#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:15:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178775 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/29/4102992.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_4102992
loop_
_publ_author_name
'Gerald F. Manbeck'
'William W. Brennessel'
'Robert A. Stockland'
'Richard Eisenberg'
_publ_section_title
;
 Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and
 Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence
 Polymorphism in Au3Cu2 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12307
_journal_page_last               12318
_journal_paper_doi               10.1021/ja103400e
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H54 Au O4, C36 H30 N P2'
_chemical_formula_sum            'C78 H84 Au N O4 P2'
_chemical_formula_weight         1358.37
_chemical_name_common            1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.595(2)
_cell_length_b                   22.072(2)
_cell_length_c                   15.8951(17)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.12
_cell_measurement_theta_min      2.28
_cell_volume                     6257.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77158
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.6747
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.238
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
'Flack H D (1983), 16006 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         33014
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                28491
_reflns_number_total             33014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103400e_si_003_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        6257.3(12)
_cod_database_code               4102992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.5000 0.535350(4) 0.5000 0.01402(3) Uani 1 2 d S
O1 O 0.39777(11) 0.47453(8) 0.77079(13) 0.0192(3) Uani 1 1 d .
H1 H 0.4374 0.4857 0.7985 0.029 Uiso 1 1 d R
O2 O 0.45619(14) 0.95945(10) 0.73197(15) 0.0329(5) Uani 1 1 d .
C1 C 0.45270(13) 0.53475(16) 0.59815(16) 0.0154(4) Uani 1 1 d .
C2 C 0.42275(13) 0.53406(12) 0.65716(16) 0.0154(4) Uani 1 1 d .
C3 C 0.37983(12) 0.52971(11) 0.72221(15) 0.0152(4) Uani 1 1 d .
C4 C 0.29405(13) 0.52903(11) 0.67494(16) 0.0180(4) Uani 1 1 d .
H4A H 0.2848 0.5151 0.6136 0.022 Uiso 1 1 calc R
H4B H 0.2679 0.5013 0.7055 0.022 Uiso 1 1 calc R
C5 C 0.26529(13) 0.59445(11) 0.67707(16) 0.0170(4) Uani 1 1 d .
H5A H 0.2390 0.6088 0.6173 0.020 Uiso 1 1 calc R
H5B H 0.2308 0.5973 0.7143 0.020 Uiso 1 1 calc R
C6 C 0.33710(12) 0.63120(10) 0.71653(15) 0.0135(4) Uani 1 1 d .
H6A H 0.3608 0.6372 0.6680 0.016 Uiso 1 1 calc R
C7 C 0.38822(12) 0.58759(11) 0.78136(16) 0.0145(4) Uani 1 1 d .
C8 C 0.35789(14) 0.57254(12) 0.85987(17) 0.0194(4) Uani 1 1 d .
H8A H 0.3517 0.6101 0.8900 0.029 Uiso 1 1 calc R
H8B H 0.3934 0.5459 0.9008 0.029 Uiso 1 1 calc R
H8C H 0.3094 0.5520 0.8387 0.029 Uiso 1 1 calc R
C9 C 0.46674(12) 0.61438(11) 0.81416(16) 0.0158(4) Uani 1 1 d .
H9A H 0.4895 0.6168 0.7650 0.019 Uiso 1 1 calc R
H9B H 0.4985 0.5876 0.8597 0.019 Uiso 1 1 calc R
C10 C 0.46399(13) 0.67807(11) 0.85267(16) 0.0171(4) Uani 1 1 d .
H10A H 0.5151 0.6956 0.8694 0.021 Uiso 1 1 calc R
H10B H 0.4474 0.6747 0.9064 0.021 Uiso 1 1 calc R
C11 C 0.41059(12) 0.72108(10) 0.78766(15) 0.0147(4) Uani 1 1 d .
H11A H 0.4303 0.7232 0.7353 0.018 Uiso 1 1 calc R
C12 C 0.33100(12) 0.69382(10) 0.75386(15) 0.0145(4) Uani 1 1 d .
H12A H 0.3090 0.6898 0.8042 0.017 Uiso 1 1 calc R
C13 C 0.28079(13) 0.73443(11) 0.68476(16) 0.0175(4) Uani 1 1 d .
H13A H 0.2293 0.7176 0.6673 0.021 Uiso 1 1 calc R
H13B H 0.2993 0.7350 0.6322 0.021 Uiso 1 1 calc R
C14 C 0.27861(13) 0.79911(11) 0.71806(18) 0.0189(4) Uani 1 1 d .
H14A H 0.2492 0.8249 0.6695 0.023 Uiso 1 1 calc R
H14B H 0.2531 0.7993 0.7650 0.023 Uiso 1 1 calc R
C15 C 0.35582(13) 0.82504(11) 0.75311(16) 0.0169(4) Uani 1 1 d .
C16 C 0.41200(13) 0.78751(11) 0.82153(15) 0.0159(4) Uani 1 1 d .
C17 C 0.39006(15) 0.79055(12) 0.90830(16) 0.0208(5) Uani 1 1 d .
H17A H 0.3923 0.8327 0.9283 0.031 Uiso 1 1 calc R
H17B H 0.4250 0.7659 0.9529 0.031 Uiso 1 1 calc R
H17C H 0.3390 0.7750 0.8986 0.031 Uiso 1 1 calc R
C18 C 0.49162(14) 0.81315(12) 0.83542(17) 0.0192(4) Uani 1 1 d .
H18A H 0.5248 0.7962 0.8905 0.023 Uiso 1 1 calc R
H18B H 0.5109 0.7994 0.7866 0.023 Uiso 1 1 calc R
C19 C 0.49593(16) 0.88239(12) 0.84032(18) 0.0237(5) Uani 1 1 d .
H19A H 0.4835 0.8963 0.8937 0.028 Uiso 1 1 calc R
H19B H 0.5478 0.8955 0.8447 0.028 Uiso 1 1 calc R
C20 C 0.44297(16) 0.91106(12) 0.76115(18) 0.0235(5) Uani 1 1 d .
C21 C 0.37236(15) 0.87913(11) 0.72433(17) 0.0210(5) Uani 1 1 d .
H21A H 0.3359 0.8977 0.6772 0.025 Uiso 1 1 calc R
Au2 Au 0.5000 0.464659(5) 1.0000 0.01591(3) Uani 1 2 d S
O3 O 0.60729(12) 0.49518(14) 0.72171(14) 0.0355(6) Uani 1 1 d .
H3 H 0.5694 0.5201 0.7169 0.053 Uiso 1 1 d R
O4 O 0.95311(16) 0.67397(16) 1.34187(18) 0.0512(8) Uani 1 1 d .
C22 C 0.56239(15) 0.46813(16) 0.91708(18) 0.0185(5) Uani 1 1 d .
C23 C 0.60022(15) 0.47437(13) 0.86730(18) 0.0209(5) Uani 1 1 d .
C24 C 0.64957(15) 0.48623(14) 0.81057(17) 0.0227(5) Uani 1 1 d .
C25 C 0.70335(15) 0.43198(15) 0.81117(19) 0.0265(6) Uani 1 1 d .
H25A H 0.6815 0.3940 0.8260 0.032 Uiso 1 1 calc R
H25B H 0.7117 0.4272 0.7527 0.032 Uiso 1 1 calc R
C26 C 0.77823(15) 0.44613(13) 0.88101(18) 0.0236(5) Uani 1 1 d .
H26A H 0.7922 0.4131 0.9247 0.028 Uiso 1 1 calc R
H26B H 0.8193 0.4520 0.8534 0.028 Uiso 1 1 calc R
C27 C 0.76195(13) 0.50497(11) 0.92370(16) 0.0176(4) Uani 1 1 d .
H27A H 0.7346 0.4931 0.9670 0.021 Uiso 1 1 calc R
C28 C 0.70526(13) 0.53892(13) 0.84917(16) 0.0202(4) Uani 1 1 d .
C29 C 0.74002(17) 0.56137(16) 0.77831(19) 0.0299(6) Uani 1 1 d .
H29A H 0.7794 0.5910 0.8038 0.045 Uiso 1 1 calc R
H29B H 0.7012 0.5805 0.7308 0.045 Uiso 1 1 calc R
H29C H 0.7617 0.5270 0.7549 0.045 Uiso 1 1 calc R
C30 C 0.67435(14) 0.59237(12) 0.88923(18) 0.0209(5) Uani 1 1 d .
H30A H 0.6441 0.5769 0.9268 0.025 Uiso 1 1 calc R
H30B H 0.6411 0.6168 0.8417 0.025 Uiso 1 1 calc R
C31 C 0.73739(14) 0.63269(12) 0.94411(19) 0.0226(5) Uani 1 1 d .
H31A H 0.7153 0.6643 0.9733 0.027 Uiso 1 1 calc R
H31B H 0.7623 0.6532 0.9046 0.027 Uiso 1 1 calc R
C32 C 0.79680(13) 0.59722(11) 1.01449(16) 0.0173(4) Uani 1 1 d .
H32A H 0.7696 0.5789 1.0543 0.021 Uiso 1 1 calc R
C33 C 0.82778(13) 0.54376(11) 0.97293(16) 0.0178(4) Uani 1 1 d .
H33A H 0.8535 0.5600 0.9303 0.021 Uiso 1 1 calc R
C34 C 0.88403(15) 0.50734(13) 1.04305(19) 0.0234(5) Uani 1 1 d .
H34A H 0.8583 0.4890 1.0835 0.028 Uiso 1 1 calc R
H34B H 0.9046 0.4741 1.0149 0.028 Uiso 1 1 calc R
C35 C 0.94783(15) 0.54758(13) 1.09471(19) 0.0247(5) Uani 1 1 d .
H35A H 0.9821 0.5235 1.1419 0.030 Uiso 1 1 calc R
H35B H 0.9768 0.5624 1.0553 0.030 Uiso 1 1 calc R
C36 C 0.91901(14) 0.60075(12) 1.13446(17) 0.0203(4) Uani 1 1 d .
C37 C 0.85801(14) 0.63895(12) 1.07299(17) 0.0190(4) Uani 1 1 d .
C38 C 0.89555(16) 0.67866(14) 1.0175(2) 0.0256(5) Uani 1 1 d .
H38A H 0.9378 0.7007 1.0564 0.038 Uiso 1 1 calc R
H38B H 0.8589 0.7077 0.9832 0.038 Uiso 1 1 calc R
H38C H 0.9138 0.6529 0.9778 0.038 Uiso 1 1 calc R
C39 C 0.82171(16) 0.67969(13) 1.1281(2) 0.0245(5) Uani 1 1 d .
H39A H 0.7908 0.7107 1.0893 0.029 Uiso 1 1 calc R
H39B H 0.7878 0.6547 1.1518 0.029 Uiso 1 1 calc R
C40 C 0.87765(17) 0.71146(14) 1.2040(2) 0.0296(6) Uani 1 1 d .
H40A H 0.9082 0.7401 1.1806 0.036 Uiso 1 1 calc R
H40B H 0.8502 0.7350 1.2381 0.036 Uiso 1 1 calc R
C41 C 0.92801(16) 0.66650(16) 1.2628(2) 0.0308(6) Uani 1 1 d .
C42 C 0.94866(15) 0.61355(15) 1.2194(2) 0.0271(5) Uani 1 1 d .
H42A H 0.9853 0.5867 1.2537 0.032 Uiso 1 1 calc R
P1 P 0.32129(3) 0.82880(3) 0.33921(4) 0.01366(10) Uani 1 1 d .
P2 P 0.19092(3) 0.77663(3) 0.39441(4) 0.01429(10) Uani 1 1 d .
N1 N 0.26808(11) 0.80554(10) 0.39355(14) 0.0172(4) Uani 1 1 d .
C43 C 0.27862(13) 0.83854(11) 0.22397(16) 0.0163(4) Uani 1 1 d .
C44 C 0.21883(14) 0.87967(11) 0.19762(17) 0.0191(4) Uani 1 1 d .
H44A H 0.2015 0.9004 0.2405 0.023 Uiso 1 1 calc R
C45 C 0.18509(15) 0.89012(13) 0.10979(18) 0.0233(5) Uani 1 1 d .
H45A H 0.1454 0.9187 0.0923 0.028 Uiso 1 1 calc R
C46 C 0.20906(17) 0.85890(15) 0.04684(19) 0.0267(6) Uani 1 1 d .
H46A H 0.1855 0.8660 -0.0136 0.032 Uiso 1 1 calc R
C47 C 0.26741(18) 0.81735(15) 0.07187(19) 0.0264(5) Uani 1 1 d .
H47A H 0.2832 0.7958 0.0285 0.032 Uiso 1 1 calc R
C48 C 0.30273(15) 0.80722(13) 0.16048(17) 0.0210(5) Uani 1 1 d .
H48A H 0.3430 0.7792 0.1776 0.025 Uiso 1 1 calc R
C49 C 0.35755(13) 0.90126(11) 0.38190(16) 0.0165(4) Uani 1 1 d .
C50 C 0.36755(15) 0.91248(12) 0.47131(17) 0.0209(5) Uani 1 1 d .
H50A H 0.3557 0.8821 0.5076 0.025 Uiso 1 1 calc R
C51 C 0.39484(15) 0.96836(13) 0.5066(2) 0.0261(5) Uani 1 1 d .
H51A H 0.4029 0.9759 0.5674 0.031 Uiso 1 1 calc R
C52 C 0.41025(16) 1.01279(13) 0.4535(2) 0.0298(6) Uani 1 1 d .
H52A H 0.4270 1.0514 0.4774 0.036 Uiso 1 1 calc R
C53 C 0.40155(15) 1.00165(13) 0.3651(2) 0.0266(6) Uani 1 1 d .
H53A H 0.4132 1.0324 0.3293 0.032 Uiso 1 1 calc R
C54 C 0.37586(14) 0.94585(12) 0.32930(19) 0.0218(5) Uani 1 1 d .
H54A H 0.3707 0.9380 0.2691 0.026 Uiso 1 1 calc R
C55 C 0.39974(13) 0.77846(11) 0.35480(15) 0.0159(4) Uani 1 1 d .
C56 C 0.47321(13) 0.79864(12) 0.38877(16) 0.0177(4) Uani 1 1 d .
H56A H 0.4834 0.8408 0.3967 0.021 Uiso 1 1 calc R
C57 C 0.53174(14) 0.75690(13) 0.41105(17) 0.0205(4) Uani 1 1 d .
H57A H 0.5819 0.7706 0.4340 0.025 Uiso 1 1 calc R
C58 C 0.51687(15) 0.69538(13) 0.39986(17) 0.0215(5) Uani 1 1 d .
H58A H 0.5567 0.6670 0.4172 0.026 Uiso 1 1 calc R
C59 C 0.44386(15) 0.67506(12) 0.36335(17) 0.0198(4) Uani 1 1 d .
H59A H 0.4341 0.6330 0.3542 0.024 Uiso 1 1 calc R
C60 C 0.38559(14) 0.71628(11) 0.34035(17) 0.0185(4) Uani 1 1 d .
H60A H 0.3358 0.7025 0.3147 0.022 Uiso 1 1 calc R
C61 C 0.20110(14) 0.69591(11) 0.41013(16) 0.0165(4) Uani 1 1 d .
C62 C 0.27147(14) 0.67257(12) 0.45237(16) 0.0177(4) Uani 1 1 d .
H62A H 0.3122 0.6994 0.4755 0.021 Uiso 1 1 calc R
C63 C 0.28266(15) 0.61067(13) 0.46100(17) 0.0208(4) Uani 1 1 d .
H63A H 0.3308 0.5949 0.4902 0.025 Uiso 1 1 calc R
C64 C 0.22256(16) 0.57165(12) 0.42636(18) 0.0230(5) Uani 1 1 d .
H64A H 0.2299 0.5290 0.4310 0.028 Uiso 1 1 calc R
C65 C 0.15215(16) 0.59493(12) 0.3852(2) 0.0266(6) Uani 1 1 d .
H65A H 0.1114 0.5681 0.3620 0.032 Uiso 1 1 calc R
C66 C 0.14065(15) 0.65696(12) 0.37745(19) 0.0230(5) Uani 1 1 d .
H66A H 0.0921 0.6727 0.3502 0.028 Uiso 1 1 calc R
C67 C 0.15993(13) 0.81134(11) 0.47955(16) 0.0166(4) Uani 1 1 d .
C68 C 0.11629(13) 0.77941(12) 0.52346(16) 0.0185(4) Uani 1 1 d .
H68A H 0.1084 0.7371 0.5144 0.022 Uiso 1 1 calc R
C69 C 0.08462(14) 0.81043(14) 0.58050(17) 0.0225(5) Uani 1 1 d .
H69A H 0.0556 0.7889 0.6111 0.027 Uiso 1 1 calc R
C70 C 0.09482(15) 0.87176(14) 0.59305(17) 0.0236(5) Uani 1 1 d .
H70A H 0.0720 0.8924 0.6312 0.028 Uiso 1 1 calc R
C71 C 0.13841(15) 0.90378(13) 0.55014(18) 0.0230(5) Uani 1 1 d .
H71A H 0.1455 0.9462 0.5591 0.028 Uiso 1 1 calc R
C72 C 0.17162(15) 0.87348(12) 0.49397(18) 0.0205(4) Uani 1 1 d .
H72A H 0.2022 0.8951 0.4654 0.025 Uiso 1 1 calc R
C73 C 0.11651(13) 0.78910(11) 0.29549(16) 0.0161(4) Uani 1 1 d .
C74 C 0.06158(14) 0.83283(11) 0.29385(17) 0.0192(4) Uani 1 1 d .
H74A H 0.0602 0.8526 0.3465 0.023 Uiso 1 1 calc R
C75 C 0.00889(15) 0.84732(12) 0.21487(18) 0.0221(5) Uani 1 1 d .
H75A H -0.0286 0.8767 0.2139 0.027 Uiso 1 1 calc R
C76 C 0.01093(15) 0.81937(13) 0.13869(19) 0.0233(5) Uani 1 1 d .
H76A H -0.0243 0.8302 0.0848 0.028 Uiso 1 1 calc R
C77 C 0.06419(16) 0.77531(14) 0.13997(18) 0.0241(5) Uani 1 1 d .
H77A H 0.0646 0.7556 0.0869 0.029 Uiso 1 1 calc R
C78 C 0.11686(14) 0.75955(12) 0.21736(17) 0.0209(5) Uani 1 1 d .
H78A H 0.1530 0.7290 0.2177 0.025 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Au1 C1 179.2(2) 2_656 .
C3 O1 H1 94.3 . .
C2 C1 Au1 179.0(2) . .
C1 C2 C3 173.9(3) . .
O1 C3 C2 110.10(19) . .
O1 C3 C4 107.61(19) . .
C2 C3 C4 110.17(19) . .
O1 C3 C7 113.68(19) . .
C2 C3 C7 112.7(2) . .
C4 C3 C7 102.22(18) . .
C5 C4 C3 107.09(19) . .
C5 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
C5 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
C6 C5 C4 103.67(18) . .
C6 C5 H5A 111.0 . .
C4 C5 H5A 111.0 . .
C6 C5 H5B 111.0 . .
C4 C5 H5B 111.0 . .
H5A C5 H5B 109.0 . .
C12 C6 C7 114.20(19) . .
C12 C6 C5 119.13(19) . .
C7 C6 C5 104.22(18) . .
C12 C6 H6A 106.1 . .
C7 C6 H6A 106.1 . .
C5 C6 H6A 106.1 . .
C9 C7 C6 109.82(19) . .
C9 C7 C8 109.9(2) . .
C6 C7 C8 112.38(19) . .
C9 C7 C3 116.39(19) . .
C6 C7 C3 99.86(18) . .
C8 C7 C3 108.21(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 C10 110.73(19) . .
C7 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C9 C10 C11 112.54(19) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 111.43(19) . .
C10 C11 C16 113.76(19) . .
C12 C11 C16 114.00(18) . .
C10 C11 H11A 105.6 . .
C12 C11 H11A 105.6 . .
C16 C11 H11A 105.6 . .
C13 C12 C6 110.67(19) . .
C13 C12 C11 110.75(19) . .
C6 C12 C11 108.63(18) . .
C13 C12 H12A 108.9 . .
C6 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
C12 C13 C14 111.9(2) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 111.7(2) . .
C15 C14 H14A 109.3 . .
C13 C14 H14A 109.3 . .
C15 C14 H14B 109.3 . .
C13 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C21 C15 C14 120.0(2) . .
C21 C15 C16 123.3(2) . .
C14 C15 C16 116.7(2) . .
C15 C16 C18 109.9(2) . .
C15 C16 C17 108.2(2) . .
C18 C16 C17 110.0(2) . .
C15 C16 C11 108.89(19) . .
C18 C16 C11 108.44(19) . .
C17 C16 C11 111.5(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C16 114.1(2) . .
C19 C18 H18A 108.7 . .
C16 C18 H18A 108.7 . .
C19 C18 H18B 108.7 . .
C16 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 111.5(2) . .
C20 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
O2 C20 C21 121.8(3) . .
O2 C20 C19 122.3(3) . .
C21 C20 C19 115.8(2) . .
C15 C21 C20 124.0(2) . .
C15 C21 H21A 118.0 . .
C20 C21 H21A 118.0 . .
C22 Au2 C22 175.6(2) . 2_657
C24 O3 H3 112.2 . .
C23 C22 Au2 175.6(3) . .
C22 C23 C24 175.4(3) . .
O3 C24 C23 111.4(2) . .
O3 C24 C25 106.6(2) . .
C23 C24 C25 111.6(3) . .
O3 C24 C28 113.9(3) . .
C23 C24 C28 110.4(2) . .
C25 C24 C28 102.5(2) . .
C26 C25 C24 107.2(2) . .
C26 C25 H25A 110.3 . .
C24 C25 H25A 110.3 . .
C26 C25 H25B 110.3 . .
C24 C25 H25B 110.3 . .
H25A C25 H25B 108.5 . .
C27 C26 C25 103.8(2) . .
C27 C26 H26A 111.0 . .
C25 C26 H26A 111.0 . .
C27 C26 H26B 111.0 . .
C25 C26 H26B 111.0 . .
H26A C26 H26B 109.0 . .
C33 C27 C26 118.3(2) . .
C33 C27 C28 113.5(2) . .
C26 C27 C28 104.4(2) . .
C33 C27 H27A 106.6 . .
C26 C27 H27A 106.6 . .
C28 C27 H27A 106.6 . .
C30 C28 C29 110.1(2) . .
C30 C28 C27 108.2(2) . .
C29 C28 C27 112.6(2) . .
C30 C28 C24 116.9(2) . .
C29 C28 C24 108.8(2) . .
C27 C28 C24 100.0(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 C31 111.6(2) . .
C28 C30 H30A 109.3 . .
C31 C30 H30A 109.3 . .
C28 C30 H30B 109.3 . .
C31 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C30 C31 C32 113.2(2) . .
C30 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C30 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.8 . .
C33 C32 C31 110.8(2) . .
C33 C32 C37 114.30(19) . .
C31 C32 C37 112.7(2) . .
C33 C32 H32A 106.1 . .
C31 C32 H32A 106.1 . .
C37 C32 H32A 106.1 . .
C27 C33 C34 111.5(2) . .
C27 C33 C32 107.95(19) . .
C34 C33 C32 110.6(2) . .
C27 C33 H33A 108.9 . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C35 C34 C33 110.8(2) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 111.5(2) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C42 C36 C35 119.7(3) . .
C42 C36 C37 123.4(3) . .
C35 C36 C37 116.9(2) . .
C36 C37 C39 109.0(2) . .
C36 C37 C38 107.8(2) . .
C39 C37 C38 109.6(2) . .
C36 C37 C32 110.0(2) . .
C39 C37 C32 108.8(2) . .
C38 C37 C32 111.6(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C37 114.1(2) . .
C40 C39 H39A 108.7 . .
C37 C39 H39A 108.7 . .
C40 C39 H39B 108.7 . .
C37 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C41 C40 C39 110.8(3) . .
C41 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
O4 C41 C42 121.2(3) . .
O4 C41 C40 122.8(3) . .
C42 C41 C40 115.9(3) . .
C36 C42 C41 123.8(3) . .
C36 C42 H42A 118.1 . .
C41 C42 H42A 118.1 . .
N1 P1 C43 115.81(11) . .
N1 P1 C49 108.12(12) . .
C43 P1 C49 106.88(11) . .
N1 P1 C55 109.59(11) . .
C43 P1 C55 108.86(11) . .
C49 P1 C55 107.22(11) . .
N1 P2 C67 108.84(12) . .
N1 P2 C73 114.10(11) . .
C67 P2 C73 105.28(11) . .
N1 P2 C61 109.98(12) . .
C67 P2 C61 111.28(12) . .
C73 P2 C61 107.30(11) . .
P1 N1 P2 148.66(15) . .
C48 C43 C44 119.5(2) . .
C48 C43 P1 122.63(18) . .
C44 C43 P1 117.83(19) . .
C45 C44 C43 120.3(2) . .
C45 C44 H44A 119.8 . .
C43 C44 H44A 119.8 . .
C44 C45 C46 120.0(2) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C47 120.3(3) . .
C45 C46 H46A 119.8 . .
C47 C46 H46A 119.8 . .
C46 C47 C48 120.1(3) . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C47 C48 C43 119.7(2) . .
C47 C48 H48A 120.2 . .
C43 C48 H48A 120.2 . .
C54 C49 C50 119.9(2) . .
C54 C49 P1 122.1(2) . .
C50 C49 P1 117.98(19) . .
C51 C50 C49 119.6(3) . .
C51 C50 H50A 120.2 . .
C49 C50 H50A 120.2 . .
C52 C51 C50 120.0(3) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 120.6(3) . .
C51 C52 H52A 119.7 . .
C53 C52 H52A 119.7 . .
C54 C53 C52 120.1(3) . .
C54 C53 H53A 119.9 . .
C52 C53 H53A 119.9 . .
C53 C54 C49 119.7(3) . .
C53 C54 H54A 120.1 . .
C49 C54 H54A 120.1 . .
C56 C55 C60 119.6(2) . .
C56 C55 P1 121.71(18) . .
C60 C55 P1 118.38(18) . .
C55 C56 C57 119.8(2) . .
C55 C56 H56A 120.1 . .
C57 C56 H56A 120.1 . .
C58 C57 C56 120.1(2) . .
C58 C57 H57A 119.9 . .
C56 C57 H57A 119.9 . .
C57 C58 C59 120.3(2) . .
C57 C58 H58A 119.8 . .
C59 C58 H58A 119.8 . .
C60 C59 C58 119.8(2) . .
C60 C59 H59A 120.1 . .
C58 C59 H59A 120.1 . .
C59 C60 C55 120.2(2) . .
C59 C60 H60A 119.9 . .
C55 C60 H60A 119.9 . .
C62 C61 C66 120.1(2) . .
C62 C61 P2 118.77(19) . .
C66 C61 P2 121.09(19) . .
C63 C62 C61 120.6(2) . .
C63 C62 H62A 119.7 . .
C61 C62 H62A 119.7 . .
C62 C63 C64 119.3(2) . .
C62 C63 H63A 120.3 . .
C64 C63 H63A 120.3 . .
C65 C64 C63 120.1(2) . .
C65 C64 H64A 119.9 . .
C63 C64 H64A 119.9 . .
C66 C65 C64 120.6(3) . .
C66 C65 H65A 119.7 . .
C64 C65 H65A 119.7 . .
C65 C66 C61 119.3(2) . .
C65 C66 H66A 120.4 . .
C61 C66 H66A 120.4 . .
C72 C67 C68 119.8(2) . .
C72 C67 P2 118.47(19) . .
C68 C67 P2 121.2(2) . .
C69 C68 C67 119.2(3) . .
C69 C68 H68A 120.4 . .
C67 C68 H68A 120.4 . .
C70 C69 C68 120.8(3) . .
C70 C69 H69A 119.6 . .
C68 C69 H69A 119.6 . .
C69 C70 C71 120.4(2) . .
C69 C70 H70A 119.8 . .
C71 C70 H70A 119.8 . .
C70 C71 C72 119.7(3) . .
C70 C71 H71A 120.1 . .
C72 C71 H71A 120.1 . .
C71 C72 C67 120.0(2) . .
C71 C72 H72A 120.0 . .
C67 C72 H72A 120.0 . .
C74 C73 C78 119.3(2) . .
C74 C73 P2 119.91(19) . .
C78 C73 P2 120.49(18) . .
C75 C74 C73 119.9(2) . .
C75 C74 H74A 120.1 . .
C73 C74 H74A 120.1 . .
C76 C75 C74 120.3(2) . .
C76 C75 H75A 119.8 . .
C74 C75 H75A 119.8 . .
C75 C76 C77 120.2(3) . .
C75 C76 H76A 119.9 . .
C77 C76 H76A 119.9 . .
C78 C77 C76 120.9(3) . .
C78 C77 H77A 119.5 . .
C76 C77 H77A 119.5 . .
C77 C78 C73 119.4(2) . .
C77 C78 H78A 120.3 . .
C73 C78 H78A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.996(2) 2_656
Au1 C1 1.996(2) .
O1 C3 1.430(3) .
O1 H1 0.7840 .
O2 C20 1.217(3) .
C1 C2 1.219(3) .
C2 C3 1.477(3) .
C3 C4 1.559(3) .
C3 C7 1.568(3) .
C4 C5 1.544(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.536(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C12 1.521(3) .
C6 C7 1.529(3) .
C6 H6A 1.0000 .
C7 C9 1.524(3) .
C7 C8 1.544(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.540(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.541(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.546(3) .
C11 C16 1.560(3) .
C11 H11A 1.0000 .
C12 C13 1.517(3) .
C12 H12A 1.0000 .
C13 C14 1.527(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.499(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C21 1.345(4) .
C15 C16 1.522(3) .
C16 C18 1.542(3) .
C16 C17 1.546(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.531(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.501(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.459(4) .
C21 H21A 0.9500 .
Au2 C22 1.988(3) .
Au2 C22 1.988(3) 2_657
O3 C24 1.423(3) .
O3 H3 0.8792 .
O4 C41 1.222(4) .
C22 C23 1.206(4) .
C23 C24 1.480(4) .
C24 C25 1.558(4) .
C24 C28 1.563(4) .
C25 C26 1.547(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.535(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C33 1.517(4) .
C27 C28 1.539(3) .
C27 H27A 1.0000 .
C28 C30 1.528(4) .
C28 C29 1.531(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.532(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.545(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.541(3) .
C32 C37 1.552(4) .
C32 H32A 1.0000 .
C33 C34 1.524(3) .
C33 H33A 1.0000 .
C34 C35 1.523(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.502(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C42 1.337(4) .
C36 C37 1.525(4) .
C37 C39 1.538(4) .
C37 C38 1.543(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.523(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.497(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.462(4) .
C42 H42A 0.9500 .
P1 N1 1.572(2) .
P1 C43 1.791(2) .
P1 C49 1.793(2) .
P1 C55 1.794(2) .
P2 N1 1.574(2) .
P2 C67 1.786(3) .
P2 C73 1.798(2) .
P2 C61 1.802(2) .
C43 C48 1.398(3) .
C43 C44 1.404(3) .
C44 C45 1.379(4) .
C44 H44A 0.9500 .
C45 C46 1.388(4) .
C45 H45A 0.9500 .
C46 C47 1.390(4) .
C46 H46A 0.9500 .
C47 C48 1.393(4) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C54 1.395(4) .
C49 C50 1.402(4) .
C50 C51 1.390(4) .
C50 H50A 0.9500 .
C51 C52 1.376(5) .
C51 H51A 0.9500 .
C52 C53 1.389(5) .
C52 H52A 0.9500 .
C53 C54 1.384(4) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.393(3) .
C55 C60 1.404(3) .
C56 C57 1.393(3) .
C56 H56A 0.9500 .
C57 C58 1.387(4) .
C57 H57A 0.9500 .
C58 C59 1.391(4) .
C58 H58A 0.9500 .
C59 C60 1.383(3) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
C61 C62 1.390(4) .
C61 C66 1.394(4) .
C62 C63 1.383(4) .
C62 H62A 0.9500 .
C63 C64 1.395(4) .
C63 H63A 0.9500 .
C64 C65 1.386(4) .
C64 H64A 0.9500 .
C65 C66 1.386(4) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C67 C72 1.398(4) .
C67 C68 1.401(3) .
C68 C69 1.393(4) .
C68 H68A 0.9500 .
C69 C70 1.373(4) .
C69 H69A 0.9500 .
C70 C71 1.391(4) .
C70 H70A 0.9500 .
C71 C72 1.392(4) .
C71 H71A 0.9500 .
C72 H72A 0.9500 .
C73 C74 1.400(3) .
C73 C78 1.404(4) .
C74 C75 1.394(4) .
C74 H74A 0.9500 .
C75 C76 1.369(4) .
C75 H75A 0.9500 .
C76 C77 1.384(4) .
C76 H76A 0.9500 .
C77 C78 1.383(4) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
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
C1 Au1 C1 C2 -71(17) 2_656
Au1 C1 C2 C3 11(19) .
C1 C2 C3 O1 88(3) .
C1 C2 C3 C4 -30(3) .
C1 C2 C3 C7 -144(3) .
O1 C3 C4 C5 142.8(2) .
C2 C3 C4 C5 -97.2(2) .
C7 C3 C4 C5 22.8(2) .
C3 C4 C5 C6 5.9(2) .
C4 C5 C6 C12 -162.2(2) .
C4 C5 C6 C7 -33.5(2) .
C12 C6 C7 C9 -58.0(3) .
C5 C6 C7 C9 170.38(19) .
C12 C6 C7 C8 64.7(3) .
C5 C6 C7 C8 -66.9(2) .
C12 C6 C7 C3 179.19(18) .
C5 C6 C7 C3 47.5(2) .
O1 C3 C7 C9 83.9(2) .
C2 C3 C7 C9 -42.2(3) .
C4 C3 C7 C9 -160.5(2) .
O1 C3 C7 C6 -158.05(18) .
C2 C3 C7 C6 75.8(2) .
C4 C3 C7 C6 -42.4(2) .
O1 C3 C7 C8 -40.4(2) .
C2 C3 C7 C8 -166.54(19) .
C4 C3 C7 C8 75.2(2) .
C6 C7 C9 C10 54.5(3) .
C8 C7 C9 C10 -69.6(2) .
C3 C7 C9 C10 167.0(2) .
C7 C9 C10 C11 -54.7(3) .
C9 C10 C11 C12 54.7(3) .
C9 C10 C11 C16 -174.79(19) .
C7 C6 C12 C13 178.72(19) .
C5 C6 C12 C13 -57.3(3) .
C7 C6 C12 C11 56.9(2) .
C5 C6 C12 C11 -179.1(2) .
C10 C11 C12 C13 -175.63(19) .
C16 C11 C12 C13 53.9(3) .
C10 C11 C12 C6 -53.9(2) .
C16 C11 C12 C6 175.69(19) .
C6 C12 C13 C14 -175.4(2) .
C11 C12 C13 C14 -54.9(3) .
C12 C13 C14 C15 53.8(3) .
C13 C14 C15 C21 128.1(3) .
C13 C14 C15 C16 -52.4(3) .
C21 C15 C16 C18 -12.7(3) .
C14 C15 C16 C18 167.7(2) .
C21 C15 C16 C17 107.3(3) .
C14 C15 C16 C17 -72.2(3) .
C21 C15 C16 C11 -131.4(2) .
C14 C15 C16 C11 49.1(3) .
C10 C11 C16 C15 -178.52(19) .
C12 C11 C16 C15 -49.3(3) .
C10 C11 C16 C18 62.0(3) .
C12 C11 C16 C18 -168.77(19) .
C10 C11 C16 C17 -59.2(3) .
C12 C11 C16 C17 70.1(3) .
C15 C16 C18 C19 42.8(3) .
C17 C16 C18 C19 -76.2(3) .
C11 C16 C18 C19 161.7(2) .
C16 C18 C19 C20 -54.8(3) .
C18 C19 C20 O2 -149.0(3) .
C18 C19 C20 C21 34.6(3) .
C14 C15 C21 C20 173.0(2) .
C16 C15 C21 C20 -6.5(4) .
O2 C20 C21 C15 178.6(3) .
C19 C20 C21 C15 -5.0(4) .
C22 Au2 C22 C23 3(3) 2_657
Au2 C22 C23 C24 35(6) .
C22 C23 C24 O3 -124(4) .
C22 C23 C24 C25 117(4) .
C22 C23 C24 C28 4(4) .
O3 C24 C25 C26 143.1(3) .
C23 C24 C25 C26 -95.0(3) .
C28 C24 C25 C26 23.2(3) .
C24 C25 C26 C27 5.1(3) .
C25 C26 C27 C33 -159.7(2) .
C25 C26 C27 C28 -32.3(3) .
C33 C27 C28 C30 -60.3(3) .
C26 C27 C28 C30 169.4(2) .
C33 C27 C28 C29 61.5(3) .
C26 C27 C28 C29 -68.7(3) .
C33 C27 C28 C24 176.9(2) .
C26 C27 C28 C24 46.6(2) .
O3 C24 C28 C30 86.9(3) .
C23 C24 C28 C30 -39.4(3) .
C25 C24 C28 C30 -158.3(2) .
O3 C24 C28 C29 -38.6(3) .
C23 C24 C28 C29 -164.8(2) .
C25 C24 C28 C29 76.2(3) .
O3 C24 C28 C27 -156.7(2) .
C23 C24 C28 C27 77.0(2) .
C25 C24 C28 C27 -42.0(2) .
C29 C28 C30 C31 -69.2(3) .
C27 C28 C30 C31 54.2(3) .
C24 C28 C30 C31 165.9(2) .
C28 C30 C31 C32 -53.3(3) .
C30 C31 C32 C33 53.6(3) .
C30 C31 C32 C37 -176.9(2) .
C26 C27 C33 C34 -54.4(3) .
C28 C27 C33 C34 -177.3(2) .
C26 C27 C33 C32 -176.1(2) .
C28 C27 C33 C32 61.0(3) .
C31 C32 C33 C27 -55.4(3) .
C37 C32 C33 C27 175.9(2) .
C31 C32 C33 C34 -177.7(2) .
C37 C32 C33 C34 53.7(3) .
C27 C33 C34 C35 -177.3(2) .
C32 C33 C34 C35 -57.2(3) .
C33 C34 C35 C36 55.9(3) .
C34 C35 C36 C42 130.3(3) .
C34 C35 C36 C37 -51.8(3) .
C42 C36 C37 C39 -16.9(4) .
C35 C36 C37 C39 165.3(2) .
C42 C36 C37 C38 102.0(3) .
C35 C36 C37 C38 -75.9(3) .
C42 C36 C37 C32 -136.1(3) .
C35 C36 C37 C32 46.0(3) .
C33 C32 C37 C36 -46.5(3) .
C31 C32 C37 C36 -174.1(2) .
C33 C32 C37 C39 -165.8(2) .
C31 C32 C37 C39 66.5(3) .
C33 C32 C37 C38 73.1(3) .
C31 C32 C37 C38 -54.5(3) .
C36 C37 C39 C40 45.6(3) .
C38 C37 C39 C40 -72.1(3) .
C32 C37 C39 C40 165.6(2) .
C37 C39 C40 C41 -56.1(3) .
C39 C40 C41 O4 -147.3(3) .
C39 C40 C41 C42 35.4(4) .
C35 C36 C42 C41 175.8(3) .
C37 C36 C42 C41 -2.0(4) .
O4 C41 C42 C36 175.0(3) .
C40 C41 C42 C36 -7.6(4) .
C43 P1 N1 P2 13.4(3) .
C49 P1 N1 P2 133.3(3) .
C55 P1 N1 P2 -110.2(3) .
C67 P2 N1 P1 -142.1(3) .
C73 P2 N1 P1 -24.8(3) .
C61 P2 N1 P1 95.8(3) .
N1 P1 C43 C48 -120.1(2) .
C49 P1 C43 C48 119.3(2) .
C55 P1 C43 C48 3.8(3) .
N1 P1 C43 C44 60.1(2) .
C49 P1 C43 C44 -60.4(2) .
C55 P1 C43 C44 -175.90(19) .
C48 C43 C44 C45 -1.4(4) .
P1 C43 C44 C45 178.4(2) .
C43 C44 C45 C46 1.4(4) .
C44 C45 C46 C47 -0.4(5) .
C45 C46 C47 C48 -0.6(5) .
C46 C47 C48 C43 0.7(4) .
C44 C43 C48 C47 0.3(4) .
P1 C43 C48 C47 -179.5(2) .
N1 P1 C49 C54 -149.4(2) .
C43 P1 C49 C54 -24.1(2) .
C55 P1 C49 C54 92.5(2) .
N1 P1 C49 C50 30.7(2) .
C43 P1 C49 C50 156.06(19) .
C55 P1 C49 C50 -87.3(2) .
C54 C49 C50 C51 0.8(4) .
P1 C49 C50 C51 -179.4(2) .
C49 C50 C51 C52 1.5(4) .
C50 C51 C52 C53 -2.5(4) .
C51 C52 C53 C54 1.2(4) .
C52 C53 C54 C49 1.1(4) .
C50 C49 C54 C53 -2.1(4) .
P1 C49 C54 C53 178.1(2) .
N1 P1 C55 C56 -121.3(2) .
C43 P1 C55 C56 111.1(2) .
C49 P1 C55 C56 -4.1(2) .
N1 P1 C55 C60 52.3(2) .
C43 P1 C55 C60 -75.3(2) .
C49 P1 C55 C60 169.5(2) .
C60 C55 C56 C57 -2.3(4) .
P1 C55 C56 C57 171.23(19) .
C55 C56 C57 C58 -0.3(4) .
C56 C57 C58 C59 2.4(4) .
C57 C58 C59 C60 -1.8(4) .
C58 C59 C60 C55 -0.9(4) .
C56 C55 C60 C59 2.9(4) .
P1 C55 C60 C59 -170.85(19) .
N1 P2 C61 C62 25.1(2) .
C67 P2 C61 C62 -95.6(2) .
C73 P2 C61 C62 149.7(2) .
N1 P2 C61 C66 -152.1(2) .
C67 P2 C61 C66 87.2(2) .
C73 P2 C61 C66 -27.5(3) .
C66 C61 C62 C63 1.2(4) .
P2 C61 C62 C63 -176.03(19) .
C61 C62 C63 C64 0.4(4) .
C62 C63 C64 C65 -1.1(4) .
C63 C64 C65 C66 0.3(5) .
C64 C65 C66 C61 1.3(5) .
C62 C61 C66 C65 -2.0(4) .
P2 C61 C66 C65 175.2(2) .
N1 P2 C67 C72 38.6(2) .
C73 P2 C67 C72 -84.1(2) .
C61 P2 C67 C72 159.95(19) .
N1 P2 C67 C68 -149.70(19) .
C73 P2 C67 C68 87.6(2) .
C61 P2 C67 C68 -28.3(2) .
C72 C67 C68 C69 0.5(4) .
P2 C67 C68 C69 -171.07(18) .
C67 C68 C69 C70 0.9(4) .
C68 C69 C70 C71 -1.3(4) .
C69 C70 C71 C72 0.2(4) .
C70 C71 C72 C67 1.2(4) .
C68 C67 C72 C71 -1.6(4) .
P2 C67 C72 C71 170.2(2) .
N1 P2 C73 C74 -103.1(2) .
C67 P2 C73 C74 16.2(2) .
C61 P2 C73 C74 134.8(2) .
N1 P2 C73 C78 70.8(2) .
C67 P2 C73 C78 -170.0(2) .
C61 P2 C73 C78 -51.3(2) .
C78 C73 C74 C75 -1.1(4) .
P2 C73 C74 C75 172.8(2) .
C73 C74 C75 C76 -0.5(4) .
C74 C75 C76 C77 1.7(4) .
C75 C76 C77 C78 -1.2(4) .
C76 C77 C78 C73 -0.5(4) .
C74 C73 C78 C77 1.7(4) .
P2 C73 C78 C77 -172.2(2) .
