data_111
_audit_creation_date               2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Zhou, J.' jyzhou9603@foxmail.com
;
Tsinghua University
College of Chemistry
Tsinghua University
Beijing
100084
China
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          zjy_3_448_2
_chemical_formula_moiety           'C26 H32 B Cl2 N4 Sb, C7 H8'
_chemical_formula_sum              'C33 H40 B Cl2 N4 Sb'
_chemical_formula_weight           696.15
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb' 'Sb' -0.0562 5.8946
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     11.2125(3)
_cell_length_b                     13.5169(2)
_cell_length_c                     21.8376(4)
_cell_angle_alpha                  90
_cell_angle_beta                   96.970(2)
_cell_angle_gamma                  90
_cell_volume                       3285.21(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6620
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        75.4750
_cell_measurement_theta_min        3.8310
_shelx_estimated_absorpt_T_max     0.488
_shelx_estimated_absorpt_T_min     0.285
_exptl_absorpt_coefficient_mu      8.366
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81332
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.407
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plank
_exptl_crystal_F_000               1424
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0636
_diffrn_reflns_av_unetI/netI       0.0623
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              23360
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.985
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.022
_diffrn_reflns_theta_min           3.854
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2137
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00    2.50    --  -41.81  57.00 -60.00   93
  2  ω   -110.00 -16.00   1.00    2.50    --  -41.81 -57.00 150.00   94
  3  ω     25.00  78.00   1.00    2.50    --   41.81 -99.00  90.00   53
  4  ω    -26.00  65.00   1.00    2.50    --   41.81 -38.00   0.00   91
  5  ω      6.00  82.00   1.00    2.50    --   41.81 -99.00   0.00   76
  6  ω     40.00 101.00   1.00   14.00    --  111.58 -95.00  60.00   61
  7  ω     52.00 106.00   1.00   14.00    --  111.58 -95.00 120.00   54
  8  ω     88.00 178.00   1.00   14.00    --  111.58  45.00-180.00   90
  9  ω     78.00 113.00   1.00   14.00    --  111.58-125.00 -90.00   35
 10  ω     83.00 136.00   1.00   14.00    --  111.58 -30.00   0.00   53
 11  ω     40.00 107.00   1.00   14.00    --  111.58 -61.00 120.00   67
 12  ω     98.00 174.00   1.00   14.00    --  111.58 125.00  60.00   76
 13  ω     45.00  89.00   1.00   14.00    --  111.58-125.00  60.00   44
 14  ω     57.00 131.00   1.00   14.00    --  111.58 -45.00 150.00   74
 15  ω     40.00 106.00   1.00   14.00    --  111.58-125.00   0.00   66
 16  ω    119.00 177.00   1.00   14.00    --  111.58  77.00 120.00   58
 17  ω    103.00 178.00   1.00   14.00    --  111.58  77.00-150.00   75
 18  ω    111.00 137.00   1.00   14.00    --  111.58  77.00-120.00   26
 19  ω     83.00 108.00   1.00   14.00    --  111.58-109.00 -10.22   25
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0611582000
_diffrn_orient_matrix_UB_12        -0.1004742000
_diffrn_orient_matrix_UB_13        0.0156614000
_diffrn_orient_matrix_UB_21        0.0880287000
_diffrn_orient_matrix_UB_22        0.0500829000
_diffrn_orient_matrix_UB_23        0.0502470000
_diffrn_orient_matrix_UB_31        -0.0876172000
_diffrn_orient_matrix_UB_32        -0.0197392000
_diffrn_orient_matrix_UB_33        0.0477379000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5408
_reflns_number_total               6746
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.715
_refine_diff_density_min           -0.603
_refine_diff_density_rms           0.089
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.009
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       377
_refine_ls_number_reflns           6746
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0575
_refine_ls_R_factor_gt             0.0408
_refine_ls_restrained_S_all        1.009
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0350P)²+2.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0881
_refine_ls_wR_factor_ref           0.0950
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C9(H9), C23(H23), C16(H16), C18(H18), C20(H20),
 C19(H19), C24(H24), C17(H17), C21(H21), C33(H33), C25(H25), C30(H30), C31(H31),
  C32(H32), C29(H29), C26(H26)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C5(H5a,H5b,H5c), C14(H14a,H14b,H14c), C6(H6a,H6b,H6c),
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C27(H27a,H27b,H27c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Sb1 Sb 0.47920(2) 0.34708(2) 0.74209(2) 0.02494(7) Uani 1 1 d . . . . .
 Cl2 Cl 0.71193(9) 0.35617(7) 0.78226(4) 0.0364(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.27373(9) 0.31206(8) 0.68447(5) 0.0392(2) Uani 1 1 d . . . . .
 N2 N 0.5870(3) 0.2261(2) 0.64071(12) 0.0217(6) Uani 1 1 d . . . . .
 N3 N 0.5567(3) 0.4141(2) 0.61618(12) 0.0210(6) Uani 1 1 d . . . . .
 N4 N 0.5024(3) 0.5446(2) 0.66578(13) 0.0237(6) Uani 1 1 d . . . . .
 N1 N 0.5663(3) 0.1282(2) 0.71888(13) 0.0243(6) Uani 1 1 d . . . . .
 C15 C 0.4775(4) 0.2800(3) 0.53418(15) 0.0268(7) Uani 1 1 d . . . . .
 C8 C 0.5147(3) 0.4443(2) 0.66817(14) 0.0208(6) Uani 1 1 d . . . . .
 C1 C 0.5448(3) 0.2207(2) 0.69578(15) 0.0210(6) Uani 1 1 d . . . . .
 C2 C 0.6227(4) 0.0747(3) 0.67684(17) 0.0277(7) Uani 1 1 d . . . . .
 H2 H 0.648391 0.007844 0.681034 0.033 Uiso 1 1 calc R U . . .
 C7 C 0.6651(4) 0.0617(3) 0.81614(18) 0.0364(9) Uani 1 1 d . . . . .
 H7A H 0.711406 0.016324 0.793218 0.055 Uiso 1 1 calc R U . . .
 H7B H 0.653240 0.032056 0.855903 0.055 Uiso 1 1 calc R U . . .
 H7C H 0.708864 0.124246 0.823167 0.055 Uiso 1 1 calc R U . . .
 C4 C 0.5434(4) 0.0813(3) 0.77905(17) 0.0291(8) Uani 1 1 d . . . . .
 C11 C 0.4606(4) 0.6123(3) 0.71354(18) 0.0310(8) Uani 1 1 d . . . . .
 C3 C 0.6344(4) 0.1344(3) 0.62914(16) 0.0280(8) Uani 1 1 d . . . . .
 H3 H 0.669508 0.116844 0.593204 0.034 Uiso 1 1 calc R U . . .
 C22 C 0.7171(4) 0.3175(3) 0.56817(17) 0.0304(8) Uani 1 1 d . . . . .
 B1 B 0.5831(4) 0.3090(3) 0.58879(17) 0.0246(8) Uani 1 1 d . . . . .
 C10 C 0.5374(4) 0.5769(3) 0.61122(16) 0.0292(8) Uani 1 1 d . . . . .
 H10 H 0.537958 0.643449 0.597311 0.035 Uiso 1 1 calc R U . . .
 C9 C 0.5708(4) 0.4966(3) 0.58101(16) 0.0297(8) Uani 1 1 d . . . . .
 H9 H 0.599475 0.496983 0.541813 0.036 Uiso 1 1 calc R U . . .
 C23 C 0.8192(4) 0.3125(3) 0.6113(2) 0.0366(9) Uani 1 1 d . . . . .
 H23 H 0.809869 0.297172 0.652899 0.044 Uiso 1 1 calc R U . . .
 C16 C 0.3651(4) 0.3257(4) 0.52782(18) 0.0372(9) Uani 1 1 d . . . . .
 H16 H 0.350778 0.377704 0.555240 0.045 Uiso 1 1 calc R U . . .
 C18 C 0.2905(5) 0.2205(5) 0.4429(2) 0.0532(14) Uani 1 1 d . . . . .
 H18 H 0.227883 0.200562 0.412103 0.064 Uiso 1 1 calc R U . . .
 C5 C 0.4712(4) 0.1493(3) 0.8158(2) 0.0408(10) Uani 1 1 d . . . . .
 H5A H 0.519299 0.207834 0.828848 0.061 Uiso 1 1 calc R U . . .
 H5B H 0.449890 0.114260 0.852170 0.061 Uiso 1 1 calc R U . . .
 H5C H 0.397734 0.169914 0.789952 0.061 Uiso 1 1 calc R U . . .
 C20 C 0.4919(5) 0.2032(3) 0.49370(18) 0.0395(10) Uani 1 1 d . . . . .
 H20 H 0.567011 0.169869 0.496849 0.047 Uiso 1 1 calc R U . . .
 C19 C 0.4006(5) 0.1728(4) 0.4485(2) 0.0485(12) Uani 1 1 d . . . . .
 H19 H 0.413879 0.119600 0.421753 0.058 Uiso 1 1 calc R U . . .
 C24 C 0.9347(5) 0.3289(4) 0.5959(3) 0.0581(15) Uani 1 1 d . . . . .
 H24 H 1.002540 0.322335 0.626158 0.070 Uiso 1 1 calc R U . . .
 C14 C 0.5584(5) 0.6173(5) 0.7680(2) 0.0542(13) Uani 1 1 d . . . . .
 H14A H 0.580625 0.550082 0.781863 0.081 Uiso 1 1 calc R U . . .
 H14B H 0.528837 0.654026 0.801753 0.081 Uiso 1 1 calc R U . . .
 H14C H 0.628997 0.650932 0.755449 0.081 Uiso 1 1 calc R U . . .
 C6 C 0.4738(5) -0.0145(3) 0.7622(2) 0.0438(10) Uani 1 1 d . . . . .
 H6A H 0.402435 0.000373 0.733172 0.066 Uiso 1 1 calc R U . . .
 H6B H 0.449098 -0.044215 0.799665 0.066 Uiso 1 1 calc R U . . .
 H6C H 0.525351 -0.060949 0.743155 0.066 Uiso 1 1 calc R U . . .
 C17 C 0.2729(5) 0.2973(5) 0.4825(2) 0.0523(13) Uani 1 1 d . . . . .
 H17 H 0.197984 0.330846 0.478814 0.063 Uiso 1 1 calc R U . . .
 C21 C 0.7355(5) 0.3425(5) 0.5077(2) 0.0568(14) Uani 1 1 d . . . . .
 H21 H 0.668623 0.346767 0.476620 0.068 Uiso 1 1 calc R U . . .
 C12 C 0.3466(5) 0.5725(4) 0.7346(3) 0.0614(17) Uani 1 1 d . . . . .
 H12A H 0.289754 0.554916 0.698538 0.092 Uiso 1 1 calc R U . . .
 H12B H 0.310714 0.623083 0.758802 0.092 Uiso 1 1 calc R U . . .
 H12C H 0.365164 0.513556 0.760140 0.092 Uiso 1 1 calc R U . . .
 C28 C 0.0388(6) 0.0074(5) 0.5831(2) 0.0559(14) Uani 1 1 d . . . . .
 C33 C 0.1219(6) 0.0825(5) 0.5869(3) 0.0597(14) Uani 1 1 d . . . . .
 H33 H 0.094602 0.149098 0.584749 0.072 Uiso 1 1 calc R U . . .
 C25 C 0.9494(6) 0.3548(6) 0.5359(4) 0.084(2) Uani 1 1 d . . . . .
 H25 H 1.027125 0.368206 0.524724 0.101 Uiso 1 1 calc R U . . .
 C13 C 0.4389(8) 0.7138(4) 0.6865(3) 0.076(2) Uani 1 1 d . . . . .
 H13A H 0.512696 0.738116 0.671755 0.114 Uiso 1 1 calc R U . . .
 H13B H 0.415477 0.758726 0.718163 0.114 Uiso 1 1 calc R U . . .
 H13C H 0.374536 0.710752 0.651947 0.114 Uiso 1 1 calc R U . . .
 C30 C 0.1991(8) -0.1083(6) 0.5934(4) 0.090(3) Uani 1 1 d . . . . .
 H30 H 0.225068 -0.175253 0.595698 0.108 Uiso 1 1 calc R U . . .
 C31 C 0.2856(8) -0.0333(7) 0.5977(4) 0.094(3) Uani 1 1 d . . . . .
 H31 H 0.368822 -0.049093 0.603119 0.113 Uiso 1 1 calc R U . . .
 C27 C -0.0946(6) 0.0273(6) 0.5740(3) 0.0713(18) Uani 1 1 d . . . . .
 H27A H -0.130335 0.004486 0.610227 0.107 Uiso 1 1 calc R U . . .
 H27B H -0.131450 -0.008000 0.537285 0.107 Uiso 1 1 calc R U . . .
 H27C H -0.108567 0.098537 0.568475 0.107 Uiso 1 1 calc R U . . .
 C32 C 0.2485(7) 0.0634(7) 0.5941(3) 0.085(2) Uani 1 1 d . . . . .
 H32 H 0.304955 0.116053 0.596326 0.102 Uiso 1 1 calc R U . . .
 C29 C 0.0785(9) -0.0888(5) 0.5858(3) 0.081(2) Uani 1 1 d . . . . .
 H29 H 0.022271 -0.141745 0.582519 0.098 Uiso 1 1 calc R U . . .
 C26 C 0.8493(7) 0.3610(7) 0.4926(3) 0.086(2) Uani 1 1 d . . . . .
 H26 H 0.859068 0.378327 0.451346 0.103 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Sb1 Cl2 2.6530(11) . ?
 Sb1 Cl1 2.5321(11) . ?
 Sb1 C8 2.155(3) . ?
 Sb1 C1 2.159(3) . ?
 N2 C1 1.346(4) . ?
 N2 C3 1.383(4) . ?
 N2 B1 1.591(5) . ?
 N3 C8 1.344(4) . ?
 N3 B1 1.584(5) . ?
 N3 C9 1.374(5) . ?
 N4 C8 1.363(4) . ?
 N4 C11 1.504(4) . ?
 N4 C10 1.370(5) . ?
 N1 C1 1.359(4) . ?
 N1 C2 1.380(5) . ?
 N1 C4 1.509(4) . ?
 C15 B1 1.623(5) . ?
 C15 C16 1.395(6) . ?
 C15 C20 1.386(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.337(5) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C7 C4 1.523(6) . ?
 C4 C5 1.517(6) . ?
 C4 C6 1.533(6) . ?
 C11 C14 1.518(7) . ?
 C11 C12 1.509(6) . ?
 C11 C13 1.502(6) . ?
 C3 H3 0.9500 . ?
 C22 B1 1.624(6) . ?
 C22 C23 1.394(6) . ?
 C22 C21 1.403(6) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.346(5) . ?
 C9 H9 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C24 1.394(7) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.396(7) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.384(8) . ?
 C18 C17 1.380(8) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C20 H20 0.9500 . ?
 C20 C19 1.395(7) . ?
 C19 H19 0.9500 . ?
 C24 H24 0.9500 . ?
 C24 C25 1.385(10) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C17 H17 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C26 1.379(8) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C28 C33 1.374(9) . ?
 C28 C27 1.509(9) . ?
 C28 C29 1.373(9) . ?
 C33 H33 0.9500 . ?
 C33 C32 1.433(10) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.379(11) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.398(13) . ?
 C30 C29 1.368(12) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.371(12) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C32 H32 0.9500 . ?
 C29 H29 0.9500 . ?
 C26 H26 0.9500 . ?

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
 Cl1 Sb1 Cl2 166.43(3) . . ?
 C8 Sb1 Cl2 87.47(10) . . ?
 C8 Sb1 Cl1 88.93(10) . . ?
 C8 Sb1 C1 91.55(12) . . ?
 C1 Sb1 Cl2 79.29(10) . . ?
 C1 Sb1 Cl1 87.74(10) . . ?
 C1 N2 C3 107.4(3) . . ?
 C1 N2 B1 133.8(3) . . ?
 C3 N2 B1 118.6(3) . . ?
 C8 N3 B1 133.8(3) . . ?
 C8 N3 C9 107.6(3) . . ?
 C9 N3 B1 118.5(3) . . ?
 C8 N4 C11 128.1(3) . . ?
 C8 N4 C10 108.2(3) . . ?
 C10 N4 C11 123.7(3) . . ?
 C1 N1 C2 108.0(3) . . ?
 C1 N1 C4 132.0(3) . . ?
 C2 N1 C4 120.0(3) . . ?
 C16 C15 B1 122.4(3) . . ?
 C20 C15 B1 121.2(4) . . ?
 C20 C15 C16 116.2(4) . . ?
 N3 C8 Sb1 124.3(2) . . ?
 N3 C8 N4 108.3(3) . . ?
 N4 C8 Sb1 127.4(2) . . ?
 N2 C1 Sb1 123.5(2) . . ?
 N2 C1 N1 108.4(3) . . ?
 N1 C1 Sb1 127.5(2) . . ?
 N1 C2 H2 126.3 . . ?
 C3 C2 N1 107.4(3) . . ?
 C3 C2 H2 126.3 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 N1 C4 C7 107.4(3) . . ?
 N1 C4 C5 111.3(3) . . ?
 N1 C4 C6 106.4(3) . . ?
 C7 C4 C6 112.2(4) . . ?
 C5 C4 C7 109.0(4) . . ?
 C5 C4 C6 110.5(4) . . ?
 N4 C11 C14 108.3(3) . . ?
 N4 C11 C12 109.9(3) . . ?
 C12 C11 C14 109.6(4) . . ?
 C13 C11 N4 109.4(3) . . ?
 C13 C11 C14 109.5(5) . . ?
 C13 C11 C12 110.1(5) . . ?
 N2 C3 H3 125.6 . . ?
 C2 C3 N2 108.8(3) . . ?
 C2 C3 H3 125.6 . . ?
 C23 C22 B1 121.4(3) . . ?
 C23 C22 C21 116.4(4) . . ?
 C21 C22 B1 121.7(4) . . ?
 N2 B1 C15 108.0(3) . . ?
 N2 B1 C22 107.6(3) . . ?
 N3 B1 N2 110.7(3) . . ?
 N3 B1 C15 109.9(3) . . ?
 N3 B1 C22 105.2(3) . . ?
 C15 B1 C22 115.5(3) . . ?
 N4 C10 H10 126.4 . . ?
 C9 C10 N4 107.2(3) . . ?
 C9 C10 H10 126.4 . . ?
 N3 C9 H9 125.6 . . ?
 C10 C9 N3 108.8(3) . . ?
 C10 C9 H9 125.6 . . ?
 C22 C23 H23 118.7 . . ?
 C22 C23 C24 122.7(5) . . ?
 C24 C23 H23 118.7 . . ?
 C15 C16 H16 119.0 . . ?
 C17 C16 C15 122.1(4) . . ?
 C17 C16 H16 119.0 . . ?
 C19 C18 H18 120.4 . . ?
 C17 C18 H18 120.4 . . ?
 C17 C18 C19 119.2(5) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C15 C20 H20 118.7 . . ?
 C15 C20 C19 122.6(5) . . ?
 C19 C20 H20 118.7 . . ?
 C18 C19 C20 119.8(5) . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 H19 120.1 . . ?
 C23 C24 H24 120.3 . . ?
 C25 C24 C23 119.3(6) . . ?
 C25 C24 H24 120.3 . . ?
 C11 C14 H14A 109.5 . . ?
 C11 C14 H14B 109.5 . . ?
 C11 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C16 C17 H17 119.9 . . ?
 C18 C17 C16 120.1(5) . . ?
 C18 C17 H17 119.9 . . ?
 C22 C21 H21 119.5 . . ?
 C26 C21 C22 121.0(6) . . ?
 C26 C21 H21 119.5 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C33 C28 C27 122.0(6) . . ?
 C29 C28 C33 118.9(7) . . ?
 C29 C28 C27 119.1(7) . . ?
 C28 C33 H33 119.0 . . ?
 C28 C33 C32 121.9(7) . . ?
 C32 C33 H33 119.0 . . ?
 C24 C25 H25 120.6 . . ?
 C26 C25 C24 118.9(5) . . ?
 C26 C25 H25 120.6 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C31 C30 H30 118.8 . . ?
 C29 C30 H30 118.8 . . ?
 C29 C30 C31 122.4(8) . . ?
 C30 C31 H31 120.5 . . ?
 C32 C31 C30 118.9(8) . . ?
 C32 C31 H31 120.5 . . ?
 C28 C27 H27A 109.5 . . ?
 C28 C27 H27B 109.5 . . ?
 C28 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C33 C32 H32 121.0 . . ?
 C31 C32 C33 117.9(8) . . ?
 C31 C32 H32 121.0 . . ?
 C28 C29 H29 120.1 . . ?
 C30 C29 C28 119.8(8) . . ?
 C30 C29 H29 120.1 . . ?
 C21 C26 C25 121.7(6) . . ?
 C21 C26 H26 119.2 . . ?
 C25 C26 H26 119.2 . . ?

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
 N4 C10 C9 N3 0.2(5) . . . . ?
 N1 C2 C3 N2 0.6(5) . . . . ?
 C15 C16 C17 C18 1.4(7) . . . . ?
 C15 C20 C19 C18 0.3(7) . . . . ?
 C8 N3 B1 N2 -15.6(6) . . . . ?
 C8 N3 B1 C15 103.5(4) . . . . ?
 C8 N3 B1 C22 -131.5(4) . . . . ?
 C8 N3 C9 C10 -0.1(5) . . . . ?
 C8 N4 C11 C14 71.3(5) . . . . ?
 C8 N4 C11 C12 -48.4(6) . . . . ?
 C8 N4 C11 C13 -169.4(5) . . . . ?
 C8 N4 C10 C9 -0.1(5) . . . . ?
 C1 N2 C3 C2 -0.8(4) . . . . ?
 C1 N2 B1 N3 19.8(6) . . . . ?
 C1 N2 B1 C15 -100.6(4) . . . . ?
 C1 N2 B1 C22 134.2(4) . . . . ?
 C1 N1 C2 C3 -0.2(4) . . . . ?
 C1 N1 C4 C7 -111.8(4) . . . . ?
 C1 N1 C4 C5 7.4(6) . . . . ?
 C1 N1 C4 C6 127.8(4) . . . . ?
 C2 N1 C1 Sb1 -171.9(3) . . . . ?
 C2 N1 C1 N2 -0.3(4) . . . . ?
 C2 N1 C4 C7 65.7(4) . . . . ?
 C2 N1 C4 C5 -175.0(4) . . . . ?
 C2 N1 C4 C6 -54.6(5) . . . . ?
 C4 N1 C1 Sb1 5.8(6) . . . . ?
 C4 N1 C1 N2 177.4(4) . . . . ?
 C4 N1 C2 C3 -178.3(3) . . . . ?
 C11 N4 C8 Sb1 -0.4(6) . . . . ?
 C11 N4 C8 N3 -178.8(3) . . . . ?
 C11 N4 C10 C9 178.8(4) . . . . ?
 C3 N2 C1 Sb1 172.7(3) . . . . ?
 C3 N2 C1 N1 0.7(4) . . . . ?
 C3 N2 B1 N3 -166.0(3) . . . . ?
 C3 N2 B1 C15 73.6(4) . . . . ?
 C3 N2 B1 C22 -51.6(4) . . . . ?
 C22 C23 C24 C25 2.4(8) . . . . ?
 C22 C21 C26 C25 0.6(12) . . . . ?
 B1 N2 C1 Sb1 -12.6(6) . . . . ?
 B1 N2 C1 N1 175.4(4) . . . . ?
 B1 N2 C3 C2 -176.5(3) . . . . ?
 B1 N3 C8 Sb1 5.6(6) . . . . ?
 B1 N3 C8 N4 -175.9(4) . . . . ?
 B1 N3 C9 C10 176.5(3) . . . . ?
 B1 C15 C16 C17 -177.0(4) . . . . ?
 B1 C15 C20 C19 176.3(4) . . . . ?
 B1 C22 C23 C24 -173.8(4) . . . . ?
 B1 C22 C21 C26 172.3(6) . . . . ?
 C10 N4 C8 Sb1 178.5(3) . . . . ?
 C10 N4 C8 N3 0.1(4) . . . . ?
 C10 N4 C11 C14 -107.4(5) . . . . ?
 C10 N4 C11 C12 132.9(5) . . . . ?
 C10 N4 C11 C13 11.9(6) . . . . ?
 C9 N3 C8 Sb1 -178.5(3) . . . . ?
 C9 N3 C8 N4 0.1(4) . . . . ?
 C9 N3 B1 N2 168.8(3) . . . . ?
 C9 N3 B1 C15 -72.0(4) . . . . ?
 C9 N3 B1 C22 52.9(4) . . . . ?
 C23 C22 B1 N2 -40.1(5) . . . . ?
 C23 C22 B1 N3 78.0(4) . . . . ?
 C23 C22 B1 C15 -160.7(3) . . . . ?
 C23 C22 C21 C26 -0.1(9) . . . . ?
 C23 C24 C25 C26 -1.8(10) . . . . ?
 C16 C15 B1 N2 101.7(4) . . . . ?
 C16 C15 B1 N3 -19.1(5) . . . . ?
 C16 C15 B1 C22 -137.9(4) . . . . ?
 C16 C15 C20 C19 0.6(6) . . . . ?
 C20 C15 B1 N2 -73.7(4) . . . . ?
 C20 C15 B1 N3 165.5(3) . . . . ?
 C20 C15 B1 C22 46.7(5) . . . . ?
 C20 C15 C16 C17 -1.4(6) . . . . ?
 C19 C18 C17 C16 -0.5(8) . . . . ?
 C24 C25 C26 C21 0.4(13) . . . . ?
 C17 C18 C19 C20 -0.3(8) . . . . ?
 C21 C22 B1 N2 147.9(4) . . . . ?
 C21 C22 B1 N3 -94.0(5) . . . . ?
 C21 C22 B1 C15 27.3(6) . . . . ?
 C21 C22 C23 C24 -1.4(6) . . . . ?
 C28 C33 C32 C31 -0.6(9) . . . . ?
 C33 C28 C29 C30 1.1(9) . . . . ?
 C30 C31 C32 C33 0.9(11) . . . . ?
 C31 C30 C29 C28 -0.8(12) . . . . ?
 C27 C28 C33 C32 -178.5(5) . . . . ?
 C27 C28 C29 C30 179.3(6) . . . . ?
 C29 C28 C33 C32 -0.4(8) . . . . ?
 C29 C30 C31 C32 -0.3(13) . . . . ?

_olex2_submission_original_sample_id  zjy_3_448_2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.317
_oxdiff_exptl_absorpt_empirical_full_min  0.715

#===END


data_1
_audit_creation_date               2024-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Zhou, J.' jyzhou9603@foxmail.com
;
Tsinghua University
College of Chemistry
Tsinghua University
Beijing
100084
China
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          zjy-3-454-2
_chemical_formula_moiety           '2(C26 H32 B N4 Sb)'
_chemical_formula_sum              'C52 H64 B2 N8 Sb2'
_chemical_formula_weight           1066.23
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb' 'Sb' -0.0562 5.8946
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.1261(3)
_cell_length_b                     11.3079(2)
_cell_length_c                     39.7146(9)
_cell_angle_alpha                  90
_cell_angle_beta                   97.649(2)
_cell_angle_gamma                  90
_cell_volume                       4952.1(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      11588
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        75.8440
_cell_measurement_theta_min        3.9860
_shelx_estimated_absorpt_T_max     0.916
_shelx_estimated_absorpt_T_min     0.094
_exptl_absorpt_coefficient_mu      8.981
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.74627
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.430
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2176
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.5
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0604
_diffrn_reflns_av_unetI/netI       0.0553
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         49
_diffrn_reflns_limit_l_min         -47
_diffrn_reflns_number              39824
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.010
_diffrn_reflns_theta_min           3.909
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.4273
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -52.00  32.00   0.75    5.00    --  -41.81  80.00 -27.00  112
  2  ω    -18.00  30.00   0.75    5.00    --   41.81 -80.00-150.00   64
  3  ω    103.00 170.50   0.75   22.00    --  110.95  80.00 -27.00   90
  4  ω     52.00  79.00   0.75   22.00    --  110.95 -80.00-150.00   36
  5  ω   -110.00 -20.00   0.75    5.00    --  -41.81 -57.00-120.00  120
  6  ω    -64.00  31.25   0.75    5.00    --  -41.81  38.00-150.00  127
  7  ω    -66.00  30.00   0.75    5.00    --  -41.81  38.00 120.00  128
  8  ω     58.00  96.25   0.75    5.00    --   41.81-125.00-180.00   51
  9  ω     52.00 103.00   0.75   22.00    --  110.95 -95.00 -60.00   68
 10  ω     41.00 100.25   0.75   22.00    --  110.95 -95.00  30.00   79
 11  ω    148.00 175.00   0.75   22.00    --  110.95  45.00  60.00   36
 12  ω     38.00 108.50   0.75   22.00    --  110.95-125.00-150.00   94
 13  ω    148.00 178.00   0.75   22.00    --  110.95  77.00 120.00   40
 14  ω     59.00 144.50   0.75   22.00    --  110.95  15.00  90.00  114
 15  ω     77.00 105.50   0.75   22.00    --  110.95 -95.00  60.00   38
 16  ω     85.00 175.00   0.75   22.00    --  110.95  45.00 120.00  120
 17  ω     40.00 136.00   0.75   22.00    --  110.95 -45.00-180.00  128
 18  ω     86.00 111.50   0.75   22.00    --  110.95-125.00 -90.00   34
 19  ω    104.00 142.25   0.75   22.00    --  110.95 125.00 -90.00   51
 20  ω     51.00 105.00   0.75   22.00    --  110.95 -95.00 -30.00   72
 21  ω    100.00 139.00   0.75   22.00    --  110.95 -61.00   0.00   52
 22  ω     29.00  64.25   0.75   22.00    --  110.95 -95.00  90.00   47
 23  ω     80.00 105.50   0.75   22.00    --  110.95 -95.00  90.00   34
 24  ω     55.00  81.25   0.75   22.00    --  110.95 -61.00   0.00   35
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0074767000
_diffrn_orient_matrix_UB_12        -0.0015534000
_diffrn_orient_matrix_UB_13        -0.0389763000
_diffrn_orient_matrix_UB_21        -0.0723060000
_diffrn_orient_matrix_UB_22        0.1165970000
_diffrn_orient_matrix_UB_23        -0.0020162000
_diffrn_orient_matrix_UB_31        0.1194569000
_diffrn_orient_matrix_UB_32        0.0704541000
_diffrn_orient_matrix_UB_33        0.0024333000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8454
_reflns_number_total               10451
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.577
_refine_diff_density_min           -2.240
_refine_diff_density_rms           0.150
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.083
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       590
_refine_ls_number_reflns           10451
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0803
_refine_ls_R_factor_gt             0.0645
_refine_ls_restrained_S_all        1.083
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0915P)²+27.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1727
_refine_ls_wR_factor_ref           0.1916
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8749(11)
 0.1251(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C6(H6), C27(H27), C5(H5), C52(H52), C3(H3), C32(H32), C2(H2),
 C28(H28), C8(H8), C50(H50), C42(H42), C44(H44), C11(H11), C13(H13), C48(H48),
 C51(H51), C43(H43), C10(H10), C9(H9), C49(H49), C15(H15), C17(H17), C18(H18),
 C12(H12), C46(H46), C45(H45), C16(H16)
3.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C35(H35a,H35b,H35c), C34(H34a,H34b,H34c), C39(H39a,H39b,
 H39c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C23(H23a,H23b,H23c), C20(H20a,
 H20b,H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C26(H26a,H26b,H26c),
 C40(H40a,H40b,H40c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Sb1 Sb 0.49926(4) 0.73909(4) 0.32194(2) 0.02579(14) Uani 1 1 d . . . . .
 Sb2 Sb 1.06585(4) 0.23840(4) 0.32273(2) 0.02622(14) Uani 1 1 d . . . . .
 N4 N 0.5306(6) 0.5263(5) 0.37490(16) 0.0246(12) Uani 1 1 d . . . . .
 N8 N 1.0860(6) 0.0272(5) 0.37613(16) 0.0247(12) Uani 1 1 d . . . . .
 N3 N 0.6158(6) 0.6890(5) 0.39646(16) 0.0233(12) Uani 1 1 d . . . . .
 N6 N 0.9324(6) 0.3875(5) 0.37227(17) 0.0254(13) Uani 1 1 d . . . . .
 N7 N 1.0142(5) 0.1882(5) 0.39677(16) 0.0228(12) Uani 1 1 d . . . . .
 N2 N 0.6803(5) 0.8858(5) 0.37182(16) 0.0222(12) Uani 1 1 d . . . . .
 C4 C 0.5515(6) 0.6435(6) 0.36803(19) 0.0230(14) Uani 1 1 d . . . . .
 N1 N 0.6651(6) 0.9698(6) 0.32176(17) 0.0267(13) Uani 1 1 d . . . . .
 C37 C 1.1321(8) -0.0620(7) 0.3526(2) 0.0302(16) Uani 1 1 d . . . . .
 N5 N 0.9019(6) 0.4704(6) 0.32200(17) 0.0266(13) Uani 1 1 d . . . . .
 C30 C 1.0565(6) 0.1433(6) 0.36917(19) 0.0233(14) Uani 1 1 d . . . . .
 C29 C 0.9591(6) 0.3779(6) 0.34018(19) 0.0231(14) Uani 1 1 d . . . . .
 C31 C 1.0186(7) 0.0995(7) 0.4213(2) 0.0270(15) Uani 1 1 d . . . . .
 H31 H 0.994711 0.107240 0.443273 0.032 Uiso 1 1 calc R U . . .
 C6 C 0.6356(7) 0.6008(7) 0.4207(2) 0.0270(15) Uani 1 1 d . . . . .
 H6 H 0.678791 0.609437 0.442820 0.032 Uiso 1 1 calc R U . . .
 C27 C 0.8401(7) 0.5370(7) 0.3434(2) 0.0317(17) Uani 1 1 d . . . . .
 H27 H 0.793213 0.605897 0.337444 0.038 Uiso 1 1 calc R U . . .
 C5 C 0.5837(7) 0.5011(7) 0.4076(2) 0.0278(15) Uani 1 1 d . . . . .
 H5 H 0.583352 0.426758 0.418681 0.033 Uiso 1 1 calc R U . . .
 C52 C 0.9076(7) 0.4079(7) 0.4600(2) 0.0292(16) Uani 1 1 d . . . . .
 H52 H 0.975690 0.459332 0.462987 0.035 Uiso 1 1 calc R U . . .
 C3 C 0.7574(7) 0.9816(7) 0.3740(2) 0.0287(16) Uani 1 1 d . . . . .
 H3 H 0.808264 1.006556 0.393836 0.034 Uiso 1 1 calc R U . . .
 C47 C 0.8957(7) 0.3279(7) 0.43315(19) 0.0249(14) Uani 1 1 d . . . . .
 C32 C 1.0623(7) 0.0019(7) 0.4085(2) 0.0283(15) Uani 1 1 d . . . . .
 H32 H 1.074872 -0.072093 0.419689 0.034 Uiso 1 1 calc R U . . .
 C2 C 0.7488(7) 1.0338(7) 0.3434(2) 0.0306(16) Uani 1 1 d . . . . .
 H2 H 0.791991 1.101811 0.337719 0.037 Uiso 1 1 calc R U . . .
 C33 C 0.9016(8) 0.4963(7) 0.2848(2) 0.0315(16) Uani 1 1 d . . . . .
 C25 C 0.5495(9) 0.4028(8) 0.3247(2) 0.0390(19) Uani 1 1 d . . . . .
 H25A H 0.621943 0.363214 0.336126 0.059 Uiso 1 1 calc R U . . .
 H25B H 0.573493 0.474409 0.313334 0.059 Uiso 1 1 calc R U . . .
 H25C H 0.506405 0.349381 0.307753 0.059 Uiso 1 1 calc R U . . .
 C28 C 0.8589(7) 0.4858(7) 0.3742(2) 0.0300(16) Uani 1 1 d . . . . .
 H28 H 0.827233 0.512428 0.393945 0.036 Uiso 1 1 calc R U . . .
 C14 C 0.7690(7) 0.8249(6) 0.4326(2) 0.0254(14) Uani 1 1 d . . . . .
 C41 C 1.1204(7) 0.3829(7) 0.4196(2) 0.0269(15) Uani 1 1 d . . . . .
 C8 C 0.4977(7) 1.0035(7) 0.4094(2) 0.0317(17) Uani 1 1 d . . . . .
 H8 H 0.532671 1.042200 0.391834 0.038 Uiso 1 1 calc R U . . .
 C1 C 0.6238(7) 0.8783(6) 0.33969(18) 0.0233(14) Uani 1 1 d . . . . .
 C50 C 0.7243(7) 0.3382(8) 0.4797(2) 0.0329(17) Uani 1 1 d . . . . .
 H50 H 0.668066 0.340857 0.495740 0.040 Uiso 1 1 calc R U . . .
 C42 C 1.1567(8) 0.4951(8) 0.4105(2) 0.0353(18) Uani 1 1 d . . . . .
 H42 H 1.105822 0.537544 0.393509 0.042 Uiso 1 1 calc R U . . .
 C35 C 0.8372(9) 0.6137(8) 0.2762(3) 0.041(2) Uani 1 1 d . . . . .
 H35A H 0.839557 0.632291 0.252194 0.061 Uiso 1 1 calc R U . . .
 H35B H 0.877987 0.676492 0.290390 0.061 Uiso 1 1 calc R U . . .
 H35C H 0.752625 0.607633 0.280446 0.061 Uiso 1 1 calc R U . . .
 C34 C 0.8329(10) 0.3985(9) 0.2641(2) 0.044(2) Uani 1 1 d . . . . .
 H34A H 0.752176 0.389784 0.271127 0.066 Uiso 1 1 calc R U . . .
 H34B H 0.877553 0.323955 0.268020 0.066 Uiso 1 1 calc R U . . .
 H34C H 0.824904 0.418783 0.239959 0.066 Uiso 1 1 calc R U . . .
 C44 C 1.3409(8) 0.4872(9) 0.4490(2) 0.0379(19) Uani 1 1 d . . . . .
 H44 H 1.415440 0.522013 0.458595 0.046 Uiso 1 1 calc R U . . .
 C11 C 0.3909(9) 0.8957(9) 0.4602(3) 0.046(2) Uani 1 1 d . . . . .
 H11 H 0.353804 0.857609 0.477497 0.055 Uiso 1 1 calc R U . . .
 C39 C 1.2352(8) -0.0097(8) 0.3361(2) 0.0376(19) Uani 1 1 d . . . . .
 H39A H 1.202498 0.046410 0.318425 0.056 Uiso 1 1 calc R U . . .
 H39B H 1.278350 -0.073110 0.325953 0.056 Uiso 1 1 calc R U . . .
 H39C H 1.291368 0.031571 0.353314 0.056 Uiso 1 1 calc R U . . .
 C13 C 0.8708(7) 0.7555(7) 0.4284(2) 0.0284(15) Uani 1 1 d . . . . .
 H13 H 0.868409 0.708174 0.408523 0.034 Uiso 1 1 calc R U . . .
 C48 C 0.7932(7) 0.2546(7) 0.4299(2) 0.0289(15) Uani 1 1 d . . . . .
 H48 H 0.780494 0.201071 0.411288 0.035 Uiso 1 1 calc R U . . .
 C51 C 0.8221(8) 0.4145(8) 0.4827(2) 0.0339(17) Uani 1 1 d . . . . .
 H51 H 0.831229 0.471969 0.500324 0.041 Uiso 1 1 calc R U . . .
 C19 C 0.6318(7) 0.9959(7) 0.2847(2) 0.0321(17) Uani 1 1 d . . . . .
 C43 C 1.2637(9) 0.5475(8) 0.4250(3) 0.042(2) Uani 1 1 d . . . . .
 H43 H 1.283804 0.625016 0.418415 0.050 Uiso 1 1 calc R U . . .
 C36 C 1.0318(9) 0.5069(10) 0.2773(3) 0.046(2) Uani 1 1 d . . . . .
 H36A H 1.032008 0.534557 0.253919 0.069 Uiso 1 1 calc R U . . .
 H36B H 1.071486 0.429507 0.280067 0.069 Uiso 1 1 calc R U . . .
 H36C H 1.075842 0.563590 0.293067 0.069 Uiso 1 1 calc R U . . .
 C38 C 1.0254(9) -0.0996(8) 0.3261(3) 0.043(2) Uani 1 1 d . . . . .
 H38A H 0.962258 -0.136315 0.337670 0.064 Uiso 1 1 calc R U . . .
 H38B H 1.053831 -0.156532 0.310358 0.064 Uiso 1 1 calc R U . . .
 H38C H 0.991974 -0.029951 0.313510 0.064 Uiso 1 1 calc R U . . .
 C10 C 0.3588(8) 1.0104(8) 0.4509(3) 0.040(2) Uani 1 1 d . . . . .
 H10 H 0.301889 1.052551 0.462173 0.048 Uiso 1 1 calc R U . . .
 C23 C 0.3458(8) 0.4860(7) 0.3345(2) 0.0356(19) Uani 1 1 d . . . . .
 H23A H 0.303030 0.521791 0.351988 0.053 Uiso 1 1 calc R U . . .
 H23B H 0.296442 0.421990 0.323230 0.053 Uiso 1 1 calc R U . . .
 H23C H 0.360200 0.546080 0.317733 0.053 Uiso 1 1 calc R U . . .
 C9 C 0.4108(8) 1.0621(8) 0.4251(3) 0.039(2) Uani 1 1 d . . . . .
 H9 H 0.386815 1.139641 0.417802 0.047 Uiso 1 1 calc R U . . .
 C49 C 0.7087(7) 0.2578(7) 0.4532(2) 0.0309(16) Uani 1 1 d . . . . .
 H49 H 0.641527 0.205270 0.450782 0.037 Uiso 1 1 calc R U . . .
 C15 C 0.7778(7) 0.8952(7) 0.4618(2) 0.0304(16) Uani 1 1 d . . . . .
 H15 H 0.710934 0.943213 0.465690 0.036 Uiso 1 1 calc R U . . .
 C17 C 0.9801(8) 0.8240(8) 0.4808(2) 0.0352(18) Uani 1 1 d . . . . .
 H17 H 1.050210 0.822622 0.497332 0.042 Uiso 1 1 calc R U . . .
 C20 C 0.6884(9) 1.1140(9) 0.2762(2) 0.041(2) Uani 1 1 d . . . . .
 H20A H 0.656564 1.177455 0.289332 0.061 Uiso 1 1 calc R U . . .
 H20B H 0.668125 1.130270 0.251908 0.061 Uiso 1 1 calc R U . . .
 H20C H 0.776684 1.109629 0.282046 0.061 Uiso 1 1 calc R U . . .
 C7 C 0.5352(7) 0.8880(7) 0.4188(2) 0.0256(15) Uani 1 1 d . . . . .
 C18 C 0.9752(7) 0.7534(7) 0.4521(2) 0.0327(16) Uani 1 1 d . . . . .
 H18 H 1.041794 0.704343 0.448648 0.039 Uiso 1 1 calc R U . . .
 C24 C 0.4660(7) 0.4365(7) 0.3509(2) 0.0289(16) Uani 1 1 d . . . . .
 B2 B 0.9909(8) 0.3217(7) 0.4055(2) 0.0238(16) Uani 1 1 d . . . . .
 C12 C 0.4775(8) 0.8353(8) 0.4444(2) 0.0375(19) Uani 1 1 d . . . . .
 H12 H 0.497885 0.756451 0.451153 0.045 Uiso 1 1 calc R U . . .
 C46 C 1.2015(8) 0.3244(8) 0.4443(2) 0.0355(18) Uani 1 1 d . . . . .
 H46 H 1.181824 0.246964 0.451007 0.043 Uiso 1 1 calc R U . . .
 C21 C 0.4934(8) 1.0083(10) 0.2769(3) 0.047(2) Uani 1 1 d . . . . .
 H21A H 0.455117 0.931980 0.280272 0.070 Uiso 1 1 calc R U . . .
 H21B H 0.471699 1.033633 0.253235 0.070 Uiso 1 1 calc R U . . .
 H21C H 0.465009 1.067340 0.292078 0.070 Uiso 1 1 calc R U . . .
 C22 C 0.6806(10) 0.8981(9) 0.2637(2) 0.045(2) Uani 1 1 d . . . . .
 H22A H 0.769260 0.895605 0.268624 0.067 Uiso 1 1 calc R U . . .
 H22B H 0.656945 0.914185 0.239471 0.067 Uiso 1 1 calc R U . . .
 H22C H 0.646972 0.821831 0.269507 0.067 Uiso 1 1 calc R U . . .
 C26 C 0.4405(10) 0.3266(8) 0.3712(2) 0.043(2) Uani 1 1 d . . . . .
 H26A H 0.517238 0.287507 0.379604 0.065 Uiso 1 1 calc R U . . .
 H26B H 0.389021 0.272042 0.356466 0.065 Uiso 1 1 calc R U . . .
 H26C H 0.398973 0.349776 0.390397 0.065 Uiso 1 1 calc R U . . .
 B1 B 0.6489(7) 0.8221(7) 0.4050(2) 0.0236(16) Uani 1 1 d . . . . .
 C45 C 1.3094(8) 0.3754(9) 0.4592(3) 0.040(2) Uani 1 1 d . . . . .
 H45 H 1.360974 0.333963 0.476241 0.048 Uiso 1 1 calc R U . . .
 C40 C 1.1801(10) -0.1700(8) 0.3739(3) 0.046(2) Uani 1 1 d . . . . .
 H40A H 1.239425 -0.144014 0.392939 0.069 Uiso 1 1 calc R U . . .
 H40B H 1.219000 -0.224982 0.359618 0.069 Uiso 1 1 calc R U . . .
 H40C H 1.112517 -0.209871 0.382686 0.069 Uiso 1 1 calc R U . . .
 C16 C 0.8837(8) 0.8962(8) 0.4855(2) 0.0355(18) Uani 1 1 d . . . . .
 H16 H 0.888950 0.946783 0.504713 0.043 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Sb1 C4 2.138(7) . ?
 Sb1 C1 2.153(7) . ?
 Sb2 C30 2.149(7) . ?
 Sb2 C29 2.144(7) . ?
 N4 C4 1.379(9) . ?
 N4 C5 1.381(10) . ?
 N4 C24 1.508(10) . ?
 N8 C37 1.509(9) . ?
 N8 C30 1.372(9) . ?
 N8 C32 1.374(10) . ?
 N3 C4 1.355(10) . ?
 N3 C6 1.382(10) . ?
 N3 B1 1.575(10) . ?
 N6 C29 1.351(10) . ?
 N6 C28 1.388(10) . ?
 N6 B2 1.579(11) . ?
 N7 C30 1.348(10) . ?
 N7 C31 1.394(10) . ?
 N7 B2 1.578(10) . ?
 N2 C3 1.377(10) . ?
 N2 C1 1.348(10) . ?
 N2 B1 1.580(10) . ?
 N1 C2 1.384(10) . ?
 N1 C1 1.370(10) . ?
 N1 C19 1.498(11) . ?
 C37 C39 1.515(12) . ?
 C37 C38 1.539(12) . ?
 C37 C40 1.540(12) . ?
 N5 C29 1.378(9) . ?
 N5 C27 1.385(10) . ?
 N5 C33 1.504(10) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.334(11) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.340(11) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.344(12) . ?
 C5 H5 0.9500 . ?
 C52 H52 0.9500 . ?
 C52 C47 1.391(11) . ?
 C52 C51 1.398(11) . ?
 C3 H3 0.9500 . ?
 C3 C2 1.342(12) . ?
 C47 C48 1.402(11) . ?
 C47 B2 1.625(11) . ?
 C32 H32 0.9500 . ?
 C2 H2 0.9500 . ?
 C33 C35 1.525(12) . ?
 C33 C34 1.521(13) . ?
 C33 C36 1.524(12) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C25 C24 1.533(11) . ?
 C28 H28 0.9500 . ?
 C14 C13 1.407(11) . ?
 C14 C15 1.397(11) . ?
 C14 B1 1.613(11) . ?
 C41 C42 1.395(11) . ?
 C41 B2 1.629(11) . ?
 C41 C46 1.405(12) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.386(12) . ?
 C8 C7 1.406(11) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.382(12) . ?
 C50 C49 1.385(12) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.385(13) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C44 H44 0.9500 . ?
 C44 C43 1.377(15) . ?
 C44 C45 1.387(14) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.383(14) . ?
 C11 C12 1.395(13) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C13 H13 0.9500 . ?
 C13 C18 1.395(11) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.405(10) . ?
 C51 H51 0.9500 . ?
 C19 C20 1.533(12) . ?
 C19 C21 1.536(12) . ?
 C19 C22 1.529(13) . ?
 C43 H43 0.9500 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.375(14) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C23 C24 1.514(12) . ?
 C9 H9 0.9500 . ?
 C49 H49 0.9500 . ?
 C15 H15 0.9500 . ?
 C15 C16 1.407(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.387(13) . ?
 C17 C16 1.380(13) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C7 C12 1.405(12) . ?
 C7 B1 1.626(11) . ?
 C18 H18 0.9500 . ?
 C24 C26 1.528(11) . ?
 C12 H12 0.9500 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.391(12) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C45 H45 0.9500 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C16 H16 0.9500 . ?

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
 C4 Sb1 C1 90.0(3) . . ?
 C29 Sb2 C30 89.9(3) . . ?
 C4 N4 C5 108.8(6) . . ?
 C4 N4 C24 126.9(6) . . ?
 C5 N4 C24 124.3(6) . . ?
 C30 N8 C37 127.3(6) . . ?
 C30 N8 C32 108.5(6) . . ?
 C32 N8 C37 124.2(6) . . ?
 C4 N3 C6 108.9(6) . . ?
 C4 N3 B1 128.6(6) . . ?
 C6 N3 B1 121.9(6) . . ?
 C29 N6 C28 108.8(6) . . ?
 C29 N6 B2 129.3(6) . . ?
 C28 N6 B2 120.8(6) . . ?
 C30 N7 C31 108.3(6) . . ?
 C30 N7 B2 128.7(6) . . ?
 C31 N7 B2 121.7(6) . . ?
 C3 N2 B1 120.8(6) . . ?
 C1 N2 C3 108.5(6) . . ?
 C1 N2 B1 129.3(6) . . ?
 N4 C4 Sb1 128.4(5) . . ?
 N3 C4 Sb1 125.1(5) . . ?
 N3 C4 N4 106.5(6) . . ?
 C2 N1 C19 124.4(7) . . ?
 C1 N1 C2 108.4(7) . . ?
 C1 N1 C19 127.1(7) . . ?
 N8 C37 C39 110.3(7) . . ?
 N8 C37 C38 108.2(7) . . ?
 N8 C37 C40 108.2(7) . . ?
 C39 C37 C38 111.8(8) . . ?
 C39 C37 C40 108.7(7) . . ?
 C38 C37 C40 109.6(8) . . ?
 C29 N5 C27 108.9(6) . . ?
 C29 N5 C33 127.1(7) . . ?
 C27 N5 C33 124.0(7) . . ?
 N8 C30 Sb2 127.9(5) . . ?
 N7 C30 Sb2 124.8(5) . . ?
 N7 C30 N8 107.2(6) . . ?
 N6 C29 Sb2 124.4(5) . . ?
 N6 C29 N5 106.8(6) . . ?
 N5 C29 Sb2 128.8(5) . . ?
 N7 C31 H31 126.0 . . ?
 C32 C31 N7 108.0(7) . . ?
 C32 C31 H31 126.0 . . ?
 N3 C6 H6 125.8 . . ?
 C5 C6 N3 108.4(7) . . ?
 C5 C6 H6 125.8 . . ?
 N5 C27 H27 126.4 . . ?
 C28 C27 N5 107.1(7) . . ?
 C28 C27 H27 126.4 . . ?
 N4 C5 H5 126.3 . . ?
 C6 C5 N4 107.4(7) . . ?
 C6 C5 H5 126.3 . . ?
 C47 C52 H52 119.1 . . ?
 C47 C52 C51 121.8(8) . . ?
 C51 C52 H52 119.1 . . ?
 N2 C3 H3 125.7 . . ?
 C2 C3 N2 108.7(7) . . ?
 C2 C3 H3 125.7 . . ?
 C52 C47 C48 116.7(7) . . ?
 C52 C47 B2 122.8(7) . . ?
 C48 C47 B2 120.4(7) . . ?
 N8 C32 H32 126.0 . . ?
 C31 C32 N8 108.0(7) . . ?
 C31 C32 H32 126.0 . . ?
 N1 C2 H2 126.5 . . ?
 C3 C2 N1 107.1(7) . . ?
 C3 C2 H2 126.5 . . ?
 N5 C33 C35 109.3(7) . . ?
 N5 C33 C34 108.9(7) . . ?
 N5 C33 C36 109.3(7) . . ?
 C34 C33 C35 108.9(7) . . ?
 C34 C33 C36 111.9(8) . . ?
 C36 C33 C35 108.5(7) . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 N6 C28 H28 125.8 . . ?
 C27 C28 N6 108.4(7) . . ?
 C27 C28 H28 125.8 . . ?
 C13 C14 B1 121.0(7) . . ?
 C15 C14 C13 116.6(7) . . ?
 C15 C14 B1 122.4(7) . . ?
 C42 C41 B2 124.8(7) . . ?
 C42 C41 C46 115.4(8) . . ?
 C46 C41 B2 119.7(7) . . ?
 C9 C8 H8 119.2 . . ?
 C9 C8 C7 121.7(8) . . ?
 C7 C8 H8 119.2 . . ?
 N2 C1 Sb1 123.7(5) . . ?
 N2 C1 N1 107.3(6) . . ?
 N1 C1 Sb1 128.9(5) . . ?
 C51 C50 H50 120.2 . . ?
 C51 C50 C49 119.5(7) . . ?
 C49 C50 H50 120.2 . . ?
 C41 C42 H42 118.6 . . ?
 C43 C42 C41 122.9(9) . . ?
 C43 C42 H42 118.6 . . ?
 C33 C35 H35A 109.5 . . ?
 C33 C35 H35B 109.5 . . ?
 C33 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C43 C44 H44 120.2 . . ?
 C43 C44 C45 119.7(8) . . ?
 C45 C44 H44 120.2 . . ?
 C10 C11 H11 119.7 . . ?
 C10 C11 C12 120.6(9) . . ?
 C12 C11 H11 119.7 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C14 C13 H13 118.7 . . ?
 C18 C13 C14 122.7(7) . . ?
 C18 C13 H13 118.7 . . ?
 C47 C48 H48 119.0 . . ?
 C47 C48 C49 122.0(7) . . ?
 C49 C48 H48 119.0 . . ?
 C52 C51 H51 119.8 . . ?
 C50 C51 C52 120.5(8) . . ?
 C50 C51 H51 119.8 . . ?
 N1 C19 C20 109.4(7) . . ?
 N1 C19 C21 109.2(7) . . ?
 N1 C19 C22 109.5(7) . . ?
 C20 C19 C21 107.8(7) . . ?
 C22 C19 C20 108.9(7) . . ?
 C22 C19 C21 112.0(8) . . ?
 C42 C43 H43 120.0 . . ?
 C44 C43 C42 120.0(9) . . ?
 C44 C43 H43 120.0 . . ?
 C33 C36 H36A 109.5 . . ?
 C33 C36 H36B 109.5 . . ?
 C33 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C11 C10 H10 120.7 . . ?
 C9 C10 C11 118.6(8) . . ?
 C9 C10 H10 120.7 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C24 C23 H23A 109.5 . . ?
 C24 C23 H23B 109.5 . . ?
 C24 C23 H23C 109.5 . . ?
 C8 C9 H9 119.3 . . ?
 C10 C9 C8 121.3(8) . . ?
 C10 C9 H9 119.3 . . ?
 C50 C49 C48 119.5(7) . . ?
 C50 C49 H49 120.3 . . ?
 C48 C49 H49 120.3 . . ?
 C14 C15 H15 119.4 . . ?
 C14 C15 C16 121.3(8) . . ?
 C16 C15 H15 119.4 . . ?
 C18 C17 H17 119.9 . . ?
 C16 C17 H17 119.9 . . ?
 C16 C17 C18 120.3(8) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C8 C7 B1 123.5(7) . . ?
 C12 C7 C8 116.0(7) . . ?
 C12 C7 B1 120.1(7) . . ?
 C13 C18 H18 120.5 . . ?
 C17 C18 C13 118.9(8) . . ?
 C17 C18 H18 120.5 . . ?
 N4 C24 C25 108.4(6) . . ?
 N4 C24 C23 110.0(6) . . ?
 N4 C24 C26 108.7(7) . . ?
 C23 C24 C25 112.4(8) . . ?
 C23 C24 C26 108.1(7) . . ?
 C26 C24 C25 109.1(7) . . ?
 N6 B2 C47 108.1(6) . . ?
 N6 B2 C41 109.5(6) . . ?
 N7 B2 N6 109.2(6) . . ?
 N7 B2 C47 109.4(6) . . ?
 N7 B2 C41 108.6(6) . . ?
 C47 B2 C41 112.1(6) . . ?
 C11 C12 C7 121.8(8) . . ?
 C11 C12 H12 119.1 . . ?
 C7 C12 H12 119.1 . . ?
 C41 C46 H46 118.7 . . ?
 C45 C46 C41 122.7(8) . . ?
 C45 C46 H46 118.7 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C19 C22 H22A 109.5 . . ?
 C19 C22 H22B 109.5 . . ?
 C19 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C24 C26 H26A 109.5 . . ?
 C24 C26 H26B 109.5 . . ?
 C24 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 N3 B1 N2 109.2(6) . . ?
 N3 B1 C14 108.3(6) . . ?
 N3 B1 C7 109.9(6) . . ?
 N2 B1 C14 107.7(6) . . ?
 N2 B1 C7 109.9(6) . . ?
 C14 B1 C7 111.8(6) . . ?
 C44 C45 C46 119.4(9) . . ?
 C44 C45 H45 120.3 . . ?
 C46 C45 H45 120.3 . . ?
 C37 C40 H40A 109.5 . . ?
 C37 C40 H40B 109.5 . . ?
 C37 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C15 C16 H16 119.9 . . ?
 C17 C16 C15 120.2(8) . . ?
 C17 C16 H16 119.9 . . ?

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
 N3 C6 C5 N4 0.0(9) . . . . ?
 N7 C31 C32 N8 0.1(9) . . . . ?
 N2 C3 C2 N1 0.0(9) . . . . ?
 C4 N4 C5 C6 0.4(9) . . . . ?
 C4 N4 C24 C25 73.2(9) . . . . ?
 C4 N4 C24 C23 -50.0(10) . . . . ?
 C4 N4 C24 C26 -168.3(7) . . . . ?
 C4 N3 C6 C5 -0.3(9) . . . . ?
 C4 N3 B1 N2 -38.8(9) . . . . ?
 C4 N3 B1 C14 -155.8(7) . . . . ?
 C4 N3 B1 C7 81.8(9) . . . . ?
 C37 N8 C30 Sb2 -0.1(11) . . . . ?
 C37 N8 C30 N7 177.3(7) . . . . ?
 C37 N8 C32 C31 -177.6(7) . . . . ?
 N5 C27 C28 N6 0.1(10) . . . . ?
 C30 N8 C37 C39 48.3(10) . . . . ?
 C30 N8 C37 C38 -74.3(10) . . . . ?
 C30 N8 C37 C40 167.0(8) . . . . ?
 C30 N8 C32 C31 0.3(9) . . . . ?
 C30 N7 C31 C32 -0.4(9) . . . . ?
 C30 N7 B2 N6 40.9(10) . . . . ?
 C30 N7 B2 C47 159.0(7) . . . . ?
 C30 N7 B2 C41 -78.5(9) . . . . ?
 C29 N6 C28 C27 0.0(9) . . . . ?
 C29 N6 B2 N7 -40.5(10) . . . . ?
 C29 N6 B2 C47 -159.4(7) . . . . ?
 C29 N6 B2 C41 78.2(9) . . . . ?
 C29 N5 C27 C28 -0.2(9) . . . . ?
 C29 N5 C33 C35 -174.6(7) . . . . ?
 C29 N5 C33 C34 66.5(10) . . . . ?
 C29 N5 C33 C36 -56.0(11) . . . . ?
 C31 N7 C30 Sb2 178.1(5) . . . . ?
 C31 N7 C30 N8 0.6(8) . . . . ?
 C31 N7 B2 N6 -154.1(6) . . . . ?
 C31 N7 B2 C47 -36.0(9) . . . . ?
 C31 N7 B2 C41 86.6(8) . . . . ?
 C6 N3 C4 Sb1 -178.2(5) . . . . ?
 C6 N3 C4 N4 0.5(8) . . . . ?
 C6 N3 B1 N2 151.2(6) . . . . ?
 C6 N3 B1 C14 34.2(9) . . . . ?
 C6 N3 B1 C7 -88.2(8) . . . . ?
 C27 N5 C29 Sb2 178.1(6) . . . . ?
 C27 N5 C29 N6 0.2(9) . . . . ?
 C27 N5 C33 C35 7.1(11) . . . . ?
 C27 N5 C33 C34 -111.8(9) . . . . ?
 C27 N5 C33 C36 125.7(9) . . . . ?
 C5 N4 C4 Sb1 178.1(5) . . . . ?
 C5 N4 C4 N3 -0.5(8) . . . . ?
 C5 N4 C24 C25 -103.8(8) . . . . ?
 C5 N4 C24 C23 133.0(8) . . . . ?
 C5 N4 C24 C26 14.7(10) . . . . ?
 C52 C47 C48 C49 -2.5(12) . . . . ?
 C52 C47 B2 N6 -101.0(8) . . . . ?
 C52 C47 B2 N7 140.2(7) . . . . ?
 C52 C47 B2 C41 19.8(10) . . . . ?
 C3 N2 C1 Sb1 177.1(5) . . . . ?
 C3 N2 C1 N1 -0.3(8) . . . . ?
 C3 N2 B1 N3 -152.9(6) . . . . ?
 C3 N2 B1 C14 -35.5(9) . . . . ?
 C3 N2 B1 C7 86.5(8) . . . . ?
 C47 C52 C51 C50 2.2(13) . . . . ?
 C47 C48 C49 C50 2.1(13) . . . . ?
 C32 N8 C37 C39 -134.2(8) . . . . ?
 C32 N8 C37 C38 103.2(9) . . . . ?
 C32 N8 C37 C40 -15.5(11) . . . . ?
 C32 N8 C30 Sb2 -177.9(5) . . . . ?
 C32 N8 C30 N7 -0.6(8) . . . . ?
 C2 N1 C1 Sb1 -176.9(6) . . . . ?
 C2 N1 C1 N2 0.3(8) . . . . ?
 C2 N1 C19 C20 -9.0(11) . . . . ?
 C2 N1 C19 C21 -126.7(8) . . . . ?
 C2 N1 C19 C22 110.3(9) . . . . ?
 C33 N5 C29 Sb2 -0.4(11) . . . . ?
 C33 N5 C29 N6 -178.4(7) . . . . ?
 C33 N5 C27 C28 178.4(7) . . . . ?
 C28 N6 C29 Sb2 -178.2(5) . . . . ?
 C28 N6 C29 N5 -0.1(8) . . . . ?
 C28 N6 B2 N7 153.4(7) . . . . ?
 C28 N6 B2 C47 34.5(9) . . . . ?
 C28 N6 B2 C41 -87.9(8) . . . . ?
 C14 C13 C18 C17 -1.2(13) . . . . ?
 C14 C15 C16 C17 -2.2(13) . . . . ?
 C41 C42 C43 C44 1.6(14) . . . . ?
 C41 C46 C45 C44 -1.6(14) . . . . ?
 C8 C7 C12 C11 -2.0(14) . . . . ?
 C8 C7 B1 N3 -138.7(7) . . . . ?
 C8 C7 B1 N2 -18.5(10) . . . . ?
 C8 C7 B1 C14 101.0(9) . . . . ?
 C1 N2 C3 C2 0.2(9) . . . . ?
 C1 N2 B1 N3 42.7(9) . . . . ?
 C1 N2 B1 C14 160.0(7) . . . . ?
 C1 N2 B1 C7 -78.0(9) . . . . ?
 C1 N1 C2 C3 -0.2(9) . . . . ?
 C1 N1 C19 C20 173.9(7) . . . . ?
 C1 N1 C19 C21 56.2(10) . . . . ?
 C1 N1 C19 C22 -66.8(10) . . . . ?
 C42 C41 B2 N6 17.9(10) . . . . ?
 C42 C41 B2 N7 137.0(8) . . . . ?
 C42 C41 B2 C47 -102.0(9) . . . . ?
 C42 C41 C46 C45 1.4(13) . . . . ?
 C11 C10 C9 C8 -2.7(16) . . . . ?
 C13 C14 C15 C16 0.2(12) . . . . ?
 C13 C14 B1 N3 47.4(9) . . . . ?
 C13 C14 B1 N2 -70.5(9) . . . . ?
 C13 C14 B1 C7 168.6(7) . . . . ?
 C48 C47 B2 N6 76.1(8) . . . . ?
 C48 C47 B2 N7 -42.6(10) . . . . ?
 C48 C47 B2 C41 -163.1(7) . . . . ?
 C51 C52 C47 C48 0.3(12) . . . . ?
 C51 C52 C47 B2 177.6(7) . . . . ?
 C51 C50 C49 C48 0.4(13) . . . . ?
 C19 N1 C2 C3 -177.8(7) . . . . ?
 C19 N1 C1 Sb1 0.6(11) . . . . ?
 C19 N1 C1 N2 177.8(7) . . . . ?
 C43 C44 C45 C46 1.8(14) . . . . ?
 C10 C11 C12 C7 0.3(16) . . . . ?
 C9 C8 C7 C12 1.5(13) . . . . ?
 C9 C8 C7 B1 -171.5(8) . . . . ?
 C49 C50 C51 C52 -2.5(13) . . . . ?
 C15 C14 C13 C18 1.5(12) . . . . ?
 C15 C14 B1 N3 -132.5(7) . . . . ?
 C15 C14 B1 N2 109.6(8) . . . . ?
 C15 C14 B1 C7 -11.3(10) . . . . ?
 C7 C8 C9 C10 0.9(15) . . . . ?
 C18 C17 C16 C15 2.6(14) . . . . ?
 C24 N4 C4 Sb1 0.7(11) . . . . ?
 C24 N4 C4 N3 -177.9(7) . . . . ?
 C24 N4 C5 C6 177.8(7) . . . . ?
 B2 N6 C29 Sb2 14.4(11) . . . . ?
 B2 N6 C29 N5 -167.5(7) . . . . ?
 B2 N6 C28 C27 168.7(7) . . . . ?
 B2 N7 C30 Sb2 -15.3(10) . . . . ?
 B2 N7 C30 N8 167.2(7) . . . . ?
 B2 N7 C31 C32 -168.2(7) . . . . ?
 B2 C47 C48 C49 -179.8(7) . . . . ?
 B2 C41 C42 C43 174.9(8) . . . . ?
 B2 C41 C46 C45 -175.1(8) . . . . ?
 C12 C11 C10 C9 2.1(16) . . . . ?
 C12 C7 B1 N3 48.7(10) . . . . ?
 C12 C7 B1 N2 168.8(7) . . . . ?
 C12 C7 B1 C14 -71.6(9) . . . . ?
 C46 C41 C42 C43 -1.4(13) . . . . ?
 C46 C41 B2 N6 -165.9(7) . . . . ?
 C46 C41 B2 N7 -46.8(9) . . . . ?
 C46 C41 B2 C47 74.1(9) . . . . ?
 B1 N3 C4 Sb1 10.8(10) . . . . ?
 B1 N3 C4 N4 -170.5(6) . . . . ?
 B1 N3 C6 C5 171.4(6) . . . . ?
 B1 N2 C3 C2 -167.1(7) . . . . ?
 B1 N2 C1 Sb1 -17.0(10) . . . . ?
 B1 N2 C1 N1 165.6(7) . . . . ?
 B1 C14 C13 C18 -178.4(7) . . . . ?
 B1 C14 C15 C16 -179.8(8) . . . . ?
 B1 C7 C12 C11 171.2(9) . . . . ?
 C45 C44 C43 C42 -1.8(14) . . . . ?
 C16 C17 C18 C13 -0.9(13) . . . . ?

_olex2_submission_original_sample_id  zjy-3-454-2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.488
_oxdiff_exptl_absorpt_empirical_full_min  0.790
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.8749(11)
 2 0.1251(11)

#===END

data_zjy_4_781_3_auto
_audit_creation_date               2024-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Zhou, J.' jyzhou9603@foxmail.com
;
Tsinghua University
College of Chemistry
Tsinghua University
Beijing
100084
China
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          zjy_4_781_3
_chemical_formula_moiety           'C32 H38 B N4 O3 Rh Sb'
_chemical_formula_sum              'C32 H38 B N4 O3 Rh Sb'
_chemical_formula_weight           762.13
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb' 'Sb' -0.0562 5.8946
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     15.4494(8)
_cell_length_b                     8.3395(5)
_cell_length_c                     30.0518(11)
_cell_angle_alpha                  90
_cell_angle_beta                   92.596(5)
_cell_angle_gamma                  90
_cell_volume                       3867.9(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4450
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        76.2720
_cell_measurement_theta_min        3.1800
_shelx_estimated_absorpt_T_max     0.913
_shelx_estimated_absorpt_T_min     0.458
_exptl_absorpt_coefficient_mu      9.240
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.64047
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.309
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1532
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0648
_diffrn_reflns_av_unetI/netI       0.0764
_diffrn_reflns_Laue_measured_fraction_full  0.789
_diffrn_reflns_Laue_measured_fraction_max  0.739
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -7
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              13327
_diffrn_reflns_point_group_measured_fraction_full  0.789
_diffrn_reflns_point_group_measured_fraction_max  0.739
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.883
_diffrn_reflns_theta_min           3.160
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.789
_diffrn_measured_fraction_theta_max  0.739
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     72.00  99.00   0.50    1.50    --  104.75 -99.00-150.00   54
  2  ω     38.00 137.00   0.50    1.50    --  104.75-165.00  -2.00  198
  3  ω     32.00  77.00   0.50    0.60    --   47.59-117.00 145.00   90
  4  ω     64.00 107.00   0.50    1.50    --  104.75-117.00 145.00   86
  5  ω     37.00 106.00   0.50    1.50    --  104.75 -99.00 150.00  138
  6  ω     33.00 100.00   0.50    1.50    --  104.75 -77.00 150.00  134
  7  ω    -24.00  45.00   0.50    0.60    --   47.59 -38.00  30.00  138
  8  ω     -3.00  27.00   0.50    0.60    --   47.59 -19.00 -30.00   60
  9  ω     35.00  60.00   0.50    1.50    --  104.75 -57.00 -90.00   50
 10  ω     36.00  65.00   0.50    1.50    --  104.75 -57.00 -60.00   58
 11  ω    120.00 132.50   0.50    1.50    --  104.75  57.00-150.00   25
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0101480000
_diffrn_orient_matrix_UB_12        0.1802358000
_diffrn_orient_matrix_UB_13        0.0096958000
_diffrn_orient_matrix_UB_21        0.0941957000
_diffrn_orient_matrix_UB_22        0.0290217000
_diffrn_orient_matrix_UB_23        -0.0128432000
_diffrn_orient_matrix_UB_31        -0.0316109000
_diffrn_orient_matrix_UB_32        0.0281053000
_diffrn_orient_matrix_UB_33        -0.0487120000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4739
_reflns_number_total               6046
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           5.500
_refine_diff_density_min           -1.898
_refine_diff_density_rms           0.396
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       387
_refine_ls_number_reflns           6046
_refine_ls_number_restraints       287
_refine_ls_R_factor_all            0.1964
_refine_ls_R_factor_gt             0.1772
_refine_ls_restrained_S_all        1.069
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1585P)²+643.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4894
_refine_ls_wR_factor_ref           0.4990
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C3
 2.45 with sigma of 0.001
 C3-C5
 2.45 with sigma of 0.001
 O3-C1
 2.35 with sigma of 0.001
 C5-O2
 2.35 with sigma of 0.001
 C5-C4 \\sim C1-C2
 with sigma of 0.02
3. Rigid bond restraints
 C5, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
4. Uiso/Uaniso restraints and constraints
C21 \\sim C26 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C27 \\sim C32 \\sim
C31 \\sim C30 \\sim C29 \\sim C28: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 1.7A
C10 \\sim C14: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
C11 \\sim C12 \\sim C13 \\sim C16 \\sim C15 \\sim C17 \\sim C5: within 1.7A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 1.7A
O2 \\sim C4 \\sim C3 \\sim C2 \\sim O3: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 1.7A
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C5, C4, C2, C3, O2, O3, C1, C10, C13, C12, C11, C14, C16, C15, C17, C27, C28,
 C29, C30, C31, C32, C21, C22, C23, C24, C25, C26, B1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
6.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C28(H28), C9(H9), C30(H30), C29(H29), C32(H32), C31(H31),
 C24(H24), C26(H26), C25(H25), C23(H23), C8(H8), C22(H22)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Sb1 Sb 0.62683(12) 0.3231(3) 0.40514(6) 0.0305(6) Uani 1 1 d . . . . .
 Rh1 Rh 0.78826(14) 0.3781(3) 0.41519(7) 0.0326(7) Uani 1 1 d . . . . .
 C7 C 0.6046(17) 0.305(4) 0.3330(8) 0.028(6) Uani 1 1 d . . . . .
 O3 O 0.9220(12) 0.392(3) 0.4297(8) 0.053(3) Uani 1 1 d D U . . .
 N3 N 0.5112(16) 0.601(4) 0.3680(9) 0.044(7) Uani 1 1 d . . . . .
 C4 C 0.842(2) 0.213(5) 0.4997(11) 0.053(3) Uani 1 1 d D U . . .
 N2 N 0.5485(16) 0.393(4) 0.3102(8) 0.038(6) Uani 1 1 d . . . . .
 O1 O 0.7729(17) 0.585(4) 0.3354(7) 0.053(7) Uani 1 1 d . . . . .
 N4 N 0.5706(15) 0.688(4) 0.4325(10) 0.044(7) Uani 1 1 d . . . . .
 N1 N 0.6432(18) 0.205(3) 0.3030(8) 0.039(7) Uani 1 1 d . . . . .
 C14 C 0.621(2) 0.699(5) 0.4751(12) 0.049(6) Uani 1 1 d . U . . .
 O2 O 0.7821(15) 0.242(3) 0.4715(6) 0.053(3) Uani 1 1 d D U . . .
 C20 C 0.483(2) 0.753(5) 0.3771(14) 0.055(10) Uani 1 1 d . . . . .
 H20 H 0.442603 0.809763 0.358217 0.066 Uiso 1 1 calc R U . . .
 C27 C 0.429(2) 0.615(5) 0.2906(12) 0.051(3) Uani 1 1 d . U . . .
 C18 C 0.5667(19) 0.562(4) 0.4021(10) 0.036(7) Uani 1 1 d . . . . .
 C19 C 0.516(2) 0.813(6) 0.4139(14) 0.060(12) Uani 1 1 d . . . . .
 H19 H 0.506996 0.916677 0.425887 0.073 Uiso 1 1 calc R U . . .
 C28 C 0.345(2) 0.612(5) 0.2789(12) 0.051(3) Uani 1 1 d . U . . .
 H28 H 0.307161 0.538162 0.292021 0.062 Uiso 1 1 calc R U . . .
 C17 C 0.580(3) 0.817(5) 0.5052(13) 0.056(8) Uani 1 1 d . . . . .
 H17A H 0.581498 0.924379 0.491868 0.084 Uiso 1 1 calc R U . . .
 H17B H 0.611417 0.818537 0.534242 0.084 Uiso 1 1 calc R U . . .
 H17C H 0.519457 0.786277 0.509182 0.084 Uiso 1 1 calc R U . . .
 C2 C 0.963(2) 0.325(5) 0.4611(13) 0.053(3) Uani 1 1 d D U . . .
 C9 C 0.613(2) 0.235(5) 0.2609(11) 0.043(8) Uani 1 1 d . . . . .
 H9 H 0.629132 0.183290 0.234326 0.052 Uiso 1 1 calc R U . . .
 C30 C 0.368(2) 0.831(5) 0.2247(12) 0.052(3) Uani 1 1 d . U . . .
 H30 H 0.344048 0.907251 0.204022 0.062 Uiso 1 1 calc R U . . .
 C6 C 0.7793(19) 0.505(4) 0.3657(10) 0.035(7) Uani 1 1 d . . . . .
 C21 C 0.404(2) 0.374(6) 0.3481(14) 0.060(3) Uani 1 1 d . U . . .
 C29 C 0.316(2) 0.722(5) 0.2460(12) 0.051(3) Uani 1 1 d . U . . .
 H29 H 0.255424 0.722165 0.237962 0.062 Uiso 1 1 calc R U . . .
 C15 C 0.711(2) 0.758(5) 0.4650(12) 0.051(7) Uani 1 1 d . . . . .
 H15A H 0.743027 0.671948 0.450534 0.077 Uiso 1 1 calc R U . . .
 H15B H 0.742474 0.788510 0.492823 0.077 Uiso 1 1 calc R U . . .
 H15C H 0.706426 0.850744 0.445134 0.077 Uiso 1 1 calc R U . . .
 C16 C 0.626(2) 0.542(5) 0.4991(12) 0.051(7) Uani 1 1 d . . . . .
 H16A H 0.568428 0.490781 0.497187 0.076 Uiso 1 1 calc R U . . .
 H16B H 0.643221 0.559997 0.530416 0.076 Uiso 1 1 calc R U . . .
 H16C H 0.667895 0.472143 0.485374 0.076 Uiso 1 1 calc R U . . .
 C32 C 0.485(2) 0.713(5) 0.2686(12) 0.052(3) Uani 1 1 d . U . . .
 H32 H 0.545715 0.707093 0.276200 0.062 Uiso 1 1 calc R U . . .
 C31 C 0.456(2) 0.822(5) 0.2352(12) 0.052(3) Uani 1 1 d . U . . .
 H31 H 0.495168 0.887663 0.220226 0.062 Uiso 1 1 calc R U . . .
 C12 C 0.800(2) 0.134(5) 0.3083(14) 0.052(8) Uani 1 1 d . . . . .
 H12A H 0.835799 0.037154 0.311162 0.078 Uiso 1 1 calc R U . . .
 H12B H 0.816588 0.209123 0.332188 0.078 Uiso 1 1 calc R U . . .
 H12C H 0.808673 0.184400 0.279352 0.078 Uiso 1 1 calc R U . . .
 C24 C 0.270(2) 0.162(6) 0.3767(14) 0.060(3) Uani 1 1 d . U . . .
 H24 H 0.225420 0.094556 0.386441 0.072 Uiso 1 1 calc R U . . .
 C26 C 0.339(2) 0.426(6) 0.3761(13) 0.060(3) Uani 1 1 d . U . . .
 H26 H 0.340329 0.534112 0.385890 0.072 Uiso 1 1 calc R U . . .
 C25 C 0.275(2) 0.332(6) 0.3897(14) 0.060(3) Uani 1 1 d . U . . .
 H25 H 0.232446 0.375444 0.407995 0.072 Uiso 1 1 calc R U . . .
 C23 C 0.330(2) 0.106(6) 0.3512(14) 0.060(3) Uani 1 1 d . U . . .
 H23 H 0.329687 -0.002782 0.342265 0.072 Uiso 1 1 calc R U . . .
 C11 C 0.693(3) -0.058(6) 0.2749(14) 0.065(10) Uani 1 1 d . . . . .
 H11A H 0.721307 -0.154644 0.286975 0.097 Uiso 1 1 calc R U . . .
 H11B H 0.719717 -0.025935 0.247449 0.097 Uiso 1 1 calc R U . . .
 H11C H 0.631063 -0.081265 0.268344 0.097 Uiso 1 1 calc R U . . .
 C10 C 0.702(2) 0.087(4) 0.3115(10) 0.037(5) Uani 1 1 d . U . . .
 B1 B 0.475(3) 0.492(6) 0.3301(14) 0.052(6) Uani 1 1 d . . . . .
 C3 C 0.9307(14) 0.244(4) 0.4973(9) 0.053(3) Uani 1 1 d D U . . .
 C8 C 0.552(2) 0.359(5) 0.2649(11) 0.050(10) Uani 1 1 d . . . . .
 H8 H 0.520098 0.410802 0.241315 0.060 Uiso 1 1 calc R U . . .
 C5 C 0.8179(15) 0.116(4) 0.5398(7) 0.057(5) Uani 1 1 d D U . . .
 H5A H 0.806282 0.188480 0.564435 0.086 Uiso 1 1 calc R U . . .
 H5B H 0.865881 0.044137 0.548662 0.086 Uiso 1 1 calc R U . . .
 H5C H 0.765970 0.052135 0.532261 0.086 Uiso 1 1 calc R U . . .
 C13 C 0.699(3) -0.005(5) 0.3560(12) 0.056(8) Uani 1 1 d . . . . .
 H13A H 0.639767 -0.008267 0.365704 0.084 Uiso 1 1 calc R U . . .
 H13B H 0.736324 0.050222 0.378599 0.084 Uiso 1 1 calc R U . . .
 H13C H 0.720710 -0.114056 0.351905 0.084 Uiso 1 1 calc R U . . .
 C22 C 0.397(2) 0.213(6) 0.3370(14) 0.060(3) Uani 1 1 d . U . . .
 H22 H 0.439553 0.170012 0.318517 0.072 Uiso 1 1 calc R U . . .
 C1 C 1.0599(9) 0.355(5) 0.4644(10) 0.071(12) Uani 1 1 d D . . . .
 H1A H 1.086892 0.303580 0.439067 0.106 Uiso 1 1 calc R U . . .
 H1B H 1.084381 0.308940 0.492225 0.106 Uiso 1 1 calc R U . . .
 H1C H 1.071179 0.470197 0.463858 0.106 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Sb1 Rh1 2.540(3) . ?
 Sb1 C7 2.18(2) . ?
 Sb1 C18 2.20(4) . ?
 Rh1 O3 2.096(17) . ?
 Rh1 O2 2.043(19) . ?
 Rh1 C6 1.82(3) . ?
 C7 N2 1.31(4) . ?
 C7 N1 1.38(4) . ?
 O3 C2 1.25(4) . ?
 N3 C20 1.37(5) . ?
 N3 C18 1.35(4) . ?
 N3 B1 1.55(5) . ?
 C4 O2 1.25(4) . ?
 C4 C3 1.40(4) . ?
 C4 C5 1.51(3) . ?
 N2 B1 1.55(6) . ?
 N2 C8 1.39(4) . ?
 O1 C6 1.13(4) . ?
 N4 C14 1.47(4) . ?
 N4 C18 1.39(5) . ?
 N4 C19 1.43(5) . ?
 N1 C9 1.35(4) . ?
 N1 C10 1.35(4) . ?
 C14 C17 1.50(5) . ?
 C14 C15 1.52(5) . ?
 C14 C16 1.49(6) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.30(5) . ?
 C27 C28 1.32(5) . ?
 C27 C32 1.38(5) . ?
 C27 B1 1.70(5) . ?
 C19 H19 0.9500 . ?
 C28 H28 0.9500 . ?
 C28 C29 1.41(5) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C2 C3 1.40(4) . ?
 C2 C1 1.51(3) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.41(5) . ?
 C30 H30 0.9500 . ?
 C30 C29 1.39(5) . ?
 C30 C31 1.38(5) . ?
 C21 C26 1.41(6) . ?
 C21 B1 1.58(6) . ?
 C21 C22 1.38(7) . ?
 C29 H29 0.9500 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C32 H32 0.9500 . ?
 C32 C31 1.42(5) . ?
 C31 H31 0.9500 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C12 C10 1.57(5) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.47(7) . ?
 C24 C23 1.31(6) . ?
 C26 H26 0.9500 . ?
 C26 C25 1.34(5) . ?
 C25 H25 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.44(5) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C11 C10 1.64(5) . ?
 C10 C13 1.54(5) . ?
 C8 H8 0.9500 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C22 H22 0.9500 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?

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
 C7 Sb1 Rh1 103.9(7) . . ?
 C7 Sb1 C18 88.5(11) . . ?
 C18 Sb1 Rh1 104.6(8) . . ?
 O3 Rh1 Sb1 171.3(8) . . ?
 O2 Rh1 Sb1 85.2(7) . . ?
 O2 Rh1 O3 86.7(10) . . ?
 C6 Rh1 Sb1 88.2(9) . . ?
 C6 Rh1 O3 100.1(12) . . ?
 C6 Rh1 O2 172.8(12) . . ?
 N2 C7 Sb1 124(2) . . ?
 N2 C7 N1 107(2) . . ?
 N1 C7 Sb1 129(2) . . ?
 C2 O3 Rh1 127(2) . . ?
 C20 N3 B1 126(3) . . ?
 C18 N3 C20 106(3) . . ?
 C18 N3 B1 128(3) . . ?
 O2 C4 C3 129(3) . . ?
 O2 C4 C5 116(3) . . ?
 C3 C4 C5 115(3) . . ?
 C7 N2 B1 125(3) . . ?
 C7 N2 C8 110(3) . . ?
 C8 N2 B1 123(3) . . ?
 C18 N4 C14 128(3) . . ?
 C18 N4 C19 107(3) . . ?
 C19 N4 C14 125(3) . . ?
 C9 N1 C7 111(3) . . ?
 C10 N1 C7 128(2) . . ?
 C10 N1 C9 121(3) . . ?
 N4 C14 C17 110(3) . . ?
 N4 C14 C15 107(3) . . ?
 N4 C14 C16 112(3) . . ?
 C17 C14 C15 109(3) . . ?
 C16 C14 C17 107(3) . . ?
 C16 C14 C15 111(3) . . ?
 C4 O2 Rh1 128(2) . . ?
 N3 C20 H20 123.0 . . ?
 C19 C20 N3 114(3) . . ?
 C19 C20 H20 123.0 . . ?
 C28 C27 C32 121(3) . . ?
 C28 C27 B1 123(4) . . ?
 C32 C27 B1 116(3) . . ?
 N3 C18 Sb1 120(3) . . ?
 N3 C18 N4 109(3) . . ?
 N4 C18 Sb1 131(2) . . ?
 N4 C19 H19 127.6 . . ?
 C20 C19 N4 105(4) . . ?
 C20 C19 H19 127.6 . . ?
 C27 C28 H28 121.4 . . ?
 C27 C28 C29 117(4) . . ?
 C29 C28 H28 121.4 . . ?
 C14 C17 H17A 109.5 . . ?
 C14 C17 H17B 109.5 . . ?
 C14 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 O3 C2 C3 128(3) . . ?
 O3 C2 C1 116(3) . . ?
 C3 C2 C1 115(3) . . ?
 N1 C9 H9 127.6 . . ?
 N1 C9 C8 105(3) . . ?
 C8 C9 H9 127.6 . . ?
 C29 C30 H30 121.9 . . ?
 C31 C30 H30 121.9 . . ?
 C31 C30 C29 116(3) . . ?
 O1 C6 Rh1 179(3) . . ?
 C26 C21 B1 122(4) . . ?
 C22 C21 C26 113(4) . . ?
 C22 C21 B1 125(4) . . ?
 C28 C29 H29 117.6 . . ?
 C30 C29 C28 125(3) . . ?
 C30 C29 H29 117.6 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C27 C32 H32 119.2 . . ?
 C27 C32 C31 122(3) . . ?
 C31 C32 H32 119.2 . . ?
 C30 C31 C32 119(4) . . ?
 C30 C31 H31 120.6 . . ?
 C32 C31 H31 120.6 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 C25 C24 H24 121.1 . . ?
 C23 C24 H24 121.1 . . ?
 C23 C24 C25 118(4) . . ?
 C21 C26 H26 118.0 . . ?
 C25 C26 C21 124(5) . . ?
 C25 C26 H26 118.0 . . ?
 C24 C25 H25 119.6 . . ?
 C26 C25 C24 121(5) . . ?
 C26 C25 H25 119.6 . . ?
 C24 C23 H23 120.4 . . ?
 C24 C23 C22 119(5) . . ?
 C22 C23 H23 120.4 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 N1 C10 C12 117(3) . . ?
 N1 C10 C11 112(3) . . ?
 N1 C10 C13 119(3) . . ?
 C12 C10 C11 101(3) . . ?
 C13 C10 C12 104(3) . . ?
 C13 C10 C11 102(3) . . ?
 N3 B1 N2 111(3) . . ?
 N3 B1 C27 106(3) . . ?
 N3 B1 C21 110(3) . . ?
 N2 B1 C27 110(3) . . ?
 N2 B1 C21 109(4) . . ?
 C21 B1 C27 110(3) . . ?
 C2 C3 C4 121(3) . . ?
 N2 C8 C9 107(3) . . ?
 N2 C8 H8 126.6 . . ?
 C9 C8 H8 126.6 . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C10 C13 H13A 109.5 . . ?
 C10 C13 H13B 109.5 . . ?
 C10 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C21 C22 C23 125(5) . . ?
 C21 C22 H22 117.3 . . ?
 C23 C22 H22 117.3 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?

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
 Sb1 C7 N2 B1 -15(4) . . . . ?
 Sb1 C7 N2 C8 177(2) . . . . ?
 Sb1 C7 N1 C9 -178(2) . . . . ?
 Sb1 C7 N1 C10 4(5) . . . . ?
 Rh1 O3 C2 C3 -9(6) . . . . ?
 Rh1 O3 C2 C1 180(3) . . . . ?
 C7 N2 B1 N3 52(5) . . . . ?
 C7 N2 B1 C27 170(3) . . . . ?
 C7 N2 B1 C21 -70(4) . . . . ?
 C7 N2 C8 C9 3(4) . . . . ?
 C7 N1 C9 C8 0(4) . . . . ?
 C7 N1 C10 C12 -95(4) . . . . ?
 C7 N1 C10 C11 149(3) . . . . ?
 C7 N1 C10 C13 30(5) . . . . ?
 O3 C2 C3 C4 7(7) . . . . ?
 N3 C20 C19 N4 -2(5) . . . . ?
 N2 C7 N1 C9 2(4) . . . . ?
 N2 C7 N1 C10 -176(3) . . . . ?
 N1 C7 N2 B1 164(3) . . . . ?
 N1 C7 N2 C8 -3(4) . . . . ?
 N1 C9 C8 N2 -2(4) . . . . ?
 C14 N4 C18 Sb1 4(5) . . . . ?
 C14 N4 C18 N3 179(3) . . . . ?
 C14 N4 C19 C20 -179(3) . . . . ?
 O2 C4 C3 C2 4(7) . . . . ?
 C20 N3 C18 Sb1 177(2) . . . . ?
 C20 N3 C18 N4 1(4) . . . . ?
 C20 N3 B1 N2 143(4) . . . . ?
 C20 N3 B1 C27 24(5) . . . . ?
 C20 N3 B1 C21 -95(5) . . . . ?
 C27 C28 C29 C30 1(7) . . . . ?
 C27 C32 C31 C30 1(7) . . . . ?
 C18 N3 C20 C19 0(5) . . . . ?
 C18 N3 B1 N2 -47(5) . . . . ?
 C18 N3 B1 C27 -166(3) . . . . ?
 C18 N3 B1 C21 74(5) . . . . ?
 C18 N4 C14 C17 -156(3) . . . . ?
 C18 N4 C14 C15 85(4) . . . . ?
 C18 N4 C14 C16 -37(5) . . . . ?
 C18 N4 C19 C20 3(4) . . . . ?
 C19 N4 C14 C17 26(5) . . . . ?
 C19 N4 C14 C15 -93(4) . . . . ?
 C19 N4 C14 C16 145(4) . . . . ?
 C19 N4 C18 Sb1 -178(3) . . . . ?
 C19 N4 C18 N3 -3(4) . . . . ?
 C28 C27 C32 C31 5(7) . . . . ?
 C28 C27 B1 N3 -117(4) . . . . ?
 C28 C27 B1 N2 123(4) . . . . ?
 C28 C27 B1 C21 2(6) . . . . ?
 C9 N1 C10 C12 87(4) . . . . ?
 C9 N1 C10 C11 -29(4) . . . . ?
 C9 N1 C10 C13 -148(4) . . . . ?
 C21 C26 C25 C24 2(5) . . . . ?
 C29 C30 C31 C32 -4(6) . . . . ?
 C32 C27 C28 C29 -6(6) . . . . ?
 C32 C27 B1 N3 67(5) . . . . ?
 C32 C27 B1 N2 -53(5) . . . . ?
 C32 C27 B1 C21 -173(4) . . . . ?
 C31 C30 C29 C28 4(7) . . . . ?
 C24 C23 C22 C21 0(5) . . . . ?
 C26 C21 B1 N3 45(4) . . . . ?
 C26 C21 B1 N2 167(3) . . . . ?
 C26 C21 B1 C27 -72(4) . . . . ?
 C26 C21 C22 C23 1(5) . . . . ?
 C25 C24 C23 C22 0(5) . . . . ?
 C23 C24 C25 C26 0(5) . . . . ?
 C10 N1 C9 C8 178(3) . . . . ?
 B1 N3 C20 C19 172(4) . . . . ?
 B1 N3 C18 Sb1 6(5) . . . . ?
 B1 N3 C18 N4 -170(3) . . . . ?
 B1 N2 C8 C9 -165(3) . . . . ?
 B1 C27 C28 C29 179(4) . . . . ?
 B1 C27 C32 C31 -180(4) . . . . ?
 B1 C21 C26 C25 176(3) . . . . ?
 B1 C21 C22 C23 -176(3) . . . . ?
 C3 C4 O2 Rh1 -10(6) . . . . ?
 C8 N2 B1 N3 -142(3) . . . . ?
 C8 N2 B1 C27 -25(5) . . . . ?
 C8 N2 B1 C21 96(4) . . . . ?
 C5 C4 O2 Rh1 176(2) . . . . ?
 C5 C4 C3 C2 177(4) . . . . ?
 C22 C21 C26 C25 -2(5) . . . . ?
 C22 C21 B1 N3 -138(4) . . . . ?
 C22 C21 B1 N2 -16(4) . . . . ?
 C22 C21 B1 C27 105(4) . . . . ?
 C1 C2 C3 C4 178(4) . . . . ?

_olex2_submission_original_sample_id  zjy_4_781_3
_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.480
_oxdiff_exptl_absorpt_empirical_full_min  0.544



#===END


data_222
_audit_creation_date               2024-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Zhou, J.' jyzhou9603@foxmail.com
;
Tsinghua University
College of Chemistry
Tsinghua University
Beijing
100084
China
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          zjy_5_811_4
_chemical_formula_moiety           'C32 H42 B Cl2 N4 Pd2 Sb'
_chemical_formula_sum              'C32 H42 B Cl2 N4 Pd2 Sb'
_chemical_formula_weight           898.95
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd' 'Pd' 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb' 'Sb' -0.0562 5.8946
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             96
_space_group_name_H-M_alt          'P 43 21 2'
_space_group_name_Hall             'P 4nw 2abw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+3/4'
 'y+1/2, -x+1/2, z+1/4'
 '-x+1/2, y+1/2, -z+3/4'
 'x+1/2, -y+1/2, -z+1/4'
 'y, x, -z'
 '-y, -x, -z+1/2'

_cell_length_a                     13.35437(5)
_cell_length_b                     13.35437(5)
_cell_length_c                     43.1985(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       7703.99(7)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      66613
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        75.7090
_cell_measurement_theta_min        3.4300
_shelx_estimated_absorpt_T_max     0.326
_shelx_estimated_absorpt_T_min     0.326
_exptl_absorpt_coefficient_mu      14.436
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.57437
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.550
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               3552
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0455
_diffrn_reflns_av_unetI/netI       0.0158
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         53
_diffrn_reflns_limit_l_min         -54
_diffrn_reflns_number              112698
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.931
_diffrn_reflns_theta_min           3.464
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00 -36.00   0.50    0.39    -- -104.00  57.00-120.00   56
  2  ω    -98.00 -72.00   0.50    0.39    -- -104.00  77.00 -60.00   52
  3  ω    -86.00 -37.00   0.50    0.39    -- -104.00  77.00 -30.00   98
  4  ω    -64.00 -34.00   0.50    0.39    -- -104.00  57.00 -30.00   60
  5  ω    -13.00  23.00   0.50    0.10    --  -47.59  19.00 -30.00   72
  6  ω    -63.00 -37.00   0.50    0.39    -- -104.00  57.00 150.00   52
  7  ω    -25.00  27.00   0.50    0.10    --  -47.59  19.00  90.00  104
  8  ω     27.00 120.00   0.50    0.10    --   47.59  77.00  90.00  186
  9  ω     56.00  81.00   0.50    0.10    --   47.59 162.00  98.00   50
 10  ω     81.00 106.00   0.50    0.39    --  104.75 162.00  98.00   50
 11  ω     85.00 156.00   0.50    0.39    --  104.75 118.00 -52.00  142
 12  ω    125.00 150.00   0.50    0.39    --  104.75  77.00-150.00   50
 13  ω     84.00 109.00   0.50    0.39    --  104.75  77.00-150.00   50
 14  ω    -26.00  28.00   0.50    0.10    --   47.59 -19.00 -60.00  108
 15  ω     34.00  65.00   0.50    0.39    --  104.75 -57.00  60.00   62
 16  ω     35.00  60.00   0.50    0.39    --  104.75 -57.00 120.00   50
 17  ω     35.00  67.00   0.50    0.39    --  104.75 -57.00  90.00   64
 18  ω     33.00  62.00   0.50    0.39    --  104.75 -57.00 -60.00   58
 19  ω     34.00  65.00   0.50    0.39    --  104.75 -57.00-180.00   62
 20  ω     79.00  89.00   0.50    0.39    --  104.75 -77.00  60.00   20
 21  ω     33.00  85.50   0.50    0.39    --  104.75 -99.00  90.00  105
 22  ω     39.00  99.00   0.50    0.39    --  104.75-125.00  90.00  120
 23  ω     42.00 105.00   0.50    0.39    --  104.75-125.00  60.00  126
 24  ω     68.00  94.00   0.50    0.39    --  104.75-162.00  70.00   52
 25  ω     65.00 113.00   0.50    0.10    --   47.59-162.00  70.00   96
 26  ω     14.00  91.00   0.50    0.10    --   47.59-118.00-138.00  154
 27  ω     36.00 116.00   0.50    0.39    --  104.75-141.00-135.61  160
 28  ω     82.00 109.00   0.50    0.39    --  104.75-118.00-138.00   54
 29  ω    -99.00 -74.00   0.50    0.10    --  -47.59 162.00  98.00   50
 30  ω   -135.00 -86.00   0.50    0.39    -- -104.00 162.00  98.00   98
 31  ω    -80.00 -54.00   0.50    0.10    --  -47.59 118.00 -52.00   52
 32  ω   -104.00 -79.00   0.50    0.39    -- -104.00 125.00-150.00   50
 33  ω    -61.00 -32.00   0.50    0.39    -- -104.00 125.00-150.00   58
 34  ω   -108.00 -41.00   0.50    0.39    -- -104.00 112.00-111.38  134
 35  ω   -107.00 -79.00   0.50    0.39    -- -104.00 118.00 -52.00   56
 36  ω   -103.00 -77.00   0.50    0.39    -- -104.00 112.00 -50.34   52
 37  ω    -69.00 -33.00   0.50    0.39    -- -104.00 112.00 -50.34   72
 38  ω   -101.00 -64.00   0.50    0.39    -- -104.00 109.00   8.07   74
 39  ω   -108.00 -71.00   0.50    0.39    -- -104.00 109.00 -21.91   74
 40  ω   -175.00-103.00   0.50    0.39    -- -104.00 -19.00 120.00  144
 41  ω   -169.00 -94.00   0.50    0.39    -- -104.00 -38.00 150.00  150
 42  ω   -175.00-112.00   0.50    0.39    -- -104.00 -57.00 -60.00  126
 43  ω   -175.00 -90.00   0.50    0.39    -- -104.00 -77.00 -90.00  170
 44  ω   -175.00 -92.00   0.50    0.39    -- -104.00 -57.00-120.00  166
 45  ω   -108.00 -83.00   0.50    0.10    --  -47.59-125.00-150.00   50
 46  ω    -85.00 -60.00   0.50    0.10    --  -47.59-162.00  70.00   50
 47  ω   -113.00 -87.00   0.50    0.10    --  -47.59-162.00  70.00   52
 48  ω   -118.00 -90.00   0.50    0.10    --  -47.59-125.00   0.00   56
 49  ω   -119.00 -75.00   0.50    0.10    --  -47.59-125.00 -90.00   88
 50  ω   -152.00-126.00   0.50    0.39    -- -104.00-118.00-138.00   52
 51  ω    -89.00 -53.00   0.50    0.39    -- -104.00-162.00  70.00   72
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0028996000
_diffrn_orient_matrix_UB_12        0.1146918000
_diffrn_orient_matrix_UB_13        -0.0038045000
_diffrn_orient_matrix_UB_21        0.0160232000
_diffrn_orient_matrix_UB_22        -0.0126196000
_diffrn_orient_matrix_UB_23        -0.0351014000
_diffrn_orient_matrix_UB_31        -0.1141720000
_diffrn_orient_matrix_UB_32        0.0011645000
_diffrn_orient_matrix_UB_33        -0.0050294000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.718
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.981
_reflns_number_gt                  7896
_reflns_number_total               8038
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.369
_refine_diff_density_min           -0.508
_refine_diff_density_rms           0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 3193 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.005(3)
_refine_ls_extinction_coef         .
_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       405
_refine_ls_number_reflns           8038
_refine_ls_number_restraints       21
_refine_ls_R_factor_all            0.0254
_refine_ls_R_factor_gt             0.0248
_refine_ls_restrained_S_all        1.062
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0194P)²+11.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0561
_refine_ls_wR_factor_ref           0.0563
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd02-C019 \\sim Pd02-C0
 with sigma of 0.02
 C00U-C019 \\sim C00U-C0
 with sigma of 0.02
 C013-C019 \\sim C013-C0
 with sigma of 0.02
 Pd03-C3 \\sim Pd03-C3A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C00U, C0, C019, C013
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
4. Others
 Sof(H00E)=Sof(H00G)=Sof(H01I)=Sof(H01J)=Sof(C0)=Sof(H0)=1-FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(H01G)=Sof(H01H)=Sof(C019)=Sof(H019)=FVAR(1)
 Sof(H1BC)=Sof(H1BD)=Sof(H2BC)=Sof(H2BD)=Sof(C3A)=Sof(H3A)=1-FVAR(2)
 Sof(H1AA)=Sof(H1AB)=Sof(H2AA)=Sof(H2AB)=Sof(C3)=Sof(H3)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00T(H00T), C00V(H00V), C019(H019), C0(H0), C3(H3), C3A(H3A)
5.b X=CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00U(H00E,H00G), C013(H01G,H01H), C013(H01I,H01J), C1(H1AA,
 H1AB), C1(H1BC,H1BD), C2(H2AA,H2AB), C2(H2BC,H2BD)
5.c Idealised Me refined as rotating group:
 C00W(H00J,H00Q,H00S), C00X(H00U,H00W,H00X), C00Y(H00Y,H,HA), C00Z(H00Z,HB,HC),
  C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Sb01 Sb 0.52200(2) 0.29158(2) 0.35427(2) 0.02810(7) Uani 1 1 d . . . . .
 Pd02 Pd 0.69236(3) 0.23832(3) 0.33182(2) 0.03450(8) Uani 1 1 d D . . . .
 Pd03 Pd 0.46119(3) 0.32943(3) 0.40970(2) 0.04673(11) Uani 1 1 d D . . . .
 Cl04 Cl 0.79153(10) 0.32662(11) 0.36725(4) 0.0551(3) Uani 1 1 d . . . . .
 Cl05 Cl 0.29080(11) 0.30600(12) 0.39686(4) 0.0617(4) Uani 1 1 d . . . . .
 N006 N 0.3463(3) 0.1946(3) 0.31774(8) 0.0272(7) Uani 1 1 d . . . . .
 N007 N 0.3712(3) 0.3823(3) 0.30756(9) 0.0308(8) Uani 1 1 d . . . . .
 N008 N 0.4002(3) 0.0860(3) 0.35182(10) 0.0318(8) Uani 1 1 d . . . . .
 N009 N 0.4515(3) 0.5065(3) 0.32945(10) 0.0379(9) Uani 1 1 d . . . . .
 C00A C 0.4162(3) 0.1771(3) 0.33987(10) 0.0259(8) Uani 1 1 d . . . . .
 C00B C 0.4137(3) 0.2520(4) 0.26378(11) 0.0318(10) Uani 1 1 d . . . . .
 C00C C 0.2854(4) 0.1111(4) 0.31647(12) 0.0360(10) Uani 1 1 d . . . . .
 H00C H 0.229573 0.102786 0.303071 0.043 Uiso 1 1 calc R U . . .
 C00D C 0.3176(4) 0.0439(4) 0.33721(12) 0.0381(11) Uani 1 1 d . . . . .
 H00D H 0.289529 -0.020245 0.341150 0.046 Uiso 1 1 calc R U . . .
 C00E C 0.2232(4) 0.2873(3) 0.28231(11) 0.0337(10) Uani 1 1 d . . . . .
 C00F C 0.4786(4) 0.3213(4) 0.25050(12) 0.0397(11) Uani 1 1 d . . . . .
 H00F H 0.482169 0.387055 0.258811 0.048 Uiso 1 1 calc R U . . .
 C00G C 0.4450(3) 0.4056(3) 0.32738(10) 0.0298(9) Uani 1 1 d . . . . .
 C00H C 0.3299(4) 0.4710(4) 0.29681(13) 0.0453(12) Uani 1 1 d . . . . .
 H00H H 0.276245 0.476659 0.282481 0.054 Uiso 1 1 calc R U . . .
 C00I C 0.4116(4) 0.1581(4) 0.25032(12) 0.0409(11) Uani 1 1 d . . . . .
 H00I H 0.368481 0.108824 0.258901 0.049 Uiso 1 1 calc R U . . .
 C00J C 0.4519(4) 0.0288(4) 0.37748(12) 0.0384(11) Uani 1 1 d . . . . .
 C00K C 0.0200(5) 0.3033(6) 0.26610(15) 0.0638(19) Uani 1 1 d . . . . .
 H00K H -0.048746 0.307931 0.260687 0.077 Uiso 1 1 calc R U . . .
 C00L C 0.1489(3) 0.2982(4) 0.30464(11) 0.0366(10) Uani 1 1 d . . . . .
 H00L H 0.167549 0.300747 0.325852 0.044 Uiso 1 1 calc R U . . .
 C00M C 0.5384(4) 0.2961(5) 0.22522(12) 0.0507(14) Uani 1 1 d . . . . .
 H00M H 0.582992 0.344413 0.216846 0.061 Uiso 1 1 calc R U . . .
 C00N C 0.4689(5) 0.1326(4) 0.22517(13) 0.0491(14) Uani 1 1 d . . . . .
 H00N H 0.464244 0.067229 0.216593 0.059 Uiso 1 1 calc R U . . .
 C00O C 0.1930(4) 0.2866(5) 0.25140(13) 0.0500(14) Uani 1 1 d . . . . .
 H00O H 0.242192 0.280670 0.235628 0.060 Uiso 1 1 calc R U . . .
 C00P C 0.3780(5) 0.5465(4) 0.30994(15) 0.0508(14) Uani 1 1 d . . . . .
 H00P H 0.364973 0.615613 0.306698 0.061 Uiso 1 1 calc R U . . .
 B00Q B 0.3391(4) 0.2790(4) 0.29246(12) 0.0294(10) Uani 1 1 d . . . . .
 C00R C 0.0490(4) 0.3054(5) 0.29686(14) 0.0494(14) Uani 1 1 d . . . . .
 H00R H -0.000142 0.311751 0.312648 0.059 Uiso 1 1 calc R U . . .
 C00S C 0.5155(5) 0.5746(4) 0.34894(13) 0.0464(13) Uani 1 1 d . . . . .
 C00T C 0.0929(5) 0.2943(6) 0.24310(15) 0.0666(19) Uani 1 1 d . . . . .
 H00T H 0.074126 0.293507 0.221887 0.080 Uiso 1 1 calc R U . . .
 C00U C 0.6339(5) 0.1439(5) 0.29679(15) 0.0587(14) Uani 1 1 d D . . . .
 H00A H 0.620268 0.115522 0.316511 0.070 Uiso 0.464(13) 1 calc R U P A 1
 H00B H 0.580872 0.155205 0.282569 0.070 Uiso 0.464(13) 1 calc R U P A 1
 H00E H 0.631740 0.210308 0.288958 0.070 Uiso 0.536(13) 1 calc R U P A 2
 H00G H 0.574638 0.104638 0.297452 0.070 Uiso 0.536(13) 1 calc R U P A 2
 C00V C 0.5338(4) 0.2023(5) 0.21225(12) 0.0495(14) Uani 1 1 d . . . . .
 H00V H 0.573973 0.185544 0.194863 0.059 Uiso 1 1 calc R U . . .
 C00W C 0.4553(6) 0.6020(6) 0.37709(18) 0.076(2) Uani 1 1 d . . . . .
 H00J H 0.394853 0.638149 0.370719 0.113 Uiso 1 1 calc R U . . .
 H00Q H 0.495542 0.644685 0.390705 0.113 Uiso 1 1 calc R U . . .
 H00S H 0.436149 0.540916 0.388209 0.113 Uiso 1 1 calc R U . . .
 C00X C 0.3844(6) 0.0358(5) 0.40576(14) 0.0638(18) Uani 1 1 d . . . . .
 H00U H 0.320688 0.002149 0.401433 0.096 Uiso 1 1 calc R U . . .
 H00W H 0.371888 0.106311 0.410654 0.096 Uiso 1 1 calc R U . . .
 H00X H 0.417140 0.003311 0.423415 0.096 Uiso 1 1 calc R U . . .
 C00Y C 0.5430(6) 0.6659(5) 0.3300(2) 0.081(2) Uani 1 1 d . . . . .
 H00Y H 0.570612 0.644681 0.310046 0.122 Uiso 1 1 calc R U . . .
 H H 0.593060 0.705496 0.341204 0.122 Uiso 1 1 calc R U . . .
 HA H 0.483040 0.706732 0.326525 0.122 Uiso 1 1 calc R U . . .
 C00Z C 0.4643(5) -0.0791(4) 0.36703(15) 0.0521(14) Uani 1 1 d . . . . .
 H00Z H 0.504560 -0.115660 0.382258 0.078 Uiso 1 1 calc R U . . .
 HB H 0.498102 -0.080536 0.346895 0.078 Uiso 1 1 calc R U . . .
 HC H 0.398321 -0.110564 0.365191 0.078 Uiso 1 1 calc R U . . .
 C010 C 0.6116(4) 0.5213(4) 0.35838(14) 0.0478(13) Uani 1 1 d . . . . .
 H01A H 0.595630 0.466716 0.372723 0.072 Uiso 1 1 calc R U . . .
 H01B H 0.656628 0.568979 0.368551 0.072 Uiso 1 1 calc R U . . .
 H01C H 0.644377 0.493858 0.339937 0.072 Uiso 1 1 calc R U . . .
 C011 C 0.5545(5) 0.0717(4) 0.38451(15) 0.0562(17) Uani 1 1 d . . . . .
 H01D H 0.547109 0.138634 0.393508 0.084 Uiso 1 1 calc R U . . .
 H01E H 0.593467 0.076132 0.365336 0.084 Uiso 1 1 calc R U . . .
 H01F H 0.589282 0.028006 0.399239 0.084 Uiso 1 1 calc R U . . .
 C013 C 0.8097(5) 0.1558(6) 0.30690(17) 0.0660(15) Uani 1 1 d D . . . .
 H01G H 0.800326 0.127685 0.326896 0.079 Uiso 0.464(13) 1 calc R U P A 1
 H01H H 0.874874 0.174178 0.300191 0.079 Uiso 0.464(13) 1 calc R U P A 1
 H01I H 0.809250 0.222369 0.299167 0.079 Uiso 0.536(13) 1 calc R U P A 2
 H01J H 0.870320 0.127025 0.314190 0.079 Uiso 0.536(13) 1 calc R U P A 2
 C019 C 0.7329(9) 0.1691(12) 0.2886(3) 0.064(3) Uani 0.464(13) 1 d D . P A 1
 H019 H 0.744406 0.197325 0.268762 0.077 Uiso 0.464(13) 1 calc R U P A 1
 C0 C 0.7260(8) 0.1032(10) 0.3075(3) 0.058(2) Uani 0.536(13) 1 d D . P A 2
 H0 H 0.727271 0.036644 0.315296 0.070 Uiso 0.536(13) 1 calc R U P A 2
 C1 C 0.6062(7) 0.3431(9) 0.43059(18) 0.098(3) Uani 1 1 d D . . . .
 H1AA H 0.592078 0.275792 0.424920 0.117 Uiso 0.61(4) 1 calc R U P B 1
 H1AB H 0.667091 0.373513 0.424197 0.117 Uiso 0.61(4) 1 calc R U P B 1
 H1BC H 0.594860 0.393389 0.415455 0.117 Uiso 0.39(4) 1 calc R U P B 2
 H1BD H 0.665599 0.303938 0.429876 0.117 Uiso 0.39(4) 1 calc R U P B 2
 C2 C 0.4530(9) 0.3696(10) 0.45897(17) 0.122(5) Uani 1 1 d D . . . .
 H2AA H 0.426488 0.304465 0.455584 0.147 Uiso 0.61(4) 1 calc R U P B 1
 H2AB H 0.416077 0.417089 0.470695 0.147 Uiso 0.61(4) 1 calc R U P B 1
 H2BC H 0.428118 0.422227 0.446337 0.147 Uiso 0.39(4) 1 calc R U P B 2
 H2BD H 0.415275 0.347132 0.476274 0.147 Uiso 0.39(4) 1 calc R U P B 2
 C3 C 0.5414(13) 0.3941(19) 0.4473(4) 0.112(10) Uani 0.61(4) 1 d D . P B 1
 H3 H 0.561863 0.460614 0.451877 0.135 Uiso 0.61(4) 1 calc R U P B 1
 C3A C 0.5400(14) 0.328(3) 0.4525(4) 0.092(12) Uani 0.39(4) 1 d D . P B 2
 H3A H 0.558219 0.275740 0.466434 0.111 Uiso 0.39(4) 1 calc R U P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Sb01 Pd02 2.5734(5) . ?
 Sb01 Pd03 2.5784(5) . ?
 Sb01 C00A 2.173(4) . ?
 Sb01 C00G 2.174(4) . ?
 Pd02 Cl04 2.3426(14) . ?
 Pd02 C00U 2.119(6) . ?
 Pd02 C013 2.197(6) . ?
 Pd02 C019 2.151(12) . ?
 Pd02 C0 2.136(10) . ?
 Pd03 Cl05 2.3628(16) . ?
 Pd03 C1 2.145(7) . ?
 Pd03 C2 2.197(7) . ?
 Pd03 C3 2.130(12) . ?
 Pd03 C3A 2.126(16) . ?
 N006 C00A 1.357(5) . ?
 N006 C00C 1.381(6) . ?
 N006 B00Q 1.573(6) . ?
 N007 C00G 1.342(6) . ?
 N007 C00H 1.387(6) . ?
 N007 B00Q 1.584(6) . ?
 N008 C00A 1.338(6) . ?
 N008 C00D 1.390(6) . ?
 N008 C00J 1.514(6) . ?
 N009 C00G 1.353(6) . ?
 N009 C00P 1.399(7) . ?
 N009 C00S 1.505(6) . ?
 C00B C00F 1.392(7) . ?
 C00B C00I 1.382(7) . ?
 C00B B00Q 1.630(7) . ?
 C00C H00C 0.9500 . ?
 C00C C00D 1.340(7) . ?
 C00D H00D 0.9500 . ?
 C00E C00L 1.391(7) . ?
 C00E C00O 1.395(7) . ?
 C00E B00Q 1.612(7) . ?
 C00F H00F 0.9500 . ?
 C00F C00M 1.395(7) . ?
 C00H H00H 0.9500 . ?
 C00H C00P 1.323(8) . ?
 C00I H00I 0.9500 . ?
 C00I C00N 1.372(8) . ?
 C00J C00X 1.521(8) . ?
 C00J C00Z 1.518(8) . ?
 C00J C011 1.516(7) . ?
 C00K H00K 0.9500 . ?
 C00K C00R 1.384(8) . ?
 C00K C00T 1.396(9) . ?
 C00L H00L 0.9500 . ?
 C00L C00R 1.380(7) . ?
 C00M H00M 0.9500 . ?
 C00M C00V 1.373(9) . ?
 C00N H00N 0.9500 . ?
 C00N C00V 1.389(9) . ?
 C00O H00O 0.9500 . ?
 C00O C00T 1.387(8) . ?
 C00P H00P 0.9500 . ?
 C00R H00R 0.9500 . ?
 C00S C00W 1.503(9) . ?
 C00S C00Y 1.514(9) . ?
 C00S C010 1.523(8) . ?
 C00T H00T 0.9500 . ?
 C00U H00A 0.9500 . ?
 C00U H00B 0.9500 . ?
 C00U H00E 0.9500 . ?
 C00U H00G 0.9500 . ?
 C00U C019 1.408(14) . ?
 C00U C0 1.421(12) . ?
 C00V H00V 0.9500 . ?
 C00W H00J 0.9800 . ?
 C00W H00Q 0.9800 . ?
 C00W H00S 0.9800 . ?
 C00X H00U 0.9800 . ?
 C00X H00W 0.9800 . ?
 C00X H00X 0.9800 . ?
 C00Y H00Y 0.9800 . ?
 C00Y H 0.9800 . ?
 C00Y HA 0.9800 . ?
 C00Z H00Z 0.9800 . ?
 C00Z HB 0.9800 . ?
 C00Z HC 0.9800 . ?
 C010 H01A 0.9800 . ?
 C010 H01B 0.9800 . ?
 C010 H01C 0.9800 . ?
 C011 H01D 0.9800 . ?
 C011 H01E 0.9800 . ?
 C011 H01F 0.9800 . ?
 C013 H01G 0.9500 . ?
 C013 H01H 0.9500 . ?
 C013 H01I 0.9500 . ?
 C013 H01J 0.9500 . ?
 C013 C019 1.306(14) . ?
 C013 C0 1.321(13) . ?
 C019 H019 0.9500 . ?
 C0 H0 0.9500 . ?
 C1 H1AA 0.9500 . ?
 C1 H1AB 0.9500 . ?
 C1 H1BC 0.9500 . ?
 C1 H1BD 0.9500 . ?
 C1 C3 1.317(19) . ?
 C1 C3A 1.31(2) . ?
 C2 H2AA 0.9500 . ?
 C2 H2AB 0.9500 . ?
 C2 H2BC 0.9500 . ?
 C2 H2BD 0.9500 . ?
 C2 C3 1.325(18) . ?
 C2 C3A 1.32(2) . ?
 C3 H3 0.9500 . ?
 C3A H3A 0.9500 . ?

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
 Pd02 Sb01 Pd03 133.056(17) . . ?
 C00A Sb01 Pd02 105.80(11) . . ?
 C00A Sb01 Pd03 101.49(11) . . ?
 C00A Sb01 C00G 91.86(16) . . ?
 C00G Sb01 Pd02 114.23(12) . . ?
 C00G Sb01 Pd03 102.11(12) . . ?
 Cl04 Pd02 Sb01 96.56(4) . . ?
 C00U Pd02 Sb01 96.21(16) . . ?
 C00U Pd02 Cl04 167.04(16) . . ?
 C00U Pd02 C013 67.3(2) . . ?
 C00U Pd02 C019 38.5(4) . . ?
 C00U Pd02 C0 39.0(3) . . ?
 C013 Pd02 Sb01 162.48(19) . . ?
 C013 Pd02 Cl04 99.76(18) . . ?
 C019 Pd02 Sb01 131.9(3) . . ?
 C019 Pd02 Cl04 129.8(3) . . ?
 C019 Pd02 C013 34.9(4) . . ?
 C0 Pd02 Sb01 127.2(3) . . ?
 C0 Pd02 Cl04 128.9(3) . . ?
 C0 Pd02 C013 35.5(3) . . ?
 Cl05 Pd03 Sb01 93.41(4) . . ?
 C1 Pd03 Sb01 97.1(2) . . ?
 C1 Pd03 Cl05 168.4(2) . . ?
 C1 Pd03 C2 67.5(4) . . ?
 C2 Pd03 Sb01 164.3(3) . . ?
 C2 Pd03 Cl05 102.2(3) . . ?
 C3 Pd03 Sb01 129.0(5) . . ?
 C3 Pd03 Cl05 135.8(5) . . ?
 C3 Pd03 C1 35.9(5) . . ?
 C3 Pd03 C2 35.6(5) . . ?
 C3A Pd03 Sb01 130.4(5) . . ?
 C3A Pd03 Cl05 132.8(6) . . ?
 C3A Pd03 C1 35.7(6) . . ?
 C3A Pd03 C2 35.5(6) . . ?
 C00A N006 C00C 107.1(4) . . ?
 C00A N006 B00Q 130.9(4) . . ?
 C00C N006 B00Q 121.0(4) . . ?
 C00G N007 C00H 107.9(4) . . ?
 C00G N007 B00Q 131.6(4) . . ?
 C00H N007 B00Q 119.9(4) . . ?
 C00A N008 C00D 108.7(4) . . ?
 C00A N008 C00J 132.0(4) . . ?
 C00D N008 C00J 119.3(4) . . ?
 C00G N009 C00P 107.1(4) . . ?
 C00G N009 C00S 132.4(4) . . ?
 C00P N009 C00S 120.4(4) . . ?
 N006 C00A Sb01 121.9(3) . . ?
 N008 C00A Sb01 129.3(3) . . ?
 N008 C00A N006 108.5(4) . . ?
 C00F C00B B00Q 123.1(4) . . ?
 C00I C00B C00F 116.2(5) . . ?
 C00I C00B B00Q 120.6(4) . . ?
 N006 C00C H00C 125.5 . . ?
 C00D C00C N006 109.0(4) . . ?
 C00D C00C H00C 125.5 . . ?
 N008 C00D H00D 126.7 . . ?
 C00C C00D N008 106.7(4) . . ?
 C00C C00D H00D 126.7 . . ?
 C00L C00E C00O 117.3(5) . . ?
 C00L C00E B00Q 120.2(4) . . ?
 C00O C00E B00Q 122.5(5) . . ?
 C00B C00F H00F 119.4 . . ?
 C00B C00F C00M 121.2(5) . . ?
 C00M C00F H00F 119.4 . . ?
 N007 C00G Sb01 121.7(3) . . ?
 N007 C00G N009 108.7(4) . . ?
 N009 C00G Sb01 129.2(3) . . ?
 N007 C00H H00H 125.8 . . ?
 C00P C00H N007 108.3(5) . . ?
 C00P C00H H00H 125.8 . . ?
 C00B C00I H00I 118.4 . . ?
 C00N C00I C00B 123.2(5) . . ?
 C00N C00I H00I 118.4 . . ?
 N008 C00J C00X 106.6(4) . . ?
 N008 C00J C00Z 108.1(4) . . ?
 N008 C00J C011 111.6(4) . . ?
 C00Z C00J C00X 111.2(5) . . ?
 C011 C00J C00X 110.6(5) . . ?
 C011 C00J C00Z 108.6(5) . . ?
 C00R C00K H00K 120.3 . . ?
 C00R C00K C00T 119.4(5) . . ?
 C00T C00K H00K 120.3 . . ?
 C00E C00L H00L 119.1 . . ?
 C00R C00L C00E 121.9(5) . . ?
 C00R C00L H00L 119.1 . . ?
 C00F C00M H00M 119.5 . . ?
 C00V C00M C00F 120.9(5) . . ?
 C00V C00M H00M 119.5 . . ?
 C00I C00N H00N 120.0 . . ?
 C00I C00N C00V 120.0(5) . . ?
 C00V C00N H00N 120.0 . . ?
 C00E C00O H00O 119.1 . . ?
 C00T C00O C00E 121.7(6) . . ?
 C00T C00O H00O 119.1 . . ?
 N009 C00P H00P 126.0 . . ?
 C00H C00P N009 108.0(5) . . ?
 C00H C00P H00P 126.0 . . ?
 N006 B00Q N007 108.8(4) . . ?
 N006 B00Q C00B 109.3(4) . . ?
 N006 B00Q C00E 107.2(4) . . ?
 N007 B00Q C00B 109.9(4) . . ?
 N007 B00Q C00E 108.2(4) . . ?
 C00E B00Q C00B 113.3(4) . . ?
 C00K C00R H00R 119.9 . . ?
 C00L C00R C00K 120.2(5) . . ?
 C00L C00R H00R 119.9 . . ?
 N009 C00S C00Y 108.8(5) . . ?
 N009 C00S C010 110.3(4) . . ?
 C00W C00S N009 107.2(5) . . ?
 C00W C00S C00Y 111.7(6) . . ?
 C00W C00S C010 110.4(5) . . ?
 C00Y C00S C010 108.5(6) . . ?
 C00K C00T H00T 120.2 . . ?
 C00O C00T C00K 119.6(5) . . ?
 C00O C00T H00T 120.2 . . ?
 Pd02 C00U H00A 70.6 . . ?
 Pd02 C00U H00B 129.9 . . ?
 Pd02 C00U H00E 73.1 . . ?
 Pd02 C00U H00G 127.9 . . ?
 H00A C00U H00B 120.0 . . ?
 H00E C00U H00G 120.0 . . ?
 C019 C00U Pd02 72.0(6) . . ?
 C019 C00U H00A 120.0 . . ?
 C019 C00U H00B 120.0 . . ?
 C0 C00U Pd02 71.1(5) . . ?
 C0 C00U H00E 120.0 . . ?
 C0 C00U H00G 120.0 . . ?
 C00M C00V C00N 118.4(5) . . ?
 C00M C00V H00V 120.8 . . ?
 C00N C00V H00V 120.8 . . ?
 C00S C00W H00J 109.5 . . ?
 C00S C00W H00Q 109.5 . . ?
 C00S C00W H00S 109.5 . . ?
 H00J C00W H00Q 109.5 . . ?
 H00J C00W H00S 109.5 . . ?
 H00Q C00W H00S 109.5 . . ?
 C00J C00X H00U 109.5 . . ?
 C00J C00X H00W 109.5 . . ?
 C00J C00X H00X 109.5 . . ?
 H00U C00X H00W 109.5 . . ?
 H00U C00X H00X 109.5 . . ?
 H00W C00X H00X 109.5 . . ?
 C00S C00Y H00Y 109.5 . . ?
 C00S C00Y H 109.5 . . ?
 C00S C00Y HA 109.5 . . ?
 H00Y C00Y H 109.5 . . ?
 H00Y C00Y HA 109.5 . . ?
 H C00Y HA 109.5 . . ?
 C00J C00Z H00Z 109.5 . . ?
 C00J C00Z HB 109.5 . . ?
 C00J C00Z HC 109.5 . . ?
 H00Z C00Z HB 109.5 . . ?
 H00Z C00Z HC 109.5 . . ?
 HB C00Z HC 109.5 . . ?
 C00S C010 H01A 109.5 . . ?
 C00S C010 H01B 109.5 . . ?
 C00S C010 H01C 109.5 . . ?
 H01A C010 H01B 109.5 . . ?
 H01A C010 H01C 109.5 . . ?
 H01B C010 H01C 109.5 . . ?
 C00J C011 H01D 109.5 . . ?
 C00J C011 H01E 109.5 . . ?
 C00J C011 H01F 109.5 . . ?
 H01D C011 H01E 109.5 . . ?
 H01D C011 H01F 109.5 . . ?
 H01E C011 H01F 109.5 . . ?
 Pd02 C013 H01G 70.1 . . ?
 Pd02 C013 H01H 132.3 . . ?
 Pd02 C013 H01I 72.4 . . ?
 Pd02 C013 H01J 130.4 . . ?
 H01G C013 H01H 120.0 . . ?
 H01I C013 H01J 120.0 . . ?
 C019 C013 Pd02 70.6(6) . . ?
 C019 C013 H01G 120.0 . . ?
 C019 C013 H01H 120.0 . . ?
 C0 C013 Pd02 69.7(5) . . ?
 C0 C013 H01I 120.0 . . ?
 C0 C013 H01J 120.0 . . ?
 Pd02 C019 H019 130.8 . . ?
 C00U C019 Pd02 69.5(5) . . ?
 C00U C019 H019 118.2 . . ?
 C013 C019 Pd02 74.5(6) . . ?
 C013 C019 C00U 123.6(13) . . ?
 C013 C019 H019 118.2 . . ?
 Pd02 C0 H0 128.3 . . ?
 C00U C0 Pd02 69.8(5) . . ?
 C00U C0 H0 119.3 . . ?
 C013 C0 Pd02 74.8(6) . . ?
 C013 C0 C00U 121.5(11) . . ?
 C013 C0 H0 119.3 . . ?
 Pd03 C1 H1AA 68.4 . . ?
 Pd03 C1 H1AB 133.4 . . ?
 Pd03 C1 H1BC 68.0 . . ?
 Pd03 C1 H1BD 133.9 . . ?
 H1AA C1 H1AB 120.0 . . ?
 H1BC C1 H1BD 120.0 . . ?
 C3 C1 Pd03 71.4(7) . . ?
 C3 C1 H1AA 120.0 . . ?
 C3 C1 H1AB 120.0 . . ?
 C3A C1 Pd03 71.4(8) . . ?
 C3A C1 H1BC 120.0 . . ?
 C3A C1 H1BD 120.0 . . ?
 Pd03 C2 H2AA 69.3 . . ?
 Pd03 C2 H2AB 134.9 . . ?
 Pd03 C2 H2BC 69.0 . . ?
 Pd03 C2 H2BD 135.4 . . ?
 H2AA C2 H2AB 120.0 . . ?
 H2BC C2 H2BD 120.0 . . ?
 C3 C2 Pd03 69.4(6) . . ?
 C3 C2 H2AA 120.0 . . ?
 C3 C2 H2AB 120.0 . . ?
 C3A C2 Pd03 69.3(8) . . ?
 C3A C2 H2BC 120.0 . . ?
 C3A C2 H2BD 120.0 . . ?
 Pd03 C3 H3 133.0 . . ?
 C1 C3 Pd03 72.7(6) . . ?
 C1 C3 C2 131.8(18) . . ?
 C1 C3 H3 114.1 . . ?
 C2 C3 Pd03 75.0(7) . . ?
 C2 C3 H3 114.1 . . ?
 Pd03 C3A H3A 133.4 . . ?
 C1 C3A Pd03 72.9(7) . . ?
 C1 C3A C2 133(2) . . ?
 C1 C3A H3A 113.6 . . ?
 C2 C3A Pd03 75.2(8) . . ?
 C2 C3A H3A 113.6 . . ?

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
 Pd02 C00U C019 C013 53.7(10) . . . . ?
 Pd02 C00U C0 C013 -56.5(8) . . . . ?
 Pd02 C013 C019 C00U -51.6(10) . . . . ?
 Pd02 C013 C0 C00U 54.2(8) . . . . ?
 Pd03 C1 C3 C2 50.0(19) . . . . ?
 Pd03 C1 C3A C2 -49(3) . . . . ?
 Pd03 C2 C3 C1 -49.2(18) . . . . ?
 Pd03 C2 C3A C1 49(3) . . . . ?
 N006 C00C C00D N008 0.2(6) . . . . ?
 N007 C00H C00P N009 0.0(7) . . . . ?
 C00A N006 C00C C00D -0.4(5) . . . . ?
 C00A N006 B00Q N007 -41.4(6) . . . . ?
 C00A N006 B00Q C00B 78.7(5) . . . . ?
 C00A N006 B00Q C00E -158.2(4) . . . . ?
 C00A N008 C00D C00C 0.1(6) . . . . ?
 C00A N008 C00J C00X 102.8(6) . . . . ?
 C00A N008 C00J C00Z -137.5(5) . . . . ?
 C00A N008 C00J C011 -18.1(8) . . . . ?
 C00B C00F C00M C00V 1.2(9) . . . . ?
 C00B C00I C00N C00V 0.8(9) . . . . ?
 C00C N006 C00A Sb01 -173.8(3) . . . . ?
 C00C N006 C00A N008 0.4(5) . . . . ?
 C00C N006 B00Q N007 151.4(4) . . . . ?
 C00C N006 B00Q C00B -88.6(5) . . . . ?
 C00C N006 B00Q C00E 34.6(6) . . . . ?
 C00D N008 C00A Sb01 173.4(3) . . . . ?
 C00D N008 C00A N006 -0.3(5) . . . . ?
 C00D N008 C00J C00X -74.7(6) . . . . ?
 C00D N008 C00J C00Z 45.0(6) . . . . ?
 C00D N008 C00J C011 164.5(5) . . . . ?
 C00E C00L C00R C00K -0.9(9) . . . . ?
 C00E C00O C00T C00K 0.1(11) . . . . ?
 C00F C00B C00I C00N -0.4(8) . . . . ?
 C00F C00B B00Q N006 -133.5(5) . . . . ?
 C00F C00B B00Q N007 -14.2(6) . . . . ?
 C00F C00B B00Q C00E 106.9(5) . . . . ?
 C00F C00M C00V C00N -0.8(9) . . . . ?
 C00G N007 C00H C00P 0.0(6) . . . . ?
 C00G N007 B00Q N006 41.0(7) . . . . ?
 C00G N007 B00Q C00B -78.7(6) . . . . ?
 C00G N007 B00Q C00E 157.2(5) . . . . ?
 C00G N009 C00P C00H -0.1(7) . . . . ?
 C00G N009 C00S C00W -95.0(7) . . . . ?
 C00G N009 C00S C00Y 144.0(6) . . . . ?
 C00G N009 C00S C010 25.2(8) . . . . ?
 C00H N007 C00G Sb01 173.2(4) . . . . ?
 C00H N007 C00G N009 -0.1(6) . . . . ?
 C00H N007 B00Q N006 -149.7(4) . . . . ?
 C00H N007 B00Q C00B 90.6(5) . . . . ?
 C00H N007 B00Q C00E -33.5(6) . . . . ?
 C00I C00B C00F C00M -0.6(8) . . . . ?
 C00I C00B B00Q N006 49.6(6) . . . . ?
 C00I C00B B00Q N007 169.0(4) . . . . ?
 C00I C00B B00Q C00E -69.9(6) . . . . ?
 C00I C00N C00V C00M -0.1(9) . . . . ?
 C00J N008 C00A Sb01 -4.3(7) . . . . ?
 C00J N008 C00A N006 -178.0(5) . . . . ?
 C00J N008 C00D C00C 178.1(4) . . . . ?
 C00L C00E C00O C00T -1.3(9) . . . . ?
 C00L C00E B00Q N006 51.6(6) . . . . ?
 C00L C00E B00Q N007 -65.5(6) . . . . ?
 C00L C00E B00Q C00B 172.4(4) . . . . ?
 C00O C00E C00L C00R 1.7(8) . . . . ?
 C00O C00E B00Q N006 -130.0(5) . . . . ?
 C00O C00E B00Q N007 112.8(5) . . . . ?
 C00O C00E B00Q C00B -9.3(7) . . . . ?
 C00P N009 C00G Sb01 -172.6(4) . . . . ?
 C00P N009 C00G N007 0.1(6) . . . . ?
 C00P N009 C00S C00W 80.9(7) . . . . ?
 C00P N009 C00S C00Y -40.1(8) . . . . ?
 C00P N009 C00S C010 -158.9(5) . . . . ?
 B00Q N006 C00A Sb01 17.6(6) . . . . ?
 B00Q N006 C00A N008 -168.2(4) . . . . ?
 B00Q N006 C00C C00D 169.6(4) . . . . ?
 B00Q N007 C00G Sb01 -16.5(7) . . . . ?
 B00Q N007 C00G N009 170.2(5) . . . . ?
 B00Q N007 C00H C00P -171.6(5) . . . . ?
 B00Q C00B C00F C00M -177.5(5) . . . . ?
 B00Q C00B C00I C00N 176.6(5) . . . . ?
 B00Q C00E C00L C00R -179.9(5) . . . . ?
 B00Q C00E C00O C00T -179.7(6) . . . . ?
 C00R C00K C00T C00O 0.7(12) . . . . ?
 C00S N009 C00G Sb01 3.7(9) . . . . ?
 C00S N009 C00G N007 176.4(5) . . . . ?
 C00S N009 C00P C00H -176.9(5) . . . . ?
 C00T C00K C00R C00L -0.3(11) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.033 0.033 0.250 41.0 0.0 ?
 2 0.033 -0.033 0.750 41.0 0.0 ?
 3 0.232 0.232 0.500 221.6 49.1 '1.16 C5H12'
 4 -0.268 0.268 0.750 221.6 51.4 '1.16 C5H12'
 5 0.268 0.732 0.250 221.6 51.7 '1.16 C5H12'
 6 -0.232 0.768 0.000 221.6 50.1 '1.16 C5H12'
 7 0.467 0.467 0.000 41.0 0.0 ?
 8 0.533 0.533 0.500 41.0 0.5 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_original_sample_id  zjy_5_811_4
_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.640
_oxdiff_exptl_absorpt_empirical_full_min  0.735


#===END


data_zjy_3_502_2_aut
_audit_creation_method 'Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
'
_audit_creation_date	2022-11-07
_audit_update_record	2022-11-07
_chemical_formula_sum	'C48 H42 B2 F15 N4 O Sb'
_chemical_name_systematic
;
zjy_3_502_2
;
_chemical_formula_weight	1119.220
_refine_ls_R_factor_all	0.065
_cell_length_a	12.2361(3)
_cell_length_b	13.8674(4)
_cell_length_c	16.8994(5)
_cell_angle_alpha	99.843(2)
_cell_angle_beta	107.396(3)
_cell_angle_gamma	105.785(2)
_cell_volume	2531.9(1)
_cell_formula_units_Z	2
_symmetry_int_tables_number	2
_symmetry_space_group_name_H-M	'P -1'
_symmetry_space_group_name_Hall	'-P_1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sb	?	1.200
F	?	1.200
N	?	1.200
C	?	1.200
O	?	1.200
H	?	1.200
B	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Sb00 Sb  0.1775(0)  0.5716(0)  0.2784(0)  1.000 2 i ? d Uani  0.03947(11)
F002 F  0.4419(2)  0.6881(2)  0.4478(2)  1.000 2 i ? d Uani  0.0508(6)
F003 F  0.0751(2)  0.7401(2)  0.5472(2)  1.000 2 i ? d Uani  0.0507(6)
F004 F  0.4959(2)  0.8060(2)  0.6018(2)  1.000 2 i ? d Uani  0.0510(6)
F005 F  0.0218(2)  0.6189(2)  0.3916(2)  1.000 2 i ? d Uani  0.0540(6)
F006 F  0.0959(3)  0.9007(3)  0.6981(2)  1.000 2 i ? d Uani  0.0684(8)
F007 F  0.3950(3)  1.0151(3)  0.5779(2)  1.000 2 i ? d Uani  0.0683(8)
F008 F  0.1910(3)  0.6530(2)  0.6806(2)  1.000 2 i ? d Uani  0.0681(8)
N009 N  0.3998(3)  0.5086(3)  0.2829(2)  1.000 2 i ? d Uani  0.0377(7)
F00A F  0.4009(4)  1.0084(3)  0.8395(2)  1.000 2 i ? d Uani  0.0755(9)
N00B N  0.4057(3)  0.6798(3)  0.2437(2)  1.000 2 i ? d Uani  0.0366(7)
F00C F -0.0092(4)  1.0317(3)  0.6399(3)  1.000 2 i ? d Uani  0.1003(15)
F00D F  0.3664(5)  0.9611(4)  0.9794(3)  1.000 2 i ? d Uani  0.0979(13)
F00E F  0.0875(5)  1.1590(3)  0.5521(3)  1.000 2 i ? d Uani  0.1112(18)
N00F N  0.3216(3)  0.7981(3)  0.2642(2)  1.000 2 i ? d Uani  0.0445(8)
N00G N  0.3079(3)  0.4142(3)  0.3512(2)  1.000 2 i ? d Uani  0.0445(8)
F00H F  0.1500(4)  0.6104(3)  0.8182(3)  1.000 2 i 1 d Uani  0.0876(11)
C00I C  0.1698(4)  0.7285(3)  0.5250(3)  1.000 2 i ? d Uani  0.0411(9)
F00J F  0.2941(5)  1.1502(3)  0.5250(3)  1.000 2 i ? d Uani  0.1030(14)
C00K C  0.3044(3)  0.4885(3)  0.3080(3)  1.000 2 i ? d Uani  0.0387(8)
F00L F  0.2393(5)  0.7624(4)  0.9704(3)  1.000 2 i ? d Uani  0.1064(14)
C00M C  0.3131(3)  0.6980(3)  0.2633(3)  1.000 2 i ? d Uani  0.0374(8)
C00N C  0.2880(4)  0.7812(3)  0.5830(3)  1.000 2 i ? d Uani  0.0399(8)
C00O C  0.3485(3)  0.6995(3)  0.4715(3)  1.000 2 i ? d Uani  0.0391(8)
C00P C  0.1402(3)  0.6651(3)  0.4439(3)  1.000 2 i ? d Uani  0.0424(9)
O00Q O  0.3100(5)  0.1797(4)  0.0140(3)  1.000 2 i ? d Uani  0.0860(13)
C00R C  0.5418(4)  0.5787(3)  0.2036(3)  1.000 2 i ? d Uani  0.0421(9)
C00S C  0.4670(4)  0.4483(4)  0.3120(3)  1.000 2 i ? d Uani  0.0494(10)
H00S H  0.5400  0.4473  0.3034  1.000 2 i ? calc Uiso  0.05900
C00T C  0.2969(4)  0.8334(4)  0.7526(3)  1.000 2 i ? d Uani  0.0484(10)
C00U C  0.2293(4)  0.6506(3)  0.4134(3)  1.000 2 i ? d Uani  0.0419(9)
C00V C  0.3755(3)  0.7615(3)  0.5523(3)  1.000 2 i ? d Uani  0.0411(8)
C00W C  0.2930(4)  0.5059(4)  0.1248(3)  1.000 2 i ? d Uani  0.0431(9)
C00X C  0.6659(5)  0.5340(5)  0.1245(4)  1.000 2 i ? d Uani  0.0635(14)
H00X H  0.6710  0.4998  0.0727  1.000 2 i ? calc Uiso  0.07600
C00Y C  0.4122(4)  0.3915(4)  0.3544(4)  1.000 2 i ? d Uani  0.0555(11)
H00Y H  0.4399  0.3438  0.3820  1.000 2 i ? calc Uiso  0.06700
C00Z C  0.5517(4)  0.5294(4)  0.1283(3)  1.000 2 i ? d Uani  0.050(1)
H00Z H  0.4800  0.4922  0.0788  1.000 2 i ? calc Uiso  0.06000
C010 C  0.2528(4)  0.9527(4)  0.6428(3)  1.000 2 i ? d Uani  0.0474(10)
C011 C  0.2187(4)  0.3588(4)  0.3872(3)  1.000 2 i ? d Uani  0.0519(10)
C012 C  0.1154(4)  0.7859(4)  0.2642(4)  1.000 2 i ? d Uani  0.0592(13)
H01A H  0.1190  0.7439  0.3054  1.000 2 i ? calc Uiso  0.08900
H01B H  0.0820  0.7398  0.2054  1.000 2 i ? calc Uiso  0.08900
H01C H  0.0629  0.8267  0.2703  1.000 2 i ? calc Uiso  0.08900
C013 C  0.4742(4)  0.7700(4)  0.2334(3)  1.000 2 i ? d Uani  0.0481(10)
H013 H  0.5453  0.7790  0.2194  1.000 2 i ? calc Uiso  0.05800
C014 C  0.7705(4)  0.5877(5)  0.1956(4)  1.000 2 i ? d Uani  0.0643(14)
H014 H  0.8475  0.5902  0.1927  1.000 2 i ? calc Uiso  0.07700
C015 C  0.4239(4)  0.8435(4)  0.2466(3)  1.000 2 i ? d Uani  0.0508(10)
H015 H  0.4532  0.9134  0.2442  1.000 2 i ? calc Uiso  0.06100
C016 C  0.6504(4)  0.6332(4)  0.2745(3)  1.000 2 i ? d Uani  0.0477(10)
H016 H  0.6465  0.6681  0.3266  1.000 2 i ? calc Uiso  0.05700
C017 C  0.1488(4)  0.9614(4)  0.6560(3)  1.000 2 i ? d Uani  0.0536(11)
C018 C  0.2413(4)  0.8580(4)  0.2819(4)  1.000 2 i ? d Uani  0.0528(11)
C019 C  0.2359(5)  0.7329(4)  0.7521(4)  1.000 2 i ? d Uani  0.0555(11)
C01A C  0.0944(5)  0.3680(5)  0.3446(4)  1.000 2 i ? d Uani  0.0611(13)
H01D H  0.0984  0.4399  0.3649  1.000 2 i ? calc Uiso  0.09200
H01E H  0.0331  0.3209  0.3598  1.000 2 i ? calc Uiso  0.09200
H01F H  0.0720  0.3491  0.2819  1.000 2 i ? calc Uiso  0.09200
C01B C  0.2968(5)  1.0191(4)  0.5971(3)  1.000 2 i ? d Uani  0.0581(12)
B2 B  0.4116(4)  0.5683(4)  0.2116(3)  1.000 2 i ? d Uani  0.0361(9)
C01D C  0.3394(5)  0.9076(5)  0.8325(4)  1.000 2 i ? d Uani  0.0572(12)
C01E C  0.2987(6)  0.9178(5)  0.3786(5)  1.000 2 i ? d Uani  0.0760(18)
H01G H  0.2501  0.9594  0.3921  1.000 2 i ? calc Uiso  0.11400
H01H H  0.3821  0.9639  0.3919  1.000 2 i ? calc Uiso  0.11400
H01I H  0.3003  0.8680  0.4133  1.000 2 i ? calc Uiso  0.11400
C01F C  0.7641(4)  0.6376(4)  0.2709(4)  1.000 2 i ? d Uani  0.0579(12)
H01J H  0.8364  0.6748  0.3200  1.000 2 i ? calc Uiso  0.06900
C01G C  0.0936(5)  1.0297(5)  0.6266(4)  1.000 2 i ? d Uani  0.0697(17)
C01H C  0.2078(6)  0.2448(5)  0.3672(5)  1.000 2 i 1 d Uani  0.0750(17)
H01K H  0.1833  0.2165  0.3048  1.000 2 i ? calc Uiso  0.11300
H01L H  0.1463  0.2058  0.3869  1.000 2 i ? calc Uiso  0.11300
H01M H  0.2867  0.2387  0.3969  1.000 2 i ? calc Uiso  0.11300
C01I C  0.1430(6)  1.0931(4)  0.5818(4)  1.000 2 i ? d Uani  0.0721(17)
C01J C  0.1392(5)  0.5062(6) -0.0064(3)  1.000 2 i ? d Uani  0.0685(16)
H01N H  0.1068  0.5436 -0.0439  1.000 2 i ? calc Uiso  0.08200
C01K C  0.2427(4)  0.5588(4)  0.0680(3)  1.000 2 i ? d Uani  0.0487(10)
H01O H  0.2800  0.6321  0.0804  1.000 2 i ? calc Uiso  0.05800
C01L C  0.2364(5)  0.3989(4)  0.1026(4)  1.000 2 i ? d Uani  0.0590(12)
H01P H  0.2683  0.3606  0.1394  1.000 2 i ? calc Uiso  0.07100
C01M C  0.2677(7)  0.4071(6)  0.4838(4)  1.000 2 i ? d Uani  0.0823(18)
H01Q H  0.3498  0.4047  0.5091  1.000 2 i ? calc Uiso  0.12300
H01R H  0.2140  0.3681  0.5090  1.000 2 i ? calc Uiso  0.12300
H01S H  0.2709  0.4797  0.4956  1.000 2 i ? calc Uiso  0.12300
B1 B  0.3219(4)  0.8713(4)  0.6723(3)  1.000 2 i ? d Uani  0.0441(10)
C01O C  0.1336(6)  0.3459(6)  0.0276(4)  1.000 2 i ? d Uani  0.0792(18)
H01T H  0.0975  0.2722  0.0129  1.000 2 i ? calc Uiso  0.09500
C01P C  0.2144(6)  0.7081(5)  0.8237(4)  1.000 2 i ? d Uani  0.0667(14)
C01Q C  0.0851(6)  0.4016(6) -0.0250(4)  1.000 2 i ? d Uani  0.0805(19)
H01U H  0.0131  0.3664 -0.0747  1.000 2 i ? calc Uiso  0.09700
C01R C  0.2445(6)  1.0874(4)  0.5678(4)  1.000 2 i ? d Uani  0.0703(16)
C01S C  0.3230(6)  0.8855(5)  0.9041(4)  1.000 2 i ? d Uani  0.0687(15)
C01T C  0.2595(6)  0.7849(6)  0.9006(4)  1.000 2 i ? d Uani  0.0718(16)
C01U C  0.3369(10)  0.2191(7) -0.0522(6)  1.000 2 i ? d Uani  0.104(3)
H01Y H  0.4061  0.2014 -0.0613  1.000 2 i ? calc Uiso  0.12400
H H  0.3596  0.2959 -0.0363  1.000 2 i ? calc Uiso  0.12400
C01V C  0.2368(9)  0.9319(8)  0.2264(7)  1.000 2 i ? d Uani  0.112(3)
H01V H  0.2063  0.8926  0.1656  1.000 2 i ? calc Uiso  0.16800
H01W H  0.3189  0.9820  0.2420  1.000 2 i ? calc Uiso  0.16800
H01X H  0.1823  0.9694  0.2355  1.000 2 i ? calc Uiso  0.16800
C01W C  0.4097(7)  0.2140(7)  0.0926(6)  1.000 2 i ? d Uani  0.091(2)
H01Z H  0.4369  0.2909  0.1141  1.000 2 i ? calc Uiso  0.10900
HA H  0.4783  0.1956  0.0831  1.000 2 i 1 calc Uiso  0.10900
C01X C  0.3785(9)  0.1677(7)  0.1567(6)  1.000 2 i ? d Uani  0.101(2)
H01 H  0.4483  0.1959  0.2114  1.000 2 i ? calc Uiso  0.15100
HB H  0.3570  0.0920  0.1374  1.000 2 i ? calc Uiso  0.15100
HC H  0.3088  0.1839  0.1649  1.000 2 i ? calc Uiso  0.15100
C01Y C  0.2243(12)  0.1704(8) -0.1337(6)  1.000 2 i ? d Uani  0.126(4)
H1 H  0.1653  0.2053 -0.1310  1.000 2 i ? calc Uiso  0.18900
HD H  0.1878  0.0962 -0.1392  1.000 2 i ? calc Uiso  0.18900
HE H  0.2471  0.1782 -0.1838  1.000 2 i 1 calc Uiso  0.18900
F01Z F  0.4504(19)  0.9242(14)  0.7105(15)  1.000 2 i ? d Uani  0.358(10)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb00 C00K . .  2.167(4) no
Sb00 C00M . .  2.171(4) no
Sb00 C00U . .  2.170(4) no
F002 C00O . .  1.357(4) no
F003 C00I . .  1.360(4) no
F004 C00V . .  1.358(5) no
F005 C00P . .  1.351(5) no
F006 C017 . .  1.348(7) no
F007 C01B . .  1.347(7) no
F008 C019 . .  1.344(7) no
N009 C00K . .  1.335(5) no
N009 C00S . .  1.374(5) no
N009 B2 . .  1.593(6) no
F00A C01D . .  1.362(7) no
N00B C00M . .  1.345(5) no
N00B C013 . .  1.374(6) no
N00B B2 . .  1.578(5) no
F00C C01G . .  1.349(7) no
F00D C01S . .  1.355(8) no
F00E C01I . .  1.356(6) no
N00F C00M . .  1.360(5) no
N00F C015 . .  1.382(6) no
N00F C018 . .  1.510(5) no
N00G C00K . .  1.363(5) no
N00G C00Y . .  1.383(6) no
N00G C011 . .  1.501(6) no
F00H C01P . .  1.341(7) no
C00I C00N . .  1.385(6) no
C00I C00P . .  1.379(7) no
F00J C01R . .  1.355(8) no
F00L C01T . .  1.344(7) no
C00N C00V . .  1.390(6) no
C00N B1 . .  1.647(7) no
C00O C00U . .  1.389(6) no
C00O C00V . .  1.373(6) no
C00P C00U . .  1.383(6) no
O00Q C01U . .  1.409(10) no
O00Q C01W . .  1.407(9) no
C00R C00Z . .  1.393(7) no
C00R C016 . .  1.401(6) no
C00R B2 . .  1.608(5) no
C00S H00S . .  0.9500 no
C00S C00Y . .  1.332(7) no
C00T C019 . .  1.388(7) no
C00T C01D . .  1.402(8) no
C00T B1 . .  1.617(7) no
C00W B2 . .  1.618(6) no
C00W C01K . .  1.404(6) no
C00W C01L . .  1.385(7) no
C00X H00X . .  0.9500 no
C00X C00Z . .  1.403(6) no
C00X C014 . .  1.375(8) no
C00Y H00Y . .  0.9500 no
C00Z H00Z . .  0.9500 no
C010 C017 . .  1.388(7) no
C010 C01B . .  1.399(8) no
C010 B1 . .  1.643(6) no
C011 C01A . .  1.527(7) no
C011 C01H . .  1.518(8) no
C011 C01M . .  1.515(8) no
C012 H01A . .  0.9800 no
C012 H01B . .  0.9800 no
C012 H01C . .  0.9800 no
C012 C018 . .  1.499(8) no
C013 H013 . .  0.9500 no
C013 C015 . .  1.346(7) no
C014 H014 . .  0.9500 no
C014 C01F . .  1.376(8) no
C015 H015 . .  0.9500 no
C016 H016 . .  0.9500 no
C016 C01F . .  1.396(6) no
C017 C01G . .  1.382(7) no
C018 C01E . .  1.545(9) no
C018 C01V . .  1.504(9) no
C019 C01P . .  1.392(8) no
C01A H01D . .  0.9800 no
C01A H01E . .  0.9800 no
C01A H01F . .  0.9800 no
C01B C01R . .  1.362(7) no
C01D C01S . .  1.355(8) no
C01E H01G . .  0.9800 no
C01E H01H . .  0.9800 no
C01E H01I . .  0.9800 no
C01F H01J . .  0.9500 no
C01G C01I . .  1.387(10) no
C01H H01K . .  0.9800 no
C01H H01L . .  0.9800 no
C01H H01M . .  0.9800 no
C01I C01R . .  1.352(10) no
C01J H01N . .  0.9500 no
C01J C01K . .  1.395(7) no
C01J C01Q . .  1.355(11) no
C01K H01O . .  0.9500 no
C01L H01P . .  0.9500 no
C01L C01O . .  1.398(8) no
C01M H01Q . .  0.9800 no
C01M H01R . .  0.9800 no
C01M H01S . .  0.9800 no
B1 F01Z . .  1.42(2) no
C01O H01T . .  0.9500 no
C01O C01Q . .  1.383(11) no
C01P C01T . .  1.38(1) no
C01Q H01U . .  0.9500 no
C01S C01T . .  1.381(10) no
C01U H01Y . .  0.9900 no
C01U H . .  0.9900 no
C01U C01Y . .  1.514(14) no
C01V H01V . .  0.9800 no
C01V H01W . .  0.9800 no
C01V H01X . .  0.9800 no
C01W H01Z . .  0.9900 no
C01W HA . .  0.9900 no
C01W C01X . .  1.444(12) no
C01X H01 . .  0.9800 no
C01X HB . .  0.9800 no
C01X HC . .  0.9800 no
C01Y H1 . .  0.9800 no
C01Y HD . .  0.9800 no
C01Y HE . .  0.9800 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C00K Sb00 C00M . . . 91.48(15) no
C00K Sb00 C00U . . . 92.42(15) no
C00U Sb00 C00M . . . 91.59(16) no
C00K N009 C00S . . . 108.1(3) no
C00K N009 B2 . . . 124.1(3) no
C00S N009 B2 . . . 125.9(3) no
C00M N00B C013 . . . 107.9(3) no
C00M N00B B2 . . . 124.9(3) no
C013 N00B B2 . . . 124.9(3) no
C00M N00F C015 . . . 108.0(3) no
C00M N00F C018 . . . 130.2(4) no
C015 N00F C018 . . . 121.8(4) no
C00K N00G C00Y . . . 107.0(4) no
C00K N00G C011 . . . 130.4(3) no
C00Y N00G C011 . . . 122.6(4) no
F003 C00I C00N . . . 119.3(4) no
F003 C00I C00P . . . 116.5(4) no
C00P C00I C00N . . . 124.2(3) no
N009 C00K Sb00 . . . 119.9(3) no
N009 C00K N00G . . . 108.6(3) no
N00G C00K Sb00 . . . 131.5(3) no
N00B C00M Sb00 . . . 119.4(3) no
N00B C00M N00F . . . 108.3(3) no
N00F C00M Sb00 . . . 132.1(3) no
C00I C00N C00V . . . 113.2(4) no
C00I C00N B1 . . . 123.1(3) no
C00V C00N B1 . . . 123.1(4) no
F002 C00O C00U . . . 119.6(4) no
F002 C00O C00V . . . 118.5(3) no
C00V C00O C00U . . . 121.9(3) no
F005 C00P C00I . . . 119.5(3) no
F005 C00P C00U . . . 119.0(4) no
C00I C00P C00U . . . 121.5(4) no
C01U O00Q C01W . . . 113.9(7) no
C00Z C00R C016 . . . 117.2(4) no
C00Z C00R B2 . . . 121.8(4) no
C016 C00R B2 . . . 120.9(4) no
N009 C00S H00S . . . 125.90 no
C00Y C00S N009 . . . 108.3(4) no
C00Y C00S H00S . . . 125.90 no
C019 C00T C01D . . . 114.3(5) no
C019 C00T B1 . . . 127.0(5) no
C01D C00T B1 . . . 118.7(4) no
C00O C00U Sb00 . . . 124.9(3) no
C00P C00U Sb00 . . . 119.2(3) no
C00P C00U C00O . . . 115.4(4) no
F004 C00V C00N . . . 120.5(4) no
F004 C00V C00O . . . 115.7(3) no
C00O C00V C00N . . . 123.8(4) no
C01K C00W B2 . . . 121.0(4) no
C01L C00W B2 . . . 122.2(4) no
C01L C00W C01K . . . 116.8(4) no
C00Z C00X H00X . . . 119.90 no
C014 C00X H00X . . . 119.90 no
C014 C00X C00Z . . . 120.3(5) no
N00G C00Y H00Y . . . 126.00 no
C00S C00Y N00G . . . 108.0(4) no
C00S C00Y H00Y . . . 126.00 no
C00R C00Z C00X . . . 120.9(5) no
C00R C00Z H00Z . . . 119.50 no
C00X C00Z H00Z . . . 119.50 no
C017 C010 C01B . . . 114.2(4) no
C017 C010 B1 . . . 126.4(4) no
C01B C010 B1 . . . 119.4(4) no
N00G C011 C01A . . . 109.8(4) no
N00G C011 C01H . . . 107.7(4) no
N00G C011 C01M . . . 108.4(4) no
C01H C011 C01A . . . 109.5(5) no
C01M C011 C01A . . . 110.9(5) no
C01M C011 C01H . . . 110.5(5) no
H01A C012 H01B . . . 109.50 no
H01A C012 H01C . . . 109.50 no
H01B C012 H01C . . . 109.50 no
C018 C012 H01A . . . 109.50 no
C018 C012 H01B . . . 109.50 no
C018 C012 H01C . . . 109.50 no
N00B C013 H013 . . . 125.70 no
C015 C013 N00B . . . 108.6(4) no
C015 C013 H013 . . . 125.70 no
C00X C014 H014 . . . 119.80 no
C00X C014 C01F . . . 120.3(4) no
C01F C014 H014 . . . 119.80 no
N00F C015 H015 . . . 126.40 no
C013 C015 N00F . . . 107.1(4) no
C013 C015 H015 . . . 126.40 no
C00R C016 H016 . . . 119.00 no
C01F C016 C00R . . . 122.0(4) no
C01F C016 H016 . . . 119.00 no
F006 C017 C010 . . . 120.3(4) no
F006 C017 C01G . . . 116.8(5) no
C01G C017 C010 . . . 122.9(6) no
N00F C018 C01E . . . 107.2(4) no
C012 C018 N00F . . . 111.2(4) no
C012 C018 C01E . . . 108.2(5) no
C012 C018 C01V . . . 110.6(5) no
C01V C018 N00F . . . 108.6(5) no
C01V C018 C01E . . . 111.1(6) no
F008 C019 C00T . . . 121.4(5) no
F008 C019 C01P . . . 115.6(5) no
C00T C019 C01P . . . 123.0(5) no
C011 C01A H01D . . . 109.50 no
C011 C01A H01E . . . 109.50 no
C011 C01A H01F . . . 109.50 no
H01D C01A H01E . . . 109.50 no
H01D C01A H01F . . . 109.50 no
H01E C01A H01F . . . 109.50 no
F007 C01B C010 . . . 119.5(4) no
F007 C01B C01R . . . 116.4(5) no
C01R C01B C010 . . . 124.1(6) no
N009 B2 C00R . . . 107.6(3) no
N009 B2 C00W . . . 107.5(3) no
N00B B2 N009 . . . 107.7(3) no
N00B B2 C00R . . . 110.1(3) no
N00B B2 C00W . . . 107.4(3) no
C00R B2 C00W . . . 116.3(3) no
F00A C01D C00T . . . 118.6(4) no
C01S C01D F00A . . . 117.3(5) no
C01S C01D C00T . . . 124.1(6) no
C018 C01E H01G . . . 109.50 no
C018 C01E H01H . . . 109.50 no
C018 C01E H01I . . . 109.50 no
H01G C01E H01H . . . 109.50 no
H01G C01E H01I . . . 109.50 no
H01H C01E H01I . . . 109.50 no
C014 C01F C016 . . . 119.3(5) no
C014 C01F H01J . . . 120.30 no
C016 C01F H01J . . . 120.30 no
F00C C01G C017 . . . 119.4(7) no
F00C C01G C01I . . . 121.2(5) no
C017 C01G C01I . . . 119.4(5) no
C011 C01H H01K . . . 109.50 no
C011 C01H H01L . . . 109.50 no
C011 C01H H01M . . . 109.50 no
H01K C01H H01L . . . 109.50 no
H01K C01H H01M . . . 109.50 no
H01L C01H H01M . . . 109.50 no
F00E C01I C01G . . . 119.1(6) no
C01R C01I F00E . . . 121.2(7) no
C01R C01I C01G . . . 119.7(5) no
C01K C01J H01N . . . 120.00 no
C01Q C01J H01N . . . 120.00 no
C01Q C01J C01K . . . 119.9(6) no
C00W C01K H01O . . . 119.20 no
C01J C01K C00W . . . 121.5(5) no
C01J C01K H01O . . . 119.20 no
C00W C01L H01P . . . 119.10 no
C00W C01L C01O . . . 121.8(6) no
C01O C01L H01P . . . 119.10 no
C011 C01M H01Q . . . 109.50 no
C011 C01M H01R . . . 109.50 no
C011 C01M H01S . . . 109.50 no
H01Q C01M H01R . . . 109.50 no
H01Q C01M H01S . . . 109.50 no
H01R C01M H01S . . . 109.50 no
C00T B1 C00N . . . 117.8(4) no
C00T B1 C010 . . . 113.2(4) no
C010 B1 C00N . . . 105.5(4) no
F01Z B1 C00N . . . 110.2(8) no
F01Z B1 C00T . . . 99.9(9) no
F01Z B1 C010 . . . 110.0(8) no
C01L C01O H01T . . . 120.30 no
C01Q C01O C01L . . . 119.3(6) no
C01Q C01O H01T . . . 120.30 no
F00H C01P C019 . . . 120.3(6) no
F00H C01P C01T . . . 120.1(5) no
C01T C01P C019 . . . 119.6(6) no
C01J C01Q C01O . . . 120.6(6) no
C01J C01Q H01U . . . 119.70 no
C01O C01Q H01U . . . 119.70 no
F00J C01R C01B . . . 120.3(7) no
C01I C01R F00J . . . 119.9(5) no
C01I C01R C01B . . . 119.8(6) no
F00D C01S C01T . . . 119.1(5) no
C01D C01S F00D . . . 121.0(6) no
C01D C01S C01T . . . 119.9(6) no
F00L C01T C01P . . . 120.4(6) no
F00L C01T C01S . . . 120.6(6) no
C01P C01T C01S . . . 119.0(5) no
O00Q C01U H01Y . . . 110.10 no
O00Q C01U H . . . 110.10 no
O00Q C01U C01Y . . . 108.0(8) no
H01Y C01U H . . . 108.40 no
C01Y C01U H01Y . . . 110.10 no
C01Y C01U H . . . 110.10 no
C018 C01V H01V . . . 109.50 no
C018 C01V H01W . . . 109.50 no
C018 C01V H01X . . . 109.50 no
H01V C01V H01W . . . 109.50 no
H01V C01V H01X . . . 109.50 no
H01W C01V H01X . . . 109.50 no
O00Q C01W H01Z . . . 109.30 no
O00Q C01W HA . . . 109.30 no
O00Q C01W C01X . . . 111.5(7) no
H01Z C01W HA . . . 108.00 no
C01X C01W H01Z . . . 109.30 no
C01X C01W HA . . . 109.30 no
C01W C01X H01 . . . 109.50 no
C01W C01X HB . . . 109.50 no
C01W C01X HC . . . 109.50 no
H01 C01X HB . . . 109.50 no
H01 C01X HC . . . 109.50 no
HB C01X HC . . . 109.50 no
C01U C01Y H1 . . . 109.50 no
C01U C01Y HD . . . 109.50 no
C01U C01Y HE . . . 109.50 no
H1 C01Y HD . . . 109.50 no
H1 C01Y HE . . . 109.50 no
HD C01Y HE . . . 109.50 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F002 C00O C00U Sb00 . . . . -8.7(6) no
F002 C00O C00U C00P . . . . 178.9(4) no
F002 C00O C00V F004 . . . . -0.4(6) no
F002 C00O C00V C00N . . . . 178.3(4) no
F003 C00I C00N C00V . . . . 179.5(4) no
F003 C00I C00N B1 . . . . -9.3(6) no
F003 C00I C00P F005 . . . .  0.1(6) no
F003 C00I C00P C00U . . . . 177.7(4) no
F005 C00P C00U Sb00 . . . .  7.9(5) no
F005 C00P C00U C00O . . . . -179.2(4) no
F006 C017 C01G F00C . . . . -0.9(8) no
F006 C017 C01G C01I . . . . -179.1(5) no
F007 C01B C01R F00J . . . . -2.7(8) no
F007 C01B C01R C01I . . . . 177.6(5) no
F008 C019 C01P F00H . . . . -1.6(7) no
F008 C019 C01P C01T . . . . 178.6(5) no
N009 C00S C00Y N00G . . . .  1.0(6) no
F00A C01D C01S F00D . . . .  0.0(8) no
F00A C01D C01S C01T . . . . 178.9(5) no
N00B C013 C015 N00F . . . . -0.8(6) no
F00C C01G C01I F00E . . . .  0.9(8) no
F00C C01G C01I C01R . . . . -178.4(5) no
F00D C01S C01T F00L . . . .  1.0(9) no
F00D C01S C01T C01P . . . . 179.4(5) no
F00E C01I C01R F00J . . . .  1.5(9) no
F00E C01I C01R C01B . . . . -178.8(5) no
F00H C01P C01T F00L . . . .  0.1(9) no
F00H C01P C01T C01S . . . . -178.4(5) no
C00I C00N C00V F004 . . . . -179.0(4) no
C00I C00N C00V C00O . . . .  2.4(6) no
C00I C00N B1 C00T . . . . 76.8(5) no
C00I C00N B1 C010 . . . . -50.8(5) no
C00I C00N B1 F01Z . . . . -169.6(9) no
C00I C00P C00U Sb00 . . . . -169.7(3) no
C00I C00P C00U C00O . . . .  3.2(6) no
C00K N009 C00S C00Y . . . .  0.2(6) no
C00K N009 B2 N00B . . . . 59.6(5) no
C00K N009 B2 C00R . . . . 178.2(4) no
C00K N009 B2 C00W . . . . -55.8(5) no
C00K N00G C00Y C00S . . . . -1.9(6) no
C00K N00G C011 C01A . . . . 19.1(7) no
C00K N00G C011 C01H . . . . 138.3(5) no
C00K N00G C011 C01M . . . . -102.2(6) no
C00M N00B C013 C015 . . . .  0.0(5) no
C00M N00B B2 N009 . . . . -57.6(5) no
C00M N00B B2 C00R . . . . -174.7(4) no
C00M N00B B2 C00W . . . . 57.8(5) no
C00M N00F C015 C013 . . . .  1.3(5) no
C00M N00F C018 C012 . . . . -23.8(7) no
C00M N00F C018 C01E . . . . 94.3(6) no
C00M N00F C018 C01V . . . . -145.6(6) no
C00N C00I C00P F005 . . . . -178.6(4) no
C00N C00I C00P C00U . . . . -1.0(7) no
C00P C00I C00N C00V . . . . -1.8(6) no
C00P C00I C00N B1 . . . . 169.3(4) no
C00R C016 C01F C014 . . . .  0.3(8) no
C00S N009 C00K Sb00 . . . . 178.1(3) no
C00S N009 C00K N00G . . . . -1.4(5) no
C00S N009 B2 N00B . . . . -137.7(4) no
C00S N009 B2 C00R . . . . -19.0(6) no
C00S N009 B2 C00W . . . . 107.0(4) no
C00T C019 C01P F00H . . . . 176.9(4) no
C00T C019 C01P C01T . . . . -2.9(8) no
C00T C01D C01S F00D . . . . -179.9(5) no
C00T C01D C01S C01T . . . . -1.0(8) no
C00U C00O C00V F004 . . . . -178.8(4) no
C00U C00O C00V C00N . . . . -0.2(7) no
C00V C00N B1 C00T . . . . -113.0(5) no
C00V C00N B1 C010 . . . . 119.5(4) no
C00V C00N B1 F01Z . . . .  0.7(10) no
C00V C00O C00U Sb00 . . . . 169.8(3) no
C00V C00O C00U C00P . . . . -2.7(6) no
C00W C01L C01O C01Q . . . . -1.5(9) no
C00X C014 C01F C016 . . . .  0.1(9) no
C00Y N00G C00K Sb00 . . . . -177.4(4) no
C00Y N00G C00K N009 . . . .  2.0(5) no
C00Y N00G C011 C01A . . . . -157.8(5) no
C00Y N00G C011 C01H . . . . -38.7(6) no
C00Y N00G C011 C01M . . . . 80.9(6) no
C00Z C00R C016 C01F . . . . -0.6(7) no
C00Z C00R B2 N009 . . . . 115.3(4) no
C00Z C00R B2 N00B . . . . -127.6(4) no
C00Z C00R B2 C00W . . . . -5.2(6) no
C00Z C00X C014 C01F . . . . -0.2(9) no
C010 C017 C01G F00C . . . . 178.2(5) no
C010 C017 C01G C01I . . . .  0.0(8) no
C010 C01B C01R F00J . . . . 179.0(5) no
C010 C01B C01R C01I . . . . -0.6(9) no
C011 N00G C00K Sb00 . . . .  5.3(7) no
C011 N00G C00K N009 . . . . -175.3(4) no
C011 N00G C00Y C00S . . . . 175.7(5) no
C013 N00B C00M Sb00 . . . . 176.9(3) no
C013 N00B C00M N00F . . . .  0.8(5) no
C013 N00B B2 N009 . . . . 141.5(4) no
C013 N00B B2 C00R . . . . 24.5(5) no
C013 N00B B2 C00W . . . . -103.0(4) no
C014 C00X C00Z C00R . . . . -0.1(9) no
C015 N00F C00M Sb00 . . . . -176.8(3) no
C015 N00F C00M N00B . . . . -1.3(5) no
C015 N00F C018 C012 . . . . 157.3(5) no
C015 N00F C018 C01E . . . . -84.6(6) no
C015 N00F C018 C01V . . . . 35.5(8) no
C016 C00R C00Z C00X . . . .  0.5(7) no
C016 C00R B2 N009 . . . . -60.8(5) no
C016 C00R B2 N00B . . . . 56.2(5) no
C016 C00R B2 C00W . . . . 178.6(4) no
C017 C010 C01B F007 . . . . -177.8(4) no
C017 C010 C01B C01R . . . .  0.4(8) no
C017 C010 B1 C00N . . . . 105.8(5) no
C017 C010 B1 C00T . . . . -24.5(7) no
C017 C010 B1 F01Z . . . . -135.3(10) no
C017 C01G C01I F00E . . . . 179.1(5) no
C017 C01G C01I C01R . . . . -0.2(9) no
C018 N00F C00M Sb00 . . . .  4.2(7) no
C018 N00F C00M N00B . . . . 179.7(4) no
C018 N00F C015 C013 . . . . -179.6(4) no
C019 C00T C01D F00A . . . . 179.7(4) no
C019 C00T C01D C01S . . . . -0.4(7) no
C019 C00T B1 C00N . . . . -8.4(6) no
C019 C00T B1 C010 . . . . 115.4(5) no
C019 C00T B1 F01Z . . . . -127.6(8) no
C019 C01P C01T F00L . . . . 179.9(5) no
C019 C01P C01T C01S . . . .  1.4(8) no
C01B C010 C017 F006 . . . . 179.0(4) no
C01B C010 C017 C01G . . . .  0.0(7) no
C01B C010 B1 C00N . . . . -71.9(5) no
C01B C010 B1 C00T . . . . 157.8(4) no
C01B C010 B1 F01Z . . . . 47.0(11) no
B2 N009 C00K Sb00 . . . . -16.5(5) no
B2 N009 C00K N00G . . . . 164.0(4) no
B2 N009 C00S C00Y . . . . -164.8(4) no
B2 N00B C00M Sb00 . . . . 13.4(5) no
B2 N00B C00M N00F . . . . -162.8(4) no
B2 N00B C013 C015 . . . . 163.6(4) no
B2 C00R C00Z C00X . . . . -175.8(5) no
B2 C00R C016 C01F . . . . 175.7(4) no
B2 C00W C01K C01J . . . . -179.0(4) no
B2 C00W C01L C01O . . . . 179.8(5) no
C01D C00T C019 F008 . . . . -179.2(4) no
C01D C00T C019 C01P . . . .  2.3(7) no
C01D C00T B1 C00N . . . . 171.9(4) no
C01D C00T B1 C010 . . . . -64.3(6) no
C01D C00T B1 F01Z . . . . 52.7(8) no
C01D C01S C01T F00L . . . . -178.0(5) no
C01D C01S C01T C01P . . . .  0.5(9) no
C01G C01I C01R F00J . . . . -179.1(5) no
C01G C01I C01R C01B . . . .  0.6(9) no
C01K C00W B2 N009 . . . . 147.7(3) no
C01K C00W B2 N00B . . . . 32.1(5) no
C01K C00W B2 C00R . . . . -91.6(4) no
C01K C00W C01L C01O . . . . -0.5(7) no
C01K C01J C01Q C01O . . . . -2.0(9) no
C01L C00W B2 N009 . . . . -32.5(5) no
C01L C00W B2 N00B . . . . -148.1(4) no
C01L C00W B2 C00R . . . . 88.1(5) no
C01L C00W C01K C01J . . . .  1.3(6) no
C01L C01O C01Q C01J . . . .  2.8(10) no
B1 C00N C00V F004 . . . .  9.8(6) no
B1 C00N C00V C00O . . . . -168.7(4) no
B1 C00T C019 F008 . . . .  1.1(7) no
B1 C00T C019 C01P . . . . -177.4(4) no
B1 C00T C01D F00A . . . . -0.6(6) no
B1 C00T C01D C01S . . . . 179.3(5) no
B1 C010 C017 F006 . . . .  1.2(8) no
B1 C010 C017 C01G . . . . -177.8(5) no
B1 C010 C01B F007 . . . .  0.1(7) no
B1 C010 C01B C01R . . . . 178.3(5) no
C01Q C01J C01K C00W . . . . -0.1(7) no
C01U O00Q C01W C01X . . . . -177.4(7) no
C01W O00Q C01U C01Y . . . . 176.4(7) no

#===END

data_111
_audit_creation_date               2023-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Zhou, J.' jyzhou9603@foxmail.com
;
Tsinghua University
College of Chemistry
Tsinghua University
Beijing
100084
China
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          zjy_4_652_2
_chemical_formula_moiety           'C48 H40 B2 F15 N4 O Sb, C4 H10 O'
_chemical_formula_sum              'C52 H50 B2 F15 N4 O2 Sb'
_chemical_formula_weight           1191.33
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb' 'Sb' -0.0562 5.8946
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     10.1787(4)
_cell_length_b                     16.4092(7)
_cell_length_c                     16.6567(7)
_cell_angle_alpha                  76.492(4)
_cell_angle_beta                   85.744(3)
_cell_angle_gamma                  73.440(4)
_cell_volume                       2592.8(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8705
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        75.6140
_cell_measurement_theta_min        4.3540
_shelx_estimated_absorpt_T_max     0.951
_shelx_estimated_absorpt_T_min     0.630
_exptl_absorpt_coefficient_mu      5.096
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.41125
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.526
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1204
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1579
_diffrn_reflns_av_unetI/netI       0.1551
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              16209
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          65.088
_diffrn_reflns_theta_max           65.088
_diffrn_reflns_theta_min           3.501
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2137
_diffrn_detector_type              AtlasS2
_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  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -116.00 -20.00   1.00    3.50    --  -41.81 -38.00  60.00   96
  2  ω    -82.00 -11.00   1.00    3.50    --  -41.81 125.00-150.00   71
  3  ω    -66.00  14.00   1.00    3.50    --  -41.81  38.00-120.00   80
  4  ω   -114.00 -22.00   1.00    3.50    --  -41.81 -57.00 -30.00   92
  5  ω     38.00  91.00   1.00    3.50    --   41.81-125.00 120.00   53
  6  ω     34.00  94.00   1.00    5.00    --  110.95-105.00 -67.00   60
  7  ω     29.00 105.00   1.00    5.00    --  110.95 -95.00 -30.00   76
  8  ω     35.00  72.00   1.00    5.00    --  110.95 -77.00   0.00   37
  9  ω     83.00 155.00   1.00    5.00    --  110.95  30.00 -90.00   72
 10  ω     55.00 105.00   1.00    5.00    --  110.95 -95.00  90.00   50
 11  ω     43.00 137.00   1.00    5.00    --  110.95 -45.00  90.00   94
 12  ω    124.00 150.00   1.00    5.00    --  110.95  77.00  90.00   26
 13  ω     75.00 112.00   1.00    5.00    --  110.95-125.00-150.00   37
 14  ω     63.00 105.00   1.00    5.00    --  110.95 -95.00-150.00   42
 15  ω    107.00 152.00   1.00    5.00    --  110.95  77.00 150.00   45
 16  ω     35.00 134.00   1.00    5.00    --  110.95 -30.00   0.00   99
 17  ω     64.00 106.00   1.00    5.00    --  110.95 -95.00  30.00   42
 18  ω     51.00  76.00   1.00    5.00    --  110.95-125.00 -90.00   25
 19  ω     29.00 115.00   1.00    5.00    --  110.95 -15.00 -90.00   86
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0329546000
_diffrn_orient_matrix_UB_12        0.0468998000
_diffrn_orient_matrix_UB_13        -0.0873505000
_diffrn_orient_matrix_UB_21        -0.0331768000
_diffrn_orient_matrix_UB_22        0.0864991000
_diffrn_orient_matrix_UB_23        0.0285582000
_diffrn_orient_matrix_UB_31        0.1508237000
_diffrn_orient_matrix_UB_32        -0.0202548000
_diffrn_orient_matrix_UB_33        0.0245522000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7366
_reflns_number_total               8812
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.055
_refine_diff_density_min           -1.289
_refine_diff_density_rms           0.128
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       693
_refine_ls_number_reflns           8812
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.1036
_refine_ls_R_factor_gt             0.0659
_refine_ls_restrained_S_all        1.021
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1418
_refine_ls_wR_factor_ref           0.1527
_refine_special_details            ?
_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
C11 \\sim C4: within 20A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 20A
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B), C30(H30A,H30B), C51(H51A,
 H51B), C50(H50A,H50B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C20(H20), C10(H10), C9(H9), C19(H19), C2(H2), C17(H17),
 C22(H22), C23(H23), C18(H18), C26(H26), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C),
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C49(H49A,H49B,H49C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Sb1 Sb -0.10714(3) 0.68646(2) 0.81378(2) 0.01884(12) Uani 1 1 d . . . . .
 F5 F 0.4737(3) 0.11197(19) 0.96053(19) 0.0276(7) Uani 1 1 d . . . . .
 F1 F 0.6348(3) 0.3634(2) 0.8719(2) 0.0359(8) Uani 1 1 d . . . . .
 F6 F 0.5108(3) 0.1367(2) 0.7829(2) 0.0313(7) Uani 1 1 d . . . . .
 F15 F 0.7035(3) 0.2484(2) 0.7610(2) 0.0359(8) Uani 1 1 d . . . . .
 F11 F 0.2381(3) 0.4072(2) 0.70916(19) 0.0308(7) Uani 1 1 d . . . . .
 F10 F 0.1037(3) 0.3206(2) 0.8716(2) 0.0374(8) Uani 1 1 d . . . . .
 F13 F 0.5625(4) 0.4051(2) 0.4959(2) 0.0436(9) Uani 1 1 d . . . . .
 F4 F 0.6742(3) 0.0450(2) 1.0685(2) 0.0390(8) Uani 1 1 d . . . . .
 F14 F 0.7633(3) 0.3040(2) 0.6046(2) 0.0410(9) Uani 1 1 d . . . . .
 F12 F 0.3008(4) 0.4547(2) 0.5506(2) 0.0412(9) Uani 1 1 d . . . . .
 O2 O 0.3401(3) 0.3766(2) 0.8671(2) 0.0208(8) Uani 1 1 d . . . . .
 F2 F 0.8324(3) 0.2944(2) 0.9824(2) 0.0434(9) Uani 1 1 d . . . . .
 F3 F 0.8570(3) 0.1335(3) 1.0822(2) 0.0471(10) Uani 1 1 d . . . . .
 F7 F 0.3653(4) 0.0358(2) 0.7514(2) 0.0454(9) Uani 1 1 d . . . . .
 N4 N -0.0421(4) 0.5906(3) 0.6645(3) 0.0235(10) Uani 1 1 d . . . . .
 F9 F -0.0353(4) 0.2180(3) 0.8413(3) 0.0619(12) Uani 1 1 d . . . . .
 N1 N -0.1019(4) 0.8822(3) 0.7993(3) 0.0179(9) Uani 1 1 d . . . . .
 N2 N 0.0480(4) 0.8179(3) 0.7158(3) 0.0215(9) Uani 1 1 d . . . . .
 O1 O -0.2450(5) 0.8192(3) 0.5073(3) 0.0505(12) Uani 1 1 d . . . . .
 N3 N 0.0815(4) 0.6820(3) 0.6586(3) 0.0222(10) Uani 1 1 d . . . . .
 F8 F 0.0910(4) 0.0745(3) 0.7811(3) 0.0652(13) Uani 1 1 d . . . . .
 C29 C 0.2341(5) 0.4715(3) 0.9561(3) 0.0234(11) Uani 1 1 d . . . . .
 H29A H 0.301990 0.503999 0.943812 0.028 Uiso 1 1 calc R U . . .
 H29B H 0.202979 0.471772 1.012563 0.028 Uiso 1 1 calc R U . . .
 C37 C 0.3166(5) 0.2336(3) 0.8314(3) 0.0200(11) Uani 1 1 d . . . . .
 C36 C 0.5418(5) 0.2427(3) 0.9078(3) 0.0200(11) Uani 1 1 d . . . . .
 C28 C 0.1122(5) 0.5174(3) 0.8979(3) 0.0213(11) Uani 1 1 d . . . . .
 H28A H 0.138958 0.509527 0.842470 0.026 Uiso 1 1 calc R U . . .
 H28B H 0.037481 0.491477 0.915817 0.026 Uiso 1 1 calc R U . . .
 C8 C -0.0149(5) 0.6488(3) 0.7024(3) 0.0190(11) Uani 1 1 d . . . . .
 C31 C 0.5594(5) 0.1619(3) 0.9619(3) 0.0212(11) Uani 1 1 d . . . . .
 C1 C -0.0443(5) 0.8056(3) 0.7760(3) 0.0179(10) Uani 1 1 d . . . . .
 C27 C 0.0641(5) 0.6143(3) 0.8969(3) 0.0221(11) Uani 1 1 d . . . . .
 H27A H 0.140276 0.639233 0.880487 0.027 Uiso 1 1 calc R U . . .
 H27B H 0.036839 0.621469 0.952410 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.0499(5) 0.9035(4) 0.7016(4) 0.0277(12) Uani 1 1 d . . . . .
 H3 H 0.105152 0.929700 0.663209 0.033 Uiso 1 1 calc R U . . .
 C35 C 0.6392(5) 0.2838(3) 0.9197(3) 0.0275(12) Uani 1 1 d . . . . .
 C30 C 0.3014(6) 0.3776(3) 0.9491(3) 0.0246(12) Uani 1 1 d . . . . .
 H30A H 0.381244 0.352762 0.984283 0.030 Uiso 1 1 calc R U . . .
 H30B H 0.237433 0.342854 0.967011 0.030 Uiso 1 1 calc R U . . .
 C16 C 0.3340(6) 0.7398(4) 0.7871(4) 0.0323(13) Uani 1 1 d . . . . .
 H16 H 0.297493 0.799742 0.780711 0.039 Uiso 1 1 calc R U . . .
 C42 C 0.3734(5) 0.1587(3) 0.7992(3) 0.0241(12) Uani 1 1 d . . . . .
 C20 C 0.3404(5) 0.6064(3) 0.7528(4) 0.0282(12) Uani 1 1 d . . . . .
 H20 H 0.308907 0.575072 0.722245 0.034 Uiso 1 1 calc R U . . .
 C44 C 0.3712(5) 0.3802(3) 0.6874(3) 0.0226(11) Uani 1 1 d . . . . .
 C38 C 0.1765(6) 0.2493(4) 0.8433(3) 0.0262(12) Uani 1 1 d . . . . .
 C15 C 0.2797(5) 0.6957(3) 0.7414(3) 0.0217(11) Uani 1 1 d . . . . .
 C10 C 0.0410(6) 0.5872(4) 0.5963(4) 0.0323(14) Uani 1 1 d . . . . .
 H10 H 0.044478 0.552186 0.559167 0.039 Uiso 1 1 calc R U . . .
 C9 C 0.1161(6) 0.6425(4) 0.5921(4) 0.0291(13) Uani 1 1 d . . . . .
 H9 H 0.180838 0.652838 0.551442 0.035 Uiso 1 1 calc R U . . .
 C43 C 0.4680(5) 0.3273(3) 0.7460(3) 0.0208(11) Uani 1 1 d . . . . .
 C19 C 0.4459(6) 0.5627(4) 0.8079(4) 0.0351(14) Uani 1 1 d . . . . .
 H19 H 0.482684 0.502701 0.814971 0.042 Uiso 1 1 calc R U . . .
 C34 C 0.7428(6) 0.2502(4) 0.9760(4) 0.0310(13) Uani 1 1 d . . . . .
 C48 C 0.5991(5) 0.3024(4) 0.7129(4) 0.0259(12) Uani 1 1 d . . . . .
 C4 C -0.2101(6) 0.8999(4) 0.8640(3) 0.0277(12) Uani 1 1 d . U . . .
 C2 C -0.0424(5) 0.9431(3) 0.7529(3) 0.0261(12) Uani 1 1 d . . . . .
 H2 H -0.061992 1.001186 0.756046 0.031 Uiso 1 1 calc R U . . .
 C46 C 0.5325(6) 0.3806(4) 0.5765(4) 0.0305(13) Uani 1 1 d . . . . .
 C11 C -0.1553(5) 0.5458(4) 0.6844(3) 0.0253(11) Uani 1 1 d . U . . .
 C47 C 0.6331(6) 0.3293(4) 0.6312(4) 0.0287(13) Uani 1 1 d . . . . .
 C32 C 0.6638(5) 0.1245(4) 1.0195(3) 0.0264(12) Uani 1 1 d . . . . .
 C5 C -0.1720(6) 0.8278(4) 0.9421(3) 0.0292(13) Uani 1 1 d . . . . .
 H5A H -0.179478 0.774019 0.931941 0.044 Uiso 1 1 calc R U . . .
 H5B H -0.233157 0.843181 0.986250 0.044 Uiso 1 1 calc R U . . .
 H5C H -0.079580 0.820806 0.957103 0.044 Uiso 1 1 calc R U . . .
 C21 C 0.2090(6) 0.7962(3) 0.5884(3) 0.0279(13) Uani 1 1 d . . . . .
 C45 C 0.3999(6) 0.4063(4) 0.6049(3) 0.0301(13) Uani 1 1 d . . . . .
 C33 C 0.7553(5) 0.1688(4) 1.0264(3) 0.0288(13) Uani 1 1 d . . . . .
 C17 C 0.4406(6) 0.6965(5) 0.8414(4) 0.0401(15) Uani 1 1 d . . . . .
 H17 H 0.475244 0.727230 0.870914 0.048 Uiso 1 1 calc R U . . .
 C39 C 0.1009(6) 0.1983(4) 0.8275(4) 0.0359(14) Uani 1 1 d . . . . .
 C14 C -0.1483(6) 0.4990(4) 0.7745(4) 0.0355(14) Uani 1 1 d . . . . .
 H14A H -0.212582 0.464709 0.785232 0.053 Uiso 1 1 calc R U . . .
 H14B H -0.170517 0.541017 0.808466 0.053 Uiso 1 1 calc R U . . .
 H14C H -0.057391 0.461526 0.786904 0.053 Uiso 1 1 calc R U . . .
 B2 B 0.4148(6) 0.2965(4) 0.8422(4) 0.0217(13) Uani 1 1 d . . . . .
 C22 C 0.3457(7) 0.7857(4) 0.5687(4) 0.0389(15) Uani 1 1 d . . . . .
 H22 H 0.411275 0.752924 0.608272 0.047 Uiso 1 1 calc R U . . .
 C7 C -0.3469(6) 0.9048(4) 0.8305(4) 0.0365(14) Uani 1 1 d . . . . .
 H7A H -0.366650 0.949832 0.780966 0.055 Uiso 1 1 calc R U . . .
 H7B H -0.417381 0.917941 0.870902 0.055 Uiso 1 1 calc R U . . .
 H7C H -0.343600 0.849892 0.818364 0.055 Uiso 1 1 calc R U . . .
 C6 C -0.2145(7) 0.9862(4) 0.8850(4) 0.0411(16) Uani 1 1 d . . . . .
 H6A H -0.125400 0.983792 0.902506 0.062 Uiso 1 1 calc R U . . .
 H6B H -0.279816 0.996515 0.928661 0.062 Uiso 1 1 calc R U . . .
 H6C H -0.240901 1.032664 0.837072 0.062 Uiso 1 1 calc R U . . .
 C23 C 0.3878(8) 0.8228(5) 0.4914(5) 0.052(2) Uani 1 1 d . . . . .
 H23 H 0.480894 0.813710 0.479413 0.063 Uiso 1 1 calc R U . . .
 C18 C 0.4959(6) 0.6074(5) 0.8519(4) 0.0418(16) Uani 1 1 d . . . . .
 H18 H 0.566993 0.578053 0.888916 0.050 Uiso 1 1 calc R U . . .
 C13 C -0.1348(8) 0.4784(5) 0.6317(5) 0.0522(19) Uani 1 1 d . . . . .
 H13A H -0.043242 0.440483 0.638657 0.078 Uiso 1 1 calc R U . . .
 H13B H -0.149110 0.507694 0.574663 0.078 Uiso 1 1 calc R U . . .
 H13C H -0.199267 0.444741 0.648605 0.078 Uiso 1 1 calc R U . . .
 C40 C 0.1636(7) 0.1250(4) 0.7975(4) 0.0386(15) Uani 1 1 d . . . . .
 C41 C 0.3018(7) 0.1067(4) 0.7826(4) 0.0332(14) Uani 1 1 d . . . . .
 C12 C -0.2904(6) 0.6159(4) 0.6609(4) 0.0411(16) Uani 1 1 d . . . . .
 H12A H -0.363843 0.588964 0.666651 0.062 Uiso 1 1 calc R U . . .
 H12B H -0.285055 0.646648 0.604696 0.062 Uiso 1 1 calc R U . . .
 H12C H -0.307060 0.656067 0.696604 0.062 Uiso 1 1 calc R U . . .
 C26 C 0.1141(7) 0.8475(4) 0.5273(4) 0.0440(17) Uani 1 1 d . . . . .
 H26 H 0.020972 0.856289 0.538812 0.053 Uiso 1 1 calc R U . . .
 C24 C 0.2927(10) 0.8731(5) 0.4321(5) 0.063(2) Uani 1 1 d . . . . .
 H24 H 0.320959 0.898544 0.380314 0.076 Uiso 1 1 calc R U . . .
 C51 C -0.3065(8) 0.9030(5) 0.5230(5) 0.059(2) Uani 1 1 d . . . . .
 H51A H -0.390699 0.930140 0.492009 0.070 Uiso 1 1 calc R U . . .
 H51B H -0.245033 0.939621 0.505647 0.070 Uiso 1 1 calc R U . . .
 B1 B 0.1580(6) 0.7475(4) 0.6766(4) 0.0214(13) Uani 1 1 d . . . . .
 C50 C -0.2161(9) 0.8215(5) 0.4232(5) 0.060(2) Uani 1 1 d . . . . .
 H50A H -0.152342 0.856139 0.403812 0.072 Uiso 1 1 calc R U . . .
 H50B H -0.299762 0.848742 0.391677 0.072 Uiso 1 1 calc R U . . .
 C25 C 0.1557(9) 0.8852(5) 0.4506(4) 0.064(2) Uani 1 1 d . . . . .
 H25 H 0.090665 0.919105 0.411034 0.076 Uiso 1 1 calc R U . . .
 C49 C -0.1558(10) 0.7319(5) 0.4102(5) 0.071(3) Uani 1 1 d . . . . .
 H49A H -0.143644 0.733886 0.352158 0.106 Uiso 1 1 calc R U . . .
 H49B H -0.216117 0.696592 0.433020 0.106 Uiso 1 1 calc R U . . .
 H49C H -0.068598 0.707115 0.437111 0.106 Uiso 1 1 calc R U . . .
 C52 C -0.3365(10) 0.8944(6) 0.6133(5) 0.078(3) Uani 1 1 d . . . . .
 H52A H -0.378790 0.951012 0.624190 0.116 Uiso 1 1 calc R U . . .
 H52B H -0.252572 0.868369 0.643548 0.116 Uiso 1 1 calc R U . . .
 H52C H -0.397360 0.858179 0.630056 0.116 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Sb1 C8 2.156(5) . ?
 Sb1 C1 2.169(5) . ?
 Sb1 C27 2.184(5) . ?
 F5 C31 1.360(6) . ?
 F1 C35 1.353(6) . ?
 F6 C42 1.365(6) . ?
 F15 C48 1.346(6) . ?
 F11 C44 1.350(6) . ?
 F10 C38 1.360(6) . ?
 F13 C46 1.347(6) . ?
 F4 C32 1.348(6) . ?
 F14 C47 1.345(6) . ?
 F12 C45 1.346(6) . ?
 O2 C30 1.396(6) . ?
 O2 B2 1.455(7) . ?
 F2 C34 1.341(7) . ?
 F3 C33 1.349(6) . ?
 F7 C41 1.359(7) . ?
 N4 C8 1.359(7) . ?
 N4 C10 1.367(7) . ?
 N4 C11 1.513(7) . ?
 F9 C39 1.346(7) . ?
 N1 C1 1.360(6) . ?
 N1 C4 1.498(6) . ?
 N1 C2 1.371(7) . ?
 N2 C1 1.342(6) . ?
 N2 C3 1.374(7) . ?
 N2 B1 1.589(7) . ?
 O1 C51 1.417(9) . ?
 O1 C50 1.404(8) . ?
 N3 C8 1.343(6) . ?
 N3 C9 1.386(7) . ?
 N3 B1 1.586(8) . ?
 F8 C40 1.339(7) . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C29 C28 1.534(7) . ?
 C29 C30 1.525(7) . ?
 C37 C42 1.410(7) . ?
 C37 C38 1.383(7) . ?
 C37 B2 1.673(8) . ?
 C36 C31 1.390(7) . ?
 C36 C35 1.396(8) . ?
 C36 B2 1.659(8) . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C28 C27 1.520(7) . ?
 C31 C32 1.390(7) . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C3 H3 0.9300 . ?
 C3 C2 1.352(8) . ?
 C35 C34 1.367(8) . ?
 C30 H30A 0.9700 . ?
 C30 H30B 0.9700 . ?
 C16 H16 0.9300 . ?
 C16 C15 1.399(8) . ?
 C16 C17 1.381(9) . ?
 C42 C41 1.354(8) . ?
 C20 H20 0.9300 . ?
 C20 C15 1.391(7) . ?
 C20 C19 1.382(8) . ?
 C44 C43 1.391(7) . ?
 C44 C45 1.377(7) . ?
 C38 C39 1.364(9) . ?
 C15 B1 1.610(8) . ?
 C10 H10 0.9300 . ?
 C10 C9 1.330(8) . ?
 C9 H9 0.9300 . ?
 C43 C48 1.392(7) . ?
 C43 B2 1.662(8) . ?
 C19 H19 0.9300 . ?
 C19 C18 1.361(10) . ?
 C34 C33 1.378(9) . ?
 C48 C47 1.380(8) . ?
 C4 C5 1.529(7) . ?
 C4 C7 1.512(8) . ?
 C4 C6 1.525(8) . ?
 C2 H2 0.9300 . ?
 C46 C47 1.370(8) . ?
 C46 C45 1.377(8) . ?
 C11 C14 1.514(8) . ?
 C11 C13 1.527(8) . ?
 C11 C12 1.528(8) . ?
 C32 C33 1.360(9) . ?
 C5 H5A 0.9600 . ?
 C5 H5B 0.9600 . ?
 C5 H5C 0.9600 . ?
 C21 C22 1.377(8) . ?
 C21 C26 1.399(8) . ?
 C21 B1 1.625(7) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.382(10) . ?
 C39 C40 1.378(9) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.382(9) . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C6 H6A 0.9600 . ?
 C6 H6B 0.9600 . ?
 C6 H6C 0.9600 . ?
 C23 H23 0.9300 . ?
 C23 C24 1.379(11) . ?
 C18 H18 0.9300 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C40 C41 1.368(9) . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C26 H26 0.9300 . ?
 C26 C25 1.377(9) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.373(11) . ?
 C51 H51A 0.9700 . ?
 C51 H51B 0.9700 . ?
 C51 C52 1.493(10) . ?
 C50 H50A 0.9700 . ?
 C50 H50B 0.9700 . ?
 C50 C49 1.484(11) . ?
 C25 H25 0.9300 . ?
 C49 H49A 0.9600 . ?
 C49 H49B 0.9600 . ?
 C49 H49C 0.9600 . ?
 C52 H52A 0.9600 . ?
 C52 H52B 0.9600 . ?
 C52 H52C 0.9600 . ?

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
 C8 Sb1 C1 88.99(19) . . ?
 C8 Sb1 C27 97.97(18) . . ?
 C1 Sb1 C27 96.37(19) . . ?
 C30 O2 B2 121.8(4) . . ?
 C8 N4 C10 107.4(4) . . ?
 C8 N4 C11 128.0(4) . . ?
 C10 N4 C11 124.2(5) . . ?
 C1 N1 C4 127.8(4) . . ?
 C1 N1 C2 107.7(4) . . ?
 C2 N1 C4 124.5(4) . . ?
 C1 N2 C3 107.7(4) . . ?
 C1 N2 B1 128.9(4) . . ?
 C3 N2 B1 122.6(4) . . ?
 C50 O1 C51 112.6(6) . . ?
 C8 N3 C9 107.0(5) . . ?
 C8 N3 B1 130.7(4) . . ?
 C9 N3 B1 122.1(4) . . ?
 H29A C29 H29B 107.8 . . ?
 C28 C29 H29A 109.0 . . ?
 C28 C29 H29B 109.0 . . ?
 C30 C29 H29A 109.0 . . ?
 C30 C29 H29B 109.0 . . ?
 C30 C29 C28 113.0(4) . . ?
 C42 C37 B2 120.0(4) . . ?
 C38 C37 C42 112.0(5) . . ?
 C38 C37 B2 127.8(5) . . ?
 C31 C36 C35 112.1(5) . . ?
 C31 C36 B2 128.3(5) . . ?
 C35 C36 B2 119.3(5) . . ?
 C29 C28 H28A 109.5 . . ?
 C29 C28 H28B 109.5 . . ?
 H28A C28 H28B 108.1 . . ?
 C27 C28 C29 110.8(4) . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 N4 C8 Sb1 127.8(3) . . ?
 N3 C8 Sb1 123.4(4) . . ?
 N3 C8 N4 108.8(4) . . ?
 F5 C31 C36 121.0(5) . . ?
 F5 C31 C32 114.6(5) . . ?
 C36 C31 C32 124.4(5) . . ?
 N1 C1 Sb1 127.1(3) . . ?
 N2 C1 Sb1 123.5(4) . . ?
 N2 C1 N1 108.8(4) . . ?
 Sb1 C27 H27A 108.8 . . ?
 Sb1 C27 H27B 108.8 . . ?
 C28 C27 Sb1 113.8(4) . . ?
 C28 C27 H27A 108.8 . . ?
 C28 C27 H27B 108.8 . . ?
 H27A C27 H27B 107.7 . . ?
 N2 C3 H3 125.9 . . ?
 C2 C3 N2 108.2(5) . . ?
 C2 C3 H3 125.9 . . ?
 F1 C35 C36 119.0(5) . . ?
 F1 C35 C34 115.3(5) . . ?
 C34 C35 C36 125.7(5) . . ?
 O2 C30 C29 109.2(4) . . ?
 O2 C30 H30A 109.8 . . ?
 O2 C30 H30B 109.8 . . ?
 C29 C30 H30A 109.8 . . ?
 C29 C30 H30B 109.8 . . ?
 H30A C30 H30B 108.3 . . ?
 C15 C16 H16 119.3 . . ?
 C17 C16 H16 119.3 . . ?
 C17 C16 C15 121.5(6) . . ?
 F6 C42 C37 118.0(5) . . ?
 C41 C42 F6 117.0(5) . . ?
 C41 C42 C37 125.0(5) . . ?
 C15 C20 H20 118.9 . . ?
 C19 C20 H20 118.9 . . ?
 C19 C20 C15 122.2(6) . . ?
 F11 C44 C43 120.4(5) . . ?
 F11 C44 C45 115.2(5) . . ?
 C45 C44 C43 124.3(5) . . ?
 F10 C38 C37 120.1(5) . . ?
 F10 C38 C39 115.2(5) . . ?
 C39 C38 C37 124.7(5) . . ?
 C16 C15 B1 120.9(5) . . ?
 C20 C15 C16 116.4(5) . . ?
 C20 C15 B1 122.6(5) . . ?
 N4 C10 H10 125.8 . . ?
 C9 C10 N4 108.4(5) . . ?
 C9 C10 H10 125.8 . . ?
 N3 C9 H9 125.8 . . ?
 C10 C9 N3 108.3(5) . . ?
 C10 C9 H9 125.8 . . ?
 C44 C43 B2 118.4(4) . . ?
 C48 C43 C44 113.2(5) . . ?
 C48 C43 B2 128.3(5) . . ?
 C20 C19 H19 120.0 . . ?
 C18 C19 C20 120.0(6) . . ?
 C18 C19 H19 120.0 . . ?
 F2 C34 C35 121.3(5) . . ?
 F2 C34 C33 119.8(5) . . ?
 C35 C34 C33 118.9(6) . . ?
 F15 C48 C43 120.5(5) . . ?
 F15 C48 C47 115.1(5) . . ?
 C47 C48 C43 124.3(5) . . ?
 N1 C4 C5 109.1(4) . . ?
 N1 C4 C7 108.9(4) . . ?
 N1 C4 C6 108.8(5) . . ?
 C7 C4 C5 111.7(5) . . ?
 C7 C4 C6 110.1(5) . . ?
 C6 C4 C5 108.2(5) . . ?
 N1 C2 H2 126.2 . . ?
 C3 C2 N1 107.7(5) . . ?
 C3 C2 H2 126.2 . . ?
 F13 C46 C47 120.4(5) . . ?
 F13 C46 C45 120.4(5) . . ?
 C47 C46 C45 119.2(5) . . ?
 N4 C11 C13 108.8(5) . . ?
 N4 C11 C12 107.0(5) . . ?
 C14 C11 N4 109.8(4) . . ?
 C14 C11 C13 108.5(5) . . ?
 C14 C11 C12 113.6(5) . . ?
 C12 C11 C13 109.1(5) . . ?
 F14 C47 C48 120.6(5) . . ?
 F14 C47 C46 119.9(5) . . ?
 C46 C47 C48 119.4(5) . . ?
 F4 C32 C31 120.3(5) . . ?
 F4 C32 C33 120.1(5) . . ?
 C33 C32 C31 119.6(5) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C22 C21 C26 117.1(5) . . ?
 C22 C21 B1 122.2(5) . . ?
 C26 C21 B1 120.6(5) . . ?
 F12 C45 C44 121.6(5) . . ?
 F12 C45 C46 118.9(5) . . ?
 C46 C45 C44 119.5(5) . . ?
 F3 C33 C34 120.4(5) . . ?
 F3 C33 C32 120.3(5) . . ?
 C32 C33 C34 119.3(5) . . ?
 C16 C17 H17 120.0 . . ?
 C16 C17 C18 120.1(6) . . ?
 C18 C17 H17 120.0 . . ?
 F9 C39 C38 121.0(6) . . ?
 F9 C39 C40 118.8(6) . . ?
 C38 C39 C40 120.2(5) . . ?
 C11 C14 H14A 109.5 . . ?
 C11 C14 H14B 109.5 . . ?
 C11 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 O2 B2 C37 114.2(4) . . ?
 O2 B2 C36 109.0(4) . . ?
 O2 B2 C43 105.7(4) . . ?
 C36 B2 C37 111.8(4) . . ?
 C36 B2 C43 113.4(4) . . ?
 C43 B2 C37 102.5(4) . . ?
 C21 C22 H22 119.2 . . ?
 C21 C22 C23 121.6(7) . . ?
 C23 C22 H22 119.2 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C22 C23 H23 119.8 . . ?
 C24 C23 C22 120.4(7) . . ?
 C24 C23 H23 119.8 . . ?
 C19 C18 C17 119.8(6) . . ?
 C19 C18 H18 120.1 . . ?
 C17 C18 H18 120.1 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 F8 C40 C39 121.1(6) . . ?
 F8 C40 C41 120.8(6) . . ?
 C41 C40 C39 118.1(5) . . ?
 F7 C41 C40 119.1(5) . . ?
 C42 C41 F7 120.9(6) . . ?
 C42 C41 C40 120.0(6) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C21 C26 H26 119.3 . . ?
 C25 C26 C21 121.5(7) . . ?
 C25 C26 H26 119.3 . . ?
 C23 C24 H24 120.4 . . ?
 C25 C24 C23 119.1(6) . . ?
 C25 C24 H24 120.4 . . ?
 O1 C51 H51A 109.9 . . ?
 O1 C51 H51B 109.9 . . ?
 O1 C51 C52 109.1(7) . . ?
 H51A C51 H51B 108.3 . . ?
 C52 C51 H51A 109.9 . . ?
 C52 C51 H51B 109.9 . . ?
 N2 B1 C15 109.5(4) . . ?
 N2 B1 C21 108.7(4) . . ?
 N3 B1 N2 107.0(4) . . ?
 N3 B1 C15 109.8(4) . . ?
 N3 B1 C21 107.5(4) . . ?
 C15 B1 C21 114.0(4) . . ?
 O1 C50 H50A 109.6 . . ?
 O1 C50 H50B 109.6 . . ?
 O1 C50 C49 110.2(6) . . ?
 H50A C50 H50B 108.1 . . ?
 C49 C50 H50A 109.6 . . ?
 C49 C50 H50B 109.6 . . ?
 C26 C25 H25 119.8 . . ?
 C24 C25 C26 120.3(7) . . ?
 C24 C25 H25 119.8 . . ?
 C50 C49 H49A 109.5 . . ?
 C50 C49 H49B 109.5 . . ?
 C50 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C51 C52 H52A 109.5 . . ?
 C51 C52 H52B 109.5 . . ?
 C51 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?

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
 F5 C31 C32 F4 -0.1(7) . . . . ?
 F5 C31 C32 C33 -179.8(5) . . . . ?
 F1 C35 C34 F2 0.2(8) . . . . ?
 F1 C35 C34 C33 -179.3(5) . . . . ?
 F6 C42 C41 F7 0.3(8) . . . . ?
 F6 C42 C41 C40 179.9(5) . . . . ?
 F15 C48 C47 F14 -1.9(8) . . . . ?
 F15 C48 C47 C46 176.6(5) . . . . ?
 F11 C44 C43 C48 177.4(5) . . . . ?
 F11 C44 C43 B2 1.4(7) . . . . ?
 F11 C44 C45 F12 -0.5(8) . . . . ?
 F11 C44 C45 C46 -178.7(5) . . . . ?
 F10 C38 C39 F9 -1.2(8) . . . . ?
 F10 C38 C39 C40 179.1(5) . . . . ?
 F13 C46 C47 F14 0.9(8) . . . . ?
 F13 C46 C47 C48 -177.7(5) . . . . ?
 F13 C46 C45 F12 1.4(8) . . . . ?
 F13 C46 C45 C44 179.7(5) . . . . ?
 F4 C32 C33 F3 0.1(8) . . . . ?
 F4 C32 C33 C34 -179.7(5) . . . . ?
 F2 C34 C33 F3 0.1(8) . . . . ?
 F2 C34 C33 C32 179.9(5) . . . . ?
 N4 C10 C9 N3 0.2(7) . . . . ?
 F9 C39 C40 F8 0.9(10) . . . . ?
 F9 C39 C40 C41 178.9(6) . . . . ?
 N2 C3 C2 N1 0.1(6) . . . . ?
 F8 C40 C41 F7 -0.6(9) . . . . ?
 F8 C40 C41 C42 179.7(6) . . . . ?
 C29 C28 C27 Sb1 178.9(3) . . . . ?
 C37 C42 C41 F7 179.8(5) . . . . ?
 C37 C42 C41 C40 -0.5(9) . . . . ?
 C37 C38 C39 F9 179.6(5) . . . . ?
 C37 C38 C39 C40 0.0(9) . . . . ?
 C36 C31 C32 F4 -178.9(4) . . . . ?
 C36 C31 C32 C33 1.4(8) . . . . ?
 C36 C35 C34 F2 179.5(5) . . . . ?
 C36 C35 C34 C33 0.0(9) . . . . ?
 C28 C29 C30 O2 55.7(6) . . . . ?
 C8 N4 C10 C9 -0.6(6) . . . . ?
 C8 N4 C11 C14 -55.0(7) . . . . ?
 C8 N4 C11 C13 -173.5(5) . . . . ?
 C8 N4 C11 C12 68.7(7) . . . . ?
 C8 N3 C9 C10 0.3(6) . . . . ?
 C8 N3 B1 N2 -38.6(7) . . . . ?
 C8 N3 B1 C15 80.2(6) . . . . ?
 C8 N3 B1 C21 -155.2(5) . . . . ?
 C31 C36 C35 F1 -179.5(4) . . . . ?
 C31 C36 C35 C34 1.2(8) . . . . ?
 C31 C36 B2 O2 115.3(5) . . . . ?
 C31 C36 B2 C37 -12.0(7) . . . . ?
 C31 C36 B2 C43 -127.3(5) . . . . ?
 C31 C32 C33 F3 179.8(5) . . . . ?
 C31 C32 C33 C34 0.0(8) . . . . ?
 C1 N1 C4 C5 46.9(7) . . . . ?
 C1 N1 C4 C7 -75.3(6) . . . . ?
 C1 N1 C4 C6 164.7(5) . . . . ?
 C1 N1 C2 C3 0.3(6) . . . . ?
 C1 N2 C3 C2 -0.5(6) . . . . ?
 C1 N2 B1 N3 46.0(7) . . . . ?
 C1 N2 B1 C15 -73.0(7) . . . . ?
 C1 N2 B1 C21 161.9(5) . . . . ?
 C3 N2 C1 Sb1 172.6(4) . . . . ?
 C3 N2 C1 N1 0.7(6) . . . . ?
 C3 N2 B1 N3 -145.9(5) . . . . ?
 C3 N2 B1 C15 95.1(6) . . . . ?
 C3 N2 B1 C21 -30.0(7) . . . . ?
 C35 C36 C31 F5 179.4(4) . . . . ?
 C35 C36 C31 C32 -1.9(7) . . . . ?
 C35 C36 B2 O2 -57.1(6) . . . . ?
 C35 C36 B2 C37 175.6(4) . . . . ?
 C35 C36 B2 C43 60.3(6) . . . . ?
 C35 C34 C33 F3 179.5(5) . . . . ?
 C35 C34 C33 C32 -0.7(8) . . . . ?
 C30 O2 B2 C37 79.8(6) . . . . ?
 C30 O2 B2 C36 -46.1(6) . . . . ?
 C30 O2 B2 C43 -168.3(4) . . . . ?
 C30 C29 C28 C27 -170.7(4) . . . . ?
 C16 C15 B1 N2 -42.4(6) . . . . ?
 C16 C15 B1 N3 -159.6(4) . . . . ?
 C16 C15 B1 C21 79.7(6) . . . . ?
 C16 C17 C18 C19 0.7(9) . . . . ?
 C42 C37 C38 F10 -178.0(4) . . . . ?
 C42 C37 C38 C39 1.1(8) . . . . ?
 C42 C37 B2 O2 173.4(5) . . . . ?
 C42 C37 B2 C36 -62.2(6) . . . . ?
 C42 C37 B2 C43 59.6(6) . . . . ?
 C20 C15 B1 N2 140.3(5) . . . . ?
 C20 C15 B1 N3 23.1(6) . . . . ?
 C20 C15 B1 C21 -97.6(6) . . . . ?
 C20 C19 C18 C17 0.2(9) . . . . ?
 C44 C43 C48 F15 -177.6(5) . . . . ?
 C44 C43 C48 C47 2.3(8) . . . . ?
 C44 C43 B2 O2 -54.4(6) . . . . ?
 C44 C43 B2 C37 65.5(5) . . . . ?
 C44 C43 B2 C36 -173.8(5) . . . . ?
 C38 C37 C42 F6 178.7(4) . . . . ?
 C38 C37 C42 C41 -0.8(8) . . . . ?
 C38 C37 B2 O2 -0.1(8) . . . . ?
 C38 C37 B2 C36 124.3(5) . . . . ?
 C38 C37 B2 C43 -113.8(5) . . . . ?
 C38 C39 C40 F8 -179.5(6) . . . . ?
 C38 C39 C40 C41 -1.4(9) . . . . ?
 C15 C16 C17 C18 -0.3(9) . . . . ?
 C15 C20 C19 C18 -1.5(9) . . . . ?
 C10 N4 C8 Sb1 -179.7(4) . . . . ?
 C10 N4 C8 N3 0.8(6) . . . . ?
 C10 N4 C11 C14 134.1(5) . . . . ?
 C10 N4 C11 C13 15.5(8) . . . . ?
 C10 N4 C11 C12 -102.3(6) . . . . ?
 C9 N3 C8 Sb1 179.8(4) . . . . ?
 C9 N3 C8 N4 -0.7(6) . . . . ?
 C9 N3 B1 N2 146.8(5) . . . . ?
 C9 N3 B1 C15 -94.4(6) . . . . ?
 C9 N3 B1 C21 30.2(6) . . . . ?
 C43 C44 C45 F12 177.2(5) . . . . ?
 C43 C44 C45 C46 -1.0(9) . . . . ?
 C43 C48 C47 F14 178.2(5) . . . . ?
 C43 C48 C47 C46 -3.2(9) . . . . ?
 C19 C20 C15 C16 1.9(8) . . . . ?
 C19 C20 C15 B1 179.3(5) . . . . ?
 C48 C43 B2 O2 130.3(5) . . . . ?
 C48 C43 B2 C37 -109.8(6) . . . . ?
 C48 C43 B2 C36 10.9(8) . . . . ?
 C4 N1 C1 Sb1 8.2(7) . . . . ?
 C4 N1 C1 N2 179.7(5) . . . . ?
 C4 N1 C2 C3 180.0(5) . . . . ?
 C2 N1 C1 Sb1 -172.2(4) . . . . ?
 C2 N1 C1 N2 -0.6(6) . . . . ?
 C2 N1 C4 C5 -132.7(5) . . . . ?
 C2 N1 C4 C7 105.2(6) . . . . ?
 C2 N1 C4 C6 -14.9(7) . . . . ?
 C11 N4 C8 Sb1 8.2(8) . . . . ?
 C11 N4 C8 N3 -171.4(5) . . . . ?
 C11 N4 C10 C9 171.9(5) . . . . ?
 C47 C46 C45 F12 -178.1(5) . . . . ?
 C47 C46 C45 C44 0.1(9) . . . . ?
 C21 C22 C23 C24 1.3(11) . . . . ?
 C21 C26 C25 C24 0.1(12) . . . . ?
 C45 C44 C43 C48 -0.2(8) . . . . ?
 C45 C44 C43 B2 -176.2(5) . . . . ?
 C45 C46 C47 F14 -179.6(5) . . . . ?
 C45 C46 C47 C48 1.8(9) . . . . ?
 C17 C16 C15 C20 -1.0(8) . . . . ?
 C17 C16 C15 B1 -178.5(5) . . . . ?
 C39 C40 C41 F7 -178.7(5) . . . . ?
 C39 C40 C41 C42 1.7(9) . . . . ?
 B2 O2 C30 C29 176.1(4) . . . . ?
 B2 C37 C42 F6 4.3(7) . . . . ?
 B2 C37 C42 C41 -175.2(5) . . . . ?
 B2 C37 C38 F10 -4.1(8) . . . . ?
 B2 C37 C38 C39 175.0(5) . . . . ?
 B2 C36 C31 F5 6.5(8) . . . . ?
 B2 C36 C31 C32 -174.7(5) . . . . ?
 B2 C36 C35 F1 -6.0(7) . . . . ?
 B2 C36 C35 C34 174.7(5) . . . . ?
 B2 C43 C48 F15 -2.0(8) . . . . ?
 B2 C43 C48 C47 177.8(5) . . . . ?
 C22 C21 C26 C25 0.6(10) . . . . ?
 C22 C21 B1 N2 129.0(6) . . . . ?
 C22 C21 B1 N3 -115.4(6) . . . . ?
 C22 C21 B1 C15 6.6(8) . . . . ?
 C22 C23 C24 C25 -0.6(12) . . . . ?
 C23 C24 C25 C26 0.0(12) . . . . ?
 C26 C21 C22 C23 -1.2(10) . . . . ?
 C26 C21 B1 N2 -54.3(7) . . . . ?
 C26 C21 B1 N3 61.2(7) . . . . ?
 C26 C21 B1 C15 -176.8(6) . . . . ?
 C51 O1 C50 C49 -178.3(7) . . . . ?
 B1 N2 C1 Sb1 -17.9(7) . . . . ?
 B1 N2 C1 N1 170.2(5) . . . . ?
 B1 N2 C3 C2 -170.8(5) . . . . ?
 B1 N3 C8 Sb1 4.6(7) . . . . ?
 B1 N3 C8 N4 -175.9(5) . . . . ?
 B1 N3 C9 C10 176.0(5) . . . . ?
 B1 C21 C22 C23 175.6(6) . . . . ?
 B1 C21 C26 C25 -176.3(7) . . . . ?
 C50 O1 C51 C52 178.7(7) . . . . ?

_olex2_submission_original_sample_id  zjy_4_652_2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max  3.372
_oxdiff_exptl_absorpt_empirical_full_min  0.400

#===END
