#------------------------------------------------------------------------------
#$Date: 2022-01-01 01:00:11 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129485.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_7129485
loop_
_publ_author_name
'Lu, Hui'
'Chen, Bin'
'Li, Yu'
'Shi, Jiye'
'Li, Jiang'
'Wang, Lihua'
'Luo, Shihua'
'Fan, Chunhai'
'Shen, Jianlei'
'Chen, Jing'
_publ_section_title
;
 Benzyl-rich ligand engineering of the photostability of atomically
 precise gold nanoclusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06467C
_journal_year                    2022
_chemical_formula_moiety         'C160 H156 Au8 B2 P8'
_chemical_formula_sum            'C160 H156 Au8 B2 P8'
_chemical_formula_weight         3923.95
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.934(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.632(2)
_cell_length_b                   19.298(2)
_cell_length_c                   24.055(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.427
_cell_measurement_theta_min      2.305
_cell_volume                     9178.4(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1911
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            136144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.783
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    6.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1405 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.5701. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.298
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         21265
_refine_ls_number_restraints     1290
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2594
_refine_ls_R_factor_gt           0.1270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0950P)²+771.3405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8886
_reflns_number_total             21265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06467c2.cif
_cod_data_source_block           luhj20190522c_0m_sq
_cod_original_cell_volume        9178.3(17)
_cod_database_code               7129485
_shelx_shelxl_version_number     2014/7
_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   0.660
_shelx_estimated_absorpt_t_min   0.464
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C23(H23A,H23B), C24(H24A,H24B),
 C43(H43A,H43B)
4.b Me refined with riding coordinates:
 C77(H77A,H77B,H77C)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C65(H65), C67(H67),
  C71(H71), C73(H73)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22),
 C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36), C37(C38,C39,C40,C41,C42),
 C44(C45,C46,C47,C48,C49), C50(C51,C52,C53,C54,C55), C57(C58,C59,C60,C61,C62),
 C63(C64,C65,C66,C67,C68), C70(C71,C72,C73,C74,C75)
4.e Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.46183(5) 0.51158(7) 0.44239(5) 0.0633(4) Uani 1 1 d . U . . .
Au2 Au 0.60007(6) 0.48178(8) 0.47302(5) 0.0675(4) Uani 1 1 d . U . . .
Au3 Au 0.42641(6) 0.39580(8) 0.49385(5) 0.0692(4) Uani 1 1 d . U . . .
Au4 Au 0.32198(6) 0.39183(9) 0.55050(5) 0.0805(5) Uani 1 1 d . U . . .
P1 P 0.6013(4) 0.4744(5) 0.6607(3) 0.067(2) Uani 1 1 d . U . . .
P2 P 0.6298(4) 0.3753(5) 0.4421(4) 0.072(2) Uani 1 1 d . U . . .
P3 P 0.4286(5) 0.2846(6) 0.4594(4) 0.079(2) Uani 1 1 d . U . . .
P4 P 0.3726(5) 0.3461(7) 0.6472(4) 0.089(3) Uani 1 1 d . U . . .
C1 C 0.4973(15) 0.396(2) 0.6748(13) 0.079(7) Uani 1 1 d . U . . .
H1A H 0.4785 0.3981 0.6299 0.095 Uiso 1 1 calc R . . . .
H1B H 0.5236 0.3526 0.6877 0.095 Uiso 1 1 calc R . . . .
C2 C 0.2653(17) 0.4224(17) 0.4672(13) 0.068(6) Uani 1 1 d . U . . .
C3 C 0.6532(10) 0.5472(12) 0.7001(9) 0.077(5) Uani 1 1 d . U . . .
C4 C 0.6537(11) 0.5720(14) 0.7545(9) 0.096(8) Uani 1 1 d G U . . .
H4 H 0.6240 0.5527 0.7705 0.115 Uiso 1 1 calc R . . . .
C5 C 0.6977(12) 0.6250(14) 0.7855(8) 0.104(9) Uani 1 1 d G U . . .
H5 H 0.6980 0.6419 0.8227 0.125 Uiso 1 1 calc R . . . .
C6 C 0.7412(12) 0.6532(12) 0.7620(10) 0.103(9) Uani 1 1 d G U . . .
H6 H 0.7713 0.6894 0.7832 0.124 Uiso 1 1 calc R . . . .
C7 C 0.7407(11) 0.6285(13) 0.7076(10) 0.102(9) Uani 1 1 d G U . . .
H7 H 0.7704 0.6478 0.6915 0.122 Uiso 1 1 calc R . . . .
C8 C 0.6967(11) 0.5754(13) 0.6766(8) 0.086(7) Uani 1 1 d G U . . .
H8 H 0.6964 0.5585 0.6394 0.104 Uiso 1 1 calc R . . . .
C9 C 0.4388(17) 0.2819(19) 0.3882(14) 0.079(6) Uani 1 1 d . U . . .
H9A H 0.4522 0.2345 0.3817 0.095 Uiso 1 1 calc R . . . .
H9B H 0.3950 0.2927 0.3542 0.095 Uiso 1 1 calc R . . . .
C10 C 0.4959(15) 0.3370(17) 0.3880(13) 0.070(6) Uani 1 1 d . U . . .
H10A H 0.4946 0.3406 0.3465 0.083 Uiso 1 1 calc R . . . .
H10B H 0.4862 0.3833 0.4002 0.083 Uiso 1 1 calc R . . . .
C11 C 0.3133(11) 0.3502(16) 0.6842(10) 0.092(7) Uani 1 1 d . U . . .
C12 C 0.2463(12) 0.3699(17) 0.6521(8) 0.121(10) Uani 1 1 d G U . . .
H12 H 0.2307 0.3825 0.6105 0.145 Uiso 1 1 calc R . . . .
C13 C 0.2022(10) 0.3712(18) 0.6810(11) 0.130(11) Uani 1 1 d G U . . .
H13 H 0.1564 0.3847 0.6590 0.156 Uiso 1 1 calc R . . . .
C14 C 0.2250(11) 0.3528(17) 0.7419(11) 0.120(11) Uani 1 1 d G U . . .
H14 H 0.1948 0.3537 0.7616 0.144 Uiso 1 1 calc R . . . .
C15 C 0.2920(12) 0.3331(17) 0.7740(8) 0.117(10) Uani 1 1 d G U . . .
H15 H 0.3076 0.3205 0.8157 0.141 Uiso 1 1 calc R . . . .
C16 C 0.3361(9) 0.3318(16) 0.7451(9) 0.103(9) Uani 1 1 d G U . . .
H16 H 0.3819 0.3183 0.7671 0.124 Uiso 1 1 calc R . . . .
C17 C 0.5138(13) 0.2472(13) 0.5732(11) 0.094(8) Uani 1 1 d . U . . .
H17 H 0.4938 0.2841 0.5862 0.113 Uiso 1 1 calc R . . . .
C18 C 0.5632(14) 0.2062(16) 0.6158(8) 0.114(10) Uani 1 1 d G U . . .
H18 H 0.5770 0.2151 0.6580 0.137 Uiso 1 1 calc R . . . .
C19 C 0.5924(13) 0.1522(15) 0.5968(12) 0.128(11) Uani 1 1 d G U . . .
H19 H 0.6262 0.1242 0.6260 0.154 Uiso 1 1 calc R . . . .
C20 C 0.5722(15) 0.1391(14) 0.5351(13) 0.130(11) Uani 1 1 d G U . . .
H20 H 0.5922 0.1022 0.5221 0.156 Uiso 1 1 calc R . . . .
C21 C 0.5228(15) 0.1801(15) 0.4924(9) 0.115(10) Uani 1 1 d G U . . .
H21 H 0.5089 0.1711 0.4502 0.138 Uiso 1 1 calc R . . . .
C22 C 0.4935(12) 0.2341(14) 0.5114(10) 0.091(6) Uani 1 1 d G U . . .
C23 C 0.4416(16) 0.394(2) 0.6942(14) 0.085(6) Uani 1 1 d . U . . .
H23A H 0.4266 0.4425 0.6960 0.102 Uiso 1 1 calc R . . . .
H23B H 0.4584 0.3749 0.7359 0.102 Uiso 1 1 calc R . . . .
C24 C 0.5669(16) 0.313(2) 0.4327(15) 0.082(6) Uani 1 1 d . U . . .
H24A H 0.5785 0.2692 0.4174 0.099 Uiso 1 1 calc R . . . .
H24B H 0.5659 0.3027 0.4728 0.099 Uiso 1 1 calc R . . . .
C25 C 0.6584(11) 0.4002(12) 0.6799(11) 0.089(6) Uani 1 1 d . U . . .
C26 C 0.6970(14) 0.3842(14) 0.7405(10) 0.110(9) Uani 1 1 d G U . . .
H26 H 0.6940 0.4122 0.7718 0.132 Uiso 1 1 calc R . . . .
C27 C 0.7399(13) 0.3271(16) 0.7554(10) 0.124(10) Uani 1 1 d G U . . .
H27 H 0.7662 0.3162 0.7968 0.148 Uiso 1 1 calc R . . . .
C28 C 0.7442(12) 0.2861(12) 0.7096(14) 0.114(9) Uani 1 1 d G U . . .
H28 H 0.7735 0.2471 0.7198 0.136 Uiso 1 1 calc R . . . .
C29 C 0.7057(14) 0.3021(14) 0.6490(12) 0.116(10) Uani 1 1 d G U . . .
H29 H 0.7086 0.2741 0.6177 0.140 Uiso 1 1 calc R . . . .
C30 C 0.6628(12) 0.3592(15) 0.6341(9) 0.105(9) Uani 1 1 d G U . . .
H30 H 0.6364 0.3701 0.5927 0.126 Uiso 1 1 calc R . . . .
C31 C 0.3519(11) 0.2321(14) 0.4409(10) 0.087(6) Uani 1 1 d . U . . .
C32 C 0.2902(14) 0.2667(11) 0.4188(12) 0.106(8) Uani 1 1 d G U . . .
H32 H 0.2890 0.3157 0.4142 0.127 Uiso 1 1 calc R . . . .
C33 C 0.2304(11) 0.2297(16) 0.4034(12) 0.115(9) Uani 1 1 d G U . . .
H33 H 0.1883 0.2534 0.3883 0.138 Uiso 1 1 calc R . . . .
C34 C 0.2323(11) 0.1581(16) 0.4100(12) 0.112(9) Uani 1 1 d G U . . .
H34 H 0.1914 0.1328 0.3995 0.134 Uiso 1 1 calc R . . . .
C35 C 0.2939(15) 0.1235(11) 0.4321(12) 0.108(8) Uani 1 1 d G U . . .
H35 H 0.2952 0.0745 0.4366 0.129 Uiso 1 1 calc R . . . .
C36 C 0.3537(11) 0.1605(14) 0.4475(10) 0.096(7) Uani 1 1 d G U . . .
H36 H 0.3959 0.1368 0.4626 0.115 Uiso 1 1 calc R . . . .
C37 C 0.4002(13) 0.2580(12) 0.6502(12) 0.095(6) Uani 1 1 d . U . . .
C38 C 0.4514(12) 0.2310(15) 0.7020(10) 0.102(7) Uani 1 1 d G U . . .
H38 H 0.4747 0.2601 0.7359 0.122 Uiso 1 1 calc R . . . .
C39 C 0.4686(11) 0.1613(16) 0.7042(10) 0.108(8) Uani 1 1 d G U . . .
H39 H 0.5036 0.1428 0.7396 0.130 Uiso 1 1 calc R . . . .
C40 C 0.4346(15) 0.1186(12) 0.6546(13) 0.117(9) Uani 1 1 d G U . . .
H40 H 0.4463 0.0710 0.6561 0.141 Uiso 1 1 calc R . . . .
C41 C 0.3833(14) 0.1456(15) 0.6028(11) 0.119(9) Uani 1 1 d G U . . .
H41 H 0.3601 0.1165 0.5689 0.142 Uiso 1 1 calc R . . . .
C42 C 0.3662(11) 0.2153(16) 0.6006(9) 0.107(8) Uani 1 1 d G U . . .
H42 H 0.3312 0.2337 0.5652 0.129 Uiso 1 1 calc R . . . .
C43 C 0.5451(16) 0.458(2) 0.7010(13) 0.085(6) Uani 1 1 d . U . . .
H43A H 0.5734 0.4494 0.7445 0.102 Uiso 1 1 calc R . . . .
H43B H 0.5177 0.5001 0.6982 0.102 Uiso 1 1 calc R . . . .
C44 C 0.6633(13) 0.4414(12) 0.3549(11) 0.098(8) Uani 1 1 d . U . . .
H44 H 0.6654 0.4824 0.3775 0.117 Uiso 1 1 calc R . . . .
C45 C 0.6433(13) 0.3792(14) 0.3717(9) 0.092(6) Uani 1 1 d G U . . .
C46 C 0.6402(13) 0.3193(12) 0.3387(12) 0.106(8) Uani 1 1 d G U . . .
H46 H 0.6266 0.2768 0.3502 0.127 Uiso 1 1 calc R . . . .
C47 C 0.6570(14) 0.3215(13) 0.2887(11) 0.114(9) Uani 1 1 d G U . . .
H47 H 0.6549 0.2805 0.2661 0.137 Uiso 1 1 calc R . . . .
C48 C 0.6769(15) 0.3837(16) 0.2718(10) 0.121(10) Uani 1 1 d G U . . .
H48 H 0.6884 0.3852 0.2377 0.145 Uiso 1 1 calc R . . . .
C49 C 0.6801(14) 0.4436(13) 0.3049(12) 0.120(9) Uani 1 1 d G U . . .
H49 H 0.6937 0.4861 0.2934 0.144 Uiso 1 1 calc R . . . .
C50 C 0.7687(17) 0.2287(14) 0.5344(16) 0.150(13) Uani 1 1 d . U . . .
H50 H 0.7708 0.1795 0.5359 0.180 Uiso 1 1 calc R . . . .
C51 C 0.8249(13) 0.2676(19) 0.5701(13) 0.143(12) Uani 1 1 d G U . . .
H51 H 0.8654 0.2450 0.5960 0.172 Uiso 1 1 calc R . . . .
C52 C 0.8219(12) 0.3395(19) 0.5678(13) 0.142(12) Uani 1 1 d G U . . .
H52 H 0.8603 0.3661 0.5922 0.170 Uiso 1 1 calc R . . . .
C53 C 0.7627(15) 0.3726(14) 0.5299(14) 0.125(10) Uani 1 1 d G U . . .
H53 H 0.7606 0.4217 0.5284 0.150 Uiso 1 1 calc R . . . .
C54 C 0.7065(11) 0.3336(17) 0.4942(11) 0.101(7) Uani 1 1 d G U . . .
C55 C 0.7095(13) 0.2617(17) 0.4964(13) 0.121(10) Uani 1 1 d G U . . .
H55 H 0.6711 0.2351 0.4720 0.146 Uiso 1 1 calc R . . . .
C56 C 0.2210(18) 0.446(2) 0.4236(16) 0.090(8) Uani 1 1 d . U . . .
C57 C 0.1711(11) 0.4705(15) 0.3622(9) 0.102(9) Uani 1 1 d . U . . .
C58 C 0.1122(13) 0.4329(13) 0.3314(12) 0.113(10) Uani 1 1 d G U . . .
H58 H 0.1037 0.3917 0.3488 0.136 Uiso 1 1 calc R . . . .
C59 C 0.0657(10) 0.4555(15) 0.2751(11) 0.114(10) Uani 1 1 d G U . . .
H59 H 0.0255 0.4298 0.2540 0.137 Uiso 1 1 calc R . . . .
C60 C 0.0781(11) 0.5157(16) 0.2495(9) 0.112(9) Uani 1 1 d G U . . .
C61 C 0.1370(13) 0.5533(13) 0.2803(11) 0.108(9) Uani 1 1 d G U . . .
H61 H 0.1455 0.5944 0.2629 0.129 Uiso 1 1 calc R . . . .
C62 C 0.1835(10) 0.5307(14) 0.3367(10) 0.103(9) Uani 1 1 d G U . . .
H62 H 0.2237 0.5564 0.3577 0.123 Uiso 1 1 calc R . . . .
C63 C -0.0526(13) 0.5204(19) 0.1669(18) 0.142(9) Uani 1 1 d . U . . .
C64 C -0.0852(17) 0.486(2) 0.1117(16) 0.155(11) Uani 1 1 d G U . . .
C65 C -0.1499(17) 0.4599(19) 0.0958(15) 0.158(12) Uani 1 1 d G U . . .
H65 H -0.1721 0.4367 0.0580 0.190 Uiso 1 1 calc R . . . .
C66 C -0.1820(13) 0.4673(19) 0.1351(19) 0.160(11) Uani 1 1 d G U . . .
C67 C -0.1494(18) 0.501(2) 0.1904(17) 0.157(12) Uani 1 1 d G U . . .
H67 H -0.1714 0.5062 0.2173 0.189 Uiso 1 1 calc R . . . .
C68 C -0.0847(18) 0.5277(19) 0.2063(14) 0.150(11) Uani 1 1 d G U . . .
C69 C -0.252(2) 0.435(3) 0.121(3) 0.177(17) Uani 1 1 d . U . . .
H69A H -0.2862 0.4589 0.0856 0.265 Uiso 1 1 calc GR . . . .
H69B H -0.2634 0.4401 0.1560 0.265 Uiso 1 1 calc GR . . . .
H69C H -0.2513 0.3858 0.1111 0.265 Uiso 1 1 calc GR . . . .
C70 C 0.107(2) 0.5747(19) 0.1333(17) 0.160(11) Uani 1 1 d . U . . .
C71 C 0.1307(17) 0.620(3) 0.1013(18) 0.177(12) Uani 1 1 d G U . . .
H71 H 0.1683 0.6069 0.0927 0.212 Uiso 1 1 calc R . . . .
C72 C 0.100(2) 0.684(2) 0.0820(17) 0.186(12) Uani 1 1 d G U . . .
C73 C 0.045(2) 0.7023(19) 0.0947(19) 0.180(12) Uani 1 1 d G U . . .
H73 H 0.0232 0.7459 0.0815 0.216 Uiso 1 1 calc R . . . .
C74 C 0.0208(17) 0.657(2) 0.1267(18) 0.171(11) Uani 1 1 d G U . . .
C75 C 0.052(2) 0.594(2) 0.1460(15) 0.152(10) Uani 1 1 d G U . . .
B1 B 0.021(3) 0.546(4) 0.184(3) 0.137(9) Uani 1 1 d . U . . .
C76 C -0.053(3) 0.572(3) 0.268(3) 0.167(17) Uani 1 1 d . U . . .
H76A H -0.0117 0.5953 0.2707 0.250 Uiso 1 1 calc GR . . . .
H76B H -0.0415 0.5406 0.3033 0.250 Uiso 1 1 calc GR . . . .
H76C H -0.0857 0.6063 0.2691 0.250 Uiso 1 1 calc GR . . . .
C77 C -0.037(3) 0.685(4) 0.140(3) 0.21(2) Uani 1 1 d . U . . .
H77A H -0.0506 0.6500 0.1625 0.314 Uiso 1 1 calc R . . . .
H77B H -0.0229 0.7272 0.1643 0.314 Uiso 1 1 calc R . . . .
H77C H -0.0756 0.6953 0.1016 0.314 Uiso 1 1 calc R . . . .
C78 C -0.054(3) 0.472(4) 0.064(3) 0.19(2) Uani 1 1 d . U . . .
H78A H -0.0366 0.5151 0.0546 0.278 Uiso 1 1 calc GR . . . .
H78B H -0.0886 0.4525 0.0270 0.278 Uiso 1 1 calc GR . . . .
H78C H -0.0165 0.4385 0.0815 0.278 Uiso 1 1 calc GR . . . .
C79 C 0.130(3) 0.743(4) 0.056(3) 0.23(2) Uani 1 1 d . U . . .
H79A H 0.1711 0.7264 0.0529 0.343 Uiso 1 1 calc GR . . . .
H79B H 0.1404 0.7830 0.0833 0.343 Uiso 1 1 calc GR . . . .
H79C H 0.0966 0.7563 0.0156 0.343 Uiso 1 1 calc GR . . . .
C80 C 0.140(3) 0.501(3) 0.149(3) 0.178(17) Uani 1 1 d . U . . .
H80A H 0.1405 0.4800 0.1119 0.267 Uiso 1 1 calc GR . . . .
H80B H 0.1148 0.4721 0.1653 0.267 Uiso 1 1 calc GR . . . .
H80C H 0.1871 0.5059 0.1792 0.267 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
Au1 Au1 Au2 62.96(5) 3_666 . ?
Au1 Au1 Au2 62.07(4) 3_666 3_666 ?
Au1 Au1 Au3 64.30(6) 3_666 . ?
Au1 Au1 Au3 60.89(5) 3_666 3_666 ?
Au2 Au1 Au2 125.04(4) . 3_666 ?
Au2 Au1 Au3 54.63(5) . 3_666 ?
Au2 Au1 Au3 97.30(5) 3_666 3_666 ?
Au3 Au1 Au2 99.89(6) . . ?
Au3 Au1 Au2 55.32(4) . 3_666 ?
Au3 Au1 Au3 125.20(5) . 3_666 ?
P1 Au1 Au1 175.9(2) 3_666 3_666 ?
P1 Au1 Au2 113.86(19) 3_666 . ?
P1 Au1 Au2 121.04(19) 3_666 3_666 ?
P1 Au1 Au3 114.7(2) 3_666 . ?
P1 Au1 Au3 119.9(2) 3_666 3_666 ?
Au1 Au2 Au1 54.96(4) . 3_666 ?
Au1 Au2 Au4 112.47(6) . 3_666 ?
Au1 Au2 Au4 122.27(6) 3_666 3_666 ?
Au3 Au2 Au1 63.88(5) 3_666 . ?
Au3 Au2 Au1 61.39(4) 3_666 3_666 ?
Au3 Au2 Au4 63.65(5) 3_666 3_666 ?
P2 Au2 Au1 122.0(2) . 3_666 ?
P2 Au2 Au1 119.2(2) . . ?
P2 Au2 Au3 176.2(2) . 3_666 ?
P2 Au2 Au4 112.6(2) . 3_666 ?
Au1 Au3 Au1 54.81(5) . 3_666 ?
Au1 Au3 Au4 126.58(6) . . ?
Au1 Au3 Au4 112.72(5) 3_666 . ?
Au2 Au3 Au1 63.29(5) 3_666 . ?
Au2 Au3 Au1 61.48(5) 3_666 3_666 ?
Au2 Au3 Au4 66.35(5) 3_666 . ?
P3 Au3 Au1 122.2(2) . . ?
P3 Au3 Au1 129.0(3) . 3_666 ?
P3 Au3 Au2 169.4(2) . 3_666 ?
P3 Au3 Au4 105.2(2) . . ?
Au3 Au4 Au2 50.00(4) . 3_666 ?
P4 Au4 Au2 114.1(3) . 3_666 ?
P4 Au4 Au3 108.8(2) . . ?
C2 Au4 Au2 75.0(9) . 3_666 ?
C2 Au4 Au3 78.9(10) . . ?
C2 Au4 P4 170.5(10) . . ?
C3 P1 Au1 116.2(8) . 3_666 ?
C3 P1 C25 105.3(12) . . ?
C3 P1 C43 104.9(14) . . ?
C25 P1 Au1 114.1(9) . 3_666 ?
C25 P1 C43 104.7(15) . . ?
C43 P1 Au1 110.6(10) . 3_666 ?
C24 P2 Au2 109.9(12) . . ?
C24 P2 C45 108.3(14) . . ?
C24 P2 C54 103.1(16) . . ?
C45 P2 Au2 114.9(10) . . ?
C54 P2 Au2 117.3(11) . . ?
C54 P2 C45 102.3(12) . . ?
C9 P3 Au3 113.2(13) . . ?
C9 P3 C31 101.4(13) . . ?
C22 P3 Au3 112.9(10) . . ?
C22 P3 C9 106.8(15) . . ?
C22 P3 C31 104.5(14) . . ?
C31 P3 Au3 116.9(10) . . ?
C11 P4 Au4 109.5(9) . . ?
C23 P4 Au4 112.5(12) . . ?
C23 P4 C11 104.3(14) . . ?
C23 P4 C37 107.4(16) . . ?
C37 P4 Au4 114.6(10) . . ?
C37 P4 C11 108.0(13) . . ?
H1A C1 H1B 107.8 . . ?
C23 C1 H1A 109.0 . . ?
C23 C1 H1B 109.0 . . ?
C23 C1 C43 113(3) . . ?
C43 C1 H1A 109.0 . . ?
C43 C1 H1B 109.0 . . ?
C56 C2 Au4 164(3) . . ?
C4 C3 P1 121.8(12) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 P1 118.1(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
P3 C9 H9A 109.3 . . ?
P3 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 P3 111(2) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C24 C10 C9 110(3) . . ?
C24 C10 H10A 109.7 . . ?
C24 C10 H10B 109.7 . . ?
C12 C11 P4 121.3(13) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 P4 118.7(13) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C22 120.0 . . ?
C22 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 P3 118.4(16) . . ?
C21 C22 P3 121.5(16) . . ?
C21 C22 C17 120.0 . . ?
P4 C23 H23A 108.7 . . ?
P4 C23 H23B 108.7 . . ?
C1 C23 P4 114(2) . . ?
C1 C23 H23A 108.7 . . ?
C1 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
P2 C24 H24A 109.2 . . ?
P2 C24 H24B 109.2 . . ?
C10 C24 P2 112(3) . . ?
C10 C24 H24A 109.2 . . ?
C10 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 P1 119.8(15) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 P1 120.2(15) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P3 117.4(17) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 P3 122.6(17) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P4 121.5(18) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 P4 118.4(18) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
P1 C43 H43A 109.0 . . ?
P1 C43 H43B 109.0 . . ?
C1 C43 P1 113(2) . . ?
C1 C43 H43A 109.0 . . ?
C1 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C49 120.0 . . ?
C49 C44 H44 120.0 . . ?
C44 C45 P2 119.3(15) . . ?
C44 C45 C46 120.0 . . ?
C46 C45 P2 120.4(15) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C55 120.0 . . ?
C55 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 P2 121(2) . . ?
C55 C54 P2 119(2) . . ?
C55 C54 C53 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C2 C56 C57 170(4) . . ?
C58 C57 C56 119(2) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 C56 121(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 B1 121(3) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 B1 119(3) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 B1 118(4) . . ?
C68 C63 B1 122(4) . . ?
C63 C64 C78 125(3) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C78 115(3) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C69 122(4) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C69 118(4) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C76 123(3) . . ?
C67 C68 C63 120.0 . . ?
C67 C68 C76 117(3) . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C80 117(4) . . ?
C75 C70 C80 123(4) . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C79 124(4) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 C79 115(4) . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 C77 115(4) . . ?
C75 C74 C77 125(4) . . ?
C70 C75 B1 124(4) . . ?
C74 C75 C70 120.0 . . ?
C74 C75 B1 116(4) . . ?
C63 B1 C60 115(4) . . ?
C63 B1 C75 130(4) . . ?
C75 B1 C60 115(4) . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C64 C78 H78A 109.5 . . ?
C64 C78 H78B 109.5 . . ?
C64 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C79 H79A 109.5 . . ?
C72 C79 H79B 109.5 . . ?
C72 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C80 H80A 109.5 . . ?
C70 C80 H80B 109.5 . . ?
C70 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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 Au1 2.626(2) 3_666 ?
Au1 Au2 2.8336(16) . ?
Au1 Au2 2.8565(14) 3_666 ?
Au1 Au3 2.8074(19) . ?
Au1 Au3 2.8955(18) 3_666 ?
Au1 P1 2.311(7) 3_666 ?
Au2 Au1 2.8566(14) 3_666 ?
Au2 Au3 2.630(2) 3_666 ?
Au2 Au4 3.144(2) 3_666 ?
Au2 P2 2.362(9) . ?
Au3 Au1 2.8954(18) 3_666 ?
Au3 Au2 2.630(2) 3_666 ?
Au3 Au4 3.0762(15) . ?
Au3 P3 2.307(10) . ?
Au4 Au2 3.144(2) 3_666 ?
Au4 P4 2.308(9) . ?
Au4 C2 1.97(3) . ?
P1 Au1 2.311(7) 3_666 ?
P1 C3 1.808(19) . ?
P1 C25 1.82(2) . ?
P1 C43 1.86(3) . ?
P2 C24 1.76(4) . ?
P2 C45 1.833(17) . ?
P2 C54 1.81(2) . ?
P3 C9 1.82(3) . ?
P3 C22 1.75(2) . ?
P3 C31 1.84(2) . ?
P4 C11 1.835(17) . ?
P4 C23 1.73(4) . ?
P4 C37 1.79(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C23 1.46(4) . ?
C1 C43 1.54(5) . ?
C2 C56 1.18(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.63(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C24 1.55(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.51(4) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 B1 1.66(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 B1 1.56(6) . ?
C64 C65 1.3900 . ?
C64 C78 1.57(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C66 C69 1.54(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C76 1.61(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 C80 1.57(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C79 1.57(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 C77 1.51(6) . ?
C75 B1 1.62(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
