#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:37:12 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715931.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_7715931
loop_
_publ_author_name
'Tsurugi, Hayato'
'Mori, Hiroki'
'Mori, Haruna'
'Nakamoto, Masami'
'Tanaka, Shinji'
'Mashima, Kazushi'
_publ_section_title
;
 Effect of distal metal species on lewis basicity of a
 μ₃-oxo ligand in a doubly oxo-bridged
 (μ₃-O)[Rh(cod)]₃(μ₄-O)M
 core.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8546
_journal_page_last               8549
_journal_paper_doi               10.1039/d4dt00932k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_sum            'C63 H69 Au2 B F4 O2 P2 Rh3'
_chemical_formula_weight         1709.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.2944(10)
_cell_angle_beta                 101.4607(11)
_cell_angle_gamma                107.842(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8050(13)
_cell_length_b                   15.7979(17)
_cell_length_c                   16.7992(17)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2950.4(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42648
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.143
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1654.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0284P)²+15.3242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12001
_reflns_number_total             13368
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt00932k2.cif
_cod_data_source_block           NAK6024
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715930--7715931.cif.
;
_cod_database_code               7715931
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
AU1 Au 0.43494(2) 0.48941(2) 0.74277(2) 0.01692(5) Uani 1 1 d . . . . .
AU2 Au -0.00839(2) 0.21431(2) 0.39598(2) 0.02110(5) Uani 1 1 d . . . . .
RH1 Rh 0.26812(3) 0.26049(2) 0.55911(2) 0.01726(7) Uani 1 1 d . . . . .
RH2 Rh 0.23314(3) 0.42694(2) 0.53300(2) 0.01817(8) Uani 1 1 d . . . . .
RH3 Rh 0.12174(3) 0.32710(2) 0.63423(2) 0.01522(7) Uani 1 1 d . . . . .
P1 P 0.59362(10) 0.59555(8) 0.84938(8) 0.0189(2) Uani 1 1 d . . . . .
P2 P -0.15265(11) 0.14209(9) 0.27190(8) 0.0214(2) Uani 1 1 d . . . . .
F1 F 1.2652(4) 0.7836(3) 1.1021(4) 0.0674(13) Uani 1 1 d . . . . .
F2 F 1.0745(4) 0.7453(4) 1.0831(4) 0.0915(19) Uani 1 1 d . . . . .
F3 F 1.2016(4) 0.8631(5) 1.2060(3) 0.0903(18) Uani 1 1 d . . . . .
F4 F 1.1841(5) 0.8853(4) 1.0809(5) 0.098(2) Uani 1 1 d . . . . .
O1 O 0.2930(3) 0.3974(2) 0.6422(2) 0.0174(6) Uani 1 1 d . . . . .
O2 O 0.1264(3) 0.2873(2) 0.5055(2) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.6993(4) 0.5461(3) 0.8781(3) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.7853(4) 0.5888(4) 0.9593(4) 0.0350(13) Uani 1 1 d . . . . .
H2 H 0.794217 0.648736 0.998986 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8577(5) 0.5435(5) 0.9821(4) 0.0399(14) Uani 1 1 d . . . . .
H3 H 0.916549 0.573166 1.036958 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8446(5) 0.4560(5) 0.9256(4) 0.0365(13) Uani 1 1 d . . . . .
H4 H 0.893040 0.424809 0.942472 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7613(5) 0.4130(4) 0.8441(4) 0.0331(12) Uani 1 1 d . . . . .
H5 H 0.753366 0.353234 0.804899 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6894(4) 0.4583(4) 0.8205(3) 0.0259(10) Uani 1 1 d . . . . .
H6 H 0.632781 0.429355 0.764563 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6614(4) 0.6981(3) 0.8219(3) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.5892(5) 0.7392(4) 0.7882(3) 0.0281(11) Uani 1 1 d . . . . .
H8 H 0.508178 0.709847 0.776394 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6341(5) 0.8218(4) 0.7719(4) 0.0332(12) Uani 1 1 d . . . . .
H9 H 0.584459 0.850197 0.751079 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7505(5) 0.8627(4) 0.7859(4) 0.0311(11) Uani 1 1 d . . . . .
H10 H 0.781277 0.919122 0.774155 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8236(5) 0.8222(4) 0.8171(4) 0.0338(12) Uani 1 1 d . . . . .
H11 H 0.904173 0.850616 0.826548 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7780(4) 0.7385(4) 0.8349(4) 0.0282(11) Uani 1 1 d . . . . .
H12 H 0.827764 0.710128 0.855680 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5654(4) 0.6482(3) 0.9493(3) 0.0204(9) Uani 1 1 d . . . . .
C14 C 0.4670(5) 0.5978(4) 0.9651(4) 0.0293(11) Uani 1 1 d . . . . .
H14 H 0.416359 0.536132 0.924042 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4421(5) 0.6370(5) 1.0405(4) 0.0389(14) Uani 1 1 d . . . . .
H15 H 0.373976 0.602676 1.050464 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5175(6) 0.7268(5) 1.1016(4) 0.0400(14) Uani 1 1 d . . . . .
H16 H 0.500933 0.753468 1.153422 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6166(5) 0.7771(4) 1.0867(4) 0.0342(12) Uani 1 1 d . . . . .
H17 H 0.668588 0.837802 1.128546 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6398(5) 0.7382(4) 1.0101(4) 0.0286(11) Uani 1 1 d . . . . .
H18 H 0.706674 0.773274 0.999194 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1702(4) 0.2255(4) 0.2189(3) 0.0250(10) Uani 1 1 d . . . . .
C20 C -0.2681(5) 0.2466(4) 0.2061(4) 0.0312(11) Uani 1 1 d . . . . .
H20 H -0.328370 0.219919 0.227774 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2774(5) 0.3074(4) 0.1612(4) 0.0356(12) Uani 1 1 d . . . . .
H21 H -0.343472 0.323374 0.153844 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1932(5) 0.3442(4) 0.1276(4) 0.0358(13) Uani 1 1 d . . . . .
H22 H -0.202981 0.382106 0.093964 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0937(6) 0.3261(5) 0.1427(5) 0.0464(16) Uani 1 1 d . . . . .
H23 H -0.033926 0.352965 0.120767 0.056 Uiso 1 1 calc R U . . .
C24 C -0.0810(5) 0.2687(4) 0.1901(5) 0.0418(14) Uani 1 1 d . . . . .
H24 H -0.010980 0.258791 0.202843 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1241(4) 0.0546(3) 0.1918(3) 0.0231(10) Uani 1 1 d . . . . .
C26 C -0.0555(4) 0.0087(3) 0.2212(3) 0.0250(10) Uani 1 1 d . . . . .
H26 H -0.028815 0.020031 0.281615 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0265(5) -0.0538(3) 0.1608(4) 0.0294(11) Uani 1 1 d . . . . .
H27 H 0.019435 -0.085579 0.180309 0.035 Uiso 1 1 calc R U . . .
C28 C -0.0642(5) -0.0698(4) 0.0730(4) 0.0296(11) Uani 1 1 d . . . . .
H28 H -0.043389 -0.111858 0.032478 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1322(5) -0.0247(4) 0.0441(4) 0.0324(12) Uani 1 1 d . . . . .
H29 H -0.158259 -0.035922 -0.016415 0.039 Uiso 1 1 calc R U . . .
C30 C -0.1626(4) 0.0373(4) 0.1032(3) 0.0282(11) Uani 1 1 d . . . . .
H30 H -0.209742 0.067829 0.082978 0.034 Uiso 1 1 calc R U . . .
C31 C -0.2903(4) 0.0844(3) 0.2849(3) 0.0234(10) Uani 1 1 d . . . . .
C32 C -0.3040(5) 0.1077(4) 0.3681(3) 0.0272(10) Uani 1 1 d . . . . .
H32 H -0.240452 0.153513 0.417091 0.033 Uiso 1 1 calc R U . . .
C33 C -0.4086(5) 0.0650(4) 0.3799(4) 0.0340(12) Uani 1 1 d . . . . .
H33 H -0.417015 0.081757 0.436468 0.041 Uiso 1 1 calc R U . . .
C34 C -0.5025(5) -0.0037(4) 0.3072(4) 0.0337(12) Uani 1 1 d . . . . .
H34 H -0.574634 -0.033558 0.314664 0.040 Uiso 1 1 calc R U . . .
C35 C -0.4896(5) -0.0272(4) 0.2259(4) 0.0310(11) Uani 1 1 d . . . . .
H35 H -0.552865 -0.073995 0.177217 0.037 Uiso 1 1 calc R U . . .
C36 C -0.3852(4) 0.0164(4) 0.2136(4) 0.0282(11) Uani 1 1 d . . . . .
H36 H -0.378038 0.000035 0.156635 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2518(5) 0.1492(4) 0.4484(3) 0.0345(13) Uani 1 1 d . . . . .
H37 H 0.201660 0.146298 0.393073 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1900(5) 0.1114(4) 0.4985(4) 0.0324(12) Uani 1 1 d . . . . .
H38 H 0.104241 0.086397 0.472100 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2304(5) 0.0602(4) 0.5559(4) 0.0388(14) Uani 1 1 d . . . . .
H39A H 0.279469 0.029688 0.530907 0.047 Uiso 1 1 calc R U . . .
H39B H 0.162373 0.009209 0.556102 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2994(5) 0.1298(4) 0.6507(4) 0.0308(11) Uani 1 1 d . . . . .
H40A H 0.245685 0.131725 0.685536 0.037 Uiso 1 1 calc R U . . .
H40B H 0.355292 0.105786 0.676574 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3643(4) 0.2307(3) 0.6554(3) 0.0211(9) Uani 1 1 d . . . . .
H41 H 0.390581 0.280544 0.715120 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4321(4) 0.2553(4) 0.6029(3) 0.0264(10) Uani 1 1 d . . . . .
H42 H 0.497176 0.319328 0.631858 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4554(5) 0.1823(5) 0.5354(4) 0.0387(14) Uani 1 1 d . . . . .
H43A H 0.449426 0.126355 0.552500 0.046 Uiso 1 1 calc R U . . .
H43B H 0.534906 0.210945 0.533514 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3687(6) 0.1495(5) 0.4441(4) 0.0479(17) Uani 1 1 d . . . . .
H44A H 0.399741 0.192580 0.414214 0.058 Uiso 1 1 calc R U . . .
H44B H 0.359679 0.084275 0.409192 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1301(6) 0.4539(4) 0.4363(4) 0.0368(14) Uani 1 1 d . . . . .
H45 H 0.048134 0.407053 0.411297 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2063(6) 0.4198(4) 0.4044(4) 0.0398(15) Uani 1 1 d . . . . .
H46 H 0.168394 0.352960 0.360610 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3174(7) 0.4785(6) 0.3928(4) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.297781 0.497495 0.342172 0.083 Uiso 1 1 calc R U . . .
H47B H 0.362762 0.438544 0.380093 0.083 Uiso 1 1 calc R U . . .
C48 C 0.3911(7) 0.5684(6) 0.4741(5) 0.072(3) Uani 1 1 d . . . . .
H48A H 0.473563 0.585533 0.477878 0.086 Uiso 1 1 calc R U . . .
H48B H 0.369806 0.622217 0.468986 0.086 Uiso 1 1 calc R U . . .
C49 C 0.3744(6) 0.5530(4) 0.5576(4) 0.0422(15) Uani 1 1 d . . . . .
H49 H 0.446886 0.561360 0.600223 0.051 Uiso 1 1 calc R U . . .
C50 C 0.2944(6) 0.5747(4) 0.5964(4) 0.0380(14) Uani 1 1 d . . . . .
H50 H 0.321240 0.595872 0.661475 0.046 Uiso 1 1 calc R U . . .
C51 C 0.2077(8) 0.6138(4) 0.5626(5) 0.064(2) Uani 1 1 d . . . . .
H51A H 0.248384 0.682145 0.573082 0.077 Uiso 1 1 calc R U . . .
H51B H 0.150945 0.609229 0.595158 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1429(8) 0.5584(5) 0.4635(5) 0.064(2) Uani 1 1 d . . . . .
H52A H 0.065473 0.561153 0.449832 0.077 Uiso 1 1 calc R U . . .
H52B H 0.186015 0.589293 0.429716 0.077 Uiso 1 1 calc R U . . .
C53 C -0.0171(4) 0.2019(3) 0.6112(3) 0.0234(10) Uani 1 1 d . . . . .
H53 H -0.041236 0.152479 0.551518 0.028 Uiso 1 1 calc R U . . .
C54 C -0.0591(4) 0.2752(3) 0.6141(3) 0.0234(10) Uani 1 1 d . . . . .
H54 H -0.107167 0.268979 0.556428 0.028 Uiso 1 1 calc R U . . .
C55 C -0.0907(5) 0.3237(4) 0.6920(4) 0.0293(11) Uani 1 1 d . . . . .
H55A H -0.110464 0.280197 0.724079 0.035 Uiso 1 1 calc R U . . .
H55B H -0.159371 0.337545 0.671558 0.035 Uiso 1 1 calc R U . . .
C56 C 0.0104(5) 0.4175(4) 0.7538(4) 0.0321(12) Uani 1 1 d . . . . .
H56A H 0.005860 0.470070 0.734130 0.039 Uiso 1 1 calc R U . . .
H56B H 0.003446 0.432885 0.813386 0.039 Uiso 1 1 calc R U . . .
C57 C 0.1256(4) 0.4107(4) 0.7566(3) 0.0236(10) Uani 1 1 d . . . . .
H57 H 0.191847 0.474140 0.783292 0.028 Uiso 1 1 calc R U . . .
C58 C 0.1564(4) 0.3349(3) 0.7644(3) 0.0233(10) Uani 1 1 d . . . . .
H58 H 0.240077 0.354668 0.795558 0.028 Uiso 1 1 calc R U . . .
C59 C 0.0775(5) 0.2465(4) 0.7739(4) 0.0307(11) Uani 1 1 d . . . . .
H59A H 0.024714 0.264062 0.805041 0.037 Uiso 1 1 calc R U . . .
H59B H 0.124892 0.223274 0.809693 0.037 Uiso 1 1 calc R U . . .
C60 C 0.0050(5) 0.1649(4) 0.6843(4) 0.0290(11) Uani 1 1 d . . . . .
H60A H 0.046200 0.121740 0.670140 0.035 Uiso 1 1 calc R U . . .
H60B H -0.069883 0.127276 0.688561 0.035 Uiso 1 1 calc R U . . .
C61 C 1.4147(5) 1.0041(5) 1.0390(4) 0.0389(13) Uani 1 1 d . . . . .
H61 H 1.356547 1.007265 1.065837 0.047 Uiso 1 1 calc R U . . .
C62 C 1.4895(6) 1.0861(5) 1.0348(4) 0.0410(14) Uani 1 1 d . . . . .
H62 H 1.482149 1.145336 1.058599 0.049 Uiso 1 1 calc R U . . .
C63 C 1.5753(5) 1.0826(5) 0.9960(4) 0.0421(14) Uani 1 1 d . . . . .
H63 H 1.626569 1.139130 0.993563 0.050 Uiso 1 1 calc R U . . .
B1 B 1.1814(7) 0.8181(5) 1.1180(6) 0.0463(18) Uani 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
O1 AU1 P1 176.97(9) . . ?
O2 AU2 P2 176.01(9) . . ?
O2 RH1 C41 151.83(16) . . ?
O2 RH1 C37 97.57(17) . . ?
C41 RH1 C37 99.6(2) . . ?
O2 RH1 C38 96.10(18) . . ?
C41 RH1 C38 83.7(2) . . ?
C37 RH1 C38 39.0(2) . . ?
O2 RH1 O1 74.34(12) . . ?
C41 RH1 O1 94.94(15) . . ?
C37 RH1 O1 160.84(19) . . ?
C38 RH1 O1 156.88(19) . . ?
O2 RH1 C42 167.36(17) . . ?
C41 RH1 C42 39.03(19) . . ?
C37 RH1 C42 82.4(2) . . ?
C38 RH1 C42 91.7(2) . . ?
O1 RH1 C42 101.72(17) . . ?
O2 RH1 RH3 48.82(9) . . ?
C41 RH1 RH3 104.58(13) . . ?
C37 RH1 RH3 136.90(17) . . ?
C38 RH1 RH3 109.28(17) . . ?
O1 RH1 RH3 48.63(8) . . ?
C42 RH1 RH3 136.77(14) . . ?
O2 RH1 RH2 44.88(8) . . ?
C41 RH1 RH2 138.19(13) . . ?
C37 RH1 RH2 117.31(16) . . ?
C38 RH1 RH2 137.52(15) . . ?
O1 RH1 RH2 45.09(8) . . ?
C42 RH1 RH2 124.15(15) . . ?
RH3 RH1 RH2 61.550(12) . . ?
O2 RH2 O1 75.12(12) . . ?
O2 RH2 C46 97.12(18) . . ?
O1 RH2 C46 156.5(2) . . ?
O2 RH2 C50 154.2(2) . . ?
O1 RH2 C50 96.38(17) . . ?
C46 RH2 C50 99.3(2) . . ?
O2 RH2 C49 164.9(2) . . ?
O1 RH2 C49 99.03(19) . . ?
C46 RH2 C49 82.7(2) . . ?
C50 RH2 C49 38.9(3) . . ?
O2 RH2 C45 98.09(18) . . ?
O1 RH2 C45 162.9(2) . . ?
C46 RH2 C45 38.4(3) . . ?
C50 RH2 C45 83.0(2) . . ?
C49 RH2 C45 91.2(2) . . ?
O2 RH2 RH3 45.87(9) . . ?
O1 RH2 RH3 45.77(8) . . ?
C46 RH2 RH3 139.47(16) . . ?
C50 RH2 RH3 111.16(18) . . ?
C49 RH2 RH3 137.55(16) . . ?
C45 RH2 RH3 118.58(18) . . ?
O2 RH2 RH1 45.12(8) . . ?
O1 RH2 RH1 45.88(9) . . ?
C46 RH2 RH1 113.37(19) . . ?
C50 RH2 RH1 139.83(15) . . ?
C49 RH2 RH1 121.1(2) . . ?
C45 RH2 RH1 137.22(15) . . ?
RH3 RH2 RH1 56.312(12) . . ?
C57 RH3 C53 99.7(2) . . ?
C57 RH3 O1 98.42(16) . . ?
C53 RH3 O1 150.54(16) . . ?
C57 RH3 O2 160.51(16) . . ?
C53 RH3 O2 94.71(17) . . ?
O1 RH3 O2 74.33(12) . . ?
C57 RH3 C58 39.04(19) . . ?
C53 RH3 C58 83.58(19) . . ?
O1 RH3 C58 96.28(16) . . ?
O2 RH3 C58 157.55(16) . . ?
C57 RH3 C54 82.2(2) . . ?
C53 RH3 C54 39.12(19) . . ?
O1 RH3 C54 168.31(15) . . ?
O2 RH3 C54 101.27(16) . . ?
C58 RH3 C54 91.51(19) . . ?
C57 RH3 RH1 138.38(14) . . ?
C53 RH3 RH1 103.20(14) . . ?
O1 RH3 RH1 49.11(9) . . ?
O2 RH3 RH1 48.33(8) . . ?
C58 RH3 RH1 110.16(14) . . ?
C54 RH3 RH1 135.32(14) . . ?
C57 RH3 RH2 117.21(13) . . ?
C53 RH3 RH2 138.15(14) . . ?
O1 RH3 RH2 45.41(8) . . ?
O2 RH3 RH2 45.18(8) . . ?
C58 RH3 RH2 137.72(14) . . ?
C54 RH3 RH2 124.07(13) . . ?
RH1 RH3 RH2 62.137(13) . . ?
C1 P1 C13 106.3(2) . . ?
C1 P1 C7 108.7(2) . . ?
C13 P1 C7 103.4(2) . . ?
C1 P1 AU1 113.23(17) . . ?
C13 P1 AU1 113.08(16) . . ?
C7 P1 AU1 111.49(16) . . ?
C31 P2 C25 108.9(2) . . ?
C31 P2 C19 106.9(2) . . ?
C25 P2 C19 103.7(2) . . ?
C31 P2 AU2 113.51(17) . . ?
C25 P2 AU2 111.40(16) . . ?
C19 P2 AU2 111.77(17) . . ?
AU1 O1 RH2 123.12(14) . . ?
AU1 O1 RH3 132.93(16) . . ?
RH2 O1 RH3 88.82(12) . . ?
AU1 O1 RH1 126.67(15) . . ?
RH2 O1 RH1 89.02(12) . . ?
RH3 O1 RH1 82.26(11) . . ?
AU2 O2 RH2 121.28(15) . . ?
AU2 O2 RH1 132.94(16) . . ?
RH2 O2 RH1 90.00(12) . . ?
AU2 O2 RH3 127.33(15) . . ?
RH2 O2 RH3 88.94(12) . . ?
RH1 O2 RH3 82.85(11) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 P1 122.0(4) . . ?
C6 C1 P1 119.2(4) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P1 124.0(4) . . ?
C8 C7 P1 116.8(4) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.8(5) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 P1 119.1(4) . . ?
C18 C13 P1 121.4(4) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 119.3(5) . . ?
C20 C19 P2 122.8(4) . . ?
C24 C19 P2 117.9(4) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.6(5) . . ?
C30 C25 P2 121.4(4) . . ?
C26 C25 P2 118.8(4) . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 118.4(5) . . ?
C36 C31 P2 121.8(4) . . ?
C32 C31 P2 119.8(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C44 126.3(5) . . ?
C38 C37 RH1 70.6(3) . . ?
C44 C37 RH1 111.1(4) . . ?
C38 C37 H37 113.6 . . ?
C44 C37 H37 113.6 . . ?
RH1 C37 H37 113.6 . . ?
C37 C38 C39 124.1(5) . . ?
C37 C38 RH1 70.4(3) . . ?
C39 C38 RH1 112.6(4) . . ?
C37 C38 H38 114.0 . . ?
C39 C38 H38 114.0 . . ?
RH1 C38 H38 114.0 . . ?
C38 C39 C40 111.8(4) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.1(4) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 126.2(5) . . ?
C42 C41 RH1 71.7(3) . . ?
C40 C41 RH1 109.8(3) . . ?
C42 C41 H41 113.7 . . ?
C40 C41 H41 113.7 . . ?
RH1 C41 H41 113.7 . . ?
C41 C42 C43 123.1(5) . . ?
C41 C42 RH1 69.3(3) . . ?
C43 C42 RH1 113.3(4) . . ?
C41 C42 H42 114.4 . . ?
C43 C42 H42 114.4 . . ?
RH1 C42 H42 114.4 . . ?
C42 C43 C44 111.0(4) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C37 C44 C43 112.3(5) . . ?
C37 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C37 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C52 124.5(6) . . ?
C46 C45 RH2 69.9(3) . . ?
C52 C45 RH2 113.0(4) . . ?
C46 C45 H45 113.9 . . ?
C52 C45 H45 113.9 . . ?
RH2 C45 H45 113.9 . . ?
C45 C46 C47 126.5(7) . . ?
C45 C46 RH2 71.8(3) . . ?
C47 C46 RH2 110.8(4) . . ?
C45 C46 H46 113.4 . . ?
C47 C46 H46 113.4 . . ?
RH2 C46 H46 113.4 . . ?
C46 C47 C48 112.1(6) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 111.5(5) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 124.8(7) . . ?
C50 C49 RH2 69.7(3) . . ?
C48 C49 RH2 113.1(4) . . ?
C50 C49 H49 113.8 . . ?
C48 C49 H49 113.8 . . ?
RH2 C49 H49 113.8 . . ?
C49 C50 C51 126.5(6) . . ?
C49 C50 RH2 71.4(3) . . ?
C51 C50 RH2 110.8(4) . . ?
C49 C50 H50 113.4 . . ?
C51 C50 H50 113.4 . . ?
RH2 C50 H50 113.4 . . ?
C50 C51 C52 111.7(6) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C45 C52 C51 111.4(5) . . ?
C45 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C45 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C60 125.1(5) . . ?
C54 C53 RH3 71.8(3) . . ?
C60 C53 RH3 110.4(3) . . ?
C54 C53 H53 114.0 . . ?
C60 C53 H53 114.0 . . ?
RH3 C53 H53 114.0 . . ?
C53 C54 C55 122.3(4) . . ?
C53 C54 RH3 69.1(3) . . ?
C55 C54 RH3 112.9(3) . . ?
C53 C54 H54 114.8 . . ?
C55 C54 H54 114.8 . . ?
RH3 C54 H54 114.8 . . ?
C54 C55 C56 110.8(4) . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 112.0(4) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 126.2(5) . . ?
C58 C57 RH3 71.0(3) . . ?
C56 C57 RH3 111.0(3) . . ?
C58 C57 H57 113.6 . . ?
C56 C57 H57 113.6 . . ?
RH3 C57 H57 113.6 . . ?
C57 C58 C59 124.6(5) . . ?
C57 C58 RH3 69.9(3) . . ?
C59 C58 RH3 112.6(3) . . ?
C57 C58 H58 113.9 . . ?
C59 C58 H58 113.9 . . ?
RH3 C58 H58 113.9 . . ?
C58 C59 C60 112.3(4) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C53 C60 C59 112.6(4) . . ?
C53 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C53 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C63 119.9(6) . 2_877 ?
C62 C61 H61 120.1 . . ?
C63 C61 H61 120.1 2_877 . ?
C61 C62 C63 120.6(6) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C61 C63 C62 119.5(6) 2_877 . ?
C61 C63 H63 120.3 2_877 . ?
C62 C63 H63 120.3 . . ?
F4 B1 F2 109.8(8) . . ?
F4 B1 F3 106.7(7) . . ?
F2 B1 F3 109.3(6) . . ?
F4 B1 F1 108.5(6) . . ?
F2 B1 F1 110.3(6) . . ?
F3 B1 F1 112.1(7) . . ?
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 O1 2.013(3) . ?
AU1 P1 2.2201(12) . ?
AU2 O2 2.006(3) . ?
AU2 P2 2.2143(12) . ?
RH1 O2 2.078(3) . ?
RH1 C41 2.085(4) . ?
RH1 C37 2.092(5) . ?
RH1 C38 2.095(5) . ?
RH1 O1 2.106(3) . ?
RH1 C42 2.117(5) . ?
RH1 RH3 2.7599(5) . ?
RH1 RH2 2.9324(6) . ?
RH2 O2 2.069(3) . ?
RH2 O1 2.077(3) . ?
RH2 C46 2.084(5) . ?
RH2 C50 2.085(5) . ?
RH2 C49 2.107(5) . ?
RH2 C45 2.108(5) . ?
RH2 RH3 2.9163(5) . ?
RH3 C57 2.090(5) . ?
RH3 C53 2.090(4) . ?
RH3 O1 2.090(3) . ?
RH3 O2 2.094(3) . ?
RH3 C58 2.104(4) . ?
RH3 C54 2.125(5) . ?
P1 C1 1.808(5) . ?
P1 C13 1.811(5) . ?
P1 C7 1.819(5) . ?
P2 C31 1.807(5) . ?
P2 C25 1.821(5) . ?
P2 C19 1.828(5) . ?
F1 B1 1.383(8) . ?
F2 B1 1.371(9) . ?
F3 B1 1.379(10) . ?
F4 B1 1.369(9) . ?
C1 C2 1.401(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.376(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(7) . ?
C13 C18 1.393(7) . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(7) . ?
C19 C24 1.390(8) . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(7) . ?
C25 C26 1.400(7) . ?
C26 C27 1.398(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(9) . ?
C37 C44 1.511(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.533(8) . ?
C38 H38 1.0000 . ?
C39 C40 1.545(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.526(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.404(7) . ?
C41 H41 1.0000 . ?
C42 C43 1.523(7) . ?
C42 H42 1.0000 . ?
C43 C44 1.542(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.377(9) . ?
C45 C52 1.530(8) . ?
C45 H45 1.0000 . ?
C46 C47 1.525(9) . ?
C46 H46 1.0000 . ?
C47 C48 1.534(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.395(10) . ?
C49 H49 1.0000 . ?
C50 C51 1.518(9) . ?
C50 H50 1.0000 . ?
C51 C52 1.554(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.412(7) . ?
C53 C60 1.514(7) . ?
C53 H53 1.0000 . ?
C54 C55 1.518(7) . ?
C54 H54 1.0000 . ?
C55 C56 1.542(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.504(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.401(7) . ?
C57 H57 1.0000 . ?
C58 C59 1.523(7) . ?
C58 H58 1.0000 . ?
C59 C60 1.553(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.385(9) . ?
C61 C63 1.388(9) 2_877 ?
C61 H61 0.9500 . ?
C62 C63 1.391(9) . ?
C62 H62 0.9500 . ?
C63 C61 1.388(9) 2_877 ?
C63 H63 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 -33.6(5) . . . . ?
C7 P1 C1 C2 77.1(5) . . . . ?
AU1 P1 C1 C2 -158.4(4) . . . . ?
C13 P1 C1 C6 140.9(4) . . . . ?
C7 P1 C1 C6 -108.4(4) . . . . ?
AU1 P1 C1 C6 16.2(4) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
P1 C1 C2 C3 173.7(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
P1 C1 C6 C5 -173.1(4) . . . . ?
C1 P1 C7 C12 -9.3(5) . . . . ?
C13 P1 C7 C12 103.4(5) . . . . ?
AU1 P1 C7 C12 -134.8(4) . . . . ?
C1 P1 C7 C8 172.9(4) . . . . ?
C13 P1 C7 C8 -74.4(4) . . . . ?
AU1 P1 C7 C8 47.3(4) . . . . ?
C12 C7 C8 C9 -3.1(8) . . . . ?
P1 C7 C8 C9 174.8(4) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C8 C7 C12 C11 2.2(8) . . . . ?
P1 C7 C12 C11 -175.5(4) . . . . ?
C10 C11 C12 C7 -0.6(8) . . . . ?
C1 P1 C13 C14 -100.0(4) . . . . ?
C7 P1 C13 C14 145.5(4) . . . . ?
AU1 P1 C13 C14 24.8(4) . . . . ?
C1 P1 C13 C18 80.4(4) . . . . ?
C7 P1 C13 C18 -34.0(5) . . . . ?
AU1 P1 C13 C18 -154.7(4) . . . . ?
C18 C13 C14 C15 0.5(8) . . . . ?
P1 C13 C14 C15 -179.0(4) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C13 -1.5(8) . . . . ?
C14 C13 C18 C17 0.8(8) . . . . ?
P1 C13 C18 C17 -179.7(4) . . . . ?
C31 P2 C19 C20 8.9(5) . . . . ?
C25 P2 C19 C20 124.0(5) . . . . ?
AU2 P2 C19 C20 -115.9(4) . . . . ?
C31 P2 C19 C24 -170.7(5) . . . . ?
C25 P2 C19 C24 -55.7(5) . . . . ?
AU2 P2 C19 C24 64.5(5) . . . . ?
C24 C19 C20 C21 2.8(8) . . . . ?
P2 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C20 C21 C22 C23 -4.1(9) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C19 3.0(11) . . . . ?
C20 C19 C24 C23 -5.2(9) . . . . ?
P2 C19 C24 C23 174.4(5) . . . . ?
C31 P2 C25 C30 88.1(4) . . . . ?
C19 P2 C25 C30 -25.6(5) . . . . ?
AU2 P2 C25 C30 -146.0(4) . . . . ?
C31 P2 C25 C26 -96.2(4) . . . . ?
C19 P2 C25 C26 150.2(4) . . . . ?
AU2 P2 C25 C26 29.8(4) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
P2 C25 C26 C27 -175.8(4) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C26 C25 C30 C29 -0.6(7) . . . . ?
P2 C25 C30 C29 175.2(4) . . . . ?
C28 C29 C30 C25 0.4(8) . . . . ?
C25 P2 C31 C36 -39.4(5) . . . . ?
C19 P2 C31 C36 72.2(4) . . . . ?
AU2 P2 C31 C36 -164.1(4) . . . . ?
C25 P2 C31 C32 140.8(4) . . . . ?
C19 P2 C31 C32 -107.7(4) . . . . ?
AU2 P2 C31 C32 16.1(4) . . . . ?
C36 C31 C32 C33 -0.2(7) . . . . ?
P2 C31 C32 C33 179.7(4) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C34 C35 C36 C31 1.1(8) . . . . ?
C32 C31 C36 C35 -0.7(7) . . . . ?
P2 C31 C36 C35 179.5(4) . . . . ?
C44 C37 C38 C39 -2.2(9) . . . . ?
RH1 C37 C38 C39 -104.6(5) . . . . ?
C44 C37 C38 RH1 102.4(6) . . . . ?
C37 C38 C39 C40 92.5(7) . . . . ?
RH1 C38 C39 C40 11.5(7) . . . . ?
C38 C39 C40 C41 -30.3(7) . . . . ?
C39 C40 C41 C42 -46.7(7) . . . . ?
C39 C40 C41 RH1 34.7(5) . . . . ?
C40 C41 C42 C43 -3.5(8) . . . . ?
RH1 C41 C42 C43 -105.0(5) . . . . ?
C40 C41 C42 RH1 101.5(5) . . . . ?
C41 C42 C43 C44 94.8(7) . . . . ?
RH1 C42 C43 C44 15.1(7) . . . . ?
C38 C37 C44 C43 -46.7(9) . . . . ?
RH1 C37 C44 C43 34.3(7) . . . . ?
C42 C43 C44 C37 -32.1(8) . . . . ?
C52 C45 C46 C47 1.8(9) . . . . ?
RH2 C45 C46 C47 -102.8(6) . . . . ?
C52 C45 C46 RH2 104.6(5) . . . . ?
C45 C46 C47 C48 47.7(10) . . . . ?
RH2 C46 C47 C48 -34.6(9) . . . . ?
C46 C47 C48 C49 30.1(11) . . . . ?
C47 C48 C49 C50 -92.6(10) . . . . ?
C47 C48 C49 RH2 -11.9(10) . . . . ?
C48 C49 C50 C51 2.1(10) . . . . ?
RH2 C49 C50 C51 -102.5(6) . . . . ?
C48 C49 C50 RH2 104.7(6) . . . . ?
C49 C50 C51 C52 46.6(10) . . . . ?
RH2 C50 C51 C52 -35.1(9) . . . . ?
C46 C45 C52 C51 -93.1(9) . . . . ?
RH2 C45 C52 C51 -12.4(9) . . . . ?
C50 C51 C52 C45 30.9(11) . . . . ?
C60 C53 C54 C55 -2.0(7) . . . . ?
RH3 C53 C54 C55 -104.6(4) . . . . ?
C60 C53 C54 RH3 102.6(5) . . . . ?
C53 C54 C55 C56 96.2(6) . . . . ?
RH3 C54 C55 C56 17.2(5) . . . . ?
C54 C55 C56 C57 -34.5(6) . . . . ?
C55 C56 C57 C58 -45.6(7) . . . . ?
C55 C56 C57 RH3 35.8(5) . . . . ?
C56 C57 C58 C59 -1.6(8) . . . . ?
RH3 C57 C58 C59 -104.2(5) . . . . ?
C56 C57 C58 RH3 102.6(5) . . . . ?
C57 C58 C59 C60 90.3(6) . . . . ?
RH3 C58 C59 C60 9.8(6) . . . . ?
C54 C53 C60 C59 -49.3(7) . . . . ?
RH3 C53 C60 C59 32.3(5) . . . . ?
C58 C59 C60 C53 -27.6(6) . . . . ?
C63 C61 C62 C63 -0.3(10) 2_877 . . . ?
C61 C62 C63 C61 0.3(10) . . . 2_877 ?
