#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:46:28 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128783.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_7128783
loop_
_publ_author_name
'Navarro, Miquel'
'Miranda-Pizarro, Juan'
'Moreno, Juan J.'
'Navarro-Gilabert, Carlos'
'Fernández, Israel'
'Campos, Jesús'
_publ_section_title
;
 A dicoordinate gold(I)-ethylene complex.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9280
_journal_page_last               9283
_journal_paper_doi               10.1039/d1cc02769g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C94 H90 Au B F24 N P'
_chemical_formula_weight         1928.41
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.011(3)
_cell_angle_beta                 90.297(3)
_cell_angle_gamma                106.613(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2698(12)
_cell_length_b                   19.2125(18)
_cell_length_c                   22.968(2)
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.22
_cell_volume                     5273.8(8)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            136603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'IuS 3.0 Microfocus Source'
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains 6 pentane molecules which have
 been treated as a diffuse contribution to the overall scattering
 without specific atom positions by SQUEEZE/PLATON.'
;
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         26156
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19604
_reflns_number_total             26156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02769g2.cif
_cod_data_source_block           jcm01421a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7128779--7128784.cif.'
_cod_database_code               7128783
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24380(2) 0.41465(2) 0.77603(2) 0.04136(6) Uani 1 1 d . . . . .
P1 P 0.18988(7) 0.51973(5) 0.81473(4) 0.03083(18) Uani 1 1 d . . . . .
N1 N 0.2908(3) 0.31621(19) 0.73990(16) 0.0419(7) Uani 1 1 d . . . . .
B1 B 0.5491(3) 0.0070(2) 0.7076(2) 0.0370(9) Uani 1 1 d . . . . .
C1 C 0.2892(3) 0.6058(2) 0.86632(16) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.2604(3) 0.6534(2) 0.91868(17) 0.0360(8) Uani 1 1 d . . . . .
H2 H 0.1906 0.6377 0.9295 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3303(3) 0.7237(2) 0.95608(17) 0.0373(8) Uani 1 1 d . . . . .
C4 C 0.4313(3) 0.7442(2) 0.93894(19) 0.0436(9) Uani 1 1 d . . . . .
H4 H 0.4807 0.7920 0.9631 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4620(3) 0.6968(2) 0.8875(2) 0.0437(9) Uani 1 1 d . . . . .
H5 H 0.5326 0.7123 0.8779 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3923(3) 0.6270(2) 0.84943(17) 0.0341(7) Uani 1 1 d . . . . .
C7 C 0.4268(3) 0.5792(2) 0.79223(18) 0.0383(8) Uani 1 1 d . . . . .
C8 C 0.4064(4) 0.5865(3) 0.7358(2) 0.0507(10) Uani 1 1 d . . . . .
H8 H 0.3712 0.6222 0.7333 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4375(5) 0.5414(3) 0.6828(2) 0.0619(13) Uani 1 1 d . . . . .
H9 H 0.4229 0.5467 0.6442 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4894(4) 0.4887(3) 0.6845(2) 0.0576(12) Uani 1 1 d . . . . .
C11 C 0.5093(4) 0.4829(3) 0.7413(2) 0.0542(11) Uani 1 1 d . . . . .
H11 H 0.5448 0.4474 0.7440 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4790(3) 0.5274(3) 0.7947(2) 0.0465(9) Uani 1 1 d . . . . .
H12 H 0.4943 0.5223 0.8333 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2925(4) 0.7771(2) 1.01109(19) 0.0484(10) Uani 1 1 d . . . . .
C14 C 0.2259(9) 0.7288(4) 1.0460(4) 0.143(5) Uani 1 1 d . . . . .
H14A H 0.1968 0.7616 1.0793 0.214 Uiso 1 1 calc R U . . .
H14B H 0.2701 0.7061 1.0638 0.214 Uiso 1 1 calc R U . . .
H14C H 0.1679 0.6874 1.0174 0.214 Uiso 1 1 calc R U . . .
C15 C 0.2319(8) 0.8182(5) 0.9869(3) 0.123(4) Uani 1 1 d . . . . .
H15A H 0.1681 0.7806 0.9608 0.184 Uiso 1 1 calc R U . . .
H15B H 0.2761 0.8456 0.9623 0.184 Uiso 1 1 calc R U . . .
H15C H 0.2117 0.8554 1.0217 0.184 Uiso 1 1 calc R U . . .
C16 C 0.3836(5) 0.8351(4) 1.0575(3) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.3560 0.8648 1.0936 0.137 Uiso 1 1 calc R U . . .
H16B H 0.4276 0.8702 1.0384 0.137 Uiso 1 1 calc R U . . .
H16C H 0.4264 0.8078 1.0708 0.137 Uiso 1 1 calc R U . . .
C17 C 0.5209(7) 0.4385(4) 0.6253(3) 0.089(2) Uani 1 1 d . U . . .
C18 C 0.5170(13) 0.4643(7) 0.5730(4) 0.196(6) Uani 1 1 d . U . . .
H18A H 0.5548 0.4385 0.5406 0.294 Uiso 1 1 calc R U . . .
H18B H 0.5504 0.5204 0.5864 0.294 Uiso 1 1 calc R U . . .
H18C H 0.4431 0.4517 0.5568 0.294 Uiso 1 1 calc R U . . .
C19 C 0.4762(11) 0.3572(5) 0.6161(4) 0.160(4) Uani 1 1 d . U . . .
H19A H 0.4129 0.3354 0.5860 0.239 Uiso 1 1 calc R U . . .
H19B H 0.4569 0.3508 0.6556 0.239 Uiso 1 1 calc R U . . .
H19C H 0.5283 0.3304 0.6003 0.239 Uiso 1 1 calc R U . . .
C20 C 0.6392(10) 0.4432(8) 0.6357(5) 0.176(5) Uani 1 1 d . U . . .
H20A H 0.6537 0.4400 0.6764 0.264 Uiso 1 1 calc R U . . .
H20B H 0.6846 0.4924 0.6336 0.264 Uiso 1 1 calc R U . . .
H20C H 0.6538 0.4003 0.6034 0.264 Uiso 1 1 calc R U . . .
C21 C 0.1500(3) 0.5534(2) 0.75547(17) 0.0367(8) Uani 1 1 d . . . . .
C22 C 0.1672(3) 0.6327(2) 0.76995(18) 0.0391(8) Uani 1 1 d . . . . .
H22 H 0.1933 0.6658 0.8113 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1482(4) 0.6658(2) 0.7273(2) 0.0477(10) Uani 1 1 d . . . . .
C24 C 0.1166(5) 0.6156(3) 0.6666(2) 0.0667(15) Uani 1 1 d . . . . .
H24 H 0.1079 0.6358 0.6349 0.080 Uiso 1 1 calc R U . . .
C25 C 0.0975(5) 0.5366(3) 0.6515(2) 0.0658(15) Uani 1 1 d . . . . .
H25 H 0.0748 0.5040 0.6097 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1102(3) 0.5037(2) 0.69481(18) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.0813(3) 0.4179(2) 0.67686(18) 0.0414(9) Uani 1 1 d . . . . .
C28 C 0.0028(3) 0.3786(2) 0.7044(2) 0.0473(10) Uani 1 1 d . . . . .
H28 H -0.0310 0.4069 0.7357 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0272(3) 0.2992(2) 0.6871(2) 0.0469(10) Uani 1 1 d . . . . .
H29 H -0.0801 0.2742 0.7076 0.056 Uiso 1 1 calc R U . . .
C30 C 0.0176(3) 0.2543(2) 0.64047(19) 0.0426(9) Uani 1 1 d . . . . .
C31 C 0.0960(3) 0.2944(2) 0.6127(2) 0.0462(10) Uani 1 1 d . . . . .
H31 H 0.1296 0.2662 0.5812 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1261(4) 0.3746(2) 0.6302(2) 0.0489(10) Uani 1 1 d . . . . .
H32 H 0.1783 0.3999 0.6096 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1652(4) 0.7525(3) 0.7483(2) 0.0579(12) Uani 1 1 d . . . . .
C34 C 0.0872(5) 0.7711(3) 0.7950(3) 0.0820(18) Uani 1 1 d . . . . .
H34A H 0.0959 0.8266 0.8088 0.123 Uiso 1 1 calc R U . . .
H34B H 0.1008 0.7565 0.8307 0.123 Uiso 1 1 calc R U . . .
H34C H 0.0149 0.7421 0.7755 0.123 Uiso 1 1 calc R U . . .
C35 C 0.1488(7) 0.7789(4) 0.6941(3) 0.101(3) Uani 1 1 d . . . . .
H35A H 0.1520 0.8335 0.7098 0.152 Uiso 1 1 calc R U . . .
H35B H 0.0795 0.7478 0.6708 0.152 Uiso 1 1 calc R U . . .
H35C H 0.2044 0.7723 0.6667 0.152 Uiso 1 1 calc R U . . .
C36 C 0.2784(5) 0.7964(3) 0.7800(3) 0.0727(16) Uani 1 1 d . . . . .
H36A H 0.3288 0.7770 0.7533 0.109 Uiso 1 1 calc R U . . .
H36B H 0.2857 0.7884 0.8197 0.109 Uiso 1 1 calc R U . . .
H36C H 0.2928 0.8516 0.7873 0.109 Uiso 1 1 calc R U . . .
C37 C -0.0178(3) 0.1660(2) 0.6205(2) 0.0493(10) Uani 1 1 d . . . . .
C38 C 0.0018(11) 0.1412(6) 0.6748(6) 0.079(4) Uani 0.531(10) 1 d . . P A 1
H38A H -0.0308 0.0853 0.6635 0.119 Uiso 0.531(10) 1 calc R U P A 1
H38B H -0.0294 0.1680 0.7106 0.119 Uiso 0.531(10) 1 calc R U P A 1
H38C H 0.0781 0.1542 0.6855 0.119 Uiso 0.531(10) 1 calc R U P A 1
C39 C 0.0368(9) 0.1271(5) 0.5681(5) 0.067(3) Uani 0.531(10) 1 d . . P A 1
H39A H 0.0270 0.1431 0.5326 0.101 Uiso 0.531(10) 1 calc R U P A 1
H39B H 0.0063 0.0709 0.5561 0.101 Uiso 0.531(10) 1 calc R U P A 1
H39C H 0.1125 0.1420 0.5814 0.101 Uiso 0.531(10) 1 calc R U P A 1
C40 C -0.1380(8) 0.1374(6) 0.5989(7) 0.081(5) Uani 0.531(10) 1 d . . P A 1
H40A H -0.1508 0.1560 0.5654 0.122 Uiso 0.531(10) 1 calc R U P A 1
H40B H -0.1763 0.1574 0.6337 0.122 Uiso 0.531(10) 1 calc R U P A 1
H40C H -0.1629 0.0808 0.5838 0.122 Uiso 0.531(10) 1 calc R U P A 1
C38B C -0.0506(15) 0.1342(7) 0.5493(6) 0.092(6) Uani 0.469(10) 1 d . . P A 2
H38D H -0.0911 0.0793 0.5365 0.138 Uiso 0.469(10) 1 calc R U P A 2
H38E H 0.0129 0.1405 0.5276 0.138 Uiso 0.469(10) 1 calc R U P A 2
H38F H -0.0944 0.1629 0.5391 0.138 Uiso 0.469(10) 1 calc R U P A 2
C39B C -0.1064(10) 0.1331(6) 0.6532(7) 0.067(4) Uani 0.469(10) 1 d . . P A 2
H39D H -0.0832 0.1509 0.6976 0.101 Uiso 0.469(10) 1 calc R U P A 2
H39E H -0.1269 0.0765 0.6365 0.101 Uiso 0.469(10) 1 calc R U P A 2
H39F H -0.1671 0.1503 0.6470 0.101 Uiso 0.469(10) 1 calc R U P A 2
C40B C 0.0795(10) 0.1411(7) 0.6321(8) 0.082(5) Uani 0.469(10) 1 d . . P A 2
H40D H 0.0958 0.1538 0.6767 0.122 Uiso 0.469(10) 1 calc R U P A 2
H40E H 0.1404 0.1684 0.6157 0.122 Uiso 0.469(10) 1 calc R U P A 2
H40F H 0.0637 0.0852 0.6112 0.122 Uiso 0.469(10) 1 calc R U P A 2
C41 C 0.0768(3) 0.5040(2) 0.85914(16) 0.0324(7) Uani 1 1 d . . . . .
C42 C -0.0007(3) 0.5378(2) 0.85348(18) 0.0364(8) Uani 1 1 d . . . . .
H42 H 0.0095 0.5703 0.8291 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0933(3) 0.5255(2) 0.88269(19) 0.0432(9) Uani 1 1 d . . . . .
C44 C -0.1063(3) 0.4768(3) 0.9158(2) 0.0538(11) Uani 1 1 d . . . . .
H44 H -0.1692 0.4659 0.9351 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0289(4) 0.4423(3) 0.9219(2) 0.0515(11) Uani 1 1 d . . . . .
H45 H -0.0407 0.4089 0.9455 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0637(3) 0.4553(2) 0.89471(18) 0.0370(8) Uani 1 1 d . . . . .
C47 C 0.1453(3) 0.4197(2) 0.90417(18) 0.0383(8) Uani 1 1 d . . . . .
C48 C 0.2471(3) 0.4635(2) 0.92976(19) 0.0423(9) Uani 1 1 d . . . . .
H48 H 0.2663 0.5182 0.9418 0.051 Uiso 1 1 calc R U . . .
C49 C 0.3220(3) 0.4292(2) 0.9382(2) 0.0453(9) Uani 1 1 d . . . . .
H49 H 0.3914 0.4611 0.9560 0.054 Uiso 1 1 calc R U . . .
C51 C 0.1959(4) 0.3061(3) 0.8957(2) 0.0551(11) Uani 1 1 d . . . . .
H51 H 0.1769 0.2514 0.8835 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1202(3) 0.3395(3) 0.8874(2) 0.0489(10) Uani 1 1 d . . . . .
H52 H 0.0505 0.3077 0.8701 0.059 Uiso 1 1 calc R U . . .
C53 C -0.1724(4) 0.5680(3) 0.8764(3) 0.0586(12) Uani 1 1 d . . . . .
C54 C -0.1266(5) 0.6520(4) 0.9195(5) 0.118(3) Uani 1 1 d . . . . .
H54A H -0.1284 0.6541 0.9627 0.177 Uiso 1 1 calc R U . . .
H54B H -0.1687 0.6830 0.9115 0.177 Uiso 1 1 calc R U . . .
H54C H -0.0532 0.6726 0.9119 0.177 Uiso 1 1 calc R U . . .
C55 C -0.1916(5) 0.5637(5) 0.8092(3) 0.088(2) Uani 1 1 d . . . . .
H55A H -0.1260 0.5914 0.7968 0.132 Uiso 1 1 calc R U . . .
H55B H -0.2467 0.5873 0.8059 0.132 Uiso 1 1 calc R U . . .
H55C H -0.2143 0.5095 0.7820 0.132 Uiso 1 1 calc R U . . .
C56 C -0.2795(4) 0.5330(4) 0.8954(3) 0.0719(16) Uani 1 1 d . . . . .
H56A H -0.3067 0.4780 0.8705 0.108 Uiso 1 1 calc R U . . .
H56B H -0.3290 0.5597 0.8888 0.108 Uiso 1 1 calc R U . . .
H56C H -0.2716 0.5387 0.9394 0.108 Uiso 1 1 calc R U . . .
C57 C 0.3803(4) 0.3099(3) 0.9307(3) 0.0587(12) Uani 1 1 d . . . . .
C58 C 0.4865(4) 0.3685(4) 0.9631(4) 0.089(2) Uani 1 1 d . . . . .
H58A H 0.5370 0.3411 0.9664 0.134 Uiso 1 1 calc R U . . .
H58B H 0.4766 0.3997 1.0047 0.134 Uiso 1 1 calc R U . . .
H58C H 0.5138 0.4023 0.9391 0.134 Uiso 1 1 calc R U . . .
C59 C 0.3967(5) 0.2585(4) 0.8670(3) 0.0737(16) Uani 1 1 d . . . . .
H59A H 0.4494 0.2335 0.8719 0.111 Uiso 1 1 calc R U . . .
H59B H 0.4217 0.2903 0.8410 0.111 Uiso 1 1 calc R U . . .
H59C H 0.3296 0.2190 0.8472 0.111 Uiso 1 1 calc R U . . .
C60 C 0.3364(5) 0.2606(3) 0.9712(2) 0.0627(13) Uani 1 1 d . . . . .
H60A H 0.2651 0.2264 0.9534 0.094 Uiso 1 1 calc R U . . .
H60B H 0.3336 0.2945 1.0132 0.094 Uiso 1 1 calc R U . . .
H60C H 0.3826 0.2294 0.9728 0.094 Uiso 1 1 calc R U . . .
C61 C 0.3141(4) 0.2637(3) 0.7187(2) 0.0560(12) Uani 1 1 d . . . . .
C62 C 0.3449(5) 0.1933(3) 0.6914(3) 0.085(2) Uani 1 1 d . . . . .
H62A H 0.4074 0.2047 0.6695 0.127 Uiso 1 1 calc R U . . .
H62B H 0.2864 0.1533 0.6621 0.127 Uiso 1 1 calc R U . . .
H62C H 0.3614 0.1749 0.7242 0.127 Uiso 1 1 calc R U . . .
C50 C 0.2988(3) 0.3495(3) 0.9213(2) 0.0484(10) Uani 1 1 d . . . . .
C100 C 0.5880(3) 0.0842(2) 0.68831(18) 0.0373(8) Uani 1 1 d . . . . .
C101 C 0.5768(3) 0.0817(2) 0.62728(19) 0.0413(9) Uani 1 1 d . . . . .
H101 H 0.5511 0.0329 0.5953 0.050 Uiso 1 1 calc R U . . .
C102 C 0.6020(4) 0.1484(3) 0.6115(2) 0.0470(10) Uani 1 1 d . . . . .
C103 C 0.6392(4) 0.2204(3) 0.6567(2) 0.0480(10) Uani 1 1 d . . . . .
H103 H 0.6569 0.2660 0.6462 0.058 Uiso 1 1 calc R U . . .
C104 C 0.6500(4) 0.2245(2) 0.7176(2) 0.0465(10) Uani 1 1 d . . . . .
C105 C 0.6248(3) 0.1583(2) 0.73329(19) 0.0402(8) Uani 1 1 d . . . . .
H105 H 0.6327 0.1631 0.7757 0.048 Uiso 1 1 calc R U . . .
C106 C 0.5843(5) 0.1414(4) 0.5457(3) 0.0718(15) Uani 1 1 d . . . . .
C107 C 0.6878(5) 0.3016(3) 0.7668(3) 0.0652(14) Uani 1 1 d . . . . .
C108 C 0.4247(3) -0.0001(2) 0.7195(2) 0.0412(9) Uani 1 1 d . . . . .
C109 C 0.3487(3) -0.0245(2) 0.6692(2) 0.0488(10) Uani 1 1 d . . . . .
H109 H 0.3688 -0.0413 0.6286 0.059 Uiso 1 1 calc R U . . .
C110 C 0.2447(4) -0.0250(3) 0.6762(3) 0.0604(13) Uani 1 1 d . . . . .
C111 C 0.2114(4) -0.0025(3) 0.7335(3) 0.0674(16) Uani 1 1 d . . . . .
H111 H 0.1401 -0.0030 0.7380 0.081 Uiso 1 1 calc R U . . .
C112 C 0.2832(4) 0.0208(2) 0.7845(3) 0.0609(14) Uani 1 1 d . . . . .
C113 C 0.3894(4) 0.0236(2) 0.7776(2) 0.0507(11) Uani 1 1 d . . . . .
H113 H 0.4384 0.0421 0.8136 0.061 Uiso 1 1 calc R U . . .
C114 C 0.1697(5) -0.0504(4) 0.6187(4) 0.086(2) Uani 1 1 d . . . . .
C115 C 0.2482(6) 0.0408(4) 0.8481(4) 0.097(3) Uani 1 1 d . . . . .
C116 C 0.6218(3) 0.0113(2) 0.76745(18) 0.0376(8) Uani 1 1 d . . . . .
C117 C 0.5834(4) -0.0312(2) 0.8061(2) 0.0449(9) Uani 1 1 d . . . . .
H117 H 0.5107 -0.0605 0.7998 0.054 Uiso 1 1 calc R U . . .
C118 C 0.6478(4) -0.0321(3) 0.8531(2) 0.0522(11) Uani 1 1 d . . . . .
C119 C 0.7536(4) 0.0079(3) 0.8638(2) 0.0538(11) Uani 1 1 d . . . . .
H119 H 0.7970 0.0069 0.8963 0.065 Uiso 1 1 calc R U . . .
C120 C 0.7957(3) 0.0501(3) 0.8258(2) 0.0493(10) Uani 1 1 d . . . . .
C121 C 0.7300(3) 0.0519(2) 0.77860(19) 0.0434(9) Uani 1 1 d . . . . .
H121 H 0.7599 0.0814 0.7534 0.052 Uiso 1 1 calc R U . . .
C122 C 0.6008(6) -0.0766(4) 0.8934(3) 0.0793(18) Uani 1 1 d . . . . .
C123 C 0.9098(4) 0.0940(5) 0.8348(3) 0.0746(17) Uani 1 1 d . . . . .
C124 C 0.5584(3) -0.0710(2) 0.65355(17) 0.0364(8) Uani 1 1 d . . . . .
C125 C 0.4895(3) -0.1442(2) 0.64523(18) 0.0398(8) Uani 1 1 d . . . . .
H125 H 0.4301 -0.1486 0.6683 0.048 Uiso 1 1 calc R U . . .
C126 C 0.5043(4) -0.2114(2) 0.60441(19) 0.0452(9) Uani 1 1 d . . . . .
C127 C 0.5881(4) -0.2073(3) 0.5702(2) 0.0508(10) Uani 1 1 d . . . . .
H127 H 0.5982 -0.2530 0.5422 0.061 Uiso 1 1 calc R U . . .
C128 C 0.6579(4) -0.1360(3) 0.5769(2) 0.0507(10) Uani 1 1 d . . . . .
C129 C 0.6431(3) -0.0690(2) 0.6182(2) 0.0437(9) Uani 1 1 d . . . . .
H129 H 0.6926 -0.0205 0.6223 0.052 Uiso 1 1 calc R U . . .
C130 C 0.4266(5) -0.2877(3) 0.5972(3) 0.0677(15) Uani 1 1 d . . . . .
C131 C 0.7480(6) -0.1308(4) 0.5398(3) 0.0793(19) Uani 1 1 d . . . . .
F1 F 0.6143(7) 0.2036(3) 0.5344(2) 0.188(4) Uani 1 1 d . . . . .
F2 F 0.4888(5) 0.1112(6) 0.5225(3) 0.215(4) Uani 1 1 d . . . . .
F3 F 0.6217(7) 0.0940(4) 0.5090(2) 0.176(3) Uani 1 1 d . . . . .
F4 F 0.7496(4) 0.3547(2) 0.7518(2) 0.1248(19) Uani 1 1 d . . . . .
F5 F 0.6107(5) 0.3295(3) 0.7833(4) 0.215(5) Uani 1 1 d . . . . .
F6 F 0.7249(10) 0.3030(2) 0.8152(3) 0.287(7) Uani 1 1 d . . . . .
F7 F 0.1839(6) -0.0198(3) 0.8573(3) 0.189(4) Uani 1 1 d . . . . .
F8 F 0.1893(3) 0.0900(3) 0.8552(2) 0.129(2) Uani 1 1 d . . . . .
F9 F 0.3260(4) 0.0776(3) 0.8930(2) 0.1012(13) Uani 1 1 d . . . . .
F10 F 0.1607(5) -0.1199(3) 0.5828(3) 0.169(3) Uani 1 1 d . . . . .
F11 F 0.1974(5) -0.0088(4) 0.5843(3) 0.164(3) Uani 1 1 d . . . . .
F12 F 0.0745(4) -0.0526(5) 0.6288(3) 0.191(3) Uani 1 1 d . . . . .
F13 F 0.6550(6) -0.1093(7) 0.9107(5) 0.250(6) Uani 1 1 d . . . . .
F14 F 0.5155(5) -0.1250(6) 0.8748(4) 0.245(6) Uani 1 1 d . . . . .
F15 F 0.5767(14) -0.0400(5) 0.9409(5) 0.329(9) Uani 1 1 d . . . . .
F16 F 0.9271(3) 0.1643(3) 0.8319(3) 0.1311(19) Uani 1 1 d . . . . .
F17 F 0.9607(3) 0.0653(4) 0.7886(3) 0.145(2) Uani 1 1 d . . . . .
F18 F 0.9591(3) 0.1026(4) 0.8856(3) 0.175(3) Uani 1 1 d . . . . .
F19 F 0.4674(5) -0.3457(2) 0.5781(3) 0.144(2) Uani 1 1 d . . . . .
F20 F 0.3499(6) -0.3069(4) 0.5592(4) 0.239(5) Uani 1 1 d . . . . .
F21 F 0.3926(5) -0.2952(2) 0.6479(2) 0.134(2) Uani 1 1 d . . . . .
F22 F 0.7385(7) -0.1032(9) 0.4986(5) 0.281(7) Uani 1 1 d . . . . .
F23 F 0.7646(6) -0.1909(3) 0.5099(5) 0.244(5) Uani 1 1 d . . . . .
F24 F 0.8312(5) -0.0808(4) 0.5640(4) 0.215(5) 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 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 P1 178.96(10) . . ?
C21 P1 C1 102.81(17) . . ?
C21 P1 C41 105.95(18) . . ?
C1 P1 C41 105.21(16) . . ?
C21 P1 Au1 113.31(12) . . ?
C1 P1 Au1 115.54(12) . . ?
C41 P1 Au1 112.98(12) . . ?
C61 N1 Au1 177.4(4) . . ?
C100 B1 C124 113.2(3) . . ?
C100 B1 C116 113.4(3) . . ?
C124 B1 C116 102.7(3) . . ?
C100 B1 C108 103.2(3) . . ?
C124 B1 C108 111.0(3) . . ?
C116 B1 C108 113.6(3) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 P1 120.0(3) . . ?
C6 C1 P1 119.4(3) . . ?
C1 C2 C3 122.3(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C13 122.5(4) . . ?
C2 C3 C13 120.4(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.0(4) . . ?
C5 C6 C7 120.3(3) . . ?
C1 C6 C7 122.7(3) . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 C6 121.0(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 117.2(4) . . ?
C11 C10 C17 121.9(5) . . ?
C9 C10 C17 120.9(5) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120.4(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C15 C13 C16 109.9(5) . . ?
C15 C13 C14 112.2(7) . . ?
C16 C13 C14 105.5(6) . . ?
C15 C13 C3 108.5(4) . . ?
C16 C13 C3 112.0(4) . . ?
C14 C13 C3 108.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 118.8(9) . . ?
C19 C17 C10 111.5(6) . . ?
C18 C17 C10 114.1(6) . . ?
C19 C17 C20 97.1(9) . . ?
C18 C17 C20 103.7(9) . . ?
C10 C17 C20 109.4(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P1 118.4(3) . . ?
C26 C21 P1 122.6(3) . . ?
C23 C22 C21 123.6(4) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C22 C23 C24 115.9(4) . . ?
C22 C23 C33 119.5(4) . . ?
C24 C23 C33 124.6(4) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 122.5(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 117.6(4) . . ?
C25 C26 C27 120.1(4) . . ?
C21 C26 C27 122.2(4) . . ?
C32 C27 C28 117.6(4) . . ?
C32 C27 C26 121.9(4) . . ?
C28 C27 C26 120.3(4) . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 122.1(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 116.3(4) . . ?
C29 C30 C37 121.8(4) . . ?
C31 C30 C37 122.0(4) . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C27 C32 C31 121.2(4) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C23 C33 C34 107.8(4) . . ?
C23 C33 C35 111.8(4) . . ?
C34 C33 C35 110.0(6) . . ?
C23 C33 C36 109.9(4) . . ?
C34 C33 C36 108.9(5) . . ?
C35 C33 C36 108.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 107.6(8) . . ?
C39B C37 C30 114.4(6) . . ?
C39 C37 C30 114.4(5) . . ?
C38 C37 C30 110.1(5) . . ?
C39B C37 C40B 109.6(9) . . ?
C30 C37 C40B 107.8(5) . . ?
C39 C37 C40 107.9(7) . . ?
C38 C37 C40 109.7(8) . . ?
C30 C37 C40 107.1(5) . . ?
C39B C37 C38B 110.3(9) . . ?
C30 C37 C38B 106.9(6) . . ?
C40B C37 C38B 107.6(10) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 C46 120.3(3) . . ?
C42 C41 P1 117.7(3) . . ?
C46 C41 P1 121.9(3) . . ?
C41 C42 C43 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 117.1(4) . . ?
C44 C43 C53 124.2(4) . . ?
C42 C43 C53 118.6(4) . . ?
C43 C44 C45 121.4(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C41 117.0(4) . . ?
C45 C46 C47 120.3(4) . . ?
C41 C46 C47 122.7(3) . . ?
C48 C47 C52 117.6(4) . . ?
C48 C47 C46 122.1(4) . . ?
C52 C47 C46 120.3(4) . . ?
C47 C48 C49 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 122.1(4) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C52 C51 C50 122.3(4) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C47 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C56 C53 C54 108.8(5) . . ?
C56 C53 C55 106.9(5) . . ?
C54 C53 C55 111.0(6) . . ?
C56 C53 C43 111.6(5) . . ?
C54 C53 C43 107.2(4) . . ?
C55 C53 C43 111.3(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 109.4(5) . . ?
C58 C57 C60 108.4(5) . . ?
C59 C57 C60 110.3(4) . . ?
C58 C57 C50 112.0(4) . . ?
C59 C57 C50 108.2(4) . . ?
C60 C57 C50 108.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 179.0(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C51 C50 C49 116.3(4) . . ?
C51 C50 C57 120.6(4) . . ?
C49 C50 C57 123.1(4) . . ?
C101 C100 C105 115.8(4) . . ?
C101 C100 B1 122.5(3) . . ?
C105 C100 B1 121.5(4) . . ?
C100 C101 C102 122.3(4) . . ?
C100 C101 H101 118.8 . . ?
C102 C101 H101 118.8 . . ?
C103 C102 C101 120.5(4) . . ?
C103 C102 C106 120.2(4) . . ?
C101 C102 C106 119.2(4) . . ?
C102 C103 C104 118.4(4) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C103 C104 C105 121.1(4) . . ?
C103 C104 C107 118.9(4) . . ?
C105 C104 C107 120.0(4) . . ?
C104 C105 C100 121.9(4) . . ?
C104 C105 H105 119.0 . . ?
C100 C105 H105 119.0 . . ?
F3 C106 F1 107.9(7) . . ?
F3 C106 F2 98.0(7) . . ?
F1 C106 F2 104.7(7) . . ?
F3 C106 C102 114.2(5) . . ?
F1 C106 C102 115.7(5) . . ?
F2 C106 C102 114.4(6) . . ?
F6 C107 F4 108.2(7) . . ?
F6 C107 F5 102.2(8) . . ?
F4 C107 F5 101.3(6) . . ?
F6 C107 C104 115.9(5) . . ?
F4 C107 C104 116.2(5) . . ?
F5 C107 C104 111.1(5) . . ?
C109 C108 C113 115.5(4) . . ?
C109 C108 B1 119.6(4) . . ?
C113 C108 B1 124.6(4) . . ?
C110 C109 C108 122.5(5) . . ?
C110 C109 H109 118.8 . . ?
C108 C109 H109 118.8 . . ?
C111 C110 C109 121.1(5) . . ?
C111 C110 C114 120.8(5) . . ?
C109 C110 C114 118.2(6) . . ?
C110 C111 C112 118.5(5) . . ?
C110 C111 H111 120.7 . . ?
C112 C111 H111 120.7 . . ?
C111 C112 C113 120.5(5) . . ?
C111 C112 C115 120.2(5) . . ?
C113 C112 C115 119.3(6) . . ?
C108 C113 C112 121.8(5) . . ?
C108 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
F12 C114 F11 106.5(7) . . ?
F12 C114 F10 103.5(7) . . ?
F11 C114 F10 104.7(8) . . ?
F12 C114 C110 114.4(7) . . ?
F11 C114 C110 113.9(6) . . ?
F10 C114 C110 112.8(5) . . ?
F7 C115 F9 111.3(9) . . ?
F7 C115 F8 103.9(6) . . ?
F9 C115 F8 104.3(5) . . ?
F7 C115 C112 111.9(5) . . ?
F9 C115 C112 114.3(5) . . ?
F8 C115 C112 110.3(7) . . ?
C117 C116 C121 115.9(4) . . ?
C117 C116 B1 122.7(4) . . ?
C121 C116 B1 121.1(4) . . ?
C118 C117 C116 122.0(4) . . ?
C118 C117 H117 119.0 . . ?
C116 C117 H117 119.0 . . ?
C119 C118 C117 121.7(4) . . ?
C119 C118 C122 119.3(5) . . ?
C117 C118 C122 119.0(5) . . ?
C118 C119 C120 118.3(4) . . ?
C118 C119 H119 120.9 . . ?
C120 C119 H119 120.9 . . ?
C119 C120 C121 120.1(4) . . ?
C119 C120 C123 120.8(4) . . ?
C121 C120 C123 119.1(4) . . ?
C116 C121 C120 122.0(4) . . ?
C116 C121 H121 119.0 . . ?
C120 C121 H121 119.0 . . ?
F15 C122 F14 97.3(10) . . ?
F15 C122 F13 102.5(9) . . ?
F14 C122 F13 104.8(8) . . ?
F15 C122 C118 115.2(6) . . ?
F14 C122 C118 117.4(6) . . ?
F13 C122 C118 116.9(7) . . ?
F18 C123 F17 109.2(6) . . ?
F18 C123 F16 106.4(7) . . ?
F17 C123 F16 99.6(6) . . ?
F18 C123 C120 115.0(5) . . ?
F17 C123 C120 112.6(6) . . ?
F16 C123 C120 112.8(5) . . ?
C129 C124 C125 115.6(4) . . ?
C129 C124 B1 121.6(3) . . ?
C125 C124 B1 122.3(3) . . ?
C124 C125 C126 122.5(4) . . ?
C124 C125 H125 118.8 . . ?
C126 C125 H125 118.8 . . ?
C127 C126 C125 120.4(4) . . ?
C127 C126 C130 120.1(4) . . ?
C125 C126 C130 119.5(4) . . ?
C126 C127 C128 119.0(4) . . ?
C126 C127 H127 120.5 . . ?
C128 C127 H127 120.5 . . ?
C127 C128 C129 120.4(4) . . ?
C127 C128 C131 119.5(4) . . ?
C129 C128 C131 120.1(4) . . ?
C124 C129 C128 122.2(4) . . ?
C124 C129 H129 118.9 . . ?
C128 C129 H129 118.9 . . ?
F20 C130 F21 108.2(7) . . ?
F20 C130 F19 104.0(6) . . ?
F21 C130 F19 100.7(5) . . ?
F20 C130 C126 114.5(5) . . ?
F21 C130 C126 114.9(4) . . ?
F19 C130 C126 113.1(5) . . ?
F23 C131 F24 110.3(8) . . ?
F23 C131 F22 101.5(9) . . ?
F24 C131 F22 93.1(8) . . ?
F23 C131 C128 117.5(6) . . ?
F24 C131 C128 117.7(6) . . ?
F22 C131 C128 113.0(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 N1 2.077(3) . ?
Au1 P1 2.2453(9) . ?
P1 C21 1.820(4) . ?
P1 C1 1.827(4) . ?
P1 C41 1.828(4) . ?
N1 C61 1.099(6) . ?
B1 C100 1.628(6) . ?
B1 C124 1.642(6) . ?
B1 C116 1.642(6) . ?
B1 C108 1.649(6) . ?
C1 C2 1.384(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 C13 1.535(5) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.496(5) . ?
C7 C12 1.380(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(7) . ?
C10 C17 1.528(7) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.491(8) . ?
C13 C16 1.511(7) . ?
C13 C14 1.521(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.444(12) . ?
C17 C18 1.448(12) . ?
C17 C20 1.559(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.399(5) . ?
C21 C26 1.403(5) . ?
C22 C23 1.386(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 C33 1.522(6) . ?
C24 C25 1.388(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.493(6) . ?
C27 C32 1.379(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(6) . ?
C30 C37 1.532(6) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.524(8) . ?
C33 C35 1.527(8) . ?
C33 C36 1.536(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39B 1.497(12) . ?
C37 C39 1.505(10) . ?
C37 C38 1.518(13) . ?
C37 C40B 1.548(14) . ?
C37 C40 1.552(11) . ?
C37 C38B 1.559(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.390(5) . ?
C41 C46 1.406(5) . ?
C42 C43 1.401(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(7) . ?
C43 C53 1.535(6) . ?
C44 C45 1.400(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.486(6) . ?
C47 C48 1.377(6) . ?
C47 C52 1.398(6) . ?
C48 C49 1.384(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C51 C52 1.380(6) . ?
C51 C50 1.388(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.521(7) . ?
C53 C54 1.531(8) . ?
C53 C55 1.534(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.531(8) . ?
C57 C59 1.532(8) . ?
C57 C60 1.537(8) . ?
C57 C50 1.541(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.468(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C100 C101 1.393(6) . ?
C100 C105 1.404(5) . ?
C101 C102 1.394(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.379(6) . ?
C102 C106 1.484(7) . ?
C103 C104 1.379(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.384(6) . ?
C104 C107 1.483(6) . ?
C105 H105 0.9500 . ?
C106 F3 1.245(8) . ?
C106 F1 1.260(7) . ?
C106 F2 1.264(8) . ?
C107 F6 1.202(7) . ?
C107 F4 1.260(6) . ?
C107 F5 1.289(8) . ?
C108 C109 1.392(6) . ?
C108 C113 1.394(6) . ?
C109 C110 1.387(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.364(8) . ?
C110 C114 1.504(9) . ?
C111 C112 1.373(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.406(6) . ?
C112 C115 1.497(9) . ?
C113 H113 0.9500 . ?
C114 F12 1.277(8) . ?
C114 F11 1.283(9) . ?
C114 F10 1.291(9) . ?
C115 F7 1.312(8) . ?
C115 F9 1.313(9) . ?
C115 F8 1.364(9) . ?
C116 C117 1.399(6) . ?
C116 C121 1.400(6) . ?
C117 C118 1.381(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.371(7) . ?
C118 C122 1.482(7) . ?
C119 C120 1.391(7) . ?
C119 H119 0.9500 . ?
C120 C121 1.403(6) . ?
C120 C123 1.484(7) . ?
C121 H121 0.9500 . ?
C122 F15 1.191(10) . ?
C122 F14 1.209(8) . ?
C122 F13 1.218(9) . ?
C123 F18 1.274(7) . ?
C123 F17 1.313(8) . ?
C123 F16 1.327(8) . ?
C124 C129 1.389(6) . ?
C124 C125 1.393(5) . ?
C125 C126 1.393(6) . ?
C125 H125 0.9500 . ?
C126 C127 1.363(6) . ?
C126 C130 1.489(7) . ?
C127 C128 1.376(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.395(6) . ?
C128 C131 1.471(7) . ?
C129 H129 0.9500 . ?
C130 F20 1.226(8) . ?
C130 F21 1.286(7) . ?
C130 F19 1.326(7) . ?
C131 F23 1.218(7) . ?
C131 F24 1.220(8) . ?
C131 F22 1.248(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.009 -0.009 1103 281 ' '
2 0.362 0.950 0.913 14 0 ' '
3 0.638 0.050 0.087 13 0 ' '
