5) . .
C18 C16 H16 107.3 . .
C18 C16 C17 109.6(6) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19 107.1 . .
C12 C19 C21 112.5(6) . .
C20 C19 C12 110.9(5) . .
C20 C19 H19 107.1 . .
C20 C19 C21 111.7(6) . .
C21 C19 H19 107.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C6 119.9(5) . .
C27 C22 C6 120.4(5) . .
C27 C22 C23 119.7(5) . .
C22 C23 C28 121.4(5) . .
C24 C23 C22 118.8(5) . .
C24 C23 C28 119.8(5) . .
C23 C24 H24 118.7 . .
C25 C24 C23 122.6(6) . .
C25 C24 H24 118.7 . .
C24 C25 C26 117.3(5) . .
C24 C25 C31 122.2(5) . .
C26 C25 C31 120.5(5) . .
C25 C26 H26 118.9 . .
C25 C26 C27 122.3(6) . .
C27 C26 H26 118.9 . .
C22 C27 C26 119.3(5) . .
C22 C27 C34 122.3(5) . .
C26 C27 C34 118.3(5) . .
C23 C28 H28 108.2 . .
C23 C28 C29 110.6(5) . .
C29 C28 H28 108.2 . .
C30 C28 C23 113.6(5) . .
C30 C28 H28 108.2 . .
C30 C28 C29 107.9(6) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31 107.2 . .
C25 C31 C32 113.0(5) . .
C25 C31 C33 110.2(5) . .
C32 C31 H31 107.2 . .
C33 C31 H31 107.2 . .
C33 C31 C32 111.8(6) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C27 C34 H34 107.5 . .
C35 C34 C27 111.7(5) . .
C35 C34 H34 107.5 . .
C36 C34 C27 111.0(5) . .
C36 C34 H34 107.5 . .
C36 C34 C35 111.5(5) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
P1 C37 H37A 107.5 . .
P1 C37 H37B 107.5 . .
H37A C37 H37B 107.0 . .
C38 C37 P1 119.1(5) . .
C38 C37 H37A 107.5 . .
C38 C37 H37B 107.5 . .
C37 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C39 C38 C37 113.9(6) . .
C39 C38 H38A 108.8 . .
C39 C38 H38B 108.8 . .
C38 C39 H39A 108.6 . .
C38 C39 H39B 108.6 . .
C38 C39 C40 114.7(6) . .
H39A C39 H39B 107.6 . .
C40 C39 H39A 108.6 . .
C40 C39 H39B 108.6 . .
C39 C40 H40A 108.8 . .
C39 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
C41 C40 C39 113.6(7) . .
C41 C40 H40A 108.8 . .
C41 C40 H40B 108.8 . .
C40 C41 H41A 108.6 . .
C40 C41 H41B 108.6 . .
C40 C41 C42 114.8(7) . .
H41A C41 H41B 107.6 . .
C42 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
C41 C42 H42A 108.6 . .
C41 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
C43 C42 C41 114.6(7) . .
C43 C42 H42A 108.6 . .
C43 C42 H42B 108.6 . .
C42 C43 C43 112.1(8) . 3_666
C42 C43 H43A 109.2 . .
C42 C43 H43B 109.2 . .
C43 C43 H43A 109.2 3_666 .
C43 C43 H43B 109.2 3_666 .
H43A C43 H43B 107.9 . .
P1 C44 H44A 108.9 . .
P1 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
C45 C44 P1 113.5(4) . .
C45 C44 H44A 108.9 . .
C45 C44 H44B 108.9 . .
C44 C45 H45A 108.1 . .
C44 C45 H45B 108.1 . .
C44 C45 H45C 111.0 . .
C44 C45 H45D 111.0 . .
C44 C45 C46 117.0(8) . .
C44 C45 C46A 104.0(9) . .
H45A C45 H45B 107.3 . .
H45C C45 H45D 109.0 . .
C46 C45 H45A 108.1 . .
C46 C45 H45B 108.1 . .
C46A C45 H45C 111.0 . .
C46A C45 H45D 111.0 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 C47 110.7(9) . .
H46A C46 H46B 108.1 . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C46 C47 H47A 108.7 . .
C46 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
C48 C47 C46 114.0(10) . .
C48 C47 H47A 108.7 . .
C48 C47 H47B 108.7 . .
C47 C48 H48A 109.1 . .
C47 C48 H48B 109.1 . .
C47 C48 C49 112.4(9) . .
H48A C48 H48B 107.9 . .
C49 C48 H48A 109.1 . .
C49 C48 H48B 109.1 . .
C48 C49 H49A 108.9 . .
C48 C49 H49B 108.9 . .
H49A C49 H49B 107.7 . .
C50 C49 C48 113.4(9) . .
C50 C49 H49A 108.9 . .
C50 C49 H49B 108.9 . .
C49 C50 H50A 108.9 . .
C49 C50 H50B 108.9 . .
C49 C50 C51 113.6(10) . .
H50A C50 H50B 107.7 . .
C51 C50 H50A 108.9 . .
C51 C50 H50B 108.9 . .
C50 C51 H51A 108.1 . .
C50 C51 H51B 108.1 . .
C50 C51 C52 116.6(11) . .
H51A C51 H51B 107.3 . .
C52 C51 H51A 108.1 . .
C52 C51 H51B 108.1 . .
C51 C52 H52A 107.8 . .
C51 C52 H52B 107.8 . .
H52A C52 H52B 107.2 . .
C53 C52 C51 117.9(12) . .
C53 C52 H52A 107.8 . .
C53 C52 H52B 107.8 . .
C45 C46A H46C 107.3 . .
C45 C46A H46D 107.3 . .
C45 C46A C47A 120.1(12) . .
H46C C46A H46D 106.9 . .
C47A C46A H46C 107.3 . .
C47A C46A H46D 107.3 . .
C46A C47A H47C 108.7 . .
C46A C47A H47D 108.7 . .
H47C C47A H47D 107.6 . .
C48A C47A C46A 114.1(13) . .
C48A C47A H47C 108.7 . .
C48A C47A H47D 108.7 . .
C47A C48A H48C 108.9 . .
C47A C48A H48D 108.9 . .
C47A C48A C49A 113.4(14) . .
H48C C48A H48D 107.7 . .
C49A C48A H48C 108.9 . .
C49A C48A H48D 108.9 . .
C48A C49A H49C 109.2 . .
C48A C49A H49D 109.2 . .
H49C C49A H49D 107.9 . .
C50A C49A C48A 112.1(14) . .
C50A C49A H49C 109.2 . .
C50A C49A H49D 109.2 . .
C49A C50A H50C 109.2 . .
C49A C50A H50D 109.2 . .
C49A C50A C51A 112.1(15) . .
H50C C50A H50D 107.9 . .
C51A C50A H50C 109.2 . .
C51A C50A H50D 109.2 . .
C50A C51A H51C 110.6 . .
C50A C51A H51D 110.6 . .
H51C C51A H51D 108.7 . .
C52A C51A C50A 105.8(14) . .
C52A C51A H51C 110.6 . .
C52A C51A H51D 110.6 . .
C51A C52A H52C 111.6 . .
C51A C52A H52D 111.6 . .
H52C C52A H52D 109.4 . .
C53 C52A C51A 100.9(13) . .
C53 C52A H52C 111.6 . .
C53 C52A H52D 111.6 . .
C52 C53 H53A 109.9 . .
C52 C53 H53B 109.9 . .
C52 C53 C54 108.8(8) . .
C52A C53 H53C 108.6 . .
C52A C53 H53D 108.6 . .
C52A C53 C54 114.5(10) . .
H53A C53 H53B 108.3 . .
H53C C53 H53D 107.6 . .
C54 C53 H53A 109.9 . .
C54 C53 H53B 109.9 . .
C54 C53 H53C 108.6 . .
C54 C53 H53D 108.6 . .
C53 C54 H54A 108.7 . .
C53 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
C55 C54 C53 114.3(6) . .
C55 C54 H54A 108.7 . .
C55 C54 H54B 108.7 . .
C54 C55 H55A 108.6 . .
C54 C55 H55B 108.6 . .
C54 C55 C56 114.8(6) . .
H55A C55 H55B 107.6 . .
C56 C55 H55A 108.6 . .
C56 C55 H55B 108.6 . .
C55 C56 H56A 109.0 . .
C55 C56 H56B 109.0 . .
C55 C56 C57 112.8(6) . .
H56A C56 H56B 107.8 . .
C57 C56 H56A 109.0 . .
C57 C56 H56B 109.0 . .
P1 C57 H57A 109.1 3_666 .
P1 C57 H57B 109.1 3_666 .
C56 C57 P1 112.6(5) . 3_666
C56 C57 H57A 109.1 . .
C56 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2746(15) .
Au1 C1 2.070(5) .
P1 C37 1.817(7) .
P1 C44 1.816(6) .
P1 C57 1.846(7) 3_666
C1 C2 1.404(7) .
C1 C6 1.387(8) .
C2 C3 1.393(8) .
C2 C7 1.501(8) .
C3 H3 0.9500 .
C3 C4 1.373(8) .
C4 H4 0.9500 .
C4 C5 1.402(8) .
C5 H5 0.9500 .
C5 C6 1.380(8) .
C6 C22 1.523(7) .
C7 C8 1.396(8) .
C7 C12 1.415(8) .
C8 C9 1.402(8) .
C8 C13 1.526(8) .
C9 H9 0.9500 .
C9 C10 1.378(8) .
C10 C11 1.382(9) .
C10 C16 1.525(8) .
C11 H11 0.9500 .
C11 C12 1.389(8) .
C12 C19 1.520(9) .
C13 H13 1.0000 .
C13 C14 1.516(11) .
C13 C15 1.513(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16 1.0000 .
C16 C17 1.528(9) .
C16 C18 1.523(9) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 1.0000 .
C19 C20 1.517(10) .
C19 C21 1.535(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.410(8) .
C22 C27 1.391(8) .
C23 C24 1.394(8) .
C23 C28 1.528(8) .
C24 H24 0.9500 .
C24 C25 1.387(8) .
C25 C26 1.388(8) .
C25 C31 1.518(7) .
C26 H26 0.9500 .
C26 C27 1.398(8) .
C27 C34 1.541(8) .
C28 H28 1.0000 .
C28 C29 1.538(10) .
C28 C30 1.508(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 1.0000 .
C31 C32 1.534(9) .
C31 C33 1.523(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34 1.0000 .
C34 C35 1.525(9) .
C34 C36 1.510(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.528(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.511(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.530(10) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.522(11) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.544(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.519(12) .
C43 C43 1.536(15) 3_666
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.531(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 H45C 0.9900 .
C45 H45D 0.9900 .
C45 C46 1.544(8) .
C45 C46A 1.542(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.555(15) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.498(14) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.514(14) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.508(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.559(16) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.561(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.541(9) .
C46A H46C 0.9900 .
C46A H46D 0.9900 .
C46A C47A 1.552(19) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C47A C48A 1.505(16) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C48A C49A 1.510(18) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C49A C50A 1.501(18) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C50A C51A 1.58(2) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C51A C52A 1.581(19) .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C52A C53 1.540(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 H53C 0.9900 .
C53 H53D 0.9900 .
C53 C54 1.548(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C55 1.502(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.515(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.545(9) .
C57 P1 1.846(7) 3_666
C57 H57A 0.9900 .
C57 H57B 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 P1 C37 C38 162.9(5) . . . .
Au1 P1 C44 C45 -58.0(5) . . . .
Au1 C1 C2 C3 178.6(4) . . . .
Au1 C1 C2 C7 -2.7(7) . . . .
Au1 C1 C6 C5 -177.8(4) . . . .
Au1 C1 C6 C22 1.3(7) . . . .
P1 C37 C38 C39 66.2(7) . . . .
P1 C44 C45 C46 165.0(7) . . . .
P1 C44 C45 C46A -173.0(8) . . . .
C1 C2 C3 C4 -1.0(8) . . . .
C1 C2 C7 C8 95.3(7) . . . .
C1 C2 C7 C12 -82.0(7) . . . .
C1 C6 C22 C23 89.5(7) . . . .
C1 C6 C22 C27 -90.3(7) . . . .
C2 C1 C6 C5 0.5(8) . . . .
C2 C1 C6 C22 179.7(5) . . . .
C2 C3 C4 C5 0.9(9) . . . .
C2 C7 C8 C9 179.0(5) . . . .
C2 C7 C8 C13 -3.4(8) . . . .
C2 C7 C12 C11 -179.6(5) . . . .
C2 C7 C12 C19 -2.1(8) . . . .
C3 C2 C7 C8 -86.0(7) . . . .
C3 C2 C7 C12 96.7(6) . . . .
C3 C4 C5 C6 -0.1(9) . . . .
C4 C5 C6 C1 -0.6(9) . . . .
C4 C5 C6 C22 -179.7(5) . . . .
C5 C6 C22 C23 -91.3(7) . . . .
C5 C6 C22 C27 88.9(7) . . . .
C6 C1 C2 C3 0.3(8) . . . .
C6 C1 C2 C7 178.9(5) . . . .
C6 C22 C23 C24 179.1(5) . . . .
C6 C22 C23 C28 -4.3(9) . . . .
C6 C22 C27 C26 -178.7(5) . . . .
C6 C22 C27 C34 4.6(9) . . . .
C7 C2 C3 C4 -179.7(5) . . . .
C7 C8 C9 C10 2.3(9) . . . .
C7 C8 C13 C14 -98.4(7) . . . .
C7 C8 C13 C15 136.9(6) . . . .
C7 C12 C19 C20 -107.6(7) . . . .
C7 C12 C19 C21 126.5(6) . . . .
C8 C7 C12 C11 3.0(8) . . . .
C8 C7 C12 C19 -179.5(5) . . . .
C8 C9 C10 C11 -0.2(9) . . . .
C8 C9 C10 C16 -177.8(5) . . . .
C9 C8 C13 C14 79.2(7) . . . .
C9 C8 C13 C15 -45.5(8) . . . .
C9 C10 C11 C12 -0.5(9) . . . .
C9 C10 C16 C17 85.5(7) . . . .
C9 C10 C16 C18 -150.2(6) . . . .
C10 C11 C12 C7 -0.9(9) . . . .
C10 C11 C12 C19 -178.4(6) . . . .
C11 C10 C16 C17 -92.0(7) . . . .
C11 C10 C16 C18 32.4(9) . . . .
C11 C12 C19 C20 69.9(8) . . . .
C11 C12 C19 C21 -56.0(8) . . . .
C12 C7 C8 C9 -3.7(8) . . . .
C12 C7 C8 C13 173.9(5) . . . .
C13 C8 C9 C10 -175.3(6) . . . .
C16 C10 C11 C12 177.0(5) . . . .
C22 C23 C24 C25 -0.6(10) . . . .
C22 C23 C28 C29 -99.2(7) . . . .
C22 C23 C28 C30 139.2(6) . . . .
C22 C27 C34 C35 -123.4(6) . . . .
C22 C27 C34 C36 111.6(6) . . . .
C23 C22 C27 C26 1.5(9) . . . .
C23 C22 C27 C34 -175.3(5) . . . .
C23 C24 C25 C26 1.8(10) . . . .
C23 C24 C25 C31 -175.5(6) . . . .
C24 C23 C28 C29 77.3(7) . . . .
C24 C23 C28 C30 -44.3(9) . . . .
C24 C25 C26 C27 -1.3(10) . . . .
C24 C25 C31 C32 -43.7(9) . . . .
C24 C25 C31 C33 82.1(8) . . . .
C25 C26 C27 C22 -0.3(9) . . . .
C25 C26 C27 C34 176.6(6) . . . .
C26 C25 C31 C32 139.1(6) . . . .
C26 C25 C31 C33 -95.0(7) . . . .
C26 C27 C34 C35 59.9(8) . . . .
C26 C27 C34 C36 -65.2(7) . . . .
C27 C22 C23 C24 -1.0(9) . . . .
C27 C22 C23 C28 175.5(6) . . . .
C28 C23 C24 C25 -177.2(6) . . . .
C31 C25 C26 C27 176.0(6) . . . .
C37 P1 C44 C45 66.9(6) . . . .
C37 C38 C39 C40 178.5(6) . . . .
C38 C39 C40 C41 -173.0(7) . . . .
C39 C40 C41 C42 -47.4(10) . . . .
C40 C41 C42 C43 -58.8(10) . . . .
C41 C42 C43 C43 175.4(8) . . . 3_666
C44 P1 C37 C38 39.8(6) . . . .
C44 C45 C46 C47 65.1(12) . . . .
C44 C45 C46A C47A 61.3(17) . . . .
C45 C46 C47 C48 66.9(14) . . . .
C45 C46A C47A C48A 173.7(16) . . . .
C46 C47 C48 C49 177.6(9) . . . .
C47 C48 C49 C50 65.8(14) . . . .
C48 C49 C50 C51 176.5(11) . . . .
C49 C50 C51 C52 -179.6(18) . . . .
C50 C51 C52 C53 -172.2(19) . . . .
C51 C52 C53 C54 171.3(19) . . . .
C52 C53 C54 C55 -72.9(16) . . . .
C46A C47A C48A C49A 165.2(17) . . . .
C47A C48A C49A C50A 57(2) . . . .
C48A C49A C50A C51A 174.9(16) . . . .
C49A C50A C51A C52A 66(3) . . . .
C50A C51A C52A C53 180(2) . . . .
C51A C52A C53 C54 -169.8(18) . . . .
C52A C53 C54 C55 -60(2) . . . .
C53 C54 C55 C56 -174.7(6) . . . .
C54 C55 C56 C57 -65.9(9) . . . .
C55 C56 C57 P1 -171.0(5) . . . 3_666
C57 P1 C37 C38 -72.1(6) 3_666 . . .
C57 P1 C44 C45 -177.0(5) 3_666 . . .
