# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sbpf6_hklf5_(3b)
_database_code_depnum_ccdc_archive 'CCDC 2388624'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Ireland
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 B2 N12 S6 Sb, F6 P, C3 H6 O'
_chemical_formula_sum            'C27 H38 B2 F6 N12 O P S6 Sb'
_chemical_formula_weight         1027.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N10O1F6PS6B2Sb
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   45.083(3)
_cell_length_b                   9.2529(5)
_cell_length_c                   30.1304(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.992(5)
_cell_angle_gamma                90
_cell_volume                     12475.4(12)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      62.1810
_cell_measurement_theta_min      3.7570
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    9.052
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             6216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0090
-1 0 0 0.0180
-2 0 -1 0.0282
2 0 1 0.0040
0 2 -1 0.0820
1 -2 1 0.0944
0 0 -1 0.0325
0 0 1 0.0067

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0002 -0.0002 -0.0081 0.0060 -0.0329
-0.9998 -0.0002 0.0002 0.0081 -0.0060 0.0329
-1.9996 -0.0004 -0.9991 0.0301 -0.0612 0.0600
1.9996 0.0004 0.9991 -0.0301 0.0612 -0.0600
0.0035 1.9998 -1.0042 -0.2996 -0.1445 0.0539
0.9962 -1.9996 1.0039 0.2914 0.1504 -0.0868
-0.0000 0.0001 -0.9995 0.0138 -0.0492 -0.0058
0.0000 -0.0001 0.9995 -0.0138 0.0492 0.0058

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15324
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  25.00   1.00   12.50    --   -0.78 -77.00 -90.00   38
  2  ω    -66.00  14.00   1.00   12.50    --   -0.78 -38.00   0.00   80
  3  ω    -19.00  72.00   1.00   12.50    --   -0.78  19.00-180.00   91
  4  ω     56.00 110.00   1.00   37.50    --   73.78-125.00 120.00   54
  5  ω     53.00 110.00   1.00   37.50    --   73.78-125.00-120.00   57
  6  ω     45.00  84.00   1.00   37.50    --   73.78-125.00 -60.00   39
  7  ω     52.00 110.00   1.00   37.50    --   73.78-125.00   0.00   58
  8  ω    -45.00  -9.00   1.00   37.50    --  -75.34  38.00  90.00   36
  9  ω    -48.00  -9.00   1.00   37.50    --  -75.34  57.00   0.00   39
 10  ω    -86.00 -55.00   1.00   37.50    --  -75.34 125.00 -30.00   31
 11  ω    -45.00 -20.00   1.00   37.50    --  -75.34  38.00 120.00   25
 12  ω    -45.00  -9.00   1.00   37.50    --  -75.34  38.00-120.00   36
 13  ω    -79.00 -14.00   1.00   37.50    --  -75.34 125.00  60.00   65
 14  ω    -40.00  -9.00   1.00   37.50    --  -75.34  38.00 -30.00   31
 15  ω    -69.00  -9.00   1.00   37.50    --  -75.34  57.00-180.00   60
 16  ω    -45.00 -10.00   1.00   37.50    --  -75.34  38.00  60.00   35
 17  ω    -79.00  -8.00   1.00   37.50    --  -75.34   0.00  60.00   71
 18  ω   -142.00 -67.00   1.00   37.50    --  -75.34 -38.00-120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081002000
_diffrn_orient_matrix_UB_12      -0.1567305000
_diffrn_orient_matrix_UB_13      -0.0138474000
_diffrn_orient_matrix_UB_21      0.0059864000
_diffrn_orient_matrix_UB_22      -0.0475302000
_diffrn_orient_matrix_UB_23      0.0492468000
_diffrn_orient_matrix_UB_31      -0.0329003000
_diffrn_orient_matrix_UB_32      0.0299071000
_diffrn_orient_matrix_UB_33      0.0058022000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9817
_reflns_number_total             15324
_reflns_special_details          
;
 _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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      0.932
_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)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5697(11)
 0.4303(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
3. Restrained distances
 B1-H1 \\sim B2-H2 \\sim B3-H3A
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O41, C41, C42, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O51, C51, C52, C53}
6. Others
 Fixed Sof: P2(0.5) F7(0.5) F8(0.5) F9(0.5) F101(0.5) F11(0.5) F12(0.5)
 O51(0.5) C51(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31),
  C34(H34), C35(H35)
7.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.59548(2) 0.76225(6) 0.47212(2) 0.01994(13) Uani 1 1 d . . . . .
B1 B 0.58513(18) 0.9368(9) 0.5982(3) 0.0247(18) Uani 1 1 d D . . . .
H1 H 0.5836(13) 0.982(7) 0.6350(15) 0.037 Uiso 1 1 d D U . . .
B2 B 0.60569(19) 0.6053(10) 0.3470(3) 0.0273(19) Uani 1 1 d D . . . .
H2 H 0.6088(14) 0.562(7) 0.3101(16) 0.041 Uiso 1 1 d D U . . .
S1 S 0.63327(4) 0.7086(2) 0.54680(6) 0.0281(5) Uani 1 1 d . . . . .
S2 S 0.59505(4) 1.0494(2) 0.49044(6) 0.0255(4) Uani 1 1 d . . . . .
S3 S 0.54897(4) 0.70353(19) 0.51684(6) 0.0231(4) Uani 1 1 d . . . . .
S4 S 0.55250(4) 0.7996(2) 0.39975(6) 0.0309(5) Uani 1 1 d . . . . .
S5 S 0.59624(4) 0.4733(2) 0.45342(6) 0.0253(4) Uani 1 1 d . . . . .
S6 S 0.64435(4) 0.8301(2) 0.42863(7) 0.0318(5) Uani 1 1 d . . . . .
N1 N 0.61844(11) 0.9610(6) 0.58999(18) 0.0236(13) Uani 1 1 d . . . . .
N2 N 0.66265(12) 0.9594(7) 0.56779(19) 0.0300(15) Uani 1 1 d . . . . .
N3 N 0.56296(11) 1.0150(6) 0.56324(19) 0.0205(13) Uani 1 1 d . . . . .
N4 N 0.53887(12) 1.1173(6) 0.50443(19) 0.0218(13) Uani 1 1 d . . . . .
N5 N 0.57881(11) 0.7726(6) 0.60037(17) 0.0197(12) Uani 1 1 d . . . . .
N6 N 0.57233(12) 0.5411(6) 0.5880(2) 0.0226(13) Uani 1 1 d . . . . .
N7 N 0.57328(12) 0.5663(6) 0.35392(18) 0.0231(14) Uani 1 1 d . . . . .
N8 N 0.52898(12) 0.5381(7) 0.3750(2) 0.0331(16) Uani 1 1 d . . . . .
N9 N 0.62856(11) 0.5264(6) 0.38221(19) 0.0209(13) Uani 1 1 d . . . . .
N10 N 0.65326(12) 0.4236(6) 0.4402(2) 0.0274(14) Uani 1 1 d . . . . .
N11 N 0.60996(12) 0.7719(6) 0.34771(18) 0.0244(13) Uani 1 1 d . . . . .
N12 N 0.61610(14) 1.0019(7) 0.3637(2) 0.0340(15) Uani 1 1 d . . . . .
C1 C 0.63739(15) 0.8799(8) 0.5687(2) 0.0245(16) Uani 1 1 d . . . . .
C2 C 0.63228(15) 1.0906(8) 0.6015(2) 0.0323(19) Uani 1 1 d . . . . .
H2A H 0.624027 1.167906 0.616761 0.039 Uiso 1 1 calc R U . . .
C3 C 0.65892(16) 1.0889(9) 0.5878(2) 0.0341(19) Uani 1 1 d . . . . .
H3 H 0.673128 1.165163 0.591305 0.041 Uiso 1 1 calc R U . . .
C4 C 0.68949(16) 0.9091(10) 0.5494(3) 0.048(2) Uani 1 1 d . . . . .
H4A H 0.684817 0.894167 0.517062 0.072 Uiso 1 1 calc R U . . .
H4B H 0.696253 0.817860 0.563681 0.072 Uiso 1 1 calc R U . . .
H4C H 0.705316 0.981760 0.555011 0.072 Uiso 1 1 calc R U . . .
C5 C 0.56481(14) 1.0599(7) 0.5202(2) 0.0224(16) Uani 1 1 d . . . . .
C6 C 0.53472(14) 1.0469(7) 0.5728(2) 0.0255(17) Uani 1 1 d . . . . .
H6 H 0.527173 1.027656 0.600323 0.031 Uiso 1 1 calc R U . . .
C7 C 0.51920(15) 1.1112(8) 0.5361(3) 0.0264(17) Uani 1 1 d . . . . .
H7 H 0.499124 1.144578 0.533011 0.032 Uiso 1 1 calc R U . . .
C8 C 0.53179(15) 1.1813(8) 0.4598(2) 0.0311(18) Uani 1 1 d . . . . .
H8A H 0.534694 1.108848 0.437032 0.047 Uiso 1 1 calc R U . . .
H8B H 0.544993 1.263891 0.456799 0.047 Uiso 1 1 calc R U . . .
H8C H 0.510947 1.213828 0.455901 0.047 Uiso 1 1 calc R U . . .
C9 C 0.56779(14) 0.6731(8) 0.5700(2) 0.0190(15) Uani 1 1 d . . . . .
C10 C 0.59055(15) 0.6971(8) 0.6378(2) 0.0276(17) Uani 1 1 d . . . . .
H10 H 0.599730 0.739107 0.664770 0.033 Uiso 1 1 calc R U . . .
C11 C 0.58702(15) 0.5551(9) 0.6301(2) 0.0301(17) Uani 1 1 d . . . . .
H11 H 0.593487 0.478962 0.650140 0.036 Uiso 1 1 calc R U . . .
C12 C 0.56544(16) 0.4035(7) 0.5645(3) 0.0303(19) Uani 1 1 d . . . . .
H12A H 0.547094 0.414063 0.543745 0.045 Uiso 1 1 calc R U . . .
H12B H 0.562653 0.327787 0.586392 0.045 Uiso 1 1 calc R U . . .
H12C H 0.581994 0.376999 0.547872 0.045 Uiso 1 1 calc R U . . .
C13 C 0.55219(15) 0.6311(8) 0.3757(2) 0.0264(17) Uani 1 1 d . . . . .
C14 C 0.56211(16) 0.4337(8) 0.3389(3) 0.0339(19) Uani 1 1 d . . . . .
H14 H 0.572016 0.366892 0.321842 0.041 Uiso 1 1 calc R U . . .
C15 C 0.53507(17) 0.4139(9) 0.3523(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.522629 0.331197 0.347247 0.049 Uiso 1 1 calc R U . . .
C16 C 0.50181(15) 0.5640(10) 0.3954(3) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.494538 0.662035 0.388143 0.067 Uiso 1 1 calc R U . . .
H16B H 0.506077 0.553828 0.427970 0.067 Uiso 1 1 calc R U . . .
H16C H 0.486516 0.493723 0.383955 0.067 Uiso 1 1 calc R U . . .
C17 C 0.62635(14) 0.4764(7) 0.4238(2) 0.0210(16) Uani 1 1 d . . . . .
C18 C 0.65770(14) 0.5047(8) 0.3736(3) 0.0289(18) Uani 1 1 d . . . . .
H18 H 0.665554 0.530449 0.346776 0.035 Uiso 1 1 calc R U . . .
C19 C 0.67282(15) 0.4420(8) 0.4089(3) 0.0308(18) Uani 1 1 d . . . . .
H19 H 0.693283 0.414777 0.412064 0.037 Uiso 1 1 calc R U . . .
C20 C 0.66032(17) 0.3595(9) 0.4847(3) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.645835 0.283152 0.488766 0.065 Uiso 1 1 calc R U . . .
H20B H 0.659381 0.434185 0.507513 0.065 Uiso 1 1 calc R U . . .
H20C H 0.680481 0.318185 0.487480 0.065 Uiso 1 1 calc R U . . .
C21 C 0.62288(15) 0.8659(8) 0.3791(2) 0.0244(16) Uani 1 1 d . . . . .
C22 C 0.59522(17) 0.8510(9) 0.3128(3) 0.0361(19) Uani 1 1 d . . . . .
H22 H 0.584514 0.812567 0.286267 0.043 Uiso 1 1 calc R U . . .
C23 C 0.59879(18) 0.9934(9) 0.3231(3) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.590781 1.072527 0.305434 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6240(2) 1.1362(8) 0.3875(3) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.624531 1.215022 0.365851 0.076 Uiso 1 1 calc R U . . .
H24B H 0.643665 1.126112 0.404945 0.076 Uiso 1 1 calc R U . . .
H24C H 0.609028 1.157901 0.407560 0.076 Uiso 1 1 calc R U . . .
Sb2 Sb 0.750000 -0.250000 0.250000 0.01986(16) Uani 1 2 d S . P . .
B3 B 0.66327(19) -0.0949(9) 0.2179(3) 0.0251(19) Uani 1 1 d D . . . .
H3A H 0.6384(10) -0.053(7) 0.207(2) 0.038 Uiso 1 1 d D U . . .
S7 S 0.70647(4) -0.2768(2) 0.30505(6) 0.0296(5) Uani 1 1 d . . . . .
S8 S 0.73686(4) 0.0369(2) 0.23819(7) 0.0303(5) Uani 1 1 d . . . . .
S9 S 0.71370(4) -0.3295(2) 0.17479(6) 0.0273(5) Uani 1 1 d . . . . .
N13 N 0.67323(12) -0.0461(6) 0.2665(2) 0.0252(13) Uani 1 1 d . . . . .
N14 N 0.69546(13) -0.0078(7) 0.3345(2) 0.0347(15) Uani 1 1 d . . . . .
N15 N 0.68348(11) -0.0234(6) 0.18487(19) 0.0242(13) Uani 1 1 d . . . . .
N16 N 0.71879(13) 0.0619(7) 0.1497(2) 0.0375(17) Uani 1 1 d . . . . .
N17 N 0.66312(10) -0.2605(7) 0.21429(17) 0.0206(12) Uani 1 1 d . . . . .
N18 N 0.67188(11) -0.4924(6) 0.20922(19) 0.0248(14) Uani 1 1 d . . . . .
C25 C 0.69113(15) -0.1061(8) 0.3006(2) 0.0250(16) Uani 1 1 d . . . . .
C26 C 0.66539(16) 0.0916(8) 0.2793(3) 0.0351(19) Uani 1 1 d . . . . .
H26 H 0.652412 0.156909 0.262127 0.042 Uiso 1 1 calc R U . . .
C27 C 0.67965(16) 0.1153(9) 0.3207(3) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.678928 0.201879 0.337521 0.049 Uiso 1 1 calc R U . . .
C28 C 0.71350(17) -0.0293(10) 0.3773(3) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.733847 -0.056630 0.372399 0.075 Uiso 1 1 calc R U . . .
H28B H 0.704709 -0.106395 0.393827 0.075 Uiso 1 1 calc R U . . .
H28C H 0.714110 0.060453 0.394670 0.075 Uiso 1 1 calc R U . . .
C29 C 0.71157(14) 0.0234(8) 0.1900(2) 0.0246(16) Uani 1 1 d . . . . .
C30 C 0.67269(16) -0.0142(9) 0.1397(3) 0.0357(19) Uani 1 1 d . . . . .
H30 H 0.653181 -0.040114 0.126633 0.043 Uiso 1 1 calc R U . . .
C31 C 0.69447(17) 0.0373(9) 0.1181(3) 0.045(2) Uani 1 1 d . . . . .
H31 H 0.693472 0.053961 0.086791 0.053 Uiso 1 1 calc R U . . .
C32 C 0.74826(17) 0.1179(11) 0.1411(3) 0.062(3) Uani 1 1 d . . . . .
H32A H 0.763305 0.041580 0.146947 0.093 Uiso 1 1 calc R U . . .
H32B H 0.753761 0.200359 0.160783 0.093 Uiso 1 1 calc R U . . .
H32C H 0.747256 0.148780 0.109831 0.093 Uiso 1 1 calc R U . . .
C33 C 0.68202(14) -0.3600(7) 0.1999(2) 0.0221(16) Uani 1 1 d . . . . .
C34 C 0.64103(15) -0.3375(8) 0.2324(2) 0.0279(17) Uani 1 1 d . . . . .
H34 H 0.624729 -0.295654 0.245063 0.033 Uiso 1 1 calc R U . . .
C35 C 0.64613(15) -0.4785(8) 0.2295(2) 0.0310(18) Uani 1 1 d . . . . .
H35 H 0.634402 -0.554627 0.239353 0.037 Uiso 1 1 calc R U . . .
C36 C 0.68639(17) -0.6288(8) 0.2011(3) 0.037(2) Uani 1 1 d . . . . .
H36A H 0.671164 -0.702189 0.192156 0.055 Uiso 1 1 calc R U . . .
H36B H 0.698670 -0.659958 0.228537 0.055 Uiso 1 1 calc R U . . .
H36C H 0.699098 -0.616035 0.177246 0.055 Uiso 1 1 calc R U . . .
P1 P 0.57584(4) 0.2512(2) 0.71803(6) 0.0264(4) Uani 1 1 d . . . . .
F1 F 0.57932(9) 0.4229(4) 0.72367(13) 0.0361(11) Uani 1 1 d . . . . .
F2 F 0.57325(9) 0.0800(5) 0.71337(14) 0.0392(11) Uani 1 1 d . . . . .
F3 F 0.55256(9) 0.2730(5) 0.67447(14) 0.0482(12) Uani 1 1 d . . . . .
F4 F 0.60010(8) 0.2291(4) 0.76190(12) 0.0279(9) Uani 1 1 d . . . . .
F5 F 0.60285(8) 0.2508(5) 0.68758(12) 0.0358(10) Uani 1 1 d . . . . .
F6 F 0.54949(8) 0.2529(5) 0.74918(13) 0.0397(10) Uani 1 1 d . . . . .
P2 P 0.75467(18) 0.2123(4) 0.4939(3) 0.033(2) Uani 0.5 1 d . . P A -1
F7 F 0.7318(3) 0.2220(16) 0.5316(5) 0.050(4) Uani 0.5 1 d . . P A -1
F8 F 0.7775(3) 0.2059(15) 0.4572(5) 0.047(4) Uani 0.5 1 d . . P A -1
F9 F 0.72948(18) 0.2773(12) 0.4572(3) 0.048(2) Uani 0.5 1 d . . P A -1
F101 F 0.77953(19) 0.1467(12) 0.5294(3) 0.049(2) Uani 0.5 1 d . . P A -1
F11 F 0.7439(2) 0.0513(10) 0.4805(3) 0.051(3) Uani 0.5 1 d . . P A -1
F12 F 0.76619(18) 0.3697(10) 0.5073(4) 0.056(3) Uani 0.5 1 d . . P A -1
O41 O 0.48454(14) 0.1613(8) 0.3461(2) 0.069(2) Uani 1 1 d D . . . .
C41 C 0.4850(2) 0.1215(11) 0.3081(4) 0.054(2) Uani 1 1 d D . . . .
C42 C 0.4661(2) 0.1978(11) 0.2700(4) 0.079(3) Uani 1 1 d D . . . .
H42A H 0.478027 0.212745 0.245267 0.119 Uiso 1 1 calc R U . . .
H42B H 0.459577 0.291531 0.280440 0.119 Uiso 1 1 calc R U . . .
H42C H 0.448641 0.138449 0.259813 0.119 Uiso 1 1 calc R U . . .
C43 C 0.5030(2) -0.0035(11) 0.2962(4) 0.072(3) Uani 1 1 d D . . . .
H43A H 0.490013 -0.072537 0.278488 0.107 Uiso 1 1 calc R U . . .
H43B H 0.512248 -0.050672 0.323593 0.107 Uiso 1 1 calc R U . . .
H43C H 0.518621 0.029986 0.278733 0.107 Uiso 1 1 calc R U . . .
O51 O 0.7183(4) 0.5937(17) 0.5234(7) 0.121(6) Uani 0.5 1 d D . P B -2
C51 C 0.7390(5) 0.658(2) 0.5104(8) 0.075(6) Uani 0.5 1 d D . P B -2
C52 C 0.7408(6) 0.686(4) 0.4594(9) 0.077(9) Uani 0.5 1 d D . P B -2
H52A H 0.756636 0.625369 0.449402 0.116 Uiso 0.5 1 calc R U P B -2
H52B H 0.745416 0.787782 0.454825 0.116 Uiso 0.5 1 calc R U P B -2
H52C H 0.721664 0.661423 0.442076 0.116 Uiso 0.5 1 calc R U P B -2
C53 C 0.7693(6) 0.701(5) 0.5331(10) 0.095(11) Uani 0.5 1 d D . P B -2
H53A H 0.784699 0.672446 0.514573 0.143 Uiso 0.5 1 calc R U P B -2
H53B H 0.773051 0.653815 0.562342 0.143 Uiso 0.5 1 calc R U P B -2
H53C H 0.769909 0.806494 0.537256 0.143 Uiso 0.5 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
Sb1 S1 2.698(2) . ?
Sb1 S2 2.714(2) . ?
Sb1 S3 2.6825(16) . ?
Sb1 S4 2.757(2) . ?
Sb1 S5 2.7338(19) . ?
Sb1 S6 2.7692(18) . ?
B1 H1 1.19(4) . ?
B1 N1 1.568(9) . ?
B1 N3 1.542(10) . ?
B1 N5 1.549(10) . ?
B2 H2 1.21(4) . ?
B2 N7 1.544(9) . ?
B2 N9 1.567(10) . ?
B2 N11 1.553(10) . ?
S1 C1 1.719(7) . ?
S2 C5 1.722(6) . ?
S3 C9 1.743(7) . ?
S4 C13 1.719(8) . ?
S5 C17 1.714(6) . ?
S6 C21 1.711(8) . ?
N1 C1 1.354(8) . ?
N1 C2 1.377(9) . ?
N2 C1 1.359(8) . ?
N2 C3 1.361(9) . ?
N2 C4 1.467(8) . ?
N3 C5 1.375(8) . ?
N3 C6 1.371(7) . ?
N4 C5 1.319(8) . ?
N4 C7 1.380(8) . ?
N4 C8 1.467(8) . ?
N5 C9 1.349(8) . ?
N5 C10 1.375(8) . ?
N6 C9 1.341(8) . ?
N6 C11 1.365(9) . ?
N6 C12 1.470(8) . ?
N7 C13 1.358(8) . ?
N7 C14 1.381(8) . ?
N8 C13 1.353(9) . ?
N8 C15 1.382(9) . ?
N8 C16 1.456(8) . ?
N9 C17 1.350(8) . ?
N9 C18 1.385(7) . ?
N10 C17 1.345(8) . ?
N10 C19 1.378(8) . ?
N10 C20 1.464(9) . ?
N11 C21 1.362(8) . ?
N11 C22 1.384(9) . ?
N12 C21 1.362(9) . ?
N12 C23 1.372(10) . ?
N12 C24 1.456(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.317(9) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.372(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.340(10) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.343(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.327(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.359(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Sb2 S7 2.7307(16) . ?
Sb2 S7 2.7308(16) 7_645 ?
Sb2 S8 2.7337(19) 7_645 ?
Sb2 S8 2.7337(19) . ?
Sb2 S9 2.730(2) 7_645 ?
Sb2 S9 2.730(2) . ?
B3 H3A 1.20(4) . ?
B3 N13 1.547(10) . ?
B3 N15 1.574(9) . ?
B3 N17 1.536(10) . ?
S7 C25 1.724(7) . ?
S8 C29 1.739(7) . ?
S9 C33 1.718(6) . ?
N13 C25 1.346(9) . ?
N13 C26 1.389(9) . ?
N14 C25 1.363(9) . ?
N14 C27 1.380(10) . ?
N14 C28 1.454(9) . ?
N15 C29 1.329(8) . ?
N15 C30 1.390(9) . ?
N16 C29 1.342(8) . ?
N16 C31 1.381(10) . ?
N16 C32 1.478(9) . ?
N17 C33 1.361(8) . ?
N17 C34 1.390(8) . ?
N18 C33 1.349(8) . ?
N18 C35 1.382(8) . ?
N18 C36 1.456(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.350(11) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.332(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.330(10) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P1 F1 1.604(4) . ?
P1 F2 1.593(4) . ?
P1 F3 1.590(4) . ?
P1 F4 1.623(4) . ?
P1 F5 1.611(4) . ?
P1 F6 1.601(4) . ?
P2 F7 1.626(14) . ?
P2 F8 1.600(11) . ?
P2 F9 1.603(13) . ?
P2 F101 1.573(13) . ?
P2 F11 1.604(10) . ?
P2 F12 1.581(11) . ?
O41 C41 1.203(10) . ?
C41 C42 1.518(12) . ?
C41 C43 1.481(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O51 C51 1.209(17) . ?
C51 C52 1.57(2) . ?
C51 C53 1.51(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
S1 Sb1 S2 91.71(6) . . ?
S1 Sb1 S4 173.95(6) . . ?
S1 Sb1 S5 88.26(6) . . ?
S1 Sb1 S6 88.76(6) . . ?
S2 Sb1 S4 90.94(6) . . ?
S2 Sb1 S5 179.64(5) . . ?
S2 Sb1 S6 84.27(5) . . ?
S3 Sb1 S1 89.81(5) . . ?
S3 Sb1 S2 94.06(5) . . ?
S3 Sb1 S4 84.58(5) . . ?
S3 Sb1 S5 86.30(5) . . ?
S3 Sb1 S6 177.77(6) . . ?
S4 Sb1 S6 96.91(6) . . ?
S5 Sb1 S4 89.12(6) . . ?
S5 Sb1 S6 95.37(5) . . ?
N1 B1 H1 105(3) . . ?
N3 B1 H1 111(3) . . ?
N3 B1 N1 112.3(6) . . ?
N3 B1 N5 112.5(6) . . ?
N5 B1 H1 106(3) . . ?
N5 B1 N1 109.3(6) . . ?
N7 B2 H2 105(3) . . ?
N7 B2 N9 110.8(6) . . ?
N7 B2 N11 110.3(6) . . ?
N9 B2 H2 109(3) . . ?
N11 B2 H2 108(3) . . ?
N11 B2 N9 112.5(6) . . ?
C1 S1 Sb1 100.3(2) . . ?
C5 S2 Sb1 100.7(2) . . ?
C9 S3 Sb1 99.9(2) . . ?
C13 S4 Sb1 100.9(3) . . ?
C17 S5 Sb1 97.0(2) . . ?
C21 S6 Sb1 93.4(2) . . ?
C1 N1 B1 131.8(6) . . ?
C1 N1 C2 108.0(6) . . ?
C2 N1 B1 119.8(6) . . ?
C1 N2 C3 108.5(6) . . ?
C1 N2 C4 124.6(6) . . ?
C3 N2 C4 126.8(6) . . ?
C5 N3 B1 132.7(5) . . ?
C6 N3 B1 119.9(6) . . ?
C6 N3 C5 107.4(6) . . ?
C5 N4 C7 110.6(6) . . ?
C5 N4 C8 125.2(5) . . ?
C7 N4 C8 124.2(6) . . ?
C9 N5 B1 134.1(6) . . ?
C9 N5 C10 106.4(6) . . ?
C10 N5 B1 118.6(6) . . ?
C9 N6 C11 108.7(6) . . ?
C9 N6 C12 125.6(6) . . ?
C11 N6 C12 125.4(6) . . ?
C13 N7 B2 133.8(6) . . ?
C13 N7 C14 107.5(6) . . ?
C14 N7 B2 118.5(6) . . ?
C13 N8 C15 109.6(6) . . ?
C13 N8 C16 125.3(6) . . ?
C15 N8 C16 125.0(6) . . ?
C17 N9 B2 132.2(5) . . ?
C17 N9 C18 107.7(6) . . ?
C18 N9 B2 120.1(6) . . ?
C17 N10 C19 109.0(6) . . ?
C17 N10 C20 124.8(6) . . ?
C19 N10 C20 126.2(6) . . ?
C21 N11 B2 133.3(6) . . ?
C21 N11 C22 108.3(6) . . ?
C22 N11 B2 117.8(6) . . ?
C21 N12 C23 109.3(7) . . ?
C21 N12 C24 126.2(7) . . ?
C23 N12 C24 124.4(7) . . ?
N1 C1 S1 130.4(5) . . ?
N1 C1 N2 106.8(6) . . ?
N2 C1 S1 122.9(5) . . ?
N1 C2 H2A 125.9 . . ?
C3 C2 N1 108.2(7) . . ?
C3 C2 H2A 125.9 . . ?
N2 C3 H3 125.8 . . ?
C2 C3 N2 108.4(7) . . ?
C2 C3 H3 125.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 128.1(5) . . ?
N4 C5 S2 124.0(5) . . ?
N4 C5 N3 107.9(5) . . ?
N3 C6 H6 125.7 . . ?
N3 C6 C7 108.6(6) . . ?
C7 C6 H6 125.7 . . ?
N4 C7 H7 127.2 . . ?
C6 C7 N4 105.5(6) . . ?
C6 C7 H7 127.2 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 S3 127.6(5) . . ?
N6 C9 S3 123.4(6) . . ?
N6 C9 N5 108.9(6) . . ?
N5 C10 H10 125.3 . . ?
C11 C10 N5 109.3(7) . . ?
C11 C10 H10 125.3 . . ?
N6 C11 H11 126.7 . . ?
C10 C11 N6 106.7(7) . . ?
C10 C11 H11 126.7 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 S4 129.3(5) . . ?
N8 C13 S4 123.3(5) . . ?
N8 C13 N7 107.3(6) . . ?
N7 C14 H14 125.3 . . ?
C15 C14 N7 109.3(6) . . ?
C15 C14 H14 125.3 . . ?
N8 C15 H15 126.9 . . ?
C14 C15 N8 106.1(7) . . ?
C14 C15 H15 126.9 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 S5 129.9(5) . . ?
N10 C17 S5 122.5(5) . . ?
N10 C17 N9 107.6(5) . . ?
N9 C18 H18 125.7 . . ?
C19 C18 N9 108.6(6) . . ?
C19 C18 H18 125.7 . . ?
N10 C19 H19 126.4 . . ?
C18 C19 N10 107.2(6) . . ?
C18 C19 H19 126.4 . . ?
N10 C20 H20A 109.5 . . ?
N10 C20 H20B 109.5 . . ?
N10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 S6 129.1(6) . . ?
N12 C21 S6 123.7(6) . . ?
N12 C21 N11 107.2(7) . . ?
N11 C22 H22 126.1 . . ?
C23 C22 N11 107.8(7) . . ?
C23 C22 H22 126.1 . . ?
N12 C23 H23 126.3 . . ?
C22 C23 N12 107.4(7) . . ?
C22 C23 H23 126.3 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S7 Sb2 S7 180.00(4) . 7_645 ?
S7 Sb2 S8 90.41(5) . . ?
S7 Sb2 S8 89.59(5) . 7_645 ?
S7 Sb2 S8 89.59(5) 7_645 . ?
S7 Sb2 S8 90.41(5) 7_645 7_645 ?
S8 Sb2 S8 180.0 7_645 . ?
S9 Sb2 S7 94.43(5) . . ?
S9 Sb2 S7 85.57(5) . 7_645 ?
S9 Sb2 S7 94.43(5) 7_645 7_645 ?
S9 Sb2 S7 85.57(5) 7_645 . ?
S9 Sb2 S8 86.84(6) 7_645 . ?
S9 Sb2 S8 93.16(6) 7_645 7_645 ?
S9 Sb2 S8 93.16(6) . . ?
S9 Sb2 S8 86.84(6) . 7_645 ?
S9 Sb2 S9 180.0 . 7_645 ?
N13 B3 H3A 109(3) . . ?
N13 B3 N15 110.6(6) . . ?
N15 B3 H3A 106(3) . . ?
N17 B3 H3A 108(3) . . ?
N17 B3 N13 110.9(6) . . ?
N17 B3 N15 111.8(6) . . ?
C25 S7 Sb2 100.4(2) . . ?
C29 S8 Sb2 98.5(2) . . ?
C33 S9 Sb2 97.2(2) . . ?
C25 N13 B3 132.9(6) . . ?
C25 N13 C26 108.4(7) . . ?
C26 N13 B3 118.4(7) . . ?
C25 N14 C27 107.7(7) . . ?
C25 N14 C28 125.9(7) . . ?
C27 N14 C28 126.3(7) . . ?
C29 N15 B3 132.9(6) . . ?
C29 N15 C30 107.9(6) . . ?
C30 N15 B3 118.9(6) . . ?
C29 N16 C31 108.7(6) . . ?
C29 N16 C32 125.0(7) . . ?
C31 N16 C32 126.3(7) . . ?
C33 N17 B3 134.4(5) . . ?
C33 N17 C34 106.6(6) . . ?
C34 N17 B3 118.7(5) . . ?
C33 N18 C35 109.4(6) . . ?
C33 N18 C36 125.6(6) . . ?
C35 N18 C36 125.0(6) . . ?
N13 C25 S7 129.4(6) . . ?
N13 C25 N14 108.3(6) . . ?
N14 C25 S7 122.3(6) . . ?
N13 C26 H26 126.4 . . ?
C27 C26 N13 107.3(8) . . ?
C27 C26 H26 126.4 . . ?
N14 C27 H27 125.9 . . ?
C26 C27 N14 108.3(7) . . ?
C26 C27 H27 125.9 . . ?
N14 C28 H28A 109.5 . . ?
N14 C28 H28B 109.5 . . ?
N14 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C29 S8 129.7(5) . . ?
N15 C29 N16 108.3(6) . . ?
N16 C29 S8 122.0(5) . . ?
N15 C30 H30 125.9 . . ?
C31 C30 N15 108.1(7) . . ?
C31 C30 H30 125.9 . . ?
N16 C31 H31 126.5 . . ?
C30 C31 N16 106.9(7) . . ?
C30 C31 H31 126.5 . . ?
N16 C32 H32A 109.5 . . ?
N16 C32 H32B 109.5 . . ?
N16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N17 C33 S9 128.0(5) . . ?
N18 C33 S9 124.2(5) . . ?
N18 C33 N17 107.8(6) . . ?
N17 C34 H34 125.1 . . ?
C35 C34 N17 109.8(6) . . ?
C35 C34 H34 125.1 . . ?
N18 C35 H35 126.8 . . ?
C34 C35 N18 106.4(6) . . ?
C34 C35 H35 126.8 . . ?
N18 C36 H36A 109.5 . . ?
N18 C36 H36B 109.5 . . ?
N18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 P1 F4 89.5(2) . . ?
F1 P1 F5 89.5(2) . . ?
F2 P1 F1 178.3(3) . . ?
F2 P1 F4 88.9(2) . . ?
F2 P1 F5 90.0(2) . . ?
F2 P1 F6 90.6(2) . . ?
F3 P1 F1 90.4(3) . . ?
F3 P1 F2 91.1(3) . . ?
F3 P1 F4 178.9(2) . . ?
F3 P1 F5 89.9(2) . . ?
F3 P1 F6 91.2(2) . . ?
F5 P1 F4 89.0(2) . . ?
F6 P1 F1 89.9(2) . . ?
F6 P1 F4 89.9(2) . . ?
F6 P1 F5 178.7(3) . . ?
F8 P2 F7 178.7(8) . . ?
F8 P2 F9 89.9(7) . . ?
F8 P2 F11 89.5(7) . . ?
F9 P2 F7 90.3(7) . . ?
F9 P2 F11 90.4(7) . . ?
F101 P2 F7 90.3(7) . . ?
F101 P2 F8 89.5(7) . . ?
F101 P2 F9 179.1(7) . . ?
F101 P2 F11 89.0(6) . . ?
F101 P2 F12 89.9(8) . . ?
F11 P2 F7 91.7(7) . . ?
F12 P2 F7 89.3(7) . . ?
F12 P2 F8 89.5(7) . . ?
F12 P2 F9 90.7(7) . . ?
F12 P2 F11 178.5(6) . . ?
O41 C41 C42 120.2(10) . . ?
O41 C41 C43 122.9(10) . . ?
C43 C41 C42 116.9(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O51 C51 C52 122(2) . . ?
O51 C51 C53 133(3) . . ?
C53 C51 C52 104.2(16) . . ?
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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F5 0.95 2.56 3.394(8) 146.8 1_565 yes
C4 H4B O51 0.98 2.66 3.326(17) 125.8 . yes
C4 H4C F8 0.98 2.26 3.142(15) 149.1 2_666 yes
C6 H6 O41 0.95 2.48 3.310(10) 145.8 5_666 yes
C7 H7 S3 0.95 2.85 3.705(8) 149.9 5_676 yes
C8 H8B S5 0.98 3.03 3.989(7) 167.8 1_565 yes
C8 H8C S3 0.98 3.02 3.938(7) 157.3 5_676 yes
C11 H11 F1 0.95 2.44 3.131(8) 129.9 . yes
C11 H11 F5 0.95 2.41 3.337(9) 166.2 . yes
C14 H14 F4 0.95 2.49 3.400(8) 159.8 8_554 yes
C14 H14 F6 0.95 2.55 3.201(9) 125.7 8_554 yes
C15 H15 O41 0.95 2.33 3.253(10) 165.3 . yes
C18 H18 S7 0.95 2.95 3.779(7) 146.0 1_565 yes
C19 H19 F9 0.95 2.36 3.172(11) 142.5 . yes
C20 H20C F8 0.98 2.58 3.429(17) 144.3 2_656 yes
C20 H20C F9 0.98 2.52 3.407(10) 150.7 . yes
C20 H20C F101 0.98 2.50 3.419(12) 156.1 2_656 yes
C20 H20C F12 0.98 2.44 3.294(11) 145.7 2_656 yes
C23 H23 F1 0.95 2.46 3.115(9) 126.5 8_564 yes
C23 H23 F4 0.95 2.32 3.166(9) 147.4 8_564 yes
C24 H24C S2 0.98 2.83 3.600(8) 135.7 . yes
C26 H26 F4 0.95 2.58 3.364(9) 139.7 8_554 yes
C28 H28C F101 0.98 2.41 3.231(12) 141.3 2_656 yes
C30 H30 S1 0.95 2.91 3.609(9) 130.9 8_554 yes
C32 H32C F8 0.98 2.57 3.456(17) 151.0 7_655 yes
C32 H32C F9 0.98 2.48 3.383(12) 152.6 7_655 yes
C35 H35 F4 0.95 2.39 3.336(8) 173.5 8_544 yes
C42 H42C F2 0.98 2.43 3.198(10) 134.9 5_656 yes
C43 H43A F6 0.98 2.51 3.465(11) 165.5 5_656 yes

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 S1 C1 N1 75.0(7) . . . . ?
Sb1 S1 C1 N2 -106.3(6) . . . . ?
Sb1 S2 C5 N3 73.8(6) . . . . ?
Sb1 S2 C5 N4 -107.5(6) . . . . ?
Sb1 S3 C9 N5 79.0(5) . . . . ?
Sb1 S3 C9 N6 -104.2(5) . . . . ?
Sb1 S4 C13 N7 -70.0(7) . . . . ?
Sb1 S4 C13 N8 111.1(6) . . . . ?
Sb1 S5 C17 N9 -73.4(7) . . . . ?
Sb1 S5 C17 N10 107.2(6) . . . . ?
Sb1 S6 C21 N11 -78.7(6) . . . . ?
Sb1 S6 C21 N12 102.4(5) . . . . ?
B1 N1 C1 S1 -7.1(12) . . . . ?
B1 N1 C1 N2 174.1(7) . . . . ?
B1 N1 C2 C3 -174.5(7) . . . . ?
B1 N3 C5 S2 -3.3(11) . . . . ?
B1 N3 C5 N4 177.8(7) . . . . ?
B1 N3 C6 C7 -177.9(6) . . . . ?
B1 N5 C9 S3 -14.5(10) . . . . ?
B1 N5 C9 N6 168.4(6) . . . . ?
B1 N5 C10 C11 -169.6(6) . . . . ?
B2 N7 C13 S4 8.3(12) . . . . ?
B2 N7 C13 N8 -172.7(7) . . . . ?
B2 N7 C14 C15 173.3(7) . . . . ?
B2 N9 C17 S5 3.4(11) . . . . ?
B2 N9 C17 N10 -177.1(7) . . . . ?
B2 N9 C18 C19 177.3(6) . . . . ?
B2 N11 C21 S6 9.9(10) . . . . ?
B2 N11 C21 N12 -171.1(6) . . . . ?
B2 N11 C22 C23 172.0(6) . . . . ?
N1 B1 N3 C5 24.5(11) . . . . ?
N1 B1 N3 C6 -158.3(6) . . . . ?
N1 B1 N5 C9 -93.5(8) . . . . ?
N1 B1 N5 C10 73.4(7) . . . . ?
N1 C2 C3 N2 -0.4(9) . . . . ?
N3 B1 N1 C1 -96.5(9) . . . . ?
N3 B1 N1 C2 76.4(8) . . . . ?
N3 B1 N5 C9 31.9(9) . . . . ?
N3 B1 N5 C10 -161.2(5) . . . . ?
N3 C6 C7 N4 -0.2(8) . . . . ?
N5 B1 N1 C1 29.1(10) . . . . ?
N5 B1 N1 C2 -158.1(6) . . . . ?
N5 B1 N3 C5 -99.3(8) . . . . ?
N5 B1 N3 C6 77.9(7) . . . . ?
N5 C10 C11 N6 -1.4(7) . . . . ?
N7 B2 N9 C17 -26.2(10) . . . . ?
N7 B2 N9 C18 157.8(6) . . . . ?
N7 B2 N11 C21 102.6(8) . . . . ?
N7 B2 N11 C22 -68.0(8) . . . . ?
N7 C14 C15 N8 1.6(9) . . . . ?
N9 B2 N7 C13 96.4(9) . . . . ?
N9 B2 N7 C14 -77.5(8) . . . . ?
N9 B2 N11 C21 -21.6(9) . . . . ?
N9 B2 N11 C22 167.7(5) . . . . ?
N9 C18 C19 N10 0.0(8) . . . . ?
N11 B2 N7 C13 -28.9(11) . . . . ?
N11 B2 N7 C14 157.3(6) . . . . ?
N11 B2 N9 C17 97.8(8) . . . . ?
N11 B2 N9 C18 -78.2(7) . . . . ?
N11 C22 C23 N12 1.1(8) . . . . ?
C1 N1 C2 C3 -0.1(8) . . . . ?
C1 N2 C3 C2 0.8(9) . . . . ?
C2 N1 C1 S1 179.4(6) . . . . ?
C2 N1 C1 N2 0.6(8) . . . . ?
C3 N2 C1 S1 -179.8(6) . . . . ?
C3 N2 C1 N1 -0.8(8) . . . . ?
C4 N2 C1 S1 -1.7(10) . . . . ?
C4 N2 C1 N1 177.3(7) . . . . ?
C4 N2 C3 C2 -177.3(7) . . . . ?
C5 N3 C6 C7 -0.1(8) . . . . ?
C5 N4 C7 C6 0.4(8) . . . . ?
C6 N3 C5 S2 179.2(5) . . . . ?
C6 N3 C5 N4 0.4(7) . . . . ?
C7 N4 C5 S2 -179.4(5) . . . . ?
C7 N4 C5 N3 -0.5(8) . . . . ?
C8 N4 C5 S2 -0.4(10) . . . . ?
C8 N4 C5 N3 178.6(6) . . . . ?
C8 N4 C7 C6 -178.6(6) . . . . ?
C9 N5 C10 C11 0.6(7) . . . . ?
C9 N6 C11 C10 1.6(7) . . . . ?
C10 N5 C9 S3 177.5(5) . . . . ?
C10 N5 C9 N6 0.4(6) . . . . ?
C11 N6 C9 S3 -178.6(4) . . . . ?
C11 N6 C9 N5 -1.2(7) . . . . ?
C12 N6 C9 S3 7.3(8) . . . . ?
C12 N6 C9 N5 -175.4(5) . . . . ?
C12 N6 C11 C10 175.8(6) . . . . ?
C13 N7 C14 C15 -2.0(9) . . . . ?
C13 N8 C15 C14 -0.5(9) . . . . ?
C14 N7 C13 S4 -177.4(6) . . . . ?
C14 N7 C13 N8 1.7(8) . . . . ?
C15 N8 C13 S4 178.4(6) . . . . ?
C15 N8 C13 N7 -0.7(8) . . . . ?
C16 N8 C13 S4 -2.1(11) . . . . ?
C16 N8 C13 N7 178.8(7) . . . . ?
C16 N8 C15 C14 179.9(7) . . . . ?
C17 N9 C18 C19 0.4(8) . . . . ?
C17 N10 C19 C18 -0.4(8) . . . . ?
C18 N9 C17 S5 179.8(6) . . . . ?
C18 N9 C17 N10 -0.7(7) . . . . ?
C19 N10 C17 S5 -179.8(5) . . . . ?
C19 N10 C17 N9 0.7(8) . . . . ?
C20 N10 C17 S5 -0.7(10) . . . . ?
C20 N10 C17 N9 179.8(6) . . . . ?
C20 N10 C19 C18 -179.5(7) . . . . ?
C21 N11 C22 C23 -0.9(7) . . . . ?
C21 N12 C23 C22 -1.0(8) . . . . ?
C22 N11 C21 S6 -178.8(5) . . . . ?
C22 N11 C21 N12 0.2(7) . . . . ?
C23 N12 C21 S6 179.6(5) . . . . ?
C23 N12 C21 N11 0.5(7) . . . . ?
C24 N12 C21 S6 -4.3(9) . . . . ?
C24 N12 C21 N11 176.6(6) . . . . ?
C24 N12 C23 C22 -177.2(6) . . . . ?
Sb2 S7 C25 N13 74.2(6) . . . . ?
Sb2 S7 C25 N14 -107.4(5) . . . . ?
Sb2 S8 C29 N15 74.1(7) . . . . ?
Sb2 S8 C29 N16 -105.5(6) . . . . ?
Sb2 S9 C33 N17 76.0(6) . . . . ?
Sb2 S9 C33 N18 -103.0(6) . . . . ?
B3 N13 C25 S7 -9.5(11) . . . . ?
B3 N13 C25 N14 171.9(6) . . . . ?
B3 N13 C26 C27 -172.3(6) . . . . ?
B3 N15 C29 S8 -5.9(11) . . . . ?
B3 N15 C29 N16 173.9(7) . . . . ?
B3 N15 C30 C31 -174.4(6) . . . . ?
B3 N17 C33 S9 -5.9(12) . . . . ?
B3 N17 C33 N18 173.2(7) . . . . ?
B3 N17 C34 C35 -174.6(6) . . . . ?
N13 B3 N15 C29 27.7(10) . . . . ?
N13 B3 N15 C30 -159.1(6) . . . . ?
N13 B3 N17 C33 -101.2(8) . . . . ?
N13 B3 N17 C34 71.9(8) . . . . ?
N13 C26 C27 N14 -2.0(8) . . . . ?
N15 B3 N13 C25 -96.3(8) . . . . ?
N15 B3 N13 C26 76.6(7) . . . . ?
N15 B3 N17 C33 22.8(11) . . . . ?
N15 B3 N17 C34 -164.1(6) . . . . ?
N15 C30 C31 N16 -0.7(9) . . . . ?
N17 B3 N13 C25 28.3(10) . . . . ?
N17 B3 N13 C26 -158.8(6) . . . . ?
N17 B3 N15 C29 -96.4(9) . . . . ?
N17 B3 N15 C30 76.8(8) . . . . ?
N17 C34 C35 N18 0.1(8) . . . . ?
C25 N13 C26 C27 2.2(8) . . . . ?
C25 N14 C27 C26 1.1(8) . . . . ?
C26 N13 C25 S7 177.0(5) . . . . ?
C26 N13 C25 N14 -1.5(7) . . . . ?
C27 N14 C25 S7 -178.4(5) . . . . ?
C27 N14 C25 N13 0.3(7) . . . . ?
C28 N14 C25 S7 1.5(9) . . . . ?
C28 N14 C25 N13 -179.8(6) . . . . ?
C28 N14 C27 C26 -178.8(6) . . . . ?
C29 N15 C30 C31 0.4(9) . . . . ?
C29 N16 C31 C30 0.8(9) . . . . ?
C30 N15 C29 S8 -179.6(6) . . . . ?
C30 N15 C29 N16 0.1(8) . . . . ?
C31 N16 C29 S8 179.2(5) . . . . ?
C31 N16 C29 N15 -0.5(8) . . . . ?
C32 N16 C29 S8 0.6(11) . . . . ?
C32 N16 C29 N15 -179.2(7) . . . . ?
C32 N16 C31 C30 179.4(7) . . . . ?
C33 N17 C34 C35 0.2(8) . . . . ?
C33 N18 C35 C34 -0.4(8) . . . . ?
C34 N17 C33 S9 -179.5(5) . . . . ?
C34 N17 C33 N18 -0.4(7) . . . . ?
C35 N18 C33 S9 179.7(5) . . . . ?
C35 N18 C33 N17 0.5(8) . . . . ?
C36 N18 C33 S9 2.1(10) . . . . ?
C36 N18 C33 N17 -177.0(6) . . . . ?
C36 N18 C35 C34 177.2(7) . . . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5697(11) 16456 24645 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4303(11) 0 24645 nmt -1.0014 0.1326 -0.0112 0.0065 0.9985 0.0121 0.0066
0.1148 -0.9986

_twin_special_details            
;
Component 2 rotated by -179.4683° 
around [0.06 1.00 0.06] (reciprocal) or [0.00 1.00 0.01] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sbs5_(2)
_database_code_depnum_ccdc_archive 'CCDC 2388626'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Ireland
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H32 B2 N12 S6 Sb, C12 H16 B N6 S3, C3 H6 O, 3.4(H2 O)'
_chemical_formula_sum            'C39 H60.80 B3 N18 O4.40 S9 Sb'
_chemical_formula_weight         1294.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50H40N2O4B3S9Sb '
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'
S S 0.3331 0.5567 '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                   10.5707(2)
_cell_length_b                   14.9955(3)
_cell_length_c                   19.6610(3)
_cell_angle_alpha                77.2890(10)
_cell_angle_beta                 79.4900(10)
_cell_angle_gamma                72.973(2)
_cell_volume                     2883.54(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38639
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      74.8060
_cell_measurement_theta_min      4.2020
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    7.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0090
0 2 -1 0.0090
1 0 -1 0.0505
-2 0 -1 0.0716
0 0 -1 0.0163
0 0 1 0.0305

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 -2.0015 0.9988 -0.1812 -0.1426 -0.0858
0.0015 2.0015 -0.9988 0.1812 0.1426 0.0858
1.0003 0.0003 -1.0008 -0.1148 0.1327 0.0504
-1.9995 0.0014 -0.9969 0.2154 -0.1800 0.1260
0.0003 0.0006 -0.9995 -0.0047 0.0285 0.0756
-0.0003 -0.0006 0.9995 0.0047 -0.0285 -0.0756

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.344
_diffrn_reflns_theta_min         3.132
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  25.00   1.00    1.79    --    0.00  57.00 150.00   46
  2  ω     24.00  65.00   1.00    1.79    --    0.00  38.00 -60.00   41
  3  ω    -35.00  12.00   1.00    1.79    --    0.00 -57.00 120.00   47
  4  ω    -63.00  16.00   1.00    1.79    --    0.00 -38.00 -90.00   79
  5  ω    -64.00  10.00   1.00    1.79    --    0.00 -57.00-180.00   74
  6  ω    -13.00  55.00   1.00    1.79    --    0.00  38.00-120.00   68
  7  ω    -58.00  16.00   1.00    1.79    --    0.00 -38.00  30.00   74
  8  ω    -79.00 -53.00   1.00    7.15    --  -80.25 -77.00 150.00   26
  9  ω    -82.00 -55.00   1.00    7.15    --  -80.25 -70.00 100.66   27
 10  ω    -87.00 -61.00   1.00    7.15    --  -80.25 -49.00-160.04   26
 11  ω    -81.00 -55.00   1.00    7.15    --  -80.25 -72.00  94.32   26
 12  ω    -80.00 -53.00   1.00    7.15    --  -80.25 -77.00  69.32   27
 13  ω    -80.00 -54.00   1.00    7.15    --  -80.25 -74.00-132.75   26
 14  ω    -79.00 -53.00   1.00    7.15    --  -80.25 -76.00  -6.09   26
 15  ω    -82.00 -56.00   1.00    7.15    --  -80.25 -66.00 174.45   26
 16  ω    -80.00 -53.00   1.00    7.15    --  -80.25 -77.00  60.00   27
 17  ω    -83.00 -57.00   1.00    7.15    --  -80.25 -65.00 105.33   26
 18  ω    -91.00 -60.00   1.00    7.15    --  -80.25 -52.00 -94.10   31
 19  ω    -80.00 -53.00   1.00    7.15    --  -80.25 -77.00 -30.00   27
 20  ω    -79.00 -53.00   1.00    7.15    --  -80.25 -77.00-105.89   26
 21  ω    -80.00 -54.00   1.00    7.15    --  -80.25 -74.00 153.83   26
 22  ω    -79.00 -53.00   1.00    7.15    --  -80.25 -77.00 -60.00   26
 23  ω    -80.00 -54.00   1.00    7.15    --  -80.25 -75.00 -21.61   26
 24  ω    -83.00 -57.00   1.00    7.15    --  -80.25 -62.00 -28.87   26
 25  ω    -81.00 -55.00   1.00    7.15    --  -80.25 -70.00-152.67   26
 26  ω    -80.00 -54.00   1.00    7.15    --  -80.25 -75.00   9.39   26
 27  ω    -80.00 -53.00   1.00    7.15    --  -80.25 -77.00  82.20   27
 28  ω    -81.00 -55.00   1.00    7.15    --  -80.25 -70.00 126.87   26
 29  ω    -94.00 -59.00   1.00    7.15    --  -80.25 -59.00  18.22   35
 30  ω    -79.00 -31.00   1.00    7.15    --  -80.25 125.00-150.00   48
 31  ω    -89.00 -62.00   1.00    7.15    --  -80.25 -45.00 -30.00   27
 32  ω    -83.00 -56.00   1.00    7.15    --  -80.25 -66.00 162.90   27
 33  ω    -77.00 -43.00   1.00    7.15    --  -80.25 125.00  30.00   34
 34  ω    -80.00 -54.00   1.00    7.15    --  -80.25 -75.00 -46.72   26
 35  ω    -79.00 -54.00   1.00    7.15    --  -80.25 -73.00 -92.92   25
 36  ω    -78.00 -53.00   1.00    7.15    --  -80.25 -77.00-153.71   25
 37  ω    -81.00 -56.00   1.00    7.15    --  -80.25 -67.00 -88.16   25
 38  ω    -81.00 -55.00   1.00    7.15    --  -80.25 -70.00 160.57   26
 39  ω    -84.00 -57.00   1.00    7.15    --  -80.25 -63.00 -37.75   27
 40  ω    -78.00 -53.00   1.00    7.15    --  -80.25 -76.00 -75.69   25
 41  ω    -78.00 -53.00   1.00    7.15    --  -80.25 -77.00 120.00   25
 42  ω    -79.00 -53.00   1.00    7.15    --  -80.25 -76.00  49.36   26
 43  ω    -84.00 -58.00   1.00    7.15    --  -80.25 -61.00  60.00   26
 44  ω    -78.00 -53.00   1.00    7.15    --  -80.25 -77.00  30.00   25
 45  ω    -81.00 -55.00   1.00    7.15    --  -80.25 -70.00-107.44   26
 46  ω     34.00  66.00   1.00    7.15    --   99.69 -61.00-150.00   32
 47  ω     77.00 104.00   1.00    7.15    --   99.69  61.00 -60.00   27
 48  ω    110.00 153.00   1.00    7.15    --   99.69  77.00-120.00   43
 49  ω     74.00 101.00   1.00    7.15    --   99.69  77.00-120.00   27
 50  ω     74.00 157.00   1.00    7.15    --   99.69  77.00 120.00   83
 51  ω     75.00 169.00   1.00    7.15    --   99.69  77.00 150.00   94
 52  ω     75.00 149.00   1.00    7.15    --   99.69  77.00  30.00   74
 53  ω     73.00 144.00   1.00    7.15    --   99.69  77.00  60.00   71
 54  ω     73.00 162.00   1.00    7.15    --   99.69  77.00-180.00   89
 55  ω     80.00 112.00   1.00    7.15    --   99.69-125.00  60.00   32
 56  ω     32.00  57.00   1.00    7.15    --   99.69 -61.00 120.00   25
 57  ω     74.00 165.00   1.00    7.15    --   99.69  77.00 -30.00   91
 58  ω     35.00  62.00   1.00    7.15    --   99.69 -61.00  60.00   27
 59  ω     73.00 148.00   1.00    7.15    --   99.69  77.00 -60.00   75
 60  ω     27.00  73.00   1.00    7.15    --   99.69 -94.00-180.00   46
 61  ω     51.00  94.00   1.00    7.15    --   99.69-125.00 -60.00   43
 62  ω     32.00  61.00   1.00    7.15    --   99.69 -61.00  30.00   29
 63  ω    102.00 127.00   1.00    7.15    --   99.69 -77.00 -30.00   25
 64  ω    117.00 166.00   1.00    7.15    --   99.69  61.00 -90.00   49
 65  ω     34.00  97.00   1.00    7.15    --   99.69 -77.00 -30.00   63
 66  ω     81.00 106.00   1.00    7.15    --   99.69  61.00 -90.00   25
 67  ω     75.00 155.00   1.00    7.15    --   99.69  77.00-150.00   80
 68  ω     35.00 112.00   1.00    7.15    --   99.69-125.00 -30.00   77
 69  ω     73.00 160.00   1.00    7.15    --   99.69  77.00   0.00   87
 70  ω     74.00 165.00   1.00    7.15    --   99.69  77.00  90.00   91
 71  ω     55.00 112.00   1.00    7.15    --   99.69-125.00-120.00   57
 72  ω     47.00 118.00   1.00    7.15    --   99.69-132.00 169.23   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1100255000
_diffrn_orient_matrix_UB_12      0.0929748000
_diffrn_orient_matrix_UB_13      0.0047636000
_diffrn_orient_matrix_UB_21      0.1042290000
_diffrn_orient_matrix_UB_22      0.0569913000
_diffrn_orient_matrix_UB_23      -0.0284388000
_diffrn_orient_matrix_UB_31      -0.0253029000
_diffrn_orient_matrix_UB_32      0.0051408000
_diffrn_orient_matrix_UB_33      -0.0756674000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10825
_reflns_number_total             11622
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11622
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+4.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O3-H3B = O3-H3C
 0.83 with sigma of 0.02
 O4-H4D = O4-H4E
 0.83 with sigma of 0.02
 H3B-H3C
 1.35 with sigma of 0.02
 H4D-H4E
 1.35 with sigma of 0.02
 B1-H1 \\sim B2-H2A \\sim B3-H3A
 with sigma of 0.02
3. Restrained planarity
 O41, C41, C42, C43
 with sigma of 0.05
 O41', C41', C42', C43'
 with sigma of 0.05
4. Rigid bond restraints
 O41, C41, C42, C43, O41', C41', C42', C43'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O41 \\sim C41 \\sim C42 \\sim C43 \\sim O41' \\sim C41' \\sim C42' \\sim C43':
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O41) \\sim Ueq, Uanis(O41') \\sim Ueq, : with sigma of 0.05 and sigma for
terminal atoms of 0.1
6. Same fragment restrains
{O41', C41', C42', C43'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41, C41, C42, C43}
7. Others
 Fixed Sof: H1A(0.666667) H1B(0.666667) H1C(0.666667) O3(0.8) H3B(0.8)
 H3C(0.8) O4(0.6) H4D(0.6) H4E(0.6) O41(0.6) C41(0.6) C42(0.6) H42A(0.6)
 H42B(0.6) H42C(0.6) C43(0.6) H43A(0.6) H43B(0.6) H43C(0.6) O41'(0.4) C41'(0.4)
 C42'(0.4) H42D(0.4) H42E(0.4) H42F(0.4) C43'(0.4) H43D(0.4) H43E(0.4) H43F(0.4)
8.a Riding coordinates:
 O1(H1A,H1B,H1C), O2(H2B,H2C)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C26(H26), C27(H27),
 C30(H30), C31(H31), C34(H34), C35(H35), C14(H14), C15(H15), C18(H18), C19(H19),
  C22(H22), C23(H23)
8.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C42'(H42D,H42E,H42F), C43'(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.62660(2) 0.55522(2) 0.69481(2) 0.01854(7) Uani 1 1 d . . . . .
S1 S 0.57573(7) 0.40436(5) 0.77617(4) 0.02194(15) Uani 1 1 d . . . . .
S2 S 0.87407(6) 0.49537(5) 0.72380(4) 0.02085(14) Uani 1 1 d . . . . .
S3 S 0.68952(7) 0.47359(5) 0.58815(4) 0.02058(14) Uani 1 1 d . . . . .
N1 N 0.8373(2) 0.29077(18) 0.76954(13) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.7537(2) 0.33249(17) 0.87141(13) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.9521(2) 0.34745(18) 0.64831(13) 0.0229(5) Uani 1 1 d . . . . .
N4 N 1.0382(2) 0.4674(2) 0.60337(13) 0.0245(5) Uani 1 1 d . . . . .
N5 N 0.7448(2) 0.28697(18) 0.65944(13) 0.0225(5) Uani 1 1 d . . . . .
N6 N 0.5732(3) 0.32998(19) 0.60066(14) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.7275(3) 0.3407(2) 0.80520(16) 0.0211(6) Uani 1 1 d . . . . .
C2 C 0.9334(3) 0.2519(2) 0.81496(17) 0.0245(6) Uani 1 1 d . . . . .
H2 H 1.020740 0.213692 0.803566 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8824(3) 0.2772(2) 0.87761(17) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.926337 0.260420 0.918451 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6600(3) 0.3721(2) 0.92810(16) 0.0273(6) Uani 1 1 d . . . . .
H4A H 0.628917 0.441036 0.914055 0.041 Uiso 1 1 calc R U . . .
H4B H 0.704400 0.357387 0.970372 0.041 Uiso 1 1 calc R U . . .
H4C H 0.583706 0.344673 0.938005 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9557(3) 0.4336(2) 0.65722(16) 0.0224(6) Uani 1 1 d . . . . .
C6 C 1.0343(3) 0.3279(2) 0.58682(17) 0.0284(7) Uani 1 1 d . . . . .
H6 H 1.050429 0.272308 0.567401 0.034 Uiso 1 1 calc R U . . .
C7 C 1.0872(3) 0.4017(3) 0.55951(17) 0.0294(7) Uani 1 1 d . . . . .
H7 H 1.147370 0.407414 0.517541 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0731(3) 0.5572(2) 0.59427(17) 0.0282(7) Uani 1 1 d . . . . .
H8A H 1.118217 0.571455 0.546595 0.042 Uiso 1 1 calc R U . . .
H8B H 1.132651 0.552184 0.628533 0.042 Uiso 1 1 calc R U . . .
H8C H 0.991791 0.608041 0.601602 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6709(3) 0.3597(2) 0.61761(15) 0.0215(6) Uani 1 1 d . . . . .
C10 C 0.6914(3) 0.2106(2) 0.66887(17) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.723177 0.150145 0.696538 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5864(3) 0.2368(2) 0.63198(18) 0.0292(7) Uani 1 1 d . . . . .
H11 H 0.531870 0.198107 0.628384 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4781(3) 0.3846(3) 0.55171(19) 0.0318(7) Uani 1 1 d . . . . .
H12A H 0.435936 0.447324 0.564207 0.048 Uiso 1 1 calc R U . . .
H12B H 0.409685 0.351411 0.554264 0.048 Uiso 1 1 calc R U . . .
H12C H 0.524996 0.391684 0.503801 0.048 Uiso 1 1 calc R U . . .
B1 B 0.8713(3) 0.2782(3) 0.69178(18) 0.0248(7) Uani 1 1 d D . . . .
H1 H 0.936(3) 0.2026(19) 0.693(2) 0.030 Uiso 1 1 d D U . . .
S7 S 0.68968(7) 0.61224(5) 0.83333(4) 0.02293(15) Uani 1 1 d . . . . .
S8 S 0.75241(12) 0.97832(6) 0.79484(5) 0.0443(2) Uani 1 1 d . . . . .
S9 S 1.05302(7) 0.71016(5) 0.94978(4) 0.02275(15) Uani 1 1 d . . . . .
N13 N 0.6124(2) 0.77447(17) 0.88970(13) 0.0201(5) Uani 1 1 d . . . . .
N14 N 0.4469(2) 0.73495(19) 0.86238(14) 0.0241(5) Uani 1 1 d . . . . .
N15 N 0.7426(2) 0.86770(18) 0.92594(14) 0.0227(5) Uani 1 1 d . . . . .
N16 N 0.7248(3) 1.0155(2) 0.92755(17) 0.0346(7) Uani 1 1 d . . . . .
N17 N 0.7982(2) 0.69220(17) 0.96379(13) 0.0196(5) Uani 1 1 d . . . . .
N18 N 0.9192(2) 0.59314(18) 1.04192(14) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.5821(3) 0.7095(2) 0.86142(15) 0.0203(6) Uani 1 1 d . . . . .
C26 C 0.4947(3) 0.8401(2) 0.90794(18) 0.0286(7) Uani 1 1 d . . . . .
H26 H 0.487215 0.892948 0.929022 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3925(3) 0.8164(3) 0.89078(19) 0.0326(7) Uani 1 1 d . . . . .
H27 H 0.300816 0.849418 0.897017 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3740(3) 0.6859(3) 0.83435(19) 0.0334(8) Uani 1 1 d . . . . .
H28A H 0.385761 0.701490 0.782907 0.050 Uiso 1 1 calc R U . . .
H28B H 0.278982 0.705637 0.852024 0.050 Uiso 1 1 calc R U . . .
H28C H 0.407871 0.617327 0.849208 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7397(3) 0.9522(2) 0.88424(19) 0.0280(7) Uani 1 1 d . . . . .
C30 C 0.7303(3) 0.8786(2) 0.99528(18) 0.0287(7) Uani 1 1 d . . . . .
H30 H 0.729475 0.829839 1.035307 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7199(3) 0.9696(2) 0.99629(19) 0.0331(7) Uani 1 1 d . . . . .
H31 H 0.710889 0.997087 1.036684 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7124(6) 1.1160(3) 0.9047(3) 0.0630(14) Uani 1 1 d . . . . .
H32A H 0.742226 1.140255 0.939727 0.095 Uiso 1 1 calc R U . . .
H32B H 0.618986 1.149359 0.899613 0.095 Uiso 1 1 calc R U . . .
H32C H 0.767647 1.126483 0.859468 0.095 Uiso 1 1 calc R U . . .
C33 C 0.9210(3) 0.66466(19) 0.98554(15) 0.0188(5) Uani 1 1 d . . . . .
C34 C 0.7203(3) 0.6376(2) 1.00724(17) 0.0285(7) Uani 1 1 d . . . . .
H34 H 0.630032 0.642285 1.003674 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7942(3) 0.5766(2) 1.05560(18) 0.0311(7) Uani 1 1 d . . . . .
H35 H 0.765697 0.530855 1.092157 0.037 Uiso 1 1 calc R U . . .
C36 C 1.0301(3) 0.5418(2) 1.08174(17) 0.0267(6) Uani 1 1 d . . . . .
H36A H 1.113100 0.553539 1.054955 0.040 Uiso 1 1 calc R U . . .
H36B H 1.036748 0.473733 1.090256 0.040 Uiso 1 1 calc R U . . .
H36C H 1.014932 0.563421 1.126793 0.040 Uiso 1 1 calc R U . . .
S4 S 0.35975(7) 0.56508(5) 0.67526(5) 0.02881(17) Uani 1 1 d . . . . .
S5 S 0.70742(7) 0.69306(6) 0.57729(4) 0.02896(17) Uani 1 1 d . . . . .
S6 S 0.13900(9) 0.78424(6) 0.51495(4) 0.03398(18) Uani 1 1 d . . . . .
N7 N 0.2696(2) 0.76064(18) 0.65917(13) 0.0211(5) Uani 1 1 d . . . . .
N8 N 0.1478(2) 0.68453(18) 0.73891(13) 0.0210(5) Uani 1 1 d . . . . .
N9 N 0.4800(3) 0.81422(19) 0.63311(14) 0.0257(5) Uani 1 1 d . . . . .
N10 N 0.6653(2) 0.81133(18) 0.66976(14) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.2586(3) 0.6732(2) 0.69061(15) 0.0208(6) Uani 1 1 d . . . . .
C14 C 0.1648(3) 0.8268(2) 0.68869(17) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.148673 0.893728 0.676046 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0900(3) 0.7802(2) 0.73824(16) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.012300 0.807655 0.767215 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0985(3) 0.6091(2) 0.78601(17) 0.0289(7) Uani 1 1 d . . . . .
H16A H 0.164450 0.548129 0.782967 0.043 Uiso 1 1 calc R U . . .
H16B H 0.014510 0.607569 0.772400 0.043 Uiso 1 1 calc R U . . .
H16C H 0.083209 0.620647 0.834360 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6146(3) 0.7756(2) 0.62700(16) 0.0233(6) Uani 1 1 d . . . . .
C18 C 0.4499(3) 0.8755(3) 0.6810(2) 0.0335(7) Uani 1 1 d . . . . .
H18 H 0.363311 0.912541 0.695303 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5635(3) 0.8740(2) 0.70371(18) 0.0302(7) Uani 1 1 d . . . . .
H19 H 0.571939 0.909108 0.736634 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8057(3) 0.7846(2) 0.68172(18) 0.0288(7) Uani 1 1 d . . . . .
H20A H 0.861787 0.795078 0.636736 0.043 Uiso 1 1 calc R U . . .
H20B H 0.831783 0.717535 0.703320 0.043 Uiso 1 1 calc R U . . .
H20C H 0.817263 0.823394 0.713089 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2163(3) 0.8701(2) 0.50762(17) 0.0296(7) Uani 1 1 d . . . . .
N11 N 0.3115(3) 0.8712(2) 0.54589(16) 0.0364(7) Uani 1 1 d . . . . .
C22 C 0.3395(5) 0.9600(4) 0.5257(3) 0.0594(14) Uani 1 1 d . . . . .
H22 H 0.401084 0.979727 0.544750 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2655(6) 1.0119(4) 0.4756(3) 0.0661(15) Uani 1 1 d . . . . .
H23 H 0.263623 1.075078 0.452850 0.079 Uiso 1 1 calc R U . . .
N12 N 0.1912(4) 0.9551(3) 0.46299(18) 0.0460(8) Uani 1 1 d . . . . .
C24 C 0.0958(4) 0.9859(3) 0.4120(2) 0.0452(9) Uani 1 1 d . . . . .
H24A H 0.143877 0.991297 0.364293 0.068 Uiso 1 1 calc R U . . .
H24B H 0.035506 1.047656 0.418857 0.068 Uiso 1 1 calc R U . . .
H24C H 0.044006 0.939433 0.418508 0.068 Uiso 1 1 calc R U . . .
B2 B 0.3783(4) 0.7848(3) 0.59929(19) 0.0281(8) Uani 1 1 d D . . . .
H2A H 0.430(4) 0.721(2) 0.575(2) 0.034 Uiso 1 1 d D U . . .
B3 B 0.7547(3) 0.7735(2) 0.90164(17) 0.0190(6) Uani 1 1 d D . . . .
H3A H 0.828(3) 0.763(2) 0.8525(15) 0.023 Uiso 1 1 d D U . . .
O1 O 0.0657(3) -0.0642(2) 0.9506(2) 0.0660(10) Uani 1 1 d . . . . .
H1A H 0.064602 -0.082618 0.994424 0.099 Uiso 0.6667 1 d R U P . .
H1B H 0.036842 -0.103228 0.936774 0.099 Uiso 0.6667 1 d R U P . .
H1C H 0.014732 -0.011098 0.942894 0.099 Uiso 0.6667 1 d R U P . .
O2 O 0.0452(5) 0.0126(3) 0.8053(3) 0.0890(13) Uani 1 1 d . . . . .
H2B H 0.011650 0.006610 0.771030 0.134 Uiso 1 1 d R U . . .
H2C H 0.048110 -0.038090 0.834850 0.134 Uiso 1 1 d R U . . .
O3 O 0.1824(6) 0.0611(4) 0.6725(4) 0.108(2) Uani 0.8 1 d D . P . .
H3B H 0.226(11) 0.092(8) 0.687(6) 0.162 Uiso 0.8 1 d D U P . .
H3C H 0.137(11) 0.041(8) 0.710(3) 0.162 Uiso 0.8 1 d D U P . .
O4 O 0.3588(10) 0.1612(6) 0.5880(5) 0.095(2) Uani 0.6 1 d D . P . .
H4D H 0.335(14) 0.119(8) 0.620(5) 0.142 Uiso 0.6 1 d D U P . .
H4E H 0.318(14) 0.166(10) 0.554(5) 0.142 Uiso 0.6 1 d D U P . .
O41 O 0.2160(8) 0.2612(7) 0.8565(4) 0.102(3) Uani 0.6 1 d D U P A 1
C41 C 0.2784(9) 0.2443(7) 0.8002(5) 0.076(3) Uiso 0.6 1 d D U P A 1
C42 C 0.3458(15) 0.1426(9) 0.7875(9) 0.113(5) Uiso 0.6 1 d D U P A 1
H42A H 0.299937 0.098864 0.819968 0.170 Uiso 0.6 1 calc R U P A 1
H42B H 0.439422 0.125239 0.795466 0.170 Uiso 0.6 1 calc R U P A 1
H42C H 0.340818 0.138713 0.738974 0.170 Uiso 0.6 1 calc R U P A 1
C43 C 0.2663(9) 0.3165(6) 0.7366(5) 0.059(2) Uiso 0.6 1 d D U P A 1
H43A H 0.187079 0.368735 0.744350 0.088 Uiso 0.6 1 calc R U P A 1
H43B H 0.257933 0.288615 0.697504 0.088 Uiso 0.6 1 calc R U P A 1
H43C H 0.345837 0.340577 0.725161 0.088 Uiso 0.6 1 calc R U P A 1
O41' O 0.2582(11) 0.2226(14) 0.6993(7) 0.134(6) Uani 0.4 1 d D U P B 2
C41' C 0.2958(11) 0.2304(9) 0.7513(6) 0.064(3) Uiso 0.4 1 d D U P B 2
C42' C 0.3941(18) 0.1639(12) 0.8032(10) 0.092(5) Uiso 0.4 1 d D U P B 2
H42D H 0.350317 0.118717 0.835277 0.139 Uiso 0.4 1 calc R U P B 2
H42E H 0.419388 0.202092 0.830349 0.139 Uiso 0.4 1 calc R U P B 2
H42F H 0.474021 0.129353 0.776485 0.139 Uiso 0.4 1 calc R U P B 2
C43' C 0.261(2) 0.3204(12) 0.7801(11) 0.100(6) Uiso 0.4 1 d D U P B 2
H43D H 0.275381 0.372295 0.742155 0.151 Uiso 0.4 1 calc R U P B 2
H43E H 0.316751 0.312707 0.816600 0.151 Uiso 0.4 1 calc R U P B 2
H43F H 0.166593 0.334909 0.800349 0.151 Uiso 0.4 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
Sb1 S1 2.6023(7) . ?
Sb1 S2 2.6301(7) . ?
Sb1 S3 2.5462(7) . ?
Sb1 S4 2.8727(7) . ?
Sb1 S5 2.9245(8) . ?
S1 C1 1.734(3) . ?
S2 C5 1.724(3) . ?
S3 C9 1.735(3) . ?
N1 C1 1.351(4) . ?
N1 C2 1.387(4) . ?
N1 B1 1.546(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.381(4) . ?
N2 C4 1.456(4) . ?
N3 C5 1.353(4) . ?
N3 C6 1.388(4) . ?
N3 B1 1.550(4) . ?
N4 C5 1.351(4) . ?
N4 C7 1.376(4) . ?
N4 C8 1.463(4) . ?
N5 C9 1.348(4) . ?
N5 C10 1.381(4) . ?
N5 B1 1.544(4) . ?
N6 C9 1.355(4) . ?
N6 C11 1.375(4) . ?
N6 C12 1.460(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(5) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.348(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.352(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 H1 1.14(2) . ?
S7 C25 1.697(3) . ?
S8 C29 1.704(4) . ?
S9 C33 1.701(3) . ?
N13 C25 1.359(4) . ?
N13 C26 1.386(4) . ?
N13 B3 1.559(4) . ?
N14 C25 1.364(4) . ?
N14 C27 1.381(4) . ?
N14 C28 1.451(4) . ?
N15 C29 1.344(4) . ?
N15 C30 1.387(4) . ?
N15 B3 1.551(4) . ?
N16 C29 1.368(4) . ?
N16 C31 1.374(5) . ?
N16 C32 1.449(5) . ?
N17 C33 1.360(4) . ?
N17 C34 1.382(4) . ?
N17 B3 1.554(4) . ?
N18 C33 1.364(4) . ?
N18 C35 1.383(4) . ?
N18 C36 1.456(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.347(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.341(5) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.350(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S4 C13 1.716(3) . ?
S5 C17 1.709(3) . ?
S6 C21 1.684(4) . ?
N7 C13 1.349(4) . ?
N7 C14 1.387(4) . ?
N7 B2 1.549(4) . ?
N8 C13 1.361(4) . ?
N8 C15 1.383(4) . ?
N8 C16 1.456(4) . ?
N9 C17 1.364(4) . ?
N9 C18 1.390(4) . ?
N9 B2 1.569(4) . ?
N10 C17 1.346(4) . ?
N10 C19 1.381(4) . ?
N10 C20 1.469(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.344(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.349(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N11 1.367(4) . ?
C21 N12 1.364(5) . ?
N11 C22 1.405(5) . ?
N11 B2 1.554(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.333(6) . ?
C23 H23 0.9500 . ?
C23 N12 1.400(6) . ?
N12 C24 1.459(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B2 H2A 1.12(2) . ?
B3 H3A 1.13(2) . ?
O1 H1A 0.8434 . ?
O1 H1B 0.8452 . ?
O1 H1C 0.8209 . ?
O2 H2B 0.8487 . ?
O2 H2C 0.8462 . ?
O3 H3B 0.86(2) . ?
O3 H3C 0.84(2) . ?
O4 H4D 0.85(2) . ?
O4 H4E 0.84(2) . ?
O41 C41 1.219(11) . ?
C41 C42 1.537(14) . ?
C41 C43 1.461(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O41' C41' 1.202(13) . ?
C41' C42' 1.564(16) . ?
C41' C43' 1.498(15) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 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
S1 Sb1 S2 89.57(2) . . ?
S1 Sb1 S4 75.51(2) . . ?
S1 Sb1 S5 165.53(2) . . ?
S2 Sb1 S4 163.88(2) . . ?
S2 Sb1 S5 89.08(2) . . ?
S3 Sb1 S1 91.54(2) . . ?
S3 Sb1 S2 91.20(2) . . ?
S3 Sb1 S4 83.28(2) . . ?
S3 Sb1 S5 74.09(2) . . ?
S4 Sb1 S5 103.83(2) . . ?
C1 S1 Sb1 103.99(10) . . ?
C5 S2 Sb1 102.93(10) . . ?
C9 S3 Sb1 106.57(10) . . ?
C1 N1 C2 107.7(3) . . ?
C1 N1 B1 132.1(3) . . ?
C2 N1 B1 120.0(3) . . ?
C1 N2 C3 109.1(2) . . ?
C1 N2 C4 125.7(3) . . ?
C3 N2 C4 125.2(3) . . ?
C5 N3 C6 107.6(3) . . ?
C5 N3 B1 131.1(3) . . ?
C6 N3 B1 121.3(3) . . ?
C5 N4 C7 108.4(3) . . ?
C5 N4 C8 125.9(3) . . ?
C7 N4 C8 125.7(3) . . ?
C9 N5 C10 107.8(3) . . ?
C9 N5 B1 131.1(3) . . ?
C10 N5 B1 121.0(3) . . ?
C9 N6 C11 108.7(3) . . ?
C9 N6 C12 125.7(3) . . ?
C11 N6 C12 125.4(3) . . ?
N1 C1 S1 128.9(2) . . ?
N1 C1 N2 107.7(3) . . ?
N2 C1 S1 123.4(2) . . ?
N1 C2 H2 125.7 . . ?
C3 C2 N1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 129.0(2) . . ?
N4 C5 S2 122.6(2) . . ?
N4 C5 N3 108.4(3) . . ?
N3 C6 H6 126.1 . . ?
C7 C6 N3 107.9(3) . . ?
C7 C6 H6 126.1 . . ?
N4 C7 H7 126.1 . . ?
C6 C7 N4 107.7(3) . . ?
C6 C7 H7 126.1 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 S3 128.7(2) . . ?
N5 C9 N6 108.2(3) . . ?
N6 C9 S3 123.1(2) . . ?
N5 C10 H10 125.9 . . ?
C11 C10 N5 108.3(3) . . ?
C11 C10 H10 125.9 . . ?
N6 C11 H11 126.5 . . ?
C10 C11 N6 107.1(3) . . ?
C10 C11 H11 126.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 B1 N3 111.4(3) . . ?
N1 B1 H1 105.3(19) . . ?
N3 B1 H1 109(2) . . ?
N5 B1 N1 111.3(2) . . ?
N5 B1 N3 112.0(3) . . ?
N5 B1 H1 107.5(19) . . ?
C25 N13 C26 108.2(2) . . ?
C25 N13 B3 125.9(2) . . ?
C26 N13 B3 125.9(3) . . ?
C25 N14 C27 109.5(3) . . ?
C25 N14 C28 124.6(3) . . ?
C27 N14 C28 125.9(3) . . ?
C29 N15 C30 108.6(3) . . ?
C29 N15 B3 126.3(3) . . ?
C30 N15 B3 125.1(3) . . ?
C29 N16 C31 109.6(3) . . ?
C29 N16 C32 125.3(4) . . ?
C31 N16 C32 125.1(3) . . ?
C33 N17 C34 108.5(2) . . ?
C33 N17 B3 124.8(2) . . ?
C34 N17 B3 126.8(2) . . ?
C33 N18 C35 109.0(2) . . ?
C33 N18 C36 126.0(3) . . ?
C35 N18 C36 124.9(3) . . ?
N13 C25 S7 127.0(2) . . ?
N13 C25 N14 106.9(2) . . ?
N14 C25 S7 126.0(2) . . ?
N13 C26 H26 125.7 . . ?
C27 C26 N13 108.6(3) . . ?
C27 C26 H26 125.7 . . ?
N14 C27 H27 126.6 . . ?
C26 C27 N14 106.8(3) . . ?
C26 C27 H27 126.6 . . ?
N14 C28 H28A 109.5 . . ?
N14 C28 H28B 109.5 . . ?
N14 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C29 S8 128.0(2) . . ?
N15 C29 N16 106.7(3) . . ?
N16 C29 S8 125.4(3) . . ?
N15 C30 H30 125.7 . . ?
C31 C30 N15 108.5(3) . . ?
C31 C30 H30 125.7 . . ?
N16 C31 H31 126.7 . . ?
C30 C31 N16 106.7(3) . . ?
C30 C31 H31 126.7 . . ?
N16 C32 H32A 109.5 . . ?
N16 C32 H32B 109.5 . . ?
N16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N17 C33 S9 126.9(2) . . ?
N17 C33 N18 107.1(2) . . ?
N18 C33 S9 126.0(2) . . ?
N17 C34 H34 125.8 . . ?
C35 C34 N17 108.3(3) . . ?
C35 C34 H34 125.8 . . ?
N18 C35 H35 126.4 . . ?
C34 C35 N18 107.1(3) . . ?
C34 C35 H35 126.4 . . ?
N18 C36 H36A 109.5 . . ?
N18 C36 H36B 109.5 . . ?
N18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 S4 Sb1 108.28(10) . . ?
C17 S5 Sb1 84.93(10) . . ?
C13 N7 C14 108.4(2) . . ?
C13 N7 B2 126.6(3) . . ?
C14 N7 B2 125.0(3) . . ?
C13 N8 C15 109.3(2) . . ?
C13 N8 C16 126.2(3) . . ?
C15 N8 C16 124.5(3) . . ?
C17 N9 C18 107.0(3) . . ?
C17 N9 B2 125.7(3) . . ?
C18 N9 B2 126.9(3) . . ?
C17 N10 C19 109.5(3) . . ?
C17 N10 C20 125.7(3) . . ?
C19 N10 C20 124.8(3) . . ?
N7 C13 S4 128.9(2) . . ?
N7 C13 N8 107.1(3) . . ?
N8 C13 S4 124.0(2) . . ?
N7 C14 H14 125.8 . . ?
C15 C14 N7 108.4(3) . . ?
C15 C14 H14 125.8 . . ?
N8 C15 H15 126.6 . . ?
C14 C15 N8 106.8(3) . . ?
C14 C15 H15 126.6 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 S5 127.8(2) . . ?
N10 C17 S5 124.1(2) . . ?
N10 C17 N9 108.0(3) . . ?
N9 C18 H18 125.5 . . ?
C19 C18 N9 109.0(3) . . ?
C19 C18 H18 125.5 . . ?
N10 C19 H19 126.7 . . ?
C18 C19 N10 106.5(3) . . ?
C18 C19 H19 126.7 . . ?
N10 C20 H20A 109.5 . . ?
N10 C20 H20B 109.5 . . ?
N10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 S6 127.9(3) . . ?
N12 C21 S6 125.8(3) . . ?
N12 C21 N11 106.2(3) . . ?
C21 N11 C22 108.3(3) . . ?
C21 N11 B2 123.7(3) . . ?
C22 N11 B2 128.0(3) . . ?
N11 C22 H22 125.6 . . ?
C23 C22 N11 108.9(4) . . ?
C23 C22 H22 125.6 . . ?
C22 C23 H23 126.8 . . ?
C22 C23 N12 106.4(4) . . ?
N12 C23 H23 126.8 . . ?
C21 N12 C23 110.1(3) . . ?
C21 N12 C24 125.8(3) . . ?
C23 N12 C24 124.0(3) . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 B2 N9 107.3(3) . . ?
N7 B2 N11 108.6(3) . . ?
N7 B2 H2A 110(2) . . ?
N9 B2 H2A 110(2) . . ?
N11 B2 N9 108.5(3) . . ?
N11 B2 H2A 113(2) . . ?
N13 B3 H3A 111.2(18) . . ?
N15 B3 N13 107.3(2) . . ?
N15 B3 N17 106.8(2) . . ?
N15 B3 H3A 112.7(18) . . ?
N17 B3 N13 107.9(2) . . ?
N17 B3 H3A 110.7(18) . . ?
H1A O1 H1B 105.0 . . ?
H1A O1 H1C 109.2 . . ?
H1B O1 H1C 109.5 . . ?
H2B O2 H2C 105.8 . . ?
H3B O3 H3C 103(3) . . ?
H4D O4 H4E 106(3) . . ?
O41 C41 C42 122.1(11) . . ?
O41 C41 C43 121.4(10) . . ?
C43 C41 C42 114.9(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O41' C41' C42' 134.9(15) . . ?
O41' C41' C43' 124.6(15) . . ?
C43' C41' C42' 100.3(12) . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41' C43' H43D 109.5 . . ?
C41' C43' H43E 109.5 . . ?
C41' C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 S9 0.95 2.78 3.636(3) 150.6 2_767 yes
C4 H4A S7 0.98 2.89 3.746(3) 147.1 . yes
C7 H7 S5 0.95 2.63 3.423(3) 140.7 2_766 yes
C8 H8B S4 0.98 2.79 3.713(3) 156.6 1_655 yes
C8 H8C S5 0.98 2.98 3.842(3) 147.0 . yes
C10 H10 S8 0.95 2.83 3.762(3) 166.0 1_545 yes
C11 H11 O4 0.95 2.37 3.257(9) 155.9 . yes
C12 H12A S4 0.98 2.96 3.820(4) 147.2 . yes
C27 H27 O1 0.95 2.59 3.513(4) 163.3 1_565 yes
C28 H28B S9 0.98 2.77 3.691(3) 156.2 1_455 yes
C30 H30 O41 0.95 2.33 3.229(9) 157.7 2_667 yes
C14 H14 O3 0.95 2.62 3.513(7) 156.7 1_565 yes
C16 H16A S4 0.98 2.70 3.190(3) 111.4 . yes
C16 H16B S2 0.98 2.94 3.791(3) 146.0 1_455 yes
C16 H16C S9 0.98 2.81 3.749(4) 161.5 1_455 yes
C18 H18 O3 0.95 2.49 3.335(6) 148.3 1_565 yes
C19 H19 S8 0.95 2.92 3.743(4) 146.2 . yes
C20 H20C S8 0.98 2.96 3.890(4) 158.8 . yes
C24 H24C S6 0.98 2.72 3.207(4) 111.1 . yes
O1 H1B S9 0.85 2.71 3.429(3) 143.7 1_445 yes
O1 H1C O1 0.82 2.49 2.917(7) 113.4 2_557 yes
O2 H2B S8 0.85 2.83 3.332(5) 119.2 1_445 yes
O2 H2C O1 0.85 2.26 2.859(7) 128.3 . yes
O3 H3B O41' 0.86(2) 2.15(7) 2.938(18) 152(12) . yes
O3 H3C O2 0.84(2) 1.97(3) 2.800(8) 168(10) . yes
O4 H4D O3 0.85(2) 2.06(8) 2.812(11) 148(13) . yes

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 S1 C1 N1 -73.7(3) . . . . ?
Sb1 S1 C1 N2 107.1(2) . . . . ?
Sb1 S2 C5 N3 -74.2(3) . . . . ?
Sb1 S2 C5 N4 106.2(2) . . . . ?
Sb1 S3 C9 N5 -69.7(3) . . . . ?
Sb1 S3 C9 N6 110.1(2) . . . . ?
Sb1 S4 C13 N7 57.1(3) . . . . ?
Sb1 S4 C13 N8 -123.5(2) . . . . ?
Sb1 S5 C17 N9 -82.4(3) . . . . ?
Sb1 S5 C17 N10 95.1(2) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N3 C6 C7 N4 -0.2(4) . . . . ?
N5 C10 C11 N6 -1.0(4) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N1 B1 N3 96.3(4) . . . . ?
C1 N1 B1 N5 -29.5(5) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C2 N1 C1 S1 -179.8(2) . . . . ?
C2 N1 C1 N2 -0.5(3) . . . . ?
C2 N1 B1 N3 -78.4(3) . . . . ?
C2 N1 B1 N5 155.8(3) . . . . ?
C3 N2 C1 S1 179.8(2) . . . . ?
C3 N2 C1 N1 0.5(3) . . . . ?
C4 N2 C1 S1 2.1(4) . . . . ?
C4 N2 C1 N1 -177.2(3) . . . . ?
C4 N2 C3 C2 177.5(3) . . . . ?
C5 N3 C6 C7 0.4(3) . . . . ?
C5 N3 B1 N1 -27.4(4) . . . . ?
C5 N3 B1 N5 98.1(4) . . . . ?
C5 N4 C7 C6 0.0(3) . . . . ?
C6 N3 C5 S2 179.9(2) . . . . ?
C6 N3 C5 N4 -0.4(3) . . . . ?
C6 N3 B1 N1 155.9(3) . . . . ?
C6 N3 B1 N5 -78.6(3) . . . . ?
C7 N4 C5 S2 180.0(2) . . . . ?
C7 N4 C5 N3 0.3(3) . . . . ?
C8 N4 C5 S2 1.8(4) . . . . ?
C8 N4 C5 N3 -178.0(3) . . . . ?
C8 N4 C7 C6 178.2(3) . . . . ?
C9 N5 C10 C11 0.8(3) . . . . ?
C9 N5 B1 N1 100.3(4) . . . . ?
C9 N5 B1 N3 -25.1(4) . . . . ?
C9 N6 C11 C10 0.9(4) . . . . ?
C10 N5 C9 S3 179.6(2) . . . . ?
C10 N5 C9 N6 -0.3(3) . . . . ?
C10 N5 B1 N1 -82.8(3) . . . . ?
C10 N5 B1 N3 151.7(3) . . . . ?
C11 N6 C9 S3 179.8(2) . . . . ?
C11 N6 C9 N5 -0.4(3) . . . . ?
C12 N6 C9 S3 5.4(4) . . . . ?
C12 N6 C9 N5 -174.8(3) . . . . ?
C12 N6 C11 C10 175.3(3) . . . . ?
B1 N1 C1 S1 5.0(5) . . . . ?
B1 N1 C1 N2 -175.8(3) . . . . ?
B1 N1 C2 C3 176.3(3) . . . . ?
B1 N3 C5 S2 2.9(5) . . . . ?
B1 N3 C5 N4 -177.4(3) . . . . ?
B1 N3 C6 C7 177.8(3) . . . . ?
B1 N5 C9 S3 -3.2(5) . . . . ?
B1 N5 C9 N6 176.9(3) . . . . ?
B1 N5 C10 C11 -176.7(3) . . . . ?
N13 C26 C27 N14 0.6(4) . . . . ?
N15 C30 C31 N16 0.4(4) . . . . ?
N17 C34 C35 N18 -0.2(4) . . . . ?
C25 N13 C26 C27 -0.4(4) . . . . ?
C25 N13 B3 N15 172.9(3) . . . . ?
C25 N13 B3 N17 -72.3(3) . . . . ?
C25 N14 C27 C26 -0.7(4) . . . . ?
C26 N13 C25 S7 -177.6(2) . . . . ?
C26 N13 C25 N14 -0.1(3) . . . . ?
C26 N13 B3 N15 -9.1(4) . . . . ?
C26 N13 B3 N17 105.7(3) . . . . ?
C27 N14 C25 S7 178.1(2) . . . . ?
C27 N14 C25 N13 0.5(3) . . . . ?
C28 N14 C25 S7 -4.8(5) . . . . ?
C28 N14 C25 N13 177.6(3) . . . . ?
C28 N14 C27 C26 -177.8(3) . . . . ?
C29 N15 C30 C31 0.0(4) . . . . ?
C29 N15 B3 N13 -81.9(3) . . . . ?
C29 N15 B3 N17 162.5(3) . . . . ?
C29 N16 C31 C30 -0.6(4) . . . . ?
C30 N15 C29 S8 179.4(3) . . . . ?
C30 N15 C29 N16 -0.4(4) . . . . ?
C30 N15 B3 N13 96.7(3) . . . . ?
C30 N15 B3 N17 -18.8(4) . . . . ?
C31 N16 C29 S8 -179.1(3) . . . . ?
C31 N16 C29 N15 0.6(4) . . . . ?
C32 N16 C29 S8 2.4(5) . . . . ?
C32 N16 C29 N15 -177.8(4) . . . . ?
C32 N16 C31 C30 177.8(4) . . . . ?
C33 N17 C34 C35 0.0(4) . . . . ?
C33 N17 B3 N13 174.2(2) . . . . ?
C33 N17 B3 N15 -70.7(3) . . . . ?
C33 N18 C35 C34 0.4(4) . . . . ?
C34 N17 C33 S9 -179.7(2) . . . . ?
C34 N17 C33 N18 0.3(3) . . . . ?
C34 N17 B3 N13 -7.7(4) . . . . ?
C34 N17 B3 N15 107.5(3) . . . . ?
C35 N18 C33 S9 179.5(2) . . . . ?
C35 N18 C33 N17 -0.4(3) . . . . ?
C36 N18 C33 S9 -0.5(4) . . . . ?
C36 N18 C33 N17 179.5(3) . . . . ?
C36 N18 C35 C34 -179.5(3) . . . . ?
S6 C21 N11 C22 -175.3(3) . . . . ?
S6 C21 N11 B2 7.4(5) . . . . ?
S6 C21 N12 C23 174.7(4) . . . . ?
S6 C21 N12 C24 -2.0(6) . . . . ?
N7 C14 C15 N8 -0.7(3) . . . . ?
N9 C18 C19 N10 0.1(4) . . . . ?
C13 N7 C14 C15 0.2(3) . . . . ?
C13 N7 B2 N9 -103.2(3) . . . . ?
C13 N7 B2 N11 139.8(3) . . . . ?
C13 N8 C15 C14 0.9(3) . . . . ?
C14 N7 C13 S4 179.9(2) . . . . ?
C14 N7 C13 N8 0.4(3) . . . . ?
C14 N7 B2 N9 78.0(4) . . . . ?
C14 N7 B2 N11 -39.0(4) . . . . ?
C15 N8 C13 S4 179.6(2) . . . . ?
C15 N8 C13 N7 -0.8(3) . . . . ?
C16 N8 C13 S4 1.5(4) . . . . ?
C16 N8 C13 N7 -178.9(3) . . . . ?
C16 N8 C15 C14 179.1(3) . . . . ?
C17 N9 C18 C19 -0.3(4) . . . . ?
C17 N9 B2 N7 126.1(3) . . . . ?
C17 N9 B2 N11 -116.8(3) . . . . ?
C17 N10 C19 C18 0.2(4) . . . . ?
C18 N9 C17 S5 178.2(3) . . . . ?
C18 N9 C17 N10 0.3(3) . . . . ?
C18 N9 B2 N7 -45.8(4) . . . . ?
C18 N9 B2 N11 71.3(4) . . . . ?
C19 N10 C17 S5 -178.2(2) . . . . ?
C19 N10 C17 N9 -0.3(3) . . . . ?
C20 N10 C17 S5 -1.2(4) . . . . ?
C20 N10 C17 N9 176.7(3) . . . . ?
C20 N10 C19 C18 -176.9(3) . . . . ?
C21 N11 C22 C23 -1.0(6) . . . . ?
C21 N11 B2 N7 -63.0(4) . . . . ?
C21 N11 B2 N9 -179.2(3) . . . . ?
N11 C21 N12 C23 -3.1(5) . . . . ?
N11 C21 N12 C24 -179.8(4) . . . . ?
N11 C22 C23 N12 -0.9(7) . . . . ?
C22 N11 B2 N7 120.2(4) . . . . ?
C22 N11 B2 N9 3.9(5) . . . . ?
C22 C23 N12 C21 2.5(6) . . . . ?
C22 C23 N12 C24 179.3(5) . . . . ?
N12 C21 N11 C22 2.5(4) . . . . ?
N12 C21 N11 B2 -174.9(3) . . . . ?
B2 N7 C13 S4 0.9(4) . . . . ?
B2 N7 C13 N8 -178.6(3) . . . . ?
B2 N7 C14 C15 179.2(3) . . . . ?
B2 N9 C17 S5 5.0(5) . . . . ?
B2 N9 C17 N10 -172.9(3) . . . . ?
B2 N9 C18 C19 172.9(3) . . . . ?
B2 N11 C22 C23 176.2(4) . . . . ?
B3 N13 C25 S7 0.7(4) . . . . ?
B3 N13 C25 N14 178.2(3) . . . . ?
B3 N13 C26 C27 -178.7(3) . . . . ?
B3 N15 C29 S8 -1.8(5) . . . . ?
B3 N15 C29 N16 178.5(3) . . . . ?
B3 N15 C30 C31 -178.9(3) . . . . ?
B3 N17 C33 S9 -1.2(4) . . . . ?
B3 N17 C33 N18 178.7(3) . . . . ?
B3 N17 C34 C35 -178.4(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sbtmecl_(1)
_database_code_depnum_ccdc_archive 'CCDC 2388628'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Ireland
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 B4 Cl8 N24 S12 Sb4, 4(C H4 O)'
_chemical_formula_sum            'C52 H80 B4 Cl8 N24 O4 S12 Sb4'
_chemical_formula_weight         2303.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H15N6O2Cl2S3Sb
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'
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'
S S 0.3331 0.5567 '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'
Sb Sb -0.0562 5.8946 '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'

_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                   10.86977(5)
_cell_length_b                   26.79870(10)
_cell_length_c                   15.13528(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.6973(4)
_cell_angle_gamma                90
_cell_volume                     4399.66(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    65950
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.4350
_cell_measurement_theta_min      3.3550
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    14.993
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0309
0 -1 0 0.0309
-2 0 -1 0.0589
2 0 1 0.0769
0 -1 -1 0.0712
0 1 1 0.0583
-3 13 6 0.0357
0 -2 -1 0.0571
7 -3 2 0.0725

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -0.0000 0.0337 -0.0183 -0.0429
-0.0000 -1.0000 0.0000 -0.0337 0.0183 0.0429
-2.0000 0.0000 -1.0000 -0.0298 -0.2898 0.0998
2.0000 -0.0000 1.0000 0.0298 0.2898 -0.0998
0.0000 -1.0000 -1.0000 0.0380 -0.0082 0.1104
-0.0000 1.0000 1.0000 -0.0380 0.0082 -0.1104
-2.5500 12.9991 5.6964 -0.1000 -0.4223 -0.9009
0.0000 -2.0000 -1.0000 0.0043 0.0101 0.1533
6.7684 -3.0615 1.5510 0.1293 0.9882 -0.0827

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.555
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  16.00   1.00    0.50    --    0.00 -38.00   0.00   76
  2  ω    -55.00  13.00   1.00    0.50    --    0.00 -77.00 -30.00   68
  3  ω    -28.00   6.00   1.00    0.50    --    0.00 -38.00  90.00   34
  4  ω    -20.00  71.00   1.00    0.50    --    0.00  19.00-120.00   91
  5  ω    -21.00   8.00   1.00    0.50    --    0.00  57.00 -30.00   29
  6  ω     26.00  58.00   1.00    0.50    --    0.00  57.00 -30.00   32
  7  ω    -21.00   7.00   1.00    0.50    --    0.00  19.00 120.00   28
  8  ω    -61.00 -33.00   1.00    0.50    --    0.00 -38.00  90.00   28
  9  ω    -17.00  66.00   1.00    0.50    --    0.00  57.00 120.00   83
 10  ω    -80.00 -53.00   1.00    0.61    --  -80.25 -77.00 -90.00   27
 11  ω    -85.00 -59.00   1.00    0.61    --  -80.25 -56.00 -88.96   26
 12  ω    -81.00 -55.00   1.00    0.61    --  -80.25 -72.00 154.32   26
 13  ω    -82.00 -56.00   1.00    0.61    --  -80.25 -66.00-121.00   26
 14  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00-120.00   26
 15  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00 172.86   26
 16  ω    -82.00 -56.00   1.00    0.61    --  -80.25 -67.00 -37.30   26
 17  ω    -80.00 -54.00   1.00    0.61    --  -80.25 -73.00  86.85   26
 18  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -76.00 -45.83   26
 19  ω    -78.00 -53.00   1.00    0.61    --  -80.25 -76.00 -68.78   25
 20  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00  78.27   26
 21  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00-150.00   26
 22  ω    -80.00 -54.00   1.00    0.61    --  -80.25 -73.00-143.84   26
 23  ω   -143.00-118.00   1.00    0.61    --  -80.25-125.00-180.00   25
 24  ω    -81.00 -55.00   1.00    0.61    --  -80.25 -69.00 -76.05   26
 25  ω    -80.00 -54.00   1.00    0.61    --  -80.25 -75.00   3.99   26
 26  ω    -82.00 -55.00   1.00    0.61    --  -80.25 -70.00 121.81   27
 27  ω    -84.00 -58.00   1.00    0.61    --  -80.25 -59.00 -15.58   26
 28  ω    -89.00 -62.00   1.00    0.61    --  -80.25 -45.00  60.00   27
 29  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00  65.89   26
 30  ω    -82.00 -56.00   1.00    0.61    --  -80.25 -67.00 106.08   26
 31  ω    -79.00 -54.00   1.00    0.61    --  -80.25 -74.00 -85.59   25
 32  ω    -84.00 -58.00   1.00    0.61    --  -80.25 -59.00  33.05   26
 33  ω    -81.00 -55.00   1.00    0.61    --  -80.25 -69.00 -55.01   26
 34  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00  -8.59   26
 35  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00  30.00   26
 36  ω    -82.00 -55.00   1.00    0.61    --  -80.25 -69.00-174.34   27
 37  ω    -80.00 -55.00   1.00    0.61    --  -80.25 -70.00-119.37   25
 38  ω    -82.00 -56.00   1.00    0.61    --  -80.25 -67.00 125.88   26
 39  ω    -87.00 -51.00   1.00    0.61    --  -80.25 125.00  60.00   36
 40  ω    -86.00 -59.00   1.00    0.61    --  -80.25 -55.00 -31.09   27
 41  ω    -86.00 -60.00   1.00    0.61    --  -80.25 -54.00  -0.21   26
 42  ω    -78.00 -53.00   1.00    0.61    --  -80.25 -77.00 150.00   25
 43  ω    -79.00 -54.00   1.00    0.61    --  -80.25 -74.00 -32.22   25
 44  ω    -81.00 -55.00   1.00    0.61    --  -80.25 -69.00  90.81   26
 45  ω    -79.00 -53.00   1.00    0.61    --  -80.25 -77.00-180.00   26
 46  ω    -81.00 -54.00   1.00    0.61    --  -80.25 -73.00-174.24   27
 47  ω    -86.00 -60.00   1.00    0.61    --  -80.25 -52.00-175.37   26
 48  ω    -78.00 -53.00   1.00    0.61    --  -80.25 -77.00  48.35   25
 49  ω    -79.00 -54.00   1.00    0.61    --  -80.25 -74.00 112.50   25
 50  ω    -78.00 -53.00   1.00    0.61    --  -80.25 -77.00  13.61   25
 51  ω    -78.00 -53.00   1.00    0.61    --  -80.25 -76.00  82.50   25
 52  ω     72.00 154.00   1.00    0.61    --   99.06  77.00 -90.00   82
 53  ω     72.00 157.00   1.00    0.61    --   99.06  77.00 -30.00   85
 54  ω     33.00  82.00   1.00    0.61    --   99.06 -94.00-180.00   49
 55  ω     42.00 113.00   1.00    0.61    --   99.06-125.00  60.00   71
 56  ω     73.00 145.00   1.00    0.61    --   99.06  77.00  60.00   72
 57  ω     34.00  67.00   1.00    0.61    --   99.06 -61.00-180.00   33
 58  ω     38.00  91.00   1.00    0.61    --   99.06-125.00 -30.00   53
 59  ω     40.00  67.00   1.00    0.61    --   99.06 -61.00  30.00   27
 60  ω     35.00  68.00   1.00    0.61    --   99.06 -61.00 -30.00   33
 61  ω     73.00 150.00   1.00    0.61    --   99.06  77.00 150.00   77
 62  ω     36.00  62.00   1.00    0.61    --   99.06 -61.00  90.00   26
 63  ω     74.00 151.00   1.00    0.61    --   99.06  77.00 -60.00   77
 64  ω     74.00 167.00   1.00    0.61    --   99.06  77.00   0.00   93
 65  ω     73.00 165.00   1.00    0.61    --   99.06  72.00-118.69   92
 66  ω     44.00 111.00   1.00    0.61    --   99.06-125.00   0.00   67
 67  ω     74.00 101.00   1.00    0.61    --   99.06  76.00-104.86   27
 68  ω    115.00 155.00   1.00    0.61    --   99.06  77.00  30.00   40
 69  ω     72.00 109.00   1.00    0.61    --   99.06  77.00  30.00   37
 70  ω     52.00 123.00   1.00    0.61    --   99.06-139.00-160.15   71
 71  ω     57.00 113.00   1.00    0.61    --   99.06-125.00 -90.00   56
 72  ω    109.00 153.00   1.00    0.61    --   99.06  77.00-150.00   44
 73  ω     72.00 105.00   1.00    0.61    --   99.06  77.00-150.00   33
 74  ω     72.00 151.00   1.00    0.61    --   99.06  77.00  90.00   79
 75  ω     34.00  84.00   1.00    0.61    --   99.06 -94.00  90.00   50
 76  ω     73.00 166.00   1.00    0.61    --   99.06  77.00-180.00   93
 77  ω     31.00  57.00   1.00    0.61    --   99.06 -61.00-120.00   26
 78  ω     73.00 159.00   1.00    0.61    --   99.06  77.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507626000
_diffrn_orient_matrix_UB_12      0.0336762000
_diffrn_orient_matrix_UB_13      -0.0716778000
_diffrn_orient_matrix_UB_21      0.1316792000
_diffrn_orient_matrix_UB_22      -0.0182504000
_diffrn_orient_matrix_UB_23      0.0264508000
_diffrn_orient_matrix_UB_31      -0.0161388000
_diffrn_orient_matrix_UB_32      -0.0428814000
_diffrn_orient_matrix_UB_33      -0.0675233000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8701
_reflns_number_total             8952
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+3.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O26(0.88) H26(0.88) C26(0.88) H26A(0.88) H26B(0.88) H26C(0.88)
 O27(0.12) H27(0.12) C27(0.12) H27A(0.12) H27B(0.12) H27C(0.12)
 Fixed Uiso: H27(0.05)
3.a Everything fixed:
 H27
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C18(H18), C19(H19), C22(H22), C23(H23)
3.c Tetrahedral OH refined with riding coordinates:
 O25(H25), O26(H26)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.63241(2) 0.45351(2) 0.52984(2) 0.01151(4) Uani 1 1 d . . . . .
Cl1 Cl 0.64860(4) 0.54605(2) 0.42856(3) 0.01702(9) Uani 1 1 d . . . . .
Cl2 Cl 0.70680(4) 0.36344(2) 0.43579(3) 0.01872(9) Uani 1 1 d . . . . .
S1 S 0.57943(4) 0.51384(2) 0.65434(3) 0.01266(9) Uani 1 1 d . . . . .
S2 S 0.85406(4) 0.48110(2) 0.54092(3) 0.01426(9) Uani 1 1 d . . . . .
S3 S 0.67548(4) 0.38383(2) 0.64326(3) 0.01363(9) Uani 1 1 d . . . . .
N1 N 0.81550(14) 0.52470(6) 0.73287(11) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.74307(15) 0.59118(6) 0.66444(11) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.92131(15) 0.44093(6) 0.70649(11) 0.0165(3) Uani 1 1 d . . . . .
N4 N 1.00294(15) 0.40385(6) 0.59563(12) 0.0183(3) Uani 1 1 d . . . . .
N5 N 0.72380(15) 0.44413(6) 0.79131(10) 0.0158(3) Uani 1 1 d . . . . .
N6 N 0.54960(15) 0.40298(6) 0.78852(11) 0.0173(3) Uani 1 1 d . . . . .
B1 B 0.8435(2) 0.47167(8) 0.76966(15) 0.0176(4) Uani 1 1 d . . . . .
H1 H 0.900(2) 0.4755(9) 0.8336(16) 0.026 Uiso 1 1 d . U . . .
C1 C 0.71783(17) 0.54343(7) 0.68388(13) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.90296(19) 0.56212(8) 0.74278(14) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.981292 0.559231 0.774022 0.025 Uiso 1 1 calc R U . . .
C3 C 0.85882(19) 0.60325(8) 0.70091(14) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.899398 0.634510 0.697176 0.024 Uiso 1 1 calc R U . . .
C4 C 0.66264(19) 0.62565(7) 0.61205(14) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.674010 0.620719 0.548936 0.030 Uiso 1 1 calc R U . . .
H4B H 0.683770 0.660105 0.628557 0.030 Uiso 1 1 calc R U . . .
H4C H 0.576459 0.619124 0.623691 0.030 Uiso 1 1 calc R U . . .
C5 C 0.92580(17) 0.44059(7) 0.61730(14) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.99821(19) 0.40313(8) 0.73982(14) 0.0209(4) Uani 1 1 d . . . . .
H6 H 1.012595 0.394659 0.800553 0.025 Uiso 1 1 calc R U . . .
C7 C 1.04898(19) 0.38050(8) 0.67168(15) 0.0221(4) Uani 1 1 d . . . . .
H7 H 1.105808 0.353535 0.675368 0.026 Uiso 1 1 calc R U . . .
C8 C 1.03632(19) 0.39127(8) 0.50613(14) 0.0206(4) Uani 1 1 d . . . . .
H8A H 0.964546 0.395920 0.464345 0.031 Uiso 1 1 calc R U . . .
H8B H 1.063321 0.356410 0.504626 0.031 Uiso 1 1 calc R U . . .
H8C H 1.103429 0.413072 0.489499 0.031 Uiso 1 1 calc R U . . .
C9 C 0.65081(17) 0.41164(7) 0.74388(12) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.6642(2) 0.45621(8) 0.86711(13) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.693819 0.478474 0.912481 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5569(2) 0.43071(8) 0.86483(13) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.497402 0.431791 0.908105 0.025 Uiso 1 1 calc R U . . .
C12 C 0.44827(19) 0.36920(8) 0.76052(15) 0.0240(4) Uani 1 1 d . . . . .
H12A H 0.415826 0.378220 0.700740 0.036 Uiso 1 1 calc R U . . .
H12B H 0.382550 0.372037 0.801626 0.036 Uiso 1 1 calc R U . . .
H12C H 0.478743 0.334786 0.760508 0.036 Uiso 1 1 calc R U . . .
Sb2 Sb 0.77702(2) 0.28442(2) 0.29169(2) 0.01154(4) Uani 1 1 d . . . . .
Cl3 Cl 1.03088(4) 0.27072(2) 0.29559(3) 0.01795(9) Uani 1 1 d . . . . .
Cl4 Cl 0.68368(4) 0.18955(2) 0.34665(3) 0.01892(9) Uani 1 1 d . . . . .
S4 S 0.85299(4) 0.35612(2) 0.19715(3) 0.01501(9) Uani 1 1 d . . . . .
S5 S 0.54779(4) 0.31221(2) 0.25935(3) 0.01380(9) Uani 1 1 d . . . . .
S6 S 0.75864(4) 0.22810(2) 0.15662(3) 0.01338(9) Uani 1 1 d . . . . .
N7 N 0.63163(15) 0.37366(6) 0.10000(11) 0.0154(3) Uani 1 1 d . . . . .
N8 N 0.68281(16) 0.43053(6) 0.19954(11) 0.0178(3) Uani 1 1 d . . . . .
N9 N 0.52628(14) 0.28872(6) 0.08006(11) 0.0142(3) Uani 1 1 d . . . . .
N10 N 0.41396(14) 0.24308(6) 0.16289(11) 0.0154(3) Uani 1 1 d . . . . .
N11 N 0.74295(15) 0.30192(6) 0.02712(10) 0.0145(3) Uani 1 1 d . . . . .
N12 N 0.91461(15) 0.25947(7) 0.03482(11) 0.0186(3) Uani 1 1 d . . . . .
B2 B 0.6161(2) 0.32642(8) 0.04117(14) 0.0153(4) Uani 1 1 d . . . . .
H2A H 0.579(2) 0.3375(9) -0.0249(16) 0.023 Uiso 1 1 d . U . . .
C13 C 0.71795(18) 0.38700(7) 0.16378(13) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.53947(19) 0.40961(8) 0.09719(13) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.466651 0.409535 0.058947 0.023 Uiso 1 1 calc R U . . .
C15 C 0.57167(19) 0.44474(8) 0.15850(14) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.525995 0.473845 0.170948 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7500(2) 0.45834(8) 0.27027(15) 0.0229(4) Uani 1 1 d . . . . .
H16A H 0.813605 0.478875 0.245084 0.034 Uiso 1 1 calc R U . . .
H16B H 0.788810 0.434918 0.313264 0.034 Uiso 1 1 calc R U . . .
H16C H 0.692565 0.479898 0.299908 0.034 Uiso 1 1 calc R U . . .
C17 C 0.49663(17) 0.28075(7) 0.16434(13) 0.0140(4) Uani 1 1 d . . . . .
C18 C 0.46167(18) 0.25488(7) 0.02587(13) 0.0171(4) Uani 1 1 d . . . . .
H18 H 0.465801 0.252034 -0.036431 0.021 Uiso 1 1 calc R U . . .
C19 C 0.39166(18) 0.22657(8) 0.07688(13) 0.0189(4) Uani 1 1 d . . . . .
H19 H 0.337598 0.200385 0.057372 0.023 Uiso 1 1 calc R U . . .
C20 C 0.35313(19) 0.22446(8) 0.24001(14) 0.0208(4) Uani 1 1 d . . . . .
H20A H 0.280052 0.244786 0.249054 0.031 Uiso 1 1 calc R U . . .
H20B H 0.410339 0.226481 0.292647 0.031 Uiso 1 1 calc R U . . .
H20C H 0.328316 0.189663 0.229901 0.031 Uiso 1 1 calc R U . . .
C21 C 0.80500(17) 0.26492(7) 0.07087(12) 0.0149(4) Uani 1 1 d . . . . .
C22 C 0.81648(19) 0.31998(8) -0.03675(13) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.795683 0.346246 -0.077135 0.025 Uiso 1 1 calc R U . . .
C23 C 0.9231(2) 0.29388(9) -0.03199(14) 0.0236(4) Uani 1 1 d . . . . .
H23 H 0.990802 0.298416 -0.067845 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0089(2) 0.22227(9) 0.06133(15) 0.0258(5) Uani 1 1 d . . . . .
H24A H 0.971835 0.188915 0.059313 0.039 Uiso 1 1 calc R U . . .
H24B H 1.042287 0.229385 0.121701 0.039 Uiso 1 1 calc R U . . .
H24C H 1.075411 0.223662 0.020699 0.039 Uiso 1 1 calc R U . . .
O25 O 0.77428(19) 0.13425(8) 0.51516(14) 0.0509(5) Uani 1 1 d . . . . .
H25 H 0.752520 0.151359 0.470346 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7198(3) 0.15408(14) 0.5905(2) 0.0544(9) Uani 1 1 d . . . . .
H25A H 0.724526 0.190595 0.589289 0.082 Uiso 1 1 calc R U . . .
H25B H 0.764049 0.141583 0.644474 0.082 Uiso 1 1 calc R U . . .
H25C H 0.633242 0.143753 0.589664 0.082 Uiso 1 1 calc R U . . .
O26 O 0.7780(2) 0.03675(10) 0.47626(16) 0.0523(6) Uani 0.88 1 d . . P A 1
H26 H 0.770412 0.065089 0.499002 0.078 Uiso 0.88 1 calc R U P A 1
C26 C 0.6632(4) 0.02049(19) 0.4400(3) 0.0778(14) Uani 0.88 1 d . . P A 1
H26A H 0.649580 0.033347 0.379537 0.117 Uiso 0.88 1 calc R U P A 1
H26B H 0.598073 0.032806 0.476230 0.117 Uiso 0.88 1 calc R U P A 1
H26C H 0.661481 -0.016069 0.438840 0.117 Uiso 0.88 1 calc R U P A 1
O27 O 0.528(2) -0.0655(8) 0.4735(14) 0.069(6) Uiso 0.12 1 d . . P B 2
H27 H 0.459370 -0.050100 0.470710 0.050 Uiso 0.12 1 d . U P C 2
C27 C 0.612(2) -0.0405(9) 0.4223(16) 0.039(5) Uiso 0.12 1 d . . P B 2
H27A H 0.592677 -0.004771 0.421121 0.058 Uiso 0.12 1 calc R U P B 2
H27B H 0.605299 -0.053726 0.361834 0.058 Uiso 0.12 1 calc R U P B 2
H27C H 0.695588 -0.045628 0.448400 0.058 Uiso 0.12 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
Sb1 Cl1 2.9268(5) . ?
Sb1 Cl1 3.1582(5) 3_666 ?
Sb1 Cl2 2.9419(5) . ?
Sb1 S1 2.5761(4) . ?
Sb1 S2 2.5155(4) . ?
Sb1 S3 2.5590(4) . ?
Cl2 Sb2 3.1684(5) . ?
S1 C1 1.7335(19) . ?
S2 C5 1.734(2) . ?
S3 C9 1.7318(19) . ?
N1 B1 1.549(3) . ?
N1 C1 1.352(2) . ?
N1 C2 1.383(2) . ?
N2 C1 1.345(2) . ?
N2 C3 1.379(3) . ?
N2 C4 1.469(3) . ?
N3 B1 1.553(3) . ?
N3 C5 1.354(3) . ?
N3 C6 1.387(3) . ?
N4 C5 1.347(2) . ?
N4 C7 1.376(3) . ?
N4 C8 1.464(3) . ?
N5 B1 1.549(3) . ?
N5 C9 1.353(3) . ?
N5 C10 1.392(3) . ?
N6 C9 1.348(2) . ?
N6 C11 1.371(3) . ?
N6 C12 1.467(3) . ?
B1 H1 1.11(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.345(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.351(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Sb2 Cl3 2.7805(5) . ?
Sb2 Cl4 2.8800(5) . ?
Sb2 S4 2.5640(5) . ?
Sb2 S5 2.6165(4) . ?
Sb2 S6 2.5386(4) . ?
S4 C13 1.732(2) . ?
S5 C17 1.7276(19) . ?
S6 C21 1.731(2) . ?
N7 B2 1.551(3) . ?
N7 C13 1.350(3) . ?
N7 C14 1.389(2) . ?
N8 C13 1.351(2) . ?
N8 C15 1.376(3) . ?
N8 C16 1.461(3) . ?
N9 B2 1.547(3) . ?
N9 C17 1.353(2) . ?
N9 C18 1.384(2) . ?
N10 C17 1.351(2) . ?
N10 C19 1.381(3) . ?
N10 C20 1.466(2) . ?
N11 B2 1.554(3) . ?
N11 C21 1.349(3) . ?
N11 C22 1.381(2) . ?
N12 C21 1.350(2) . ?
N12 C23 1.376(3) . ?
N12 C24 1.467(3) . ?
B2 H2A 1.10(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.351(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.351(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O25 H25 0.8400 . ?
O25 C25 1.421(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O26 H26 0.8400 . ?
O26 C26 1.400(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O27 H27 0.8477 . ?
O27 C27 1.41(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl1 Sb1 Cl1 101.116(11) . 3_666 ?
Cl1 Sb1 Cl2 114.463(13) . . ?
Cl2 Sb1 Cl1 113.524(13) . 3_666 ?
S1 Sb1 Cl1 82.823(14) . . ?
S1 Sb1 Cl1 65.616(13) . 3_666 ?
S1 Sb1 Cl2 161.855(14) . . ?
S2 Sb1 Cl1 72.309(14) . . ?
S2 Sb1 Cl1 156.939(14) . 3_666 ?
S2 Sb1 Cl2 88.938(14) . . ?
S2 Sb1 S1 91.434(14) . . ?
S2 Sb1 S3 92.107(15) . . ?
S3 Sb1 Cl1 162.748(14) . . ?
S3 Sb1 Cl1 90.373(13) . 3_666 ?
S3 Sb1 Cl2 71.449(14) . . ?
S3 Sb1 S1 90.410(14) . . ?
Sb1 Cl1 Sb1 78.884(11) . 3_666 ?
Sb1 Cl2 Sb2 165.327(18) . . ?
C1 S1 Sb1 104.16(6) . . ?
C5 S2 Sb1 104.36(6) . . ?
C9 S3 Sb1 104.12(6) . . ?
C1 N1 B1 131.83(16) . . ?
C1 N1 C2 107.47(16) . . ?
C2 N1 B1 120.54(17) . . ?
C1 N2 C3 109.22(17) . . ?
C1 N2 C4 126.42(17) . . ?
C3 N2 C4 124.36(17) . . ?
C5 N3 B1 132.33(16) . . ?
C5 N3 C6 107.34(17) . . ?
C6 N3 B1 120.18(17) . . ?
C5 N4 C7 109.10(17) . . ?
C5 N4 C8 126.06(17) . . ?
C7 N4 C8 124.82(17) . . ?
C9 N5 B1 131.78(16) . . ?
C9 N5 C10 107.40(17) . . ?
C10 N5 B1 120.36(17) . . ?
C9 N6 C11 108.91(17) . . ?
C9 N6 C12 125.69(17) . . ?
C11 N6 C12 125.39(17) . . ?
N1 B1 N3 111.56(17) . . ?
N1 B1 H1 108.2(13) . . ?
N3 B1 H1 107.1(13) . . ?
N5 B1 N1 111.38(16) . . ?
N5 B1 N3 112.06(16) . . ?
N5 B1 H1 106.2(13) . . ?
N1 C1 S1 127.55(15) . . ?
N2 C1 S1 124.36(15) . . ?
N2 C1 N1 108.01(16) . . ?
N1 C2 H2 125.6 . . ?
C3 C2 N1 108.75(18) . . ?
C3 C2 H2 125.6 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.55(17) . . ?
C2 C3 H3 126.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 128.09(15) . . ?
N4 C5 S2 123.74(16) . . ?
N4 C5 N3 108.09(17) . . ?
N3 C6 H6 125.7 . . ?
C7 C6 N3 108.53(19) . . ?
C7 C6 H6 125.7 . . ?
N4 C7 H7 126.5 . . ?
C6 C7 N4 106.94(18) . . ?
C6 C7 H7 126.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 S3 128.68(15) . . ?
N6 C9 S3 122.98(15) . . ?
N6 C9 N5 108.34(17) . . ?
N5 C10 H10 126.0 . . ?
C11 C10 N5 107.96(18) . . ?
C11 C10 H10 126.0 . . ?
N6 C11 H11 126.3 . . ?
C10 C11 N6 107.37(18) . . ?
C10 C11 H11 126.3 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl3 Sb2 Cl2 110.879(13) . . ?
Cl3 Sb2 Cl4 104.179(14) . . ?
Cl4 Sb2 Cl2 106.630(13) . . ?
S4 Sb2 Cl2 89.075(13) . . ?
S4 Sb2 Cl3 75.871(14) . . ?
S4 Sb2 Cl4 162.732(14) . . ?
S4 Sb2 S5 91.111(14) . . ?
S5 Sb2 Cl2 70.716(13) . . ?
S5 Sb2 Cl3 166.748(15) . . ?
S5 Sb2 Cl4 87.496(14) . . ?
S6 Sb2 Cl2 160.350(14) . . ?
S6 Sb2 Cl3 88.001(14) . . ?
S6 Sb2 Cl4 72.352(14) . . ?
S6 Sb2 S4 90.435(15) . . ?
S6 Sb2 S5 89.656(14) . . ?
C13 S4 Sb2 102.91(6) . . ?
C17 S5 Sb2 105.57(6) . . ?
C21 S6 Sb2 104.67(6) . . ?
C13 N7 B2 132.18(16) . . ?
C13 N7 C14 107.74(16) . . ?
C14 N7 B2 119.83(16) . . ?
C13 N8 C15 108.70(17) . . ?
C13 N8 C16 126.38(17) . . ?
C15 N8 C16 124.92(17) . . ?
C17 N9 B2 131.02(16) . . ?
C17 N9 C18 108.23(16) . . ?
C18 N9 B2 120.74(16) . . ?
C17 N10 C19 109.32(16) . . ?
C17 N10 C20 125.12(16) . . ?
C19 N10 C20 125.49(17) . . ?
C21 N11 B2 131.56(16) . . ?
C21 N11 C22 107.91(16) . . ?
C22 N11 B2 120.43(16) . . ?
C21 N12 C23 109.10(17) . . ?
C21 N12 C24 125.59(18) . . ?
C23 N12 C24 125.30(17) . . ?
N7 B2 N11 111.03(16) . . ?
N7 B2 H2A 108.8(13) . . ?
N9 B2 N7 111.25(16) . . ?
N9 B2 N11 111.32(16) . . ?
N9 B2 H2A 108.6(13) . . ?
N11 B2 H2A 105.6(13) . . ?
N7 C13 S4 128.22(14) . . ?
N7 C13 N8 108.28(17) . . ?
N8 C13 S4 123.50(15) . . ?
N7 C14 H14 126.0 . . ?
C15 C14 N7 107.93(18) . . ?
C15 C14 H14 126.0 . . ?
N8 C15 H15 126.3 . . ?
C14 C15 N8 107.34(17) . . ?
C14 C15 H15 126.3 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 S5 128.64(15) . . ?
N10 C17 S5 123.80(15) . . ?
N10 C17 N9 107.54(16) . . ?
N9 C18 H18 125.9 . . ?
C19 C18 N9 108.20(17) . . ?
C19 C18 H18 125.9 . . ?
N10 C19 H19 126.6 . . ?
C18 C19 N10 106.70(17) . . ?
C18 C19 H19 126.6 . . ?
N10 C20 H20A 109.5 . . ?
N10 C20 H20B 109.5 . . ?
N10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 S6 128.80(14) . . ?
N11 C21 N12 107.92(17) . . ?
N12 C21 S6 123.27(15) . . ?
N11 C22 H22 125.8 . . ?
C23 C22 N11 108.33(18) . . ?
C23 C22 H22 125.8 . . ?
N12 C23 H23 126.6 . . ?
C22 C23 N12 106.75(18) . . ?
C22 C23 H23 126.6 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O25 H25 109.5 . . ?
O25 C25 H25A 109.5 . . ?
O25 C25 H25B 109.5 . . ?
O25 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O26 H26 109.5 . . ?
O26 C26 H26A 109.5 . . ?
O26 C26 H26B 109.5 . . ?
O26 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O27 H27 109.7 . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 S4 0.95 2.91 3.515(2) 122.5 3_766 yes
C3 H3 Cl3 0.95 2.65 3.583(2) 167.1 3_766 yes
C4 H4A Cl1 0.98 2.71 3.497(2) 137.9 . yes
C4 H4C S5 0.98 2.94 3.517(2) 118.5 3_666 yes
C6 H6 Cl4 0.95 2.98 3.525(2) 118.0 4_666 yes
C7 H7 Cl4 0.95 2.91 3.490(2) 120.3 4_666 yes
C7 H7 S6 0.95 2.77 3.712(2) 170.3 4_666 yes
C8 H8A Cl2 0.98 2.94 3.745(2) 140.3 . yes
C8 H8C S2 0.98 2.91 3.706(2) 138.5 3_766 yes
C10 H10 O26 0.95 2.30 3.238(3) 167.8 2_656 yes
C12 H12A Cl1 0.98 2.87 3.751(2) 149.3 3_666 yes
C12 H12B Cl4 0.98 2.84 3.596(2) 134.8 4_566 yes
C12 H12C Cl3 0.98 2.93 3.884(2) 166.2 4_566 yes
C14 H14 O25 0.95 2.45 3.282(3) 145.9 4_565 yes
C15 H15 S1 0.95 2.97 3.543(2) 120.3 3_666 yes
C16 H16B Cl2 0.98 2.85 3.622(2) 136.3 . yes
C16 H16C Cl1 0.98 2.70 3.580(2) 149.9 . yes
C18 H18 Cl3 0.95 2.75 3.677(2) 165.1 4_565 yes
C19 H19 Cl2 0.95 2.83 3.723(2) 157.5 4_565 yes
C20 H20A Cl3 0.98 2.93 3.859(2) 159.5 1_455 yes
C20 H20C S3 0.98 2.84 3.732(2) 151.4 4_565 yes
C23 H23 Cl4 0.95 2.55 3.502(2) 175.6 4_665 yes
C24 H24B Cl3 0.98 2.87 3.769(2) 153.6 . yes
O25 H25 Cl4 0.84 2.22 3.0573(19) 173.9 . yes
O26 H26 O25 0.84 1.87 2.679(4) 161.4 . yes

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 S1 C1 N1 -76.03(18) . . . . ?
Sb1 S1 C1 N2 107.50(16) . . . . ?
Sb1 S2 C5 N3 -76.30(18) . . . . ?
Sb1 S2 C5 N4 107.30(16) . . . . ?
Sb1 S3 C9 N5 -75.44(17) . . . . ?
Sb1 S3 C9 N6 104.91(15) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
N3 C6 C7 N4 -0.5(2) . . . . ?
N5 C10 C11 N6 0.1(2) . . . . ?
B1 N1 C1 S1 7.2(3) . . . . ?
B1 N1 C1 N2 -175.88(19) . . . . ?
B1 N1 C2 C3 176.44(18) . . . . ?
B1 N3 C5 S2 7.8(3) . . . . ?
B1 N3 C5 N4 -175.31(18) . . . . ?
B1 N3 C6 C7 176.32(17) . . . . ?
B1 N5 C9 S3 7.5(3) . . . . ?
B1 N5 C9 N6 -172.84(18) . . . . ?
B1 N5 C10 C11 173.58(17) . . . . ?
C1 N1 B1 N3 94.4(2) . . . . ?
C1 N1 B1 N5 -31.6(3) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C1 N2 C3 C2 -0.1(2) . . . . ?
C2 N1 B1 N3 -80.4(2) . . . . ?
C2 N1 B1 N5 153.52(17) . . . . ?
C2 N1 C1 S1 -177.44(15) . . . . ?
C2 N1 C1 N2 -0.5(2) . . . . ?
C3 N2 C1 S1 177.44(14) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C4 N2 C1 S1 -3.2(3) . . . . ?
C4 N2 C1 N1 179.73(17) . . . . ?
C4 N2 C3 C2 -179.48(18) . . . . ?
C5 N3 B1 N1 -32.4(3) . . . . ?
C5 N3 B1 N5 93.3(2) . . . . ?
C5 N3 C6 C7 0.4(2) . . . . ?
C5 N4 C7 C6 0.5(2) . . . . ?
C6 N3 B1 N1 152.86(17) . . . . ?
C6 N3 B1 N5 -81.5(2) . . . . ?
C6 N3 C5 S2 -176.88(15) . . . . ?
C6 N3 C5 N4 0.0(2) . . . . ?
C7 N4 C5 S2 176.71(15) . . . . ?
C7 N4 C5 N3 -0.3(2) . . . . ?
C8 N4 C5 S2 -1.6(3) . . . . ?
C8 N4 C5 N3 -178.60(17) . . . . ?
C8 N4 C7 C6 178.85(18) . . . . ?
C9 N5 B1 N1 95.1(2) . . . . ?
C9 N5 B1 N3 -30.7(3) . . . . ?
C9 N5 C10 C11 0.4(2) . . . . ?
C9 N6 C11 C10 -0.5(2) . . . . ?
C10 N5 B1 N1 -76.1(2) . . . . ?
C10 N5 B1 N3 158.10(17) . . . . ?
C10 N5 C9 S3 179.54(15) . . . . ?
C10 N5 C9 N6 -0.8(2) . . . . ?
C11 N6 C9 S3 -179.47(14) . . . . ?
C11 N6 C9 N5 0.8(2) . . . . ?
C12 N6 C9 S3 0.8(3) . . . . ?
C12 N6 C9 N5 -178.87(17) . . . . ?
C12 N6 C11 C10 179.14(18) . . . . ?
Sb2 S4 C13 N7 -77.04(18) . . . . ?
Sb2 S4 C13 N8 103.56(16) . . . . ?
Sb2 S5 C17 N9 -72.35(18) . . . . ?
Sb2 S5 C17 N10 109.37(15) . . . . ?
Sb2 S6 C21 N11 -75.44(18) . . . . ?
Sb2 S6 C21 N12 106.16(16) . . . . ?
N7 C14 C15 N8 -0.4(2) . . . . ?
N9 C18 C19 N10 -0.2(2) . . . . ?
N11 C22 C23 N12 0.3(2) . . . . ?
B2 N7 C13 S4 5.4(3) . . . . ?
B2 N7 C13 N8 -175.09(18) . . . . ?
B2 N7 C14 C15 175.82(17) . . . . ?
B2 N9 C17 S5 2.0(3) . . . . ?
B2 N9 C17 N10 -179.47(18) . . . . ?
B2 N9 C18 C19 179.50(17) . . . . ?
B2 N11 C21 S6 4.5(3) . . . . ?
B2 N11 C21 N12 -176.86(18) . . . . ?
B2 N11 C22 C23 176.93(18) . . . . ?
C13 N7 B2 N9 97.0(2) . . . . ?
C13 N7 B2 N11 -27.6(3) . . . . ?
C13 N7 C14 C15 0.8(2) . . . . ?
C13 N8 C15 C14 -0.2(2) . . . . ?
C14 N7 B2 N9 -76.6(2) . . . . ?
C14 N7 B2 N11 158.84(16) . . . . ?
C14 N7 C13 S4 179.59(15) . . . . ?
C14 N7 C13 N8 -0.9(2) . . . . ?
C15 N8 C13 S4 -179.78(14) . . . . ?
C15 N8 C13 N7 0.7(2) . . . . ?
C16 N8 C13 S4 0.0(3) . . . . ?
C16 N8 C13 N7 -179.55(18) . . . . ?
C16 N8 C15 C14 -179.95(18) . . . . ?
C17 N9 B2 N7 -27.0(3) . . . . ?
C17 N9 B2 N11 97.5(2) . . . . ?
C17 N9 C18 C19 0.6(2) . . . . ?
C17 N10 C19 C18 -0.2(2) . . . . ?
C18 N9 B2 N7 154.42(16) . . . . ?
C18 N9 B2 N11 -81.2(2) . . . . ?
C18 N9 C17 S5 -179.22(15) . . . . ?
C18 N9 C17 N10 -0.7(2) . . . . ?
C19 N10 C17 S5 179.18(14) . . . . ?
C19 N10 C17 N9 0.6(2) . . . . ?
C20 N10 C17 S5 2.0(3) . . . . ?
C20 N10 C17 N9 -176.62(17) . . . . ?
C20 N10 C19 C18 176.97(18) . . . . ?
C21 N11 B2 N7 93.9(2) . . . . ?
C21 N11 B2 N9 -30.6(3) . . . . ?
C21 N11 C22 C23 0.1(2) . . . . ?
C21 N12 C23 C22 -0.7(2) . . . . ?
C22 N11 B2 N7 -82.0(2) . . . . ?
C22 N11 B2 N9 153.48(17) . . . . ?
C22 N11 C21 S6 -179.16(15) . . . . ?
C22 N11 C21 N12 -0.6(2) . . . . ?
C23 N12 C21 S6 179.46(15) . . . . ?
C23 N12 C21 N11 0.8(2) . . . . ?
C24 N12 C21 S6 0.5(3) . . . . ?
C24 N12 C21 N11 -178.19(18) . . . . ?
C24 N12 C23 C22 178.29(19) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.773
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sbtfa_(3a)
_database_code_depnum_ccdc_archive 'CCDC 2388627'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Ireland
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H32 B2 N12 S6 Sb, C2 F3 O2, 0.25(C6 H12 O2), 1.6[C2HF3O2]'
_chemical_formula_sum            'C30.70 H36.60 B2 F7.80 N12 O5.70 S6 Sb'
_chemical_formula_weight         1148.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 B2 N12 O2 F3 S6 Sb '
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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.36050(10)
_cell_length_b                   17.2928(2)
_cell_length_c                   28.3074(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.2010(10)
_cell_angle_gamma                90
_cell_volume                     5070.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31961
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2730
_cell_measurement_theta_min      2.9960
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    7.327
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2310
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0132
-1 1 0 0.0536
-2 -11 2 0.0596
2 10 -2 0.0579
3 -10 1 0.0495
0 0 -1 0.0228
5 -5 2 0.0762

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0003 0.9999 0.0171 0.0515 -0.0039
-0.9996 1.0000 -0.0002 0.0850 -0.0204 0.1496
-1.7419 -10.7647 2.1179 0.6743 -0.1606 -0.7208
2.3700 10.4237 -2.1651 -0.7398 0.1764 0.6493
2.7274 -10.2234 1.2791 0.0836 -0.0189 -0.9963
-0.0000 0.0003 -0.9999 -0.0171 -0.0515 0.0039
4.9981 -5.0005 2.0010 -0.3907 0.2050 -0.7557

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.520
_diffrn_reflns_theta_min         4.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -15.00  23.00   1.00    0.50    --    0.00  38.00-180.00   38
  2  ω    -64.00  15.00   1.00    0.50    --    0.00 -38.00  90.00   79
  3  ω    -41.00  21.00   1.00    0.50    --    0.00 -57.00-150.00   62
  4  ω    -21.00  64.00   1.00    0.50    --    0.00  57.00-120.00   85
  5  ω    -15.00  66.00   1.00    0.50    --    0.00  38.00  60.00   81
  6  ω     38.00  66.00   1.00    0.50    --    0.00  38.00-180.00   28
  7  ω     -5.00  40.00   1.00    0.50    --    0.00  38.00 -30.00   45
  8  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -73.00-130.94   27
  9  ω    -82.00 -55.00   1.00    1.65    --  -80.25 -69.00  19.26   27
 10  ω    -85.00 -57.00   1.00    1.65    --  -80.25 -63.00 145.97   28
 11  ω    -82.00 -55.00   1.00    1.65    --  -80.25 -70.00-122.95   27
 12  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -77.00-150.00   27
 13  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -73.00-106.56   27
 14  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -77.00 120.00   27
 15  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -77.00  90.00   27
 16  ω   -144.00-107.00   1.00    1.65    --  -80.25-125.00 -30.00   37
 17  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -74.00  77.60   27
 18  ω    -81.00 -53.00   1.00    1.65    --  -80.25 -76.00-165.76   28
 19  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -76.00 -51.73   27
 20  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -77.00 -30.00   27
 21  ω    -82.00 -55.00   1.00    1.65    --  -80.25 -70.00  87.39   27
 22  ω    -82.00 -55.00   1.00    1.65    --  -80.25 -69.00 -21.93   27
 23  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -73.00 -89.24   27
 24  ω    -78.00 -53.00   1.00    1.65    --  -80.25 -77.00 -90.00   25
 25  ω    -82.00 -55.00   1.00    1.65    --  -80.25 -71.00 145.86   27
 26  ω    -83.00 -55.00   1.00    1.65    --  -80.25 -70.00-147.69   28
 27  ω    -78.00 -53.00   1.00    1.65    --  -80.25 -77.00 -60.00   25
 28  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -76.00 141.39   27
 29  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -77.00  18.14   27
 30  ω    -86.00 -38.00   1.00    1.65    --  -80.25 125.00-120.00   48
 31  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -76.00  44.90   27
 32  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -75.00  59.24   27
 33  ω    -84.00 -57.00   1.00    1.65    --  -80.25 -62.00 156.61   27
 34  ω    -80.00 -53.00   1.00    1.65    --  -80.25 -76.00 130.45   27
 35  ω    -79.00 -54.00   1.00    1.65    --  -80.25 -75.00 -18.55   25
 36  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -75.00   1.44   27
 37  ω    -87.00 -59.00   1.00    1.65    --  -80.25 -55.00-107.35   28
 38  ω    -85.00 -58.00   1.00    1.65    --  -80.25 -60.00 -73.55   27
 39  ω    -81.00 -54.00   1.00    1.65    --  -80.25 -77.00-180.00   27
 40  ω     50.00 113.00   1.00    1.65    --   99.06-125.00  30.00   63
 41  ω     41.00 113.00   1.00    1.65    --   99.06-125.00-150.00   72
 42  ω     74.00 164.00   1.00    1.65    --   99.06  77.00-150.00   90
 43  ω     36.00  72.00   1.00    1.65    --   99.06-125.00   0.00   36
 44  ω     72.00 147.00   1.00    1.65    --   99.06  77.00-120.00   75
 45  ω     40.00  68.00   1.00    1.65    --   99.06 -61.00-150.00   28
 46  ω     75.00 164.00   1.00    1.65    --   99.06  77.00 150.00   89
 47  ω     39.00  65.00   1.00    1.65    --   99.06 -61.00   0.00   26
 48  ω     72.00 165.00   1.00    1.65    --   99.06  77.00  60.00   93
 49  ω     72.00 159.00   1.00    1.65    --   99.06  77.00 120.00   87
 50  ω     44.00  71.00   1.00    1.65    --   99.06 -94.00  90.00   27
 51  ω     31.00  61.00   1.00    1.65    --   99.06 -61.00 120.00   30
 52  ω     73.00 154.00   1.00    1.65    --   99.06  77.00 -90.00   81
 53  ω     74.00 155.00   1.00    1.65    --   99.06  77.00 -30.00   81
 54  ω     72.00 152.00   1.00    1.65    --   99.06  77.00-180.00   80
 55  ω     35.00 106.00   1.00    1.65    --   99.06 -94.00-150.00   71
 56  ω     72.00 143.00   1.00    1.65    --   99.06  77.00  90.00   71
 57  ω     57.00  99.00   1.00    1.65    --   99.06-125.00 -30.00   42
 58  ω     72.00 162.00   1.00    1.65    --   99.06  77.00   0.00   90
 59  ω     43.00 112.00   1.00    1.65    --   99.06-125.00  90.00   69
 60  ω     44.00 113.00   1.00    1.65    --   99.06-125.00 150.00   69
 61  ω     72.00 168.00   1.00    1.65    --   99.06  77.00  30.00   96
 62  ω     72.00 152.00   1.00    1.65    --   99.06  77.00 -60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1242095000
_diffrn_orient_matrix_UB_12      -0.0391784000
_diffrn_orient_matrix_UB_13      0.0170984000
_diffrn_orient_matrix_UB_21      0.0391226000
_diffrn_orient_matrix_UB_22      0.0187280000
_diffrn_orient_matrix_UB_23      0.0515265000
_diffrn_orient_matrix_UB_31      -0.0717982000
_diffrn_orient_matrix_UB_32      0.0778209000
_diffrn_orient_matrix_UB_33      -0.0038300000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4787
_reflns_number_total             5151
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.075
_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)+(0.0520P)²+8.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
2. Restrained distances
 C22-F21 \\sim C22-F22 \\sim C22-F23
 with sigma of 0.02
 F21-F22 \\sim F21-F23 \\sim F22-F23
 with sigma of 0.02
3. Others
 Fixed Sof: C22(0.5) F21(0.5) F22(0.5) F23(0.5) C31(0.25) C32(0.25) H32A(0.25)
 H32B(0.25) H32C(0.25) C33(0.25) H33B(0.25) H33A(0.25) H33C(0.25) O31(0.25)
 Fixed X: C33(0.25)
 Fixed Y: C33(0.1706)
 Fixed Z: C33(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C32(H32A,H32B,H32C),
 C33(H33B,H33A,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.250000 0.250000 0.250000 0.01970(8) Uani 1 2 d S . P . .
B1 B 0.2227(2) 0.43450(15) 0.15601(9) 0.0241(5) Uani 1 1 d . . . . .
H1 H 0.217(3) 0.4837(17) 0.1323(10) 0.036 Uiso 1 1 d . U . . .
S1 S 0.05652(5) 0.35717(3) 0.25162(2) 0.02264(12) Uani 1 1 d . . . . .
S2 S 0.22326(6) 0.23189(4) 0.15426(2) 0.02899(13) Uani 1 1 d . . . . .
S3 S 0.43948(5) 0.35654(3) 0.24015(2) 0.02298(12) Uani 1 1 d . . . . .
N1 N 0.08663(17) 0.39666(10) 0.15726(6) 0.0220(4) Uani 1 1 d . . . . .
N2 N -0.08374(17) 0.32624(11) 0.17137(7) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.32372(17) 0.37763(11) 0.13591(6) 0.0231(4) Uani 1 1 d . . . . .
N4 N 0.44998(19) 0.28111(12) 0.11864(7) 0.0270(4) Uani 1 1 d . . . . .
N5 N 0.26592(17) 0.46626(10) 0.20495(7) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.33715(18) 0.48705(11) 0.27690(7) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.0213(2) 0.36038(12) 0.19184(8) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.0204(2) 0.38393(14) 0.11495(8) 0.0284(5) Uani 1 1 d . . . . .
H2 H 0.044966 0.402685 0.084899 0.034 Uiso 1 1 calc R U . . .
C3 C -0.0845(2) 0.34060(14) 0.12346(8) 0.0298(5) Uani 1 1 d . . . . .
H3 H -0.146976 0.323252 0.100824 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1776(2) 0.27818(15) 0.19486(9) 0.0307(5) Uani 1 1 d . . . . .
H4A H -0.263271 0.301863 0.191708 0.046 Uiso 1 1 calc R U . . .
H4B H -0.153647 0.273484 0.228417 0.046 Uiso 1 1 calc R U . . .
H4C H -0.179229 0.226743 0.180333 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3334(2) 0.29956(13) 0.13643(8) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.4373(2) 0.40736(14) 0.11774(8) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.456760 0.460578 0.113575 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5148(2) 0.34774(15) 0.10713(8) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.598396 0.350994 0.094139 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4999(3) 0.20282(16) 0.11381(10) 0.0376(6) Uani 1 1 d . . . . .
H8A H 0.442659 0.173128 0.092604 0.056 Uiso 1 1 calc R U . . .
H8B H 0.503930 0.177885 0.144891 0.056 Uiso 1 1 calc R U . . .
H8C H 0.586582 0.204787 0.100677 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3448(2) 0.43868(12) 0.23956(8) 0.0222(4) Uani 1 1 d . . . . .
C10 C 0.2079(2) 0.53276(13) 0.22167(9) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.147581 0.563986 0.204608 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2511(2) 0.54569(14) 0.26605(9) 0.0280(5) Uani 1 1 d . . . . .
H11 H 0.227180 0.587132 0.286074 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4115(2) 0.48022(15) 0.32085(9) 0.0319(5) Uani 1 1 d . . . . .
H12A H 0.503287 0.487743 0.314602 0.048 Uiso 1 1 calc R U . . .
H12B H 0.398427 0.428716 0.334377 0.048 Uiso 1 1 calc R U . . .
H12C H 0.382737 0.519611 0.343194 0.048 Uiso 1 1 calc R U . . .
O21 O 0.76624(19) 0.22668(12) 0.46085(6) 0.0356(4) Uani 1 1 d . . . . .
C21 C 0.750000 0.1953(2) 0.500000 0.0299(7) Uani 1 2 d S T P . .
C22 C 0.7799(5) 0.1080(3) 0.5002(3) 0.0370(18) Uani 0.5 1 d D . P A -1
F21 F 0.9084(4) 0.0954(3) 0.50400(14) 0.0659(11) Uani 0.5 1 d D . P A -1
F22 F 0.7448(12) 0.0727(9) 0.4614(3) 0.059(3) Uani 0.5 1 d D . P A -1
F23 F 0.7303(12) 0.0731(9) 0.5365(4) 0.071(4) Uani 0.5 1 d D . P A -1
C31 C 0.3671(12) 0.2024(7) 0.4949(4) 0.045(3) Uiso 0.25 1 d . . P B -4
C32 C 0.3839(17) 0.2847(10) 0.4825(6) 0.071(4) Uiso 0.25 1 d . . P B -4
H32A H 0.476125 0.296643 0.480785 0.107 Uiso 0.25 1 calc R U P B -4
H32B H 0.344609 0.317172 0.506662 0.107 Uiso 0.25 1 calc R U P B -4
H32C H 0.341929 0.295033 0.451758 0.107 Uiso 0.25 1 calc R U P B -4
C33 C 0.250000 0.170600 0.500000 0.064(3) Uiso 0.25 1 d S . P B -4
H33B H 0.259679 0.116034 0.508725 0.096 Uiso 0.25 1 calc R U P B -4
H33A H 0.200740 0.174570 0.470165 0.096 Uiso 0.25 1 calc R U P B -4
H33C H 0.204097 0.198011 0.524867 0.096 Uiso 0.25 1 calc R U P B -4
O31 O 0.4684(11) 0.1647(7) 0.4931(4) 0.068(3) Uiso 0.25 1 d . . P B -4


_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 S1 2.7310(5) 7 ?
Sb1 S1 2.7311(5) . ?
Sb1 S2 2.7365(6) . ?
Sb1 S2 2.7365(6) 7 ?
Sb1 S3 2.7108(5) . ?
Sb1 S3 2.7108(5) 7 ?
B1 H1 1.08(3) . ?
B1 N1 1.556(3) . ?
B1 N3 1.553(3) . ?
B1 N5 1.548(3) . ?
S1 C1 1.724(2) . ?
S2 C5 1.718(2) . ?
S3 C9 1.726(2) . ?
N1 C1 1.355(3) . ?
N1 C2 1.385(3) . ?
N2 C1 1.357(3) . ?
N2 C3 1.378(3) . ?
N2 C4 1.451(3) . ?
N3 C5 1.354(3) . ?
N3 C6 1.393(3) . ?
N4 C5 1.356(3) . ?
N4 C7 1.376(3) . ?
N4 C8 1.457(3) . ?
N5 C9 1.350(3) . ?
N5 C10 1.386(3) . ?
N6 C9 1.352(3) . ?
N6 C11 1.380(3) . ?
N6 C12 1.454(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.344(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.344(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O21 C21 1.249(2) . ?
C21 C22 1.541(6) . ?
C22 F21 1.351(6) . ?
C22 F22 1.304(9) . ?
C22 F23 1.306(10) . ?
C31 C32 1.48(2) . ?
C31 C33 1.343(13) . ?
C31 O31 1.237(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33C 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
S1 Sb1 S1 180.0 7 . ?
S1 Sb1 S2 92.013(17) 7 7 ?
S1 Sb1 S2 87.987(17) 7 . ?
S1 Sb1 S2 92.014(17) . . ?
S1 Sb1 S2 87.986(17) . 7 ?
S2 Sb1 S2 180.0 . 7 ?
S3 Sb1 S1 85.763(18) . 7 ?
S3 Sb1 S1 85.761(18) 7 . ?
S3 Sb1 S1 94.238(17) . . ?
S3 Sb1 S1 94.239(17) 7 7 ?
S3 Sb1 S2 91.973(17) 7 7 ?
S3 Sb1 S2 88.027(17) 7 . ?
S3 Sb1 S2 91.972(17) . . ?
S3 Sb1 S2 88.027(17) . 7 ?
S3 Sb1 S3 180.0 7 . ?
N1 B1 H1 107.8(15) . . ?
N3 B1 H1 107.4(15) . . ?
N3 B1 N1 111.11(18) . . ?
N5 B1 H1 106.7(16) . . ?
N5 B1 N1 111.97(18) . . ?
N5 B1 N3 111.61(18) . . ?
C1 S1 Sb1 98.38(7) . . ?
C5 S2 Sb1 99.15(8) . . ?
C9 S3 Sb1 98.49(7) . . ?
C1 N1 B1 132.67(18) . . ?
C1 N1 C2 107.77(19) . . ?
C2 N1 B1 118.67(19) . . ?
C1 N2 C3 109.24(19) . . ?
C1 N2 C4 126.3(2) . . ?
C3 N2 C4 124.3(2) . . ?
C5 N3 B1 132.69(19) . . ?
C5 N3 C6 107.99(19) . . ?
C6 N3 B1 118.87(19) . . ?
C5 N4 C7 109.5(2) . . ?
C5 N4 C8 125.0(2) . . ?
C7 N4 C8 125.5(2) . . ?
C9 N5 B1 133.13(18) . . ?
C9 N5 C10 107.81(19) . . ?
C10 N5 B1 118.74(19) . . ?
C9 N6 C11 109.20(19) . . ?
C9 N6 C12 125.46(19) . . ?
C11 N6 C12 125.3(2) . . ?
N1 C1 S1 128.68(17) . . ?
N1 C1 N2 107.52(19) . . ?
N2 C1 S1 123.79(17) . . ?
N1 C2 H2 125.6 . . ?
C3 C2 N1 108.7(2) . . ?
C3 C2 H2 125.6 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 129.26(17) . . ?
N3 C5 N4 107.28(19) . . ?
N4 C5 S2 123.45(18) . . ?
N3 C6 H6 125.9 . . ?
C7 C6 N3 108.2(2) . . ?
C7 C6 H6 125.9 . . ?
N4 C7 H7 126.5 . . ?
C6 C7 N4 107.0(2) . . ?
C6 C7 H7 126.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 S3 129.28(17) . . ?
N5 C9 N6 107.72(19) . . ?
N6 C9 S3 122.98(17) . . ?
N5 C10 H10 125.7 . . ?
C11 C10 N5 108.6(2) . . ?
C11 C10 H10 125.7 . . ?
N6 C11 H11 126.7 . . ?
C10 C11 N6 106.7(2) . . ?
C10 C11 H11 126.7 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O21 C21 O21 128.5(4) 2_656 . ?
O21 C21 C22 116.9(4) 2_656 . ?
O21 C21 C22 113.5(4) . . ?
F21 C22 C21 110.9(4) . . ?
F22 C22 C21 113.8(9) . . ?
F22 C22 F21 104.3(7) . . ?
F22 C22 F23 109.8(7) . . ?
F23 C22 C21 112.0(9) . . ?
F23 C22 F21 105.5(7) . . ?
C33 C31 C32 122.1(11) . . ?
O31 C31 C32 113.2(12) . . ?
O31 C31 C33 123.9(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33B C33 H33A 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33A C33 H33C 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 S1 C1 N1 -77.5(2) . . . . ?
Sb1 S1 C1 N2 103.99(18) . . . . ?
Sb1 S2 C5 N3 -75.0(2) . . . . ?
Sb1 S2 C5 N4 106.54(19) . . . . ?
Sb1 S3 C9 N5 -74.3(2) . . . . ?
Sb1 S3 C9 N6 104.34(17) . . . . ?
B1 N1 C1 S1 12.3(3) . . . . ?
B1 N1 C1 N2 -169.0(2) . . . . ?
B1 N1 C2 C3 170.7(2) . . . . ?
B1 N3 C5 S2 8.8(4) . . . . ?
B1 N3 C5 N4 -172.5(2) . . . . ?
B1 N3 C6 C7 173.7(2) . . . . ?
B1 N5 C9 S3 5.1(4) . . . . ?
B1 N5 C9 N6 -173.7(2) . . . . ?
B1 N5 C10 C11 174.48(19) . . . . ?
N1 B1 N3 C5 -29.5(3) . . . . ?
N1 B1 N3 C6 159.13(19) . . . . ?
N1 B1 N5 C9 99.7(3) . . . . ?
N1 B1 N5 C10 -72.9(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
N3 B1 N1 C1 96.5(3) . . . . ?
N3 B1 N1 C2 -71.1(2) . . . . ?
N3 B1 N5 C9 -25.6(3) . . . . ?
N3 B1 N5 C10 161.80(18) . . . . ?
N3 C6 C7 N4 -0.1(3) . . . . ?
N5 B1 N1 C1 -29.0(3) . . . . ?
N5 B1 N1 C2 163.33(19) . . . . ?
N5 B1 N3 C5 96.3(3) . . . . ?
N5 B1 N3 C6 -75.1(2) . . . . ?
N5 C10 C11 N6 0.3(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C2 N1 C1 S1 -179.02(17) . . . . ?
C2 N1 C1 N2 -0.3(2) . . . . ?
C3 N2 C1 S1 179.13(16) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C4 N2 C1 S1 -4.2(3) . . . . ?
C4 N2 C1 N1 177.0(2) . . . . ?
C4 N2 C3 C2 -177.0(2) . . . . ?
C5 N3 C6 C7 0.3(3) . . . . ?
C5 N4 C7 C6 -0.2(3) . . . . ?
C6 N3 C5 S2 -179.13(18) . . . . ?
C6 N3 C5 N4 -0.5(2) . . . . ?
C7 N4 C5 S2 179.20(17) . . . . ?
C7 N4 C5 N3 0.4(3) . . . . ?
C8 N4 C5 S2 -2.4(3) . . . . ?
C8 N4 C5 N3 178.8(2) . . . . ?
C8 N4 C7 C6 -178.6(2) . . . . ?
C9 N5 C10 C11 0.1(3) . . . . ?
C9 N6 C11 C10 -0.6(3) . . . . ?
C10 N5 C9 S3 178.30(17) . . . . ?
C10 N5 C9 N6 -0.5(2) . . . . ?
C11 N6 C9 S3 -178.20(16) . . . . ?
C11 N6 C9 N5 0.7(2) . . . . ?
C12 N6 C9 S3 4.0(3) . . . . ?
C12 N6 C9 N5 -177.1(2) . . . . ?
C12 N6 C11 C10 177.2(2) . . . . ?
O21 C21 C22 F21 79.7(6) . . . . ?
O21 C21 C22 F21 -89.3(6) 2_656 . . . ?
O21 C21 C22 F22 153.5(7) 2_656 . . . ?
O21 C21 C22 F22 -37.5(7) . . . . ?
O21 C21 C22 F23 28.2(8) 2_656 . . . ?
O21 C21 C22 F23 -162.7(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 344 electrons were found in a volume of 1030Å³ in 1 
void per unit cell. This is consistent with the presence of 1.6[C2HF3O2] per formula unit 
which accounts for 358 electrons per unit cell. 
;
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 -0.978 0.000 0.000 514.7 172.2 '3.2 C2HF3O2'
2 -0.762 0.500 0.500 514.7 172.2 '3.2 C2HF3O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sbpf6b_(4)
_database_code_depnum_ccdc_archive 'CCDC 2388625'
loop_
_audit_author_name
_audit_author_address
'Vickie McKee'
;Dublin City Univ and Univ Southern Denmark
Ireland
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H54 B3 N20 S10 Sb2, 3(F6 P), C3 H6 O, [+0.7(C3 H6 O)]'
_chemical_formula_sum            'C45.10 H64.20 B3 F18 N20 O1.70 P3 S10 Sb2'
_chemical_formula_weight         1945.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H30N12OB2S6PF6Sb
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.0046(9)
_cell_length_b                   14.8912(3)
_cell_length_c                   34.1458(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.476(4)
_cell_angle_gamma                90
_cell_volume                     14811.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16571
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      62.0070
_cell_measurement_theta_min      3.1930
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    9.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7779
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0289
-2 -1 0 0.0481
1 -1 1 0.0659
2 1 0 0.0403
17 0 5 0.0382
1 0 -1 0.0069
-1 0 1 0.0039

_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9907 0.9984 -1.0015 0.0090 0.0618 0.1189
-1.9929 -0.9971 -0.0084 -0.0315 -0.1358 0.0483
0.9907 -0.9984 1.0015 -0.0090 -0.0618 -0.1189
1.9929 0.9971 0.0084 0.0315 0.1358 -0.0483
16.5531 0.1516 4.8739 0.1033 0.4268 -0.8984
0.9992 -0.0001 -0.9978 -0.0442 0.0299 -0.0149
-0.9992 0.0001 0.9978 0.0442 -0.0299 0.0149

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46676
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        62.254
_diffrn_reflns_theta_max         62.254
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  63.00   1.00   12.50    --   -0.78  38.00-120.00   44
  2  ω    -63.00  12.00   1.00   12.50    --   -0.78 -38.00 -60.00   75
  3  ω    -16.00  66.00   1.00   12.50    --   -0.78  38.00 120.00   82
  4  ω     14.00 101.00   1.00   37.50    --   73.78 -77.00 -90.00   87
  5  ω     36.00 112.00   1.00   37.50    --   73.78-125.00  60.00   76
  6  ω     16.00  56.00   1.00   37.50    --   73.78 -57.00  30.00   40
  7  ω     34.00 112.00   1.00   37.50    --   73.78-125.00 -90.00   78
  8  ω     47.00 143.00   1.00   37.50    --   73.78  77.00  90.00   96
  9  ω    -68.00 -15.00   1.00   37.50    --  -75.34   0.00 150.00   53
 10  ω    -43.00 -10.00   1.00   37.50    --  -75.34  38.00   0.00   33
 11  ω    -43.00 -10.00   1.00   37.50    --  -75.34  38.00-180.00   33
 12  ω    -37.00 -12.00   1.00   37.50    --  -75.34  38.00 150.00   25
 13  ω    -98.00 -17.00   1.00   37.50    --  -75.34  77.00-180.00   81
 14  ω    -42.00 -15.00   1.00   37.50    --  -75.34  38.00 -30.00   27
 15  ω    -79.00  -3.00   1.00   37.50    --  -75.34   0.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055606000
_diffrn_orient_matrix_UB_12      0.0424061000
_diffrn_orient_matrix_UB_13      0.0387524000
_diffrn_orient_matrix_UB_21      0.0261401000
_diffrn_orient_matrix_UB_22      0.0839683000
_diffrn_orient_matrix_UB_23      -0.0038253000
_diffrn_orient_matrix_UB_31      -0.0456239000
_diffrn_orient_matrix_UB_32      0.0429656000
_diffrn_orient_matrix_UB_33      -0.0307217000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9671
_reflns_number_total             11519
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al. 2009), PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2015)'
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         11519
_refine_ls_number_restraints     1773
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+346.9066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All B(H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-H1 \\sim B2-H2 \\sim B3-H3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(P3) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, :
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P3', F13', F14', F15', F16', F17', F18'} sigma for 1-2: 0.02, 1-3: 0.04
{P3, F13, F14, F15, F16, F17, F18} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, F1, F2, F3, F4, F5, F6}
6. Others
 Sof(P3')=Sof(F13')=Sof(F14')=Sof(F15')=Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(1)
 Sof(P3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 B2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 N19(H19), C2(H2A), C3(H3A), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C19(H19A), C22(H22), C23(H23), C26(H26), C27(H27),
 C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C39(H39)
7.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.62211(2) 0.74121(3) 0.53833(2) 0.02446(14) Uani 1 1 d . . . . .
Sb2 Sb 0.64755(2) 0.78204(4) 0.66566(2) 0.02757(15) Uani 1 1 d . . . . .
B1 B 0.5154(3) 0.7316(7) 0.4151(3) 0.033(2) Uani 1 1 d D U . . .
H1 H 0.492(2) 0.729(6) 0.3844(12) 0.049 Uiso 1 1 d D U . . .
B2 B 0.5948(4) 0.8491(9) 0.7544(4) 0.048(2) Uani 1 1 d D U . . .
H2 H 0.580926 0.861862 0.775279 0.072 Uiso 1 1 calc DR U . . .
B3 B 0.7196(3) 0.6341(7) 0.6320(3) 0.0261(19) Uani 1 1 d D U . . .
H3 H 0.702(3) 0.693(3) 0.625(3) 0.039 Uiso 1 1 d D U . . .
S1 S 0.53356(7) 0.72320(14) 0.52282(7) 0.0282(5) Uani 1 1 d . U . . .
S2 S 0.60258(7) 0.86558(14) 0.48414(7) 0.0290(5) Uani 1 1 d . U . . .
S3 S 0.61399(7) 0.61935(14) 0.48234(7) 0.0315(5) Uani 1 1 d . U . . .
S4 S 0.56755(7) 0.84274(16) 0.64385(7) 0.0326(5) Uani 1 1 d . U . . .
S5 S 0.67961(7) 0.91308(16) 0.72190(7) 0.0365(5) Uani 1 1 d . U . . .
S6 S 0.64315(8) 0.67537(17) 0.72092(7) 0.0380(6) Uani 1 1 d . U . . .
S7 S 0.71163(7) 0.74033(14) 0.54373(7) 0.0285(5) Uani 1 1 d . U . . .
S8 S 0.61053(7) 0.61998(15) 0.61711(7) 0.0306(5) Uani 1 1 d . U . . .
S9 S 0.75958(7) 0.78866(16) 0.70966(8) 0.0382(5) Uani 1 1 d . U . . .
S10 S 0.62795(7) 0.91342(15) 0.58615(7) 0.0337(5) Uani 1 1 d . U . . .
N1 N 0.5003(2) 0.8000(4) 0.4412(2) 0.0291(15) Uani 1 1 d . U . . .
N2 N 0.4809(2) 0.8688(5) 0.4876(2) 0.0333(16) Uani 1 1 d . U . . .
N3 N 0.5606(2) 0.7581(5) 0.4117(2) 0.0338(16) Uani 1 1 d . U . . .
N4 N 0.6285(2) 0.8042(5) 0.4223(2) 0.0355(17) Uani 1 1 d . U . . .
N5 N 0.5196(2) 0.6357(5) 0.4344(2) 0.0318(16) Uani 1 1 d . U . . .
N6 N 0.5424(2) 0.5092(5) 0.4689(2) 0.0321(16) Uani 1 1 d . U . . .
N7 N 0.5617(2) 0.7851(6) 0.7189(2) 0.0446(19) Uani 1 1 d . U . . .
N8 N 0.5176(2) 0.7129(6) 0.6608(3) 0.0447(19) Uani 1 1 d . U . . .
N9 N 0.5999(2) 0.9393(6) 0.7343(2) 0.0442(18) Uani 1 1 d . U . . .
N10 N 0.6174(3) 1.0493(6) 0.7017(3) 0.0468(19) Uani 1 1 d . U . . .
N11 N 0.6417(3) 0.8032(6) 0.7792(2) 0.0449(19) Uani 1 1 d . U . . .
N12 N 0.7048(3) 0.7248(6) 0.8007(2) 0.0476(19) Uani 1 1 d . U . . .
N13 N 0.7167(2) 0.5861(4) 0.5903(2) 0.0275(15) Uani 1 1 d . U . . .
N14 N 0.7207(2) 0.5622(5) 0.5288(2) 0.0316(15) Uani 1 1 d . U . . .
N15 N 0.7016(2) 0.5699(5) 0.6567(2) 0.0306(16) Uani 1 1 d . U . . .
N16 N 0.6567(3) 0.4916(5) 0.6772(2) 0.0367(17) Uani 1 1 d . U . . .
N17 N 0.7720(2) 0.6514(5) 0.6605(2) 0.0286(15) Uani 1 1 d . U . . .
N18 N 0.8350(2) 0.7112(5) 0.7076(2) 0.0366(17) Uani 1 1 d . U . . .
N19 N 0.7222(2) 0.9235(5) 0.6256(2) 0.0358(17) Uani 1 1 d . U . . .
H19 H 0.725181 0.882900 0.645264 0.043 Uiso 1 1 calc R U . . .
N20 N 0.6928(3) 1.0134(5) 0.5720(2) 0.0373(17) Uani 1 1 d . U . . .
C1 C 0.5045(3) 0.7980(5) 0.4820(3) 0.0278(17) Uani 1 1 d . U . . .
C2 C 0.4752(3) 0.8755(6) 0.4214(3) 0.039(2) Uani 1 1 d . U . . .
H2A H 0.467993 0.894742 0.392767 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4629(3) 0.9168(6) 0.4501(3) 0.041(2) Uani 1 1 d . U . . .
H3A H 0.444936 0.969831 0.445221 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4719(3) 0.8849(6) 0.5258(3) 0.042(2) Uani 1 1 d . U . . .
H4A H 0.463328 0.947900 0.526405 0.063 Uiso 1 1 calc R U . . .
H4B H 0.499530 0.871350 0.551793 0.063 Uiso 1 1 calc R U . . .
H4C H 0.446674 0.846089 0.524770 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5963(3) 0.8087(6) 0.4380(3) 0.0287(17) Uani 1 1 d . U . . .
C6 C 0.5717(3) 0.7222(7) 0.3799(3) 0.046(2) Uani 1 1 d . U . . .
H6 H 0.553097 0.683147 0.357450 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6130(3) 0.7520(7) 0.3865(3) 0.047(2) Uani 1 1 d . U . . .
H7 H 0.629083 0.739064 0.369165 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6724(3) 0.8553(7) 0.4394(3) 0.040(2) Uani 1 1 d . U . . .
H8A H 0.695435 0.822561 0.433096 0.060 Uiso 1 1 calc R U . . .
H8B H 0.683202 0.862274 0.470626 0.060 Uiso 1 1 calc R U . . .
H8C H 0.667418 0.914630 0.425846 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5572(3) 0.5887(6) 0.4613(3) 0.0289(18) Uani 1 1 d . U . . .
C10 C 0.4816(3) 0.5829(6) 0.4262(3) 0.034(2) Uani 1 1 d . U . . .
H10 H 0.450834 0.599137 0.408546 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4951(3) 0.5048(6) 0.4472(3) 0.039(2) Uani 1 1 d . U . . .
H11 H 0.475943 0.456082 0.447235 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5721(3) 0.4377(6) 0.4955(3) 0.047(3) Uani 1 1 d . U . . .
H12A H 0.553366 0.392257 0.501408 0.071 Uiso 1 1 calc R U . . .
H12B H 0.594175 0.463120 0.522696 0.071 Uiso 1 1 calc R U . . .
H12C H 0.588769 0.409869 0.480150 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5484(3) 0.7806(7) 0.6754(3) 0.0351(19) Uani 1 1 d . U . . .
C14 C 0.5385(3) 0.7185(9) 0.7298(4) 0.062(3) Uani 1 1 d . U . . .
H14 H 0.541370 0.705646 0.758084 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5116(4) 0.6753(9) 0.6944(4) 0.063(3) Uani 1 1 d . U . . .
H15 H 0.491728 0.626678 0.692788 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4920(3) 0.6886(8) 0.6152(3) 0.050(3) Uani 1 1 d . U . . .
H16A H 0.465145 0.727808 0.602135 0.075 Uiso 1 1 calc R U . . .
H16B H 0.481890 0.625963 0.613088 0.075 Uiso 1 1 calc R U . . .
H16C H 0.511915 0.695875 0.600030 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6308(3) 0.9666(7) 0.7199(3) 0.039(2) Uani 1 1 d . U . . .
C18 C 0.5667(4) 1.0056(8) 0.7247(3) 0.056(2) Uani 1 1 d . U . . .
H18 H 0.540530 1.003159 0.731005 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5775(3) 1.0732(8) 0.7050(3) 0.053(2) Uani 1 1 d . U . . .
H19A H 0.560790 1.127547 0.695250 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6418(4) 1.1018(8) 0.6820(4) 0.062(3) Uani 1 1 d . U . . .
H20A H 0.649081 1.063614 0.662218 0.093 Uiso 1 1 calc R U . . .
H20B H 0.670342 1.125013 0.704396 0.093 Uiso 1 1 calc R U . . .
H20C H 0.622554 1.152056 0.665948 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6637(3) 0.7373(7) 0.7682(3) 0.041(2) Uani 1 1 d . U . . .
C22 C 0.6710(3) 0.8298(8) 0.8203(3) 0.052(3) Uani 1 1 d . U . . .
H22 H 0.664466 0.874671 0.836716 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7100(3) 0.7823(8) 0.8332(3) 0.055(3) Uani 1 1 d . U . . .
H23 H 0.736113 0.787763 0.859883 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7384(3) 0.6567(8) 0.8013(3) 0.053(3) Uani 1 1 d . U . . .
H24A H 0.725829 0.596584 0.801036 0.080 Uiso 1 1 calc R U . . .
H24B H 0.766847 0.664038 0.827300 0.080 Uiso 1 1 calc R U . . .
H24C H 0.744922 0.664064 0.775811 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7173(3) 0.6268(5) 0.5554(3) 0.0246(16) Uani 1 1 d . U . . .
C26 C 0.7190(3) 0.4938(6) 0.5847(3) 0.0339(19) Uani 1 1 d . U . . .
H26 H 0.718701 0.448561 0.604179 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7218(3) 0.4800(6) 0.5473(3) 0.037(2) Uani 1 1 d . U . . .
H27 H 0.724020 0.423381 0.535521 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7208(3) 0.5756(7) 0.4862(3) 0.042(2) Uani 1 1 d . U . . .
H28A H 0.692309 0.551592 0.463995 0.062 Uiso 1 1 calc R U . . .
H28B H 0.747122 0.544335 0.484899 0.062 Uiso 1 1 calc R U . . .
H28C H 0.722952 0.639951 0.481226 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6577(3) 0.5579(6) 0.6505(3) 0.0302(18) Uani 1 1 d . U . . .
C30 C 0.7280(3) 0.5105(6) 0.6890(3) 0.038(2) Uani 1 1 d . U . . .
H30 H 0.760474 0.505152 0.700353 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7005(3) 0.4625(6) 0.7014(3) 0.041(2) Uani 1 1 d . U . . .
H31 H 0.709581 0.416976 0.722777 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6155(3) 0.4588(7) 0.6817(3) 0.047(3) Uani 1 1 d . U . . .
H32A H 0.588782 0.494088 0.663201 0.070 Uiso 1 1 calc R U . . .
H32B H 0.619839 0.464877 0.711763 0.070 Uiso 1 1 calc R U . . .
H32C H 0.610489 0.395434 0.673264 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7889(3) 0.7162(6) 0.6912(3) 0.0321(19) Uani 1 1 d . U . . .
C34 C 0.8089(3) 0.6071(6) 0.6585(3) 0.037(2) Uani 1 1 d . U . . .
H34 H 0.807096 0.558609 0.639778 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8477(3) 0.6434(7) 0.6872(3) 0.040(2) Uani 1 1 d . U . . .
H35 H 0.878145 0.625907 0.692495 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8661(3) 0.7737(7) 0.7394(3) 0.054(3) Uani 1 1 d . U . . .
H36A H 0.862953 0.833516 0.726590 0.081 Uiso 1 1 calc R U . . .
H36B H 0.897827 0.752817 0.748674 0.081 Uiso 1 1 calc R U . . .
H36C H 0.858420 0.776460 0.764358 0.081 Uiso 1 1 calc R U . . .
C37 C 0.6812(3) 0.9505(6) 0.5945(3) 0.0323(18) Uani 1 1 d . U . . .
C38 C 0.7582(3) 0.9677(7) 0.6223(3) 0.044(2) Uani 1 1 d . U . . .
H38 H 0.789922 0.959846 0.640229 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7399(3) 1.0239(7) 0.5891(3) 0.043(2) Uani 1 1 d . U . . .
H39 H 0.756334 1.063973 0.578948 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6605(4) 1.0635(7) 0.5348(3) 0.048(3) Uani 1 1 d . U . . .
H40A H 0.656558 1.032168 0.508245 0.073 Uiso 1 1 calc R U . . .
H40B H 0.672552 1.123942 0.534669 0.073 Uiso 1 1 calc R U . . .
H40C H 0.630788 1.067861 0.536592 0.073 Uiso 1 1 calc R U . . .
P1 P 0.57485(9) 1.0533(2) 0.37353(9) 0.0502(7) Uani 1 1 d D U . . .
F1 F 0.5583(3) 0.9542(5) 0.3747(3) 0.108(3) Uani 1 1 d D U . . .
F2 F 0.5917(3) 1.1520(5) 0.3718(2) 0.086(2) Uani 1 1 d D U . . .
F3 F 0.6106(2) 1.0434(5) 0.4222(2) 0.086(2) Uani 1 1 d D U . . .
F4 F 0.5394(2) 1.0612(5) 0.3248(2) 0.0724(19) Uani 1 1 d D U . . .
F5 F 0.5380(3) 1.0886(6) 0.3887(3) 0.106(3) Uani 1 1 d D U . . .
F6 F 0.6124(2) 1.0176(6) 0.3589(2) 0.087(2) Uani 1 1 d D U . . .
P2 P 0.64373(8) 0.27946(16) 0.59811(9) 0.0412(6) Uani 1 1 d . U . . .
F7 F 0.65346(19) 0.1740(3) 0.60507(19) 0.0501(14) Uani 1 1 d . U . . .
F8 F 0.63439(18) 0.3852(3) 0.59180(19) 0.0518(15) Uani 1 1 d . U . . .
F9 F 0.60394(19) 0.2711(4) 0.6143(2) 0.0621(16) Uani 1 1 d . U . . .
F10 F 0.68384(19) 0.2877(4) 0.5819(2) 0.0574(15) Uani 1 1 d . U . . .
F11 F 0.67974(19) 0.2962(4) 0.64650(19) 0.0573(16) Uani 1 1 d . U . . .
F12 F 0.6076(2) 0.2617(4) 0.5500(2) 0.0635(17) Uani 1 1 d . U . . .
P3 P 0.88886(13) 1.0380(3) 0.6575(2) 0.0739(16) Uani 0.818(11) 1 d D U P A 1
F13 F 0.8797(4) 0.9354(6) 0.6645(4) 0.097(3) Uani 0.818(11) 1 d D U P A 1
F14 F 0.8991(3) 1.1385(6) 0.6507(4) 0.108(4) Uani 0.818(11) 1 d D U P A 1
F15 F 0.9316(3) 1.0384(9) 0.7038(4) 0.103(4) Uani 0.818(11) 1 d D U P A 1
F16 F 0.8475(3) 1.0367(8) 0.6121(3) 0.108(3) Uani 0.818(11) 1 d D U P A 1
F17 F 0.8552(3) 1.0658(8) 0.6785(4) 0.111(4) Uani 0.818(11) 1 d D U P A 1
F18 F 0.9247(3) 1.0059(8) 0.6400(4) 0.102(3) Uani 0.818(11) 1 d D U P A 1
P3' P 0.8889(9) 1.0199(18) 0.6665(9) 0.115(11) Uiso 0.182(11) 1 d D U P A 2
F13' F 0.9142(15) 0.927(2) 0.6803(14) 0.120(15) Uiso 0.182(11) 1 d D U P A 2
F14' F 0.8637(17) 1.113(2) 0.6535(14) 0.140(16) Uiso 0.182(11) 1 d D U P A 2
F15' F 0.9282(14) 1.067(3) 0.7068(12) 0.11(2) Uiso 0.182(11) 1 d D U P A 2
F16' F 0.8512(12) 0.974(3) 0.6254(10) 0.090(13) Uiso 0.182(11) 1 d D U P A 2
F17' F 0.8615(12) 0.999(3) 0.6944(11) 0.082(12) Uiso 0.182(11) 1 d D U P A 2
F18' F 0.9181(15) 1.043(3) 0.6403(14) 0.110(17) Uiso 0.182(11) 1 d D U P A 2
O1 O 0.7278(3) 0.3480(6) 0.4754(3) 0.077(3) Uani 1 1 d . U . . .
C41 C 0.6968(4) 0.2950(8) 0.4576(4) 0.062(3) Uani 1 1 d . U . . .
C42 C 0.7001(4) 0.2249(10) 0.4291(5) 0.093(5) Uani 1 1 d . U . . .
H42A H 0.693000 0.166578 0.438166 0.139 Uiso 1 1 calc R U . . .
H42B H 0.731270 0.223772 0.430475 0.139 Uiso 1 1 calc R U . . .
H42C H 0.678136 0.237445 0.399521 0.139 Uiso 1 1 calc R U . . .
C43 C 0.6539(5) 0.2939(11) 0.4636(5) 0.095(5) Uani 1 1 d . U . . .
H43A H 0.630313 0.328109 0.440418 0.143 Uiso 1 1 calc R U . . .
H43B H 0.659177 0.321231 0.491392 0.143 Uiso 1 1 calc R U . . .
H43C H 0.643579 0.231796 0.463013 0.143 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 S1 2.672(2) . ?
Sb1 S2 2.507(2) . ?
Sb1 S3 2.570(2) . ?
Sb1 S7 2.794(2) . ?
Sb1 S8 3.385(2) . ?
Sb1 S10 3.004(2) . ?
Sb2 S4 2.519(2) . ?
Sb2 S5 2.630(2) . ?
Sb2 S6 2.515(2) . ?
Sb2 S8 2.889(2) . ?
Sb2 S9 3.265(2) . ?
Sb2 S10 3.191(2) . ?
B1 H1 1.01(2) . ?
B1 N1 1.557(13) . ?
B1 N3 1.548(12) . ?
B1 N5 1.555(12) . ?
B2 H2 1.0000 . ?
B2 N7 1.561(13) . ?
B2 N9 1.546(15) . ?
B2 N11 1.546(14) . ?
B3 H3 1.01(2) . ?
B3 N13 1.561(12) . ?
B3 N15 1.536(12) . ?
B3 N17 1.572(11) . ?
S1 C1 1.725(8) . ?
S2 C5 1.726(9) . ?
S3 C9 1.718(8) . ?
S4 C13 1.716(9) . ?
S5 C17 1.729(10) . ?
S6 C21 1.736(10) . ?
S7 C25 1.729(8) . ?
S8 C29 1.733(8) . ?
S9 C33 1.711(9) . ?
S10 C37 1.699(9) . ?
N1 C1 1.343(11) . ?
N1 C2 1.384(11) . ?
N2 C1 1.356(10) . ?
N2 C3 1.368(11) . ?
N2 C4 1.467(12) . ?
N3 C5 1.352(11) . ?
N3 C6 1.384(12) . ?
N4 C5 1.347(11) . ?
N4 C7 1.357(12) . ?
N4 C8 1.488(11) . ?
N5 C9 1.365(10) . ?
N5 C10 1.376(11) . ?
N6 C9 1.338(11) . ?
N6 C11 1.385(10) . ?
N6 C12 1.465(11) . ?
N7 C13 1.366(11) . ?
N7 C14 1.379(13) . ?
N8 C13 1.352(11) . ?
N8 C15 1.359(13) . ?
N8 C16 1.474(12) . ?
N9 C17 1.340(12) . ?
N9 C18 1.385(13) . ?
N10 C17 1.367(13) . ?
N10 C19 1.376(13) . ?
N10 C20 1.453(13) . ?
N11 C21 1.348(13) . ?
N11 C22 1.382(12) . ?
N12 C21 1.338(12) . ?
N12 C23 1.357(13) . ?
N12 C24 1.472(13) . ?
N13 C25 1.345(10) . ?
N13 C26 1.394(11) . ?
N14 C25 1.356(10) . ?
N14 C27 1.370(11) . ?
N14 C28 1.471(11) . ?
N15 C29 1.345(10) . ?
N15 C30 1.392(11) . ?
N16 C29 1.354(11) . ?
N16 C31 1.371(11) . ?
N16 C32 1.472(12) . ?
N17 C33 1.361(11) . ?
N17 C34 1.382(11) . ?
N18 C33 1.346(10) . ?
N18 C35 1.381(12) . ?
N18 C36 1.464(12) . ?
N19 H19 0.8800 . ?
N19 C37 1.362(11) . ?
N19 C38 1.371(11) . ?
N20 C37 1.357(11) . ?
N20 C39 1.382(12) . ?
N20 C40 1.466(12) . ?
C2 H2A 0.9500 . ?
C2 C3 1.348(14) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.323(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.340(12) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.324(15) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.332(16) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.342(15) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.332(13) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.331(13) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.335(12) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.336(14) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P1 F1 1.574(8) . ?
P1 F2 1.576(7) . ?
P1 F3 1.586(7) . ?
P1 F4 1.584(6) . ?
P1 F5 1.562(7) . ?
P1 F6 1.573(7) . ?
P2 F7 1.599(6) . ?
P2 F8 1.601(6) . ?
P2 F9 1.589(7) . ?
P2 F10 1.600(6) . ?
P2 F11 1.595(6) . ?
P2 F12 1.592(6) . ?
P3 F13 1.594(9) . ?
P3 F14 1.570(9) . ?
P3 F15 1.608(9) . ?
P3 F16 1.566(9) . ?
P3 F17 1.576(10) . ?
P3 F18 1.572(9) . ?
P3' F13' 1.578(16) . ?
P3' F14' 1.579(16) . ?
P3' F15' 1.594(16) . ?
P3' F16' 1.578(16) . ?
P3' F17' 1.570(16) . ?
P3' F18' 1.579(16) . ?
O1 C41 1.213(13) . ?
C41 C42 1.461(17) . ?
C41 C43 1.471(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
S1 Sb1 S7 170.76(7) . . ?
S1 Sb1 S8 69.37(6) . . ?
S1 Sb1 S10 90.89(6) . . ?
S2 Sb1 S1 90.47(7) . . ?
S2 Sb1 S3 93.15(7) . . ?
S2 Sb1 S7 89.28(7) . . ?
S2 Sb1 S8 154.76(7) . . ?
S2 Sb1 S10 73.20(7) . . ?
S3 Sb1 S1 90.55(7) . . ?
S3 Sb1 S7 80.25(6) . . ?
S3 Sb1 S8 101.77(7) . . ?
S3 Sb1 S10 166.28(7) . . ?
S7 Sb1 S8 113.08(6) . . ?
S7 Sb1 S10 97.87(6) . . ?
S10 Sb1 S8 91.49(6) . . ?
S4 Sb2 S5 89.47(7) . . ?
S4 Sb2 S8 90.30(7) . . ?
S4 Sb2 S9 155.93(7) . . ?
S4 Sb2 S10 73.21(7) . . ?
S5 Sb2 S8 169.09(7) . . ?
S5 Sb2 S9 67.65(6) . . ?
S5 Sb2 S10 92.64(7) . . ?
S6 Sb2 S4 94.73(8) . . ?
S6 Sb2 S5 92.69(8) . . ?
S6 Sb2 S8 76.46(7) . . ?
S6 Sb2 S9 93.78(7) . . ?
S6 Sb2 S10 166.76(7) . . ?
S8 Sb2 S9 113.60(6) . . ?
S8 Sb2 S10 97.73(6) . . ?
S10 Sb2 S9 99.45(6) . . ?
N1 B1 H1 110(5) . . ?
N3 B1 H1 105(5) . . ?
N3 B1 N1 113.4(7) . . ?
N3 B1 N5 110.2(7) . . ?
N5 B1 H1 107(6) . . ?
N5 B1 N1 110.6(8) . . ?
N7 B2 H2 108.1 . . ?
N9 B2 H2 108.1 . . ?
N9 B2 N7 110.4(8) . . ?
N11 B2 H2 108.1 . . ?
N11 B2 N7 110.4(9) . . ?
N11 B2 N9 111.7(8) . . ?
N13 B3 H3 111(5) . . ?
N13 B3 N17 106.5(7) . . ?
N15 B3 H3 112(5) . . ?
N15 B3 N13 108.8(7) . . ?
N15 B3 N17 107.9(7) . . ?
N17 B3 H3 110(5) . . ?
C1 S1 Sb1 105.5(3) . . ?
C5 S2 Sb1 102.1(3) . . ?
C9 S3 Sb1 105.2(3) . . ?
C13 S4 Sb2 101.8(3) . . ?
C17 S5 Sb2 103.9(3) . . ?
C21 S6 Sb2 104.2(3) . . ?
C25 S7 Sb1 91.6(3) . . ?
Sb2 S8 Sb1 81.76(5) . . ?
C29 S8 Sb1 117.1(3) . . ?
C29 S8 Sb2 91.7(3) . . ?
C33 S9 Sb2 118.5(3) . . ?
Sb1 S10 Sb2 83.40(6) . . ?
C37 S10 Sb1 101.6(3) . . ?
C37 S10 Sb2 103.1(3) . . ?
C1 N1 B1 131.1(7) . . ?
C1 N1 C2 108.3(8) . . ?
C2 N1 B1 120.4(8) . . ?
C1 N2 C3 108.4(8) . . ?
C1 N2 C4 125.4(8) . . ?
C3 N2 C4 125.8(8) . . ?
C5 N3 B1 130.7(8) . . ?
C5 N3 C6 108.3(7) . . ?
C6 N3 B1 120.8(8) . . ?
C5 N4 C7 109.5(8) . . ?
C5 N4 C8 124.9(8) . . ?
C7 N4 C8 125.5(8) . . ?
C9 N5 B1 130.8(7) . . ?
C9 N5 C10 107.5(7) . . ?
C10 N5 B1 121.7(7) . . ?
C9 N6 C11 109.5(7) . . ?
C9 N6 C12 124.9(7) . . ?
C11 N6 C12 125.6(7) . . ?
C13 N7 B2 132.8(8) . . ?
C13 N7 C14 107.3(8) . . ?
C14 N7 B2 119.8(8) . . ?
C13 N8 C15 109.4(8) . . ?
C13 N8 C16 125.0(8) . . ?
C15 N8 C16 125.4(8) . . ?
C17 N9 B2 131.1(9) . . ?
C17 N9 C18 107.8(9) . . ?
C18 N9 B2 120.9(9) . . ?
C17 N10 C19 108.8(9) . . ?
C17 N10 C20 124.5(9) . . ?
C19 N10 C20 126.6(10) . . ?
C21 N11 B2 132.1(8) . . ?
C21 N11 C22 106.2(8) . . ?
C22 N11 B2 121.7(9) . . ?
C21 N12 C23 109.6(9) . . ?
C21 N12 C24 124.8(9) . . ?
C23 N12 C24 125.6(8) . . ?
C25 N13 B3 125.9(7) . . ?
C25 N13 C26 107.5(7) . . ?
C26 N13 B3 126.2(7) . . ?
C25 N14 C27 108.6(7) . . ?
C25 N14 C28 126.7(8) . . ?
C27 N14 C28 124.6(8) . . ?
C29 N15 B3 126.9(7) . . ?
C29 N15 C30 107.0(7) . . ?
C30 N15 B3 126.0(7) . . ?
C29 N16 C31 109.3(8) . . ?
C29 N16 C32 125.8(7) . . ?
C31 N16 C32 124.8(8) . . ?
C33 N17 B3 125.1(7) . . ?
C33 N17 C34 107.5(7) . . ?
C34 N17 B3 127.3(7) . . ?
C33 N18 C35 109.4(7) . . ?
C33 N18 C36 124.4(8) . . ?
C35 N18 C36 126.0(8) . . ?
C37 N19 H19 124.2 . . ?
C37 N19 C38 111.5(8) . . ?
C38 N19 H19 124.2 . . ?
C37 N20 C39 110.2(8) . . ?
C37 N20 C40 125.6(8) . . ?
C39 N20 C40 124.2(8) . . ?
N1 C1 S1 129.9(6) . . ?
N1 C1 N2 107.9(7) . . ?
N2 C1 S1 122.2(7) . . ?
N1 C2 H2A 126.3 . . ?
C3 C2 N1 107.4(9) . . ?
C3 C2 H2A 126.3 . . ?
N2 C3 H3A 126.1 . . ?
C2 C3 N2 107.9(8) . . ?
C2 C3 H3A 126.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 128.7(7) . . ?
N4 C5 S2 124.7(7) . . ?
N4 C5 N3 106.6(8) . . ?
N3 C6 H6 126.2 . . ?
C7 C6 N3 107.6(9) . . ?
C7 C6 H6 126.2 . . ?
N4 C7 H7 125.9 . . ?
C6 C7 N4 108.1(9) . . ?
C6 C7 H7 125.9 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 S3 129.0(7) . . ?
N6 C9 S3 123.4(6) . . ?
N6 C9 N5 107.6(7) . . ?
N5 C10 H10 125.5 . . ?
C11 C10 N5 109.1(8) . . ?
C11 C10 H10 125.5 . . ?
N6 C11 H11 126.8 . . ?
C10 C11 N6 106.4(8) . . ?
C10 C11 H11 126.8 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 S4 128.7(7) . . ?
N8 C13 S4 124.5(7) . . ?
N8 C13 N7 106.8(8) . . ?
N7 C14 H14 125.6 . . ?
C15 C14 N7 108.8(10) . . ?
C15 C14 H14 125.6 . . ?
N8 C15 H15 126.1 . . ?
C14 C15 N8 107.7(10) . . ?
C14 C15 H15 126.1 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 S5 129.7(8) . . ?
N9 C17 N10 107.5(9) . . ?
N10 C17 S5 122.8(8) . . ?
N9 C18 H18 125.4 . . ?
C19 C18 N9 109.2(10) . . ?
C19 C18 H18 125.4 . . ?
N10 C19 H19A 126.6 . . ?
C18 C19 N10 106.7(10) . . ?
C18 C19 H19A 126.6 . . ?
N10 C20 H20A 109.5 . . ?
N10 C20 H20B 109.5 . . ?
N10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 S6 127.4(7) . . ?
N12 C21 S6 124.1(9) . . ?
N12 C21 N11 108.6(8) . . ?
N11 C22 H22 125.4 . . ?
C23 C22 N11 109.3(10) . . ?
C23 C22 H22 125.4 . . ?
N12 C23 H23 126.8 . . ?
C22 C23 N12 106.3(9) . . ?
C22 C23 H23 126.8 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 S7 127.2(6) . . ?
N13 C25 N14 108.0(7) . . ?
N14 C25 S7 124.7(7) . . ?
N13 C26 H26 125.9 . . ?
C27 C26 N13 108.2(8) . . ?
C27 C26 H26 125.9 . . ?
N14 C27 H27 126.1 . . ?
C26 C27 N14 107.8(8) . . ?
C26 C27 H27 126.1 . . ?
N14 C28 H28A 109.5 . . ?
N14 C28 H28B 109.5 . . ?
N14 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C29 S8 127.0(7) . . ?
N15 C29 N16 107.8(7) . . ?
N16 C29 S8 125.1(7) . . ?
N15 C30 H30 125.4 . . ?
C31 C30 N15 109.2(8) . . ?
C31 C30 H30 125.4 . . ?
N16 C31 H31 126.7 . . ?
C30 C31 N16 106.6(8) . . ?
C30 C31 H31 126.7 . . ?
N16 C32 H32A 109.5 . . ?
N16 C32 H32B 109.5 . . ?
N16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N17 C33 S9 128.8(6) . . ?
N18 C33 S9 123.8(7) . . ?
N18 C33 N17 107.4(8) . . ?
N17 C34 H34 125.5 . . ?
C35 C34 N17 109.0(9) . . ?
C35 C34 H34 125.5 . . ?
N18 C35 H35 126.7 . . ?
C34 C35 N18 106.7(8) . . ?
C34 C35 H35 126.7 . . ?
N18 C36 H36A 109.5 . . ?
N18 C36 H36B 109.5 . . ?
N18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N19 C37 S10 127.6(7) . . ?
N20 C37 S10 128.3(7) . . ?
N20 C37 N19 104.1(8) . . ?
N19 C38 H38 126.8 . . ?
C39 C38 N19 106.4(9) . . ?
C39 C38 H38 126.8 . . ?
N20 C39 H39 126.1 . . ?
C38 C39 N20 107.8(9) . . ?
C38 C39 H39 126.1 . . ?
N20 C40 H40A 109.5 . . ?
N20 C40 H40B 109.5 . . ?
N20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 P1 F2 179.0(5) . . ?
F1 P1 F3 89.5(4) . . ?
F1 P1 F4 89.6(4) . . ?
F2 P1 F3 91.0(4) . . ?
F2 P1 F4 89.9(4) . . ?
F4 P1 F3 178.9(5) . . ?
F5 P1 F1 90.0(5) . . ?
F5 P1 F2 90.9(5) . . ?
F5 P1 F3 90.0(4) . . ?
F5 P1 F4 90.7(4) . . ?
F5 P1 F6 179.3(5) . . ?
F6 P1 F1 90.0(5) . . ?
F6 P1 F2 89.1(5) . . ?
F6 P1 F3 89.3(4) . . ?
F6 P1 F4 90.0(4) . . ?
F7 P2 F8 179.2(4) . . ?
F7 P2 F10 89.6(3) . . ?
F9 P2 F7 90.3(3) . . ?
F9 P2 F8 89.6(3) . . ?
F9 P2 F10 179.9(4) . . ?
F9 P2 F11 89.5(4) . . ?
F9 P2 F12 90.1(4) . . ?
F10 P2 F8 90.6(3) . . ?
F11 P2 F7 89.2(3) . . ?
F11 P2 F8 90.0(3) . . ?
F11 P2 F10 90.5(3) . . ?
F12 P2 F7 90.2(3) . . ?
F12 P2 F8 90.5(3) . . ?
F12 P2 F10 89.9(4) . . ?
F12 P2 F11 179.3(4) . . ?
F13 P3 F15 89.4(7) . . ?
F14 P3 F13 178.6(6) . . ?
F14 P3 F15 89.8(6) . . ?
F14 P3 F17 92.4(6) . . ?
F14 P3 F18 90.2(6) . . ?
F16 P3 F13 90.3(6) . . ?
F16 P3 F14 90.5(6) . . ?
F16 P3 F15 179.3(8) . . ?
F16 P3 F17 89.8(6) . . ?
F16 P3 F18 94.1(6) . . ?
F17 P3 F13 88.8(6) . . ?
F17 P3 F15 90.8(6) . . ?
F18 P3 F13 88.5(6) . . ?
F18 P3 F15 85.3(6) . . ?
F18 P3 F17 175.3(8) . . ?
F13' P3' F14' 179.1(19) . . ?
F13' P3' F15' 90.6(16) . . ?
F13' P3' F16' 89.7(16) . . ?
F13' P3' F18' 90.7(16) . . ?
F14' P3' F15' 88.8(16) . . ?
F14' P3' F18' 89.9(17) . . ?
F16' P3' F14' 90.9(16) . . ?
F16' P3' F15' 177.4(19) . . ?
F16' P3' F18' 90.2(16) . . ?
F17' P3' F13' 89.3(16) . . ?
F17' P3' F14' 90.0(16) . . ?
F17' P3' F15' 90.4(16) . . ?
F17' P3' F16' 92.2(15) . . ?
F17' P3' F18' 177.6(19) . . ?
F18' P3' F15' 87.2(16) . . ?
O1 C41 C42 121.9(12) . . ?
O1 C41 C43 123.6(12) . . ?
C42 C41 C43 114.4(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N19 H19 S9 0.88 2.45 3.296(8) 161.0 . yes
C3 H3A S10 0.95 2.75 3.660(9) 161.7 5_676 yes
C4 H4B S4 0.98 3.02 3.973(10) 164.1 . yes
C6 H6 F13' 0.95 2.56 3.18(4) 123.2 7_666 yes
C8 H8A S7 0.98 2.90 3.791(9) 151.8 7_666 yes
C8 H8B S7 0.98 2.91 3.672(10) 135.2 . yes
C8 H8C F3 0.98 2.61 3.338(12) 131.2 . yes
C10 H10 F9 0.95 2.51 3.318(10) 143.3 5_666 yes
C11 H11 S1 0.95 2.92 3.767(10) 149.3 5_666 yes
C11 H11 S8 0.95 2.95 3.682(9) 134.3 5_666 yes
C12 H12B F8 0.98 2.46 3.157(11) 127.7 . yes
C14 H14 F15' 0.95 2.38 2.99(4) 122.2 4_646 yes
C15 H15 F15 0.95 2.48 3.390(15) 159.4 3_445 yes
C15 H15 F15' 0.95 2.44 3.29(5) 149.0 3_445 yes
C15 H15 F18' 0.95 2.61 3.41(4) 142.7 3_445 yes
C16 H16C S1 0.98 3.02 3.932(10) 155.7 . yes
C20 H20C F9 0.98 2.40 3.293(13) 152.0 1_565 yes
C23 H23 F10 0.95 2.51 3.434(11) 164.3 4_656 yes
C24 H24B F11 0.98 2.52 3.239(12) 130.5 4_656 yes
C26 H26 F10 0.95 2.62 3.257(10) 124.9 . yes
C27 H27 O1 0.95 2.39 3.213(13) 145.2 . yes
C28 H28C S7 0.98 2.75 3.231(10) 110.8 . yes
C30 H30 S5 0.95 2.90 3.557(9) 127.7 4_646 yes
C31 H31 S9 0.95 2.84 3.788(10) 176.4 4_646 yes
C32 H32A S8 0.98 2.72 3.220(10) 112.3 . yes
C38 H38 F17 0.95 2.51 3.243(13) 134.0 . yes
C38 H38 F16' 0.95 2.23 2.94(4) 130.4 . yes
C38 H38 F17' 0.95 2.34 3.23(4) 155.7 . yes
C39 H39 O1 0.95 2.49 3.382(14) 156.4 7_666 yes
C40 H40A S2 0.98 2.94 3.529(10) 119.8 . yes

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 S1 C1 N1 63.9(8) . . . . ?
Sb1 S1 C1 N2 -116.1(6) . . . . ?
Sb1 S2 C5 N3 77.1(8) . . . . ?
Sb1 S2 C5 N4 -100.0(7) . . . . ?
Sb1 S3 C9 N5 71.5(9) . . . . ?
Sb1 S3 C9 N6 -109.5(7) . . . . ?
Sb1 S7 C25 N13 -64.2(7) . . . . ?
Sb1 S7 C25 N14 112.0(7) . . . . ?
Sb1 S8 C29 N15 19.5(9) . . . . ?
Sb1 S8 C29 N16 -165.2(7) . . . . ?
Sb1 S10 C37 N19 -80.6(8) . . . . ?
Sb1 S10 C37 N20 99.6(8) . . . . ?
Sb2 S4 C13 N7 70.6(9) . . . . ?
Sb2 S4 C13 N8 -105.9(8) . . . . ?
Sb2 S5 C17 N9 71.6(9) . . . . ?
Sb2 S5 C17 N10 -107.9(7) . . . . ?
Sb2 S6 C21 N11 74.8(9) . . . . ?
Sb2 S6 C21 N12 -106.7(8) . . . . ?
Sb2 S8 C29 N15 -62.1(8) . . . . ?
Sb2 S8 C29 N16 113.2(8) . . . . ?
Sb2 S9 C33 N17 -2.3(10) . . . . ?
Sb2 S9 C33 N18 -178.2(6) . . . . ?
Sb2 S10 C37 N19 5.2(8) . . . . ?
Sb2 S10 C37 N20 -174.6(7) . . . . ?
B1 N1 C1 S1 7.2(13) . . . . ?
B1 N1 C1 N2 -172.9(8) . . . . ?
B1 N1 C2 C3 173.6(7) . . . . ?
B1 N3 C5 S2 -2.9(13) . . . . ?
B1 N3 C5 N4 174.7(8) . . . . ?
B1 N3 C6 C7 -176.1(8) . . . . ?
B1 N5 C9 S3 -1.8(15) . . . . ?
B1 N5 C9 N6 179.1(9) . . . . ?
B1 N5 C10 C11 -179.1(8) . . . . ?
B2 N7 C13 S4 5.1(16) . . . . ?
B2 N7 C13 N8 -177.9(10) . . . . ?
B2 N7 C14 C15 177.9(10) . . . . ?
B2 N9 C17 S5 -5.1(15) . . . . ?
B2 N9 C17 N10 174.5(9) . . . . ?
B2 N9 C18 C19 -175.6(9) . . . . ?
B2 N11 C21 S6 -4.3(16) . . . . ?
B2 N11 C21 N12 176.9(10) . . . . ?
B2 N11 C22 C23 -176.8(10) . . . . ?
B3 N13 C25 S7 -11.8(12) . . . . ?
B3 N13 C25 N14 171.5(7) . . . . ?
B3 N13 C26 C27 -171.5(8) . . . . ?
B3 N15 C29 S8 -7.5(13) . . . . ?
B3 N15 C29 N16 176.5(8) . . . . ?
B3 N15 C30 C31 -176.8(8) . . . . ?
B3 N17 C33 S9 5.2(13) . . . . ?
B3 N17 C33 N18 -178.3(7) . . . . ?
B3 N17 C34 C35 178.0(8) . . . . ?
N1 B1 N3 C5 26.2(12) . . . . ?
N1 B1 N3 C6 -160.2(8) . . . . ?
N1 B1 N5 C9 -99.5(10) . . . . ?
N1 B1 N5 C10 79.0(10) . . . . ?
N1 C2 C3 N2 1.3(10) . . . . ?
N3 B1 N1 C1 -100.5(10) . . . . ?
N3 B1 N1 C2 84.6(9) . . . . ?
N3 B1 N5 C9 26.7(13) . . . . ?
N3 B1 N5 C10 -154.8(8) . . . . ?
N3 C6 C7 N4 1.4(12) . . . . ?
N5 B1 N1 C1 23.9(12) . . . . ?
N5 B1 N1 C2 -151.0(7) . . . . ?
N5 B1 N3 C5 -98.4(10) . . . . ?
N5 B1 N3 C6 75.2(10) . . . . ?
N5 C10 C11 N6 0.0(11) . . . . ?
N7 B2 N9 C17 -93.1(11) . . . . ?
N7 B2 N9 C18 80.4(11) . . . . ?
N7 B2 N11 C21 25.0(15) . . . . ?
N7 B2 N11 C22 -157.4(9) . . . . ?
N7 C14 C15 N8 0.6(14) . . . . ?
N9 B2 N7 C13 22.9(15) . . . . ?
N9 B2 N7 C14 -155.2(9) . . . . ?
N9 B2 N11 C21 -98.2(12) . . . . ?
N9 B2 N11 C22 79.4(12) . . . . ?
N9 C18 C19 N10 0.8(12) . . . . ?
N11 B2 N7 C13 -101.1(12) . . . . ?
N11 B2 N7 C14 80.8(12) . . . . ?
N11 B2 N9 C17 30.0(14) . . . . ?
N11 B2 N9 C18 -156.5(8) . . . . ?
N11 C22 C23 N12 -1.2(13) . . . . ?
N13 B3 N15 C29 -85.4(10) . . . . ?
N13 B3 N15 C30 92.2(10) . . . . ?
N13 B3 N17 C33 156.1(8) . . . . ?
N13 B3 N17 C34 -21.5(11) . . . . ?
N13 C26 C27 N14 -0.7(10) . . . . ?
N15 B3 N13 C25 160.9(7) . . . . ?
N15 B3 N13 C26 -27.9(11) . . . . ?
N15 B3 N17 C33 -87.3(10) . . . . ?
N15 B3 N17 C34 95.1(10) . . . . ?
N15 C30 C31 N16 -0.4(11) . . . . ?
N17 B3 N13 C25 -83.1(9) . . . . ?
N17 B3 N13 C26 88.1(9) . . . . ?
N17 B3 N15 C29 159.4(8) . . . . ?
N17 B3 N15 C30 -23.0(12) . . . . ?
N17 C34 C35 N18 0.2(11) . . . . ?
N19 C38 C39 N20 -0.4(11) . . . . ?
C1 N1 C2 C3 -2.4(10) . . . . ?
C1 N2 C3 C2 0.3(10) . . . . ?
C2 N1 C1 S1 -177.4(7) . . . . ?
C2 N1 C1 N2 2.5(9) . . . . ?
C3 N2 C1 S1 178.2(6) . . . . ?
C3 N2 C1 N1 -1.7(9) . . . . ?
C4 N2 C1 S1 -8.3(11) . . . . ?
C4 N2 C1 N1 171.8(7) . . . . ?
C4 N2 C3 C2 -173.2(8) . . . . ?
C5 N3 C6 C7 -1.2(11) . . . . ?
C5 N4 C7 C6 -1.1(11) . . . . ?
C6 N3 C5 S2 -177.1(7) . . . . ?
C6 N3 C5 N4 0.5(10) . . . . ?
C7 N4 C5 S2 178.1(7) . . . . ?
C7 N4 C5 N3 0.4(10) . . . . ?
C8 N4 C5 S2 -6.9(12) . . . . ?
C8 N4 C5 N3 175.4(8) . . . . ?
C8 N4 C7 C6 -176.1(9) . . . . ?
C9 N5 C10 C11 -0.3(11) . . . . ?
C9 N6 C11 C10 0.3(11) . . . . ?
C10 N5 C9 S3 179.6(7) . . . . ?
C10 N5 C9 N6 0.5(10) . . . . ?
C11 N6 C9 S3 -179.6(7) . . . . ?
C11 N6 C9 N5 -0.5(10) . . . . ?
C12 N6 C9 S3 -0.8(13) . . . . ?
C12 N6 C9 N5 178.4(8) . . . . ?
C12 N6 C11 C10 -178.6(9) . . . . ?
C13 N7 C14 C15 -0.6(13) . . . . ?
C13 N8 C15 C14 -0.3(14) . . . . ?
C14 N7 C13 S4 -176.6(8) . . . . ?
C14 N7 C13 N8 0.4(11) . . . . ?
C15 N8 C13 S4 177.1(8) . . . . ?
C15 N8 C13 N7 -0.1(11) . . . . ?
C16 N8 C13 S4 -7.2(14) . . . . ?
C16 N8 C13 N7 175.6(9) . . . . ?
C16 N8 C15 C14 -176.0(10) . . . . ?
C17 N9 C18 C19 -0.7(11) . . . . ?
C17 N10 C19 C18 -0.6(11) . . . . ?
C18 N9 C17 S5 -179.2(7) . . . . ?
C18 N9 C17 N10 0.4(10) . . . . ?
C19 N10 C17 S5 179.8(7) . . . . ?
C19 N10 C17 N9 0.1(10) . . . . ?
C20 N10 C17 S5 0.0(13) . . . . ?
C20 N10 C17 N9 -179.6(9) . . . . ?
C20 N10 C19 C18 179.1(10) . . . . ?
C21 N11 C22 C23 1.3(12) . . . . ?
C21 N12 C23 C22 0.6(12) . . . . ?
C22 N11 C21 S6 177.8(8) . . . . ?
C22 N11 C21 N12 -0.9(11) . . . . ?
C23 N12 C21 S6 -178.6(8) . . . . ?
C23 N12 C21 N11 0.2(11) . . . . ?
C24 N12 C21 S6 -0.5(14) . . . . ?
C24 N12 C21 N11 178.3(9) . . . . ?
C24 N12 C23 C22 -177.4(10) . . . . ?
C25 N13 C26 C27 1.1(10) . . . . ?
C25 N14 C27 C26 0.0(10) . . . . ?
C26 N13 C25 S7 175.6(6) . . . . ?
C26 N13 C25 N14 -1.0(9) . . . . ?
C27 N14 C25 S7 -176.1(6) . . . . ?
C27 N14 C25 N13 0.7(9) . . . . ?
C28 N14 C25 S7 0.8(12) . . . . ?
C28 N14 C25 N13 177.5(7) . . . . ?
C28 N14 C27 C26 -176.9(8) . . . . ?
C29 N15 C30 C31 1.2(11) . . . . ?
C29 N16 C31 C30 -0.5(11) . . . . ?
C30 N15 C29 S8 174.5(7) . . . . ?
C30 N15 C29 N16 -1.5(10) . . . . ?
C31 N16 C29 S8 -174.8(7) . . . . ?
C31 N16 C29 N15 1.2(10) . . . . ?
C32 N16 C29 S8 2.1(13) . . . . ?
C32 N16 C29 N15 178.2(8) . . . . ?
C32 N16 C31 C30 -177.5(9) . . . . ?
C33 N17 C34 C35 0.0(10) . . . . ?
C33 N18 C35 C34 -0.4(11) . . . . ?
C34 N17 C33 S9 -176.7(7) . . . . ?
C34 N17 C33 N18 -0.3(10) . . . . ?
C35 N18 C33 S9 177.0(7) . . . . ?
C35 N18 C33 N17 0.4(10) . . . . ?
C36 N18 C33 S9 -7.8(13) . . . . ?
C36 N18 C33 N17 175.5(8) . . . . ?
C36 N18 C35 C34 -175.4(9) . . . . ?
C37 N19 C38 C39 0.6(11) . . . . ?
C37 N20 C39 C38 0.0(11) . . . . ?
C38 N19 C37 S10 179.6(7) . . . . ?
C38 N19 C37 N20 -0.5(10) . . . . ?
C39 N20 C37 S10 -179.8(7) . . . . ?
C39 N20 C37 N19 0.3(9) . . . . ?
C40 N20 C37 S10 0.0(13) . . . . ?
C40 N20 C37 N19 -179.9(8) . . . . ?
C40 N20 C39 C38 -179.8(9) . . . . ?

_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 0.000 0.191 0.250 178.7 47.0 '1.4 C3H6O'
2 0.000 -0.191 0.750 178.7 47.1 '1.4 C3H6O'
3 0.500 0.309 0.750 178.7 47.1 '1.4 C3H6O'
4 0.500 0.691 0.250 178.7 47.0 '1.4 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_THETM01_sbpf6b              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal diffracted relatively weakly and the resolution was 
truncated slightly. 
;
# end Validation Reply Form
_platon_squeeze_void_probe_radius 1.20
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.548
_oxdiff_exptl_absorpt_empirical_full_min 0.731
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
