An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials.
Stauber, Julia M.; Qian, Elaine Anne; Han, Yanxiao; Rheingold, Arnold L.; Král, Petr; Fujita, Daishi; Spokoyny, Alexander M.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10770

data_4133803
_publ_section_title
;
 An Organometallic Strategy for Assembling Atomically Precise Hybrid
 Nanomaterials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10770
_journal_year                    2019
_chemical_formula_moiety
'C396.2 H514 Au11.17 B12 Cl11.15 N11.15 O12 P11.15, 9.71(F6 Sb)'
_chemical_formula_sum
'C396.2 H514 Au11.17 B12 Cl11.15 F58.26 N11.15 O12 P11.15 Sb9.71'
_chemical_formula_weight         10984.21
_chemical_name_systematic        B12Au12
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-28
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 12:10:17 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5244(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.6445(4)
_cell_length_b                   29.7686(3)
_cell_length_c                   41.2098(6)
_cell_measurement_reflns_used    14909
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.8130
_cell_measurement_theta_min      1.4510
_cell_volume                     55888.9(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.33a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.33a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.33a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.2
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  \w      0.00 180.00   0.50    1.00    --    0.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'SPring-8 BL02B1'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052608000
_diffrn_orient_matrix_UB_12      0.0119516000
_diffrn_orient_matrix_UB_13      -0.0055572000
_diffrn_orient_matrix_UB_21      0.0043582000
_diffrn_orient_matrix_UB_22      0.0052551000
_diffrn_orient_matrix_UB_23      0.0105788000
_diffrn_orient_matrix_UB_31      0.0084034000
_diffrn_orient_matrix_UB_32      -0.0102087000
_diffrn_orient_matrix_UB_33      -0.0010598000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4934
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            335330
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        17.220
_diffrn_reflns_theta_max         17.291
_diffrn_reflns_theta_min         1.458
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.33a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             21536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 29325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.469(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5257
_refine_ls_number_reflns         101864
_refine_ls_number_restraints     7952
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+16.9405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                77021
_reflns_number_total             101864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10770_si_003.cif
_cod_data_source_block           cc_f2of5runs_2_sq
_cod_original_cell_volume        55888.7(11)
_cod_original_formula_sum
'C396.20 H514 Au11.17 B12 Cl11.15 F58.26 N11.15 O12 P11.15 Sb9.71'
_cod_database_code               4133803
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Au11.2B12Br1C389Cl13.1F51N7O11P11.3Sb9
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.723
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     17.29
_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
C0_11 \\sim C1_11: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7_3 \\sim C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C7_5 \\sim C8_5 \\sim C9_5 \\sim C10_5 \\sim C11_5 \\sim C12_5: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C7_8 \\sim C8_8 \\sim C9_8 \\sim C10_8 \\sim C11_8 \\sim C12_8: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N0_8 \\sim C13_8 \\sim C14_8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N0_9 \\sim C13_9 \\sim C14_9: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C7_10 \\sim C8_10 \\sim C9_10 \\sim C10_10 \\sim C11_10 \\sim C12_10: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_11 \\sim C8_11 \\sim C9_11 \\sim C10_11 \\sim C11_11 \\sim C12_11: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C0_7 \\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_4 \\sim C8_4 \\sim C9_4 \\sim C10_4 \\sim C11_4 \\sim C12_4: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
B000_1 \\sim B050_1 \\sim B100_1 \\sim B150_1 \\sim B200_1 \\sim B250_1 \\sim
B300_1 \\sim B350_1 \\sim B400_1 \\sim B450_1 \\sim B500_1 \\sim B550_1: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2 \\sim C12_2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C7_9 \\sim C8_9 \\sim C9_9 \\sim C10_9 \\sim C11_9 \\sim C12_9: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C0_2 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_7 \\sim C8_7 \\sim C9_7 \\sim C10_7 \\sim C11_7 \\sim C12_7: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C0_13 \\sim C1_13 \\sim C2_13 \\sim C3_13 \\sim C4_13 \\sim C5_13 \\sim C6_13:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_13 \\sim C8_13 \\sim C9_13 \\sim C10_13 \\sim C11_13 \\sim C12_13: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C7_6 \\sim C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim C12_6: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C15_7 \\sim C16_7 \\sim C17_7 \\sim C18_7 \\sim C19_7 \\sim C20_7 \\sim C21_7
\\sim C22_7 \\sim C23_7 \\sim C24_7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15_5 \\sim C16_5 \\sim C17_5 \\sim C18_5 \\sim C19_5 \\sim C20_5 \\sim C21_5
\\sim C22_5 \\sim C23_5 \\sim C24_5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15_6 \\sim C16_6 \\sim C17_6 \\sim C18_6 \\sim C19_6 \\sim C20_6 \\sim C21_6
\\sim C22_6 \\sim C23_6 \\sim C24_6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15_10 \\sim C16_10 \\sim C17_10 \\sim C18_10 \\sim C19_10 \\sim C20_10 \\sim
C21_10 \\sim C22_10 \\sim C23_10 \\sim C24_10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C15_13 \\sim C16_13 \\sim C17_13 \\sim C18_13 \\sim C19_13 \\sim C20_13 \\sim
C21_13 \\sim C22_13 \\sim C23_13 \\sim C24_13: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C15_2 \\sim C16_2 \\sim C17_2 \\sim C18_2 \\sim C19_2 \\sim C20_2 \\sim C21_2
\\sim C22_2 \\sim C23_2 \\sim C24_2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15_4 \\sim C16_4 \\sim C17_4 \\sim C18_4 \\sim C19_4 \\sim C20_4 \\sim C21_4
\\sim C22_4 \\sim C23_4 \\sim C24_4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C25_5 \\sim C26_5 \\sim C27_5 \\sim C28_5 \\sim C29_5 \\sim C30_5 \\sim C31_5
\\sim C32_5 \\sim C33_5 \\sim C34_5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C25_10 \\sim C26_10 \\sim C27_10 \\sim C28_10 \\sim C29_10 \\sim C30_10 \\sim
C31_10 \\sim C32_10 \\sim C33_10 \\sim C34_10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C25_12 \\sim C26_12 \\sim C27_12 \\sim C28_12 \\sim C29_12 \\sim C30_12 \\sim
C31_12 \\sim C32_12 \\sim C33_12 \\sim C34_12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C25_13 \\sim C26_13 \\sim C27_13 \\sim C28_13 \\sim C29_13 \\sim C30_13 \\sim
C31_13 \\sim C32_13 \\sim C33_13 \\sim C34_13: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C25_2 \\sim C26_2 \\sim C27_2 \\sim C28_2 \\sim C29_2 \\sim C30_2 \\sim C31_2
\\sim C32_2 \\sim C33_2 \\sim C34_2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C25_6 \\sim C26_6 \\sim C27_6 \\sim C28_6 \\sim C29_6 \\sim C30_6 \\sim C31_6
\\sim C32_6 \\sim C33_6 \\sim C34_6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C25_8 \\sim C26_8 \\sim C27_8 \\sim C28_8 \\sim C29_8 \\sim C30_8 \\sim C31_8
\\sim C32_8 \\sim C33_8 \\sim C34_8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Sb1_19 \\sim F1_19 \\sim F2_19 \\sim F3_19 \\sim F4_19 \\sim F5_19 \\sim F6_19:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_21 \\sim F1_21 \\sim F2_21 \\sim F3_21 \\sim F4_21 \\sim F5_21 \\sim F6_21:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_22 \\sim F1_22 \\sim F2_22 \\sim F3_22 \\sim F4_22 \\sim F5_22 \\sim F6_22:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_23 \\sim F1_23 \\sim F2_23 \\sim F3_23 \\sim F4_23 \\sim F5_23 \\sim F6_23:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_24 \\sim F1_24 \\sim F2_24 \\sim F3_24 \\sim F4_24 \\sim F5_24 \\sim F6_24:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_25 \\sim F1_25 \\sim F2_25 \\sim F3_25 \\sim F4_25 \\sim F5_25 \\sim F6_25:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_26 \\sim F1_26 \\sim F2_26 \\sim F3_26 \\sim F4_26 \\sim F5_26 \\sim F6_26:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Sb1_27 \\sim F1_27 \\sim F2_27 \\sim F3_27 \\sim F4_27 \\sim F5_27 \\sim F6_27:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Sb1_25) = Uanis(F1_25) = Uanis(F2_25) = Uanis(F3_25) = Uanis(F4_25) =
Uanis(F5_25) = Uanis(F6_25)
Uanis(Sb1_29) = Uanis(F4_29) = Uanis(F5_29) = Uanis(F1_29) = Uanis(F2_29) =
Uanis(F6_29) = Uanis(F3_29)
Uanis(Sb1_30) = Uanis(F5_30) = Uanis(F4_30) = Uanis(F6_30) = Uanis(F3_30) =
Uanis(F2_30) = Uanis(F1_30)
Uanis(Sb1_27) = Uanis(F1_27) = Uanis(F2_27) = Uanis(F3_27) = Uanis(F4_27) =
Uanis(F5_27) = Uanis(F6_27)
Uanis(Sb1_14) = Uanis(F1_14) = Uanis(F2_14) = Uanis(F3_14) = Uanis(F4_14) =
Uanis(F5_14) = Uanis(F6_14)
Uanis(Sb1_16) = Uanis(F1_16) = Uanis(F2_16) = Uanis(F3_16) = Uanis(F4_16) =
Uanis(F5_16) = Uanis(F6_16)
Uanis(Sb1_20) = Uanis(F1_20) = Uanis(F2_20) = Uanis(F3_20) = Uanis(F4_20) =
Uanis(F5_20) = Uanis(F6_20)
3. Rigid body (RIGU) restrains
 C7_9, C8_9, C9_9, C10_9, C11_9, C12_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2, C24_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4, C22_4, C23_4, C24_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_13, C16_13, C17_13, C18_13, C19_13, C20_13, C21_13, C22_13, C23_13, C24_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_9, C16_9, C17_9, C18_9, C19_9, C20_9, C21_9, C22_9, C23_9, C24_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_6, C16_6, C17_6, C18_6, C19_6, C20_6, C21_6, C22_6, C23_6, C24_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_5, C16_5, C17_5, C18_5, C19_5, C20_5, C21_5, C22_5, C23_5, C24_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15_7, C16_7, C17_7, C18_7, C19_7, C20_7, C21_7, C22_7, C23_7, C24_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25_5, C26_5, C27_5, C28_5, C29_5, C30_5, C31_5, C32_5, C33_5, C34_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25_13, C26_13, C27_13, C28_13, C29_13, C30_13, C31_13, C32_13, C33_13, C34_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2, C33_2, C34_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25_8, C26_8, C27_8, C28_8, C29_8, C30_8, C31_8, C32_8, C33_8, C34_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_18, F1_18, F2_18, F3_18, F4_18, F5_18, F6_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_21, F1_21, F2_21, F3_21, F4_21, F5_21, F6_21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_24, F1_24, F2_24, F3_24, F4_24, F5_24, F6_24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_25, F1_25, F2_25, F3_25, F4_25, F5_25, F6_25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_27, F1_27, F2_27, F3_27, F4_27, F5_27, F6_27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_29, F1_29, F2_29, F3_29, F4_29, F5_29, F6_29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sb1_30, F1_30, F2_30, F3_30, F4_30, F5_30, F6_30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C0_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13} sigma for 1-2: 0.02, 1-3: 0.04
as
{C0_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3}
{C7_8, C8_8, C9_8, C10_8, C11_8, C12_8} sigma for 1-2: 0.02, 1-3: 0.04
{C7_13, C8_13, C9_13, C10_13, C11_13, C12_13} sigma for 1-2: 0.02, 1-3: 0.04
{C7_10, C8_10, C9_10, C10_10, C11_10, C12_10} sigma for 1-2: 0.02, 1-3: 0.04
{C7_2, C8_2, C9_2, C10_2, C11_2, C12_2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7_3, C8_3, C9_3, C10_3, C11_3, C12_3}
{N0_9, C13_9, C14_9} sigma for 1-2: 0.02, 1-3: 0.04
{N0_8, C13_8, C14_8} sigma for 1-2: 0.02, 1-3: 0.04
{N0_7, C13_7, C14_7} sigma for 1-2: 0.01, 1-3: 0.02
{N0_13, C13_13, C14_13} sigma for 1-2: 0.02, 1-3: 0.04
as
{N0_3, C13_3, C14_3}
{C15_7, C16_7, C17_7, C18_7, C19_7, C20_7, C21_7, C22_7, C23_7, C24_7} sigma
for 1-2: 0.02, 1-3: 0.04
{C15_5, C16_5, C17_5, C18_5, C19_5, C20_5, C21_5, C22_5, C23_5, C24_5} sigma
for 1-2: 0.02, 1-3: 0.04
{C15_13, C16_13, C17_13, C18_13, C19_13, C20_13, C21_13, C22_13, C23_13,
C24_13} sigma for 1-2: 0.02, 1-3: 0.04
{C15_10, C16_10, C17_10, C18_10, C19_10, C20_10, C21_10, C22_10, C23_10,
C24_10} sigma for 1-2: 0.02, 1-3: 0.04
{C15_9, C16_9, C17_9, C18_9, C19_9, C20_9, C21_9, C22_9, C23_9, C24_9} sigma
for 1-2: 0.02, 1-3: 0.04
{C15_6, C16_6, C17_6, C18_6, C19_6, C20_6, C21_6, C22_6, C23_6, C24_6} sigma
for 1-2: 0.02, 1-3: 0.04
{C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2, C24_2} sigma
for 1-2: 0.02, 1-3: 0.04
{C15_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4, C22_4, C23_4, C24_4} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C15_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22_3, C23_3, C24_3}
{C25_8, C26_8, C27_8, C28_8, C29_8, C30_8, C31_8, C32_8, C33_8, C34_8} sigma
for 1-2: 0.02, 1-3: 0.04
{C25_13, C26_13, C27_13, C28_13, C29_13, C30_13, C31_13, C32_13, C33_13,
C34_13} sigma for 1-2: 0.02, 1-3: 0.04
{C25_6, C26_6, C27_6, C28_6, C29_6, C30_6, C31_6, C32_6, C33_6, C34_6} sigma
for 1-2: 0.02, 1-3: 0.04
{C25_9, C26_9, C27_9, C28_9, C29_9, C30_9, C31_9, C32_9, C33_9, C34_9} sigma
for 1-2: 0.02, 1-3: 0.04
{C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2, C33_2, C34_2} sigma
for 1-2: 0.02, 1-3: 0.04
{C25_11, C26_11, C27_11, C28_11, C29_11, C30_11, C31_11, C32_11, C33_11,
C34_11} sigma for 1-2: 0.02, 1-3: 0.04
{C25_5, C26_5, C27_5, C28_5, C29_5, C30_5, C31_5, C32_5, C33_5, C34_5} sigma
for 1-2: 0.02, 1-3: 0.04
{C25_10, C26_10, C27_10, C28_10, C29_10, C30_10, C31_10, C32_10, C33_10,
C34_10} sigma for 1-2: 0.02, 1-3: 0.04
{C25_12, C26_12, C27_12, C28_12, C29_12, C30_12, C31_12, C32_12, C33_12,
C34_12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C25_3, C26_3, C27_3, C28_3, C29_3, C30_3, C31_3, C32_3, C33_3, C34_3}
{Sb1_21, F1_21, F2_21, F3_21, F4_21, F5_21, F6_21} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_28, F1_28, F2_28, F3_28, F4_28, F5_28, F6_28} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_28, F1_28, F2_28, F3_28, F4_28, F5_28, F6_28} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_15, F1_15, F2_15, F3_15, F4_15, F5_15, F6_15} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_25, F1_25, F2_25, F3_25, F4_25, F5_25, F6_25} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_26, F1_26, F2_26, F3_26, F4_26, F5_26, F6_26} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_19, F1_19, F2_19, F3_19, F4_19, F5_19, F6_19} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_22, F1_22, F2_22, F3_22, F4_22, F5_22, F6_22} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_23, F1_23, F2_23, F3_23, F4_23, F5_23, F6_23} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_29, F1_29, F2_29, F3_29, F4_29, F5_29, F6_29} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_30, F1_30, F2_30, F3_30, F4_30, F5_30, F6_30} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_20, F1_20, F2_20, F3_20, F4_20, F5_20, F6_20} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_27, F1_27, F2_27, F3_27, F4_27, F5_27, F6_27} sigma for 1-2: 0.02, 1-3:
0.04
{Sb1_24, F1_24, F2_24, F3_24, F4_24, F5_24, F6_24} sigma for 1-2: 0.02, 1-3:
0.04
as
{Sb1_14, F1_14, F2_14, F3_14, F4_14, F5_14, F6_14}
5. Others
 Fixed Sof: Au0(0.69) Cl0(0.68) P0(0.68) C7(0.68) C8(0.68) H8(0.68) C9(0.68)
 H9(0.68) C10(0.68) H10(0.68) C11(0.68) H11(0.68) C12(0.68) N0(0.68) C13(0.68)
 H13A(0.68) H13B(0.68) H13C(0.68) C14(0.68) H14A(0.68) H14B(0.68) H14C(0.68)
 C15(0.68) C16(0.68) H16A(0.68) H16B(0.68) C17(0.68) H17(0.68) C18(0.68)
 H18A(0.68) H18B(0.68) C19(0.68) H19(0.68) C20(0.68) H20A(0.68) H20B(0.68)
 C21(0.68) H21A(0.68) H21B(0.68) C22(0.68) H22(0.68) C23(0.68) H23A(0.68)
 H23B(0.68) C24(0.68) H24A(0.68) H24B(0.68) C25(0.68) C26(0.68) H26A(0.68)
 H26B(0.68) C27(0.68) H27(0.68) C28(0.68) H28A(0.68) H28B(0.68) C29(0.68)
 H29(0.68) C30(0.68) H30A(0.68) H30B(0.68) C31(0.68) H31A(0.68) H31B(0.68)
 C32(0.68) H32(0.68) C33(0.68) H33A(0.68) H33B(0.68) C34(0.68) H34A(0.68)
 H34B(0.68) Au0(0.87) Cl0(0.87) P0(0.87) C7(0.87) C8(0.87) H8(0.87) C9(0.87)
 H9(0.87) C10(0.87) H10(0.87) C11(0.87) H11(0.87) C12(0.87) N0(0.87) C13(0.87)
 H13A(0.87) H13B(0.87) H13C(0.87) C14(0.87) H14A(0.87) H14B(0.87) H14C(0.87)
 C15(0.87) C16(0.87) H16A(0.87) H16B(0.87) C17(0.87) H17(0.87) C18(0.87)
 H18A(0.87) H18B(0.87) C19(0.87) H19(0.87) C20(0.87) H20A(0.87) H20B(0.87)
 C21(0.87) H21A(0.87) H21B(0.87) C22(0.87) H22(0.87) C23(0.87) H23A(0.87)
 H23B(0.87) C24(0.87) H24A(0.87) H24B(0.87) C25(0.87) C26(0.87) H26A(0.87)
 H26B(0.87) C27(0.87) H27(0.87) C28(0.87) H28A(0.87) H28B(0.87) C29(0.87)
 H29(0.87) C30(0.87) H30A(0.87) H30B(0.87) C31(0.87) H31A(0.87) H31B(0.87)
 C32(0.87) H32(0.87) C33(0.87) H33A(0.87) H33B(0.87) C34(0.87) H34A(0.87)
 H34B(0.87) Au0(0.61) Cl0(0.6) P0(0.6) C7(0.6) C8(0.6) H8(0.6) C9(0.6) H9(0.6)
 C10(0.6) H10(0.6) C11(0.6) H11(0.6) C12(0.6) N0(0.6) C13(0.6) H13A(0.6)
 H13B(0.6) H13C(0.6) C14(0.6) H14A(0.6) H14B(0.6) H14C(0.6) C15(0.6) C16(0.6)
 H16A(0.6) H16B(0.6) C17(0.6) H17(0.6) C18(0.6) H18A(0.6) H18B(0.6) C19(0.6)
 H19(0.6) C20(0.6) H20A(0.6) H20B(0.6) C21(0.6) H21A(0.6) H21B(0.6) C22(0.6)
 H22(0.6) C23(0.6) H23A(0.6) H23B(0.6) C24(0.6) H24A(0.6) H24B(0.6) C25(0.6)
 C26(0.6) H26A(0.6) H26B(0.6) C27(0.6) H27(0.6) C28(0.6) H28A(0.6) H28B(0.6)
 C29(0.6) H29(0.6) C30(0.6) H30A(0.6) H30B(0.6) C31(0.6) H31A(0.6) H31B(0.6)
 C32(0.6) H32(0.6) C33(0.6) H33A(0.6) H33B(0.6) C34(0.6) H34A(0.6) H34B(0.6)
 Sb1(0.94) F1(0.94) F2(0.94) F3(0.94) F4(0.94) F5(0.94) F6(0.94) Sb1(0.76)
 F1(0.76) F2(0.76) F3(0.76) F4(0.76) F5(0.76) F6(0.76) Sb1(0.7) F1(0.7) F2(0.7)
 F3(0.7) F4(0.7) F5(0.7) F6(0.7) Sb1(0.71) F1(0.71) F2(0.71) F3(0.71) F4(0.71)
 F5(0.71) F6(0.71) Sb1(0.75) F1(0.75) F2(0.75) F3(0.75) F4(0.75) F5(0.75)
 F6(0.75) Sb1(0.47) F1(0.47) F2(0.47) F3(0.47) F4(0.47) F5(0.47) F6(0.47)
 Sb1(0.68) F1(0.68) F2(0.68) F3(0.68) F4(0.68) F5(0.68) F6(0.68) Sb1(0.41)
 F1(0.41) F2(0.41) F3(0.41) F4(0.41) F5(0.41) F6(0.41) Sb1(0.25) F1(0.25)
 F2(0.25) F3(0.25) F4(0.25) F5(0.25) F6(0.25) Sb1(0.25) F1(0.25) F2(0.25)
 F3(0.25) F4(0.25) F5(0.25) F6(0.25) Sb1(0.25) F1(0.25) F2(0.25) F3(0.25)
 F4(0.25) F5(0.25) F6(0.25) Sb1(0.12) F1(0.12) F2(0.12) F3(0.12) F4(0.12)
 F5(0.12) F6(0.12) Sb1(0.97) F1(0.97) F2(0.97) F3(0.97) F4(0.97) F5(0.97)
 F6(0.97) Sb1(0.2) F1(0.2) F2(0.2) F3(0.2) F4(0.2) F5(0.2) F6(0.2) Sb1(0.25)
 F1(0.25) F2(0.25) F3(0.25) F4(0.25) F5(0.25) F6(0.25)
6.a Free rotating group:
 Sb1(F1,F2,F3,F4,F5,F6)
6.b Ternary CH refined with riding coordinates:
 C17(H17), C19(H19), C22(H22), C27(H27), C29(H29), C32(H32), C17(H17),
 C19(H19), C22(H22), C27(H27), C29(H29), C32(H32), C17(H17), C19(H19), C22(H22),
  C27(H27), C29(H29), C32(H32), C17(H17), C19(H19), C22(H22), C27(H27),
 C29(H29), C32(H32), C17(H17), C19(H19), C22(H22), C27(H27), C29(H29), C32(H32),
  C17(H17), C19(H19), C22(H22), C27(H27), C29(H29), C32(H32), C17(H17),
 C19(H19), C22(H22), C27(H27), C29(H29), C32(H32), C17(H17), C19(H19), C22(H22),
  C27(H27), C29(H29), C32(H32), C17(H17), C22(H22), C27(H27), C29(H29),
 C32(H32), C22(H22), C27(H27), C29(H29), C32(H32), C17(H17), C19(H19), C22(H22),
  C27(H27), C29(H29), C32(H32), C17(H17), C19(H19), C22(H22), C27(H27),
 C29(H29), C32(H32)
6.c Secondary CH2 refined with riding coordinates:
 C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B),
  C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,
 H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
 C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B),
  C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,
 H20B), C21(H21A,H21B), C23(H23A,H23B), C26(H26A,H26B), C28(H28A,H28B),
 C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B),
 C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B),
  C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,
 H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,
 H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
  C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B),
  C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B),
 C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B),
  C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,
 H31B), C33(H33A,H33B), C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,
 H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
  C34(H34A,H34B), C0(H0A,H0B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B),
  C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C2(H2), C3(H3),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C2(H2), C3(H3), C5(H5),
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C11(H11), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8),
 C9(H9), C10(H10), C11(H11), C24(H24), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8),
 C9(H9), C10(H10), C11(H11), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10),
 C11(H11), C12(H12), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
6.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              40516
_shelx_hkl_checksum              51051
_shelx_fab_checksum              96733
_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2018-12-13
_olex2_exptl_crystal_mounting_method 'glass capillary'
_olex2_submission_original_sample_id B12Au12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 9.010
_oxdiff_exptl_absorpt_empirical_full_min 0.330