# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2335992'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 30 mai 2023                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H39 N2 O Sb'
_chemical_formula_sum            'C26 H39 N2 O Sb'
_chemical_formula_weight         517.34
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   9.8727(10)
_cell_length_b                   10.5653(9)
_cell_length_c                   14.2599(14)
_cell_angle_alpha                107.461(3)
_cell_angle_beta                 93.163(3)
_cell_angle_gamma                113.351(3)
_cell_volume                     1276.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.2927
_cell_measurement_theta_max      27.4754
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.1104354
_diffrn_orient_matrix_UB_21      0.0216785
_diffrn_orient_matrix_UB_31      0.0026179
_diffrn_orient_matrix_UB_12      0.0452596
_diffrn_orient_matrix_UB_22      0.0289224
_diffrn_orient_matrix_UB_32      -0.0961170
_diffrn_orient_matrix_UB_13      0.0007235
_diffrn_orient_matrix_UB_23      0.0746446
_diffrn_orient_matrix_UB_33      -0.0073745


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             536
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.896

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0183
_diffrn_reflns_av_r_equivalents  0.0263
_diffrn_reflns_number            31990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5840
_reflns_number_gt                5583
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+0.4073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5840
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.045

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73898(2) 0.65696(2) 0.26984(2) 0.01911(3) Uani 1 1 d . . . . .
O1 O 0.09785(11) 0.18492(10) 0.22849(9) 0.0328(2) Uani 1 1 d . . . . .
N1 N 0.71832(12) 0.75721(12) 0.13864(8) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.74483(12) 0.68067(12) 0.44600(8) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.71878(13) 0.85350(13) 0.34092(9) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.74708(14) 0.95549(14) 0.29307(10) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.73856(15) 1.08723(15) 0.34141(11) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.756658 1.158057 0.309687 0.033 Uiso 1 1 calc R U . . .
C4 C 0.70347(16) 1.11426(15) 0.43615(11) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.697352 1.203982 0.468761 0.036 Uiso 1 1 calc R U . . .
C5 C 0.67715(15) 1.01285(15) 0.48415(10) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.654319 1.033452 0.549323 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68447(14) 0.88060(14) 0.43605(9) 0.0215(2) Uani 1 1 d . . . . .
C7 C 0.79183(16) 0.91988(15) 0.19251(10) 0.0280(3) Uani 1 1 d . . . . .
H7A H 0.760583 0.968931 0.152199 0.034 Uiso 1 1 calc R U . . .
H7B H 0.902590 0.956800 0.201970 0.034 Uiso 1 1 calc R U . . .
C8 C 0.79947(18) 0.71128(18) 0.06093(11) 0.0351(3) Uani 1 1 d . . . . .
H8A H 0.749754 0.603931 0.028363 0.053 Uiso 1 1 calc R U . . .
H8B H 0.903710 0.742120 0.092196 0.053 Uiso 1 1 calc R U . . .
H8C H 0.798707 0.757364 0.010756 0.053 Uiso 1 1 calc R U . . .
C9 C 0.56128(16) 0.71054(15) 0.09227(10) 0.0281(3) Uani 1 1 d . . . . .
H9A H 0.559708 0.744463 0.035530 0.042 Uiso 1 1 calc R U . . .
H9B H 0.512112 0.753207 0.141946 0.042 Uiso 1 1 calc R U . . .
H9C H 0.507521 0.602889 0.068478 0.042 Uiso 1 1 calc R U . . .
C10 C 0.65202(15) 0.76030(15) 0.47969(10) 0.0243(3) Uani 1 1 d . . . . .
H10A H 0.674862 0.803742 0.553850 0.029 Uiso 1 1 calc R U . . .
H10B H 0.543984 0.690581 0.457838 0.029 Uiso 1 1 calc R U . . .
C11 C 0.90236(16) 0.77045(16) 0.50132(11) 0.0306(3) Uani 1 1 d . . . . .
H11A H 0.942946 0.864511 0.490114 0.046 Uiso 1 1 calc R U . . .
H11B H 0.962960 0.717535 0.477349 0.046 Uiso 1 1 calc R U . . .
H11C H 0.905563 0.788805 0.573161 0.046 Uiso 1 1 calc R U . . .
C12 C 0.68381(16) 0.53754(15) 0.46086(11) 0.0285(3) Uani 1 1 d . . . . .
H12A H 0.681840 0.553640 0.532028 0.043 Uiso 1 1 calc R U . . .
H12B H 0.747719 0.487515 0.439277 0.043 Uiso 1 1 calc R U . . .
H12C H 0.581350 0.476447 0.421147 0.043 Uiso 1 1 calc R U . . .
C13 C 0.51472(13) 0.50176(13) 0.23583(9) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.48609(14) 0.35252(13) 0.20597(9) 0.0191(2) Uani 1 1 d . . . . .
H14 H 0.566372 0.326763 0.191030 0.023 Uiso 1 1 calc R U . . .
C15 C 0.34617(14) 0.24193(13) 0.19747(9) 0.0182(2) Uani 1 1 d . . . . .
C16 C 0.22289(14) 0.27998(13) 0.22290(9) 0.0200(2) Uani 1 1 d . . . . .
C17 C 0.24900(13) 0.43176(13) 0.24122(9) 0.0176(2) Uani 1 1 d . . . . .
C18 C 0.39257(13) 0.53681(13) 0.25105(9) 0.0180(2) Uani 1 1 d . . . . .
H18 H 0.409619 0.636807 0.268816 0.022 Uiso 1 1 calc R U . . .
C19 C 0.31751(16) 0.07951(13) 0.16133(9) 0.0226(3) Uani 1 1 d . . . . .
C20 C 0.45521(19) 0.05876(16) 0.12980(12) 0.0348(3) Uani 1 1 d . . . . .
H20A H 0.538412 0.108530 0.187998 0.052 Uiso 1 1 calc R U . . .
H20B H 0.485257 0.100995 0.077588 0.052 Uiso 1 1 calc R U . . .
H20C H 0.430117 -0.046536 0.103639 0.052 Uiso 1 1 calc R U . . .
C21 C 0.18783(18) -0.00948(15) 0.06942(10) 0.0323(3) Uani 1 1 d . . . . .
H21A H 0.218682 0.022427 0.013064 0.049 Uiso 1 1 calc R U . . .
H21B H 0.099496 0.006834 0.085494 0.049 Uiso 1 1 calc R U . . .
H21C H 0.162627 -0.114460 0.051085 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2785(2) 0.01554(16) 0.24486(11) 0.0371(4) Uani 1 1 d . . . . .
H22A H 0.251765 -0.090102 0.218585 0.056 Uiso 1 1 calc R U . . .
H22B H 0.193140 0.030670 0.269021 0.056 Uiso 1 1 calc R U . . .
H22C H 0.365705 0.065176 0.300371 0.056 Uiso 1 1 calc R U . . .
C23 C 0.11529(14) 0.47204(13) 0.24744(9) 0.0199(2) Uani 1 1 d . . . . .
C24 C -0.00707(16) 0.37286(17) 0.15213(11) 0.0329(3) Uani 1 1 d . . . . .
H24A H -0.093802 0.395988 0.157351 0.049 Uiso 1 1 calc R U . . .
H24B H -0.038658 0.269412 0.144793 0.049 Uiso 1 1 calc R U . . .
H24C H 0.033275 0.389990 0.093516 0.049 Uiso 1 1 calc R U . . .
C25 C 0.04739(16) 0.45304(16) 0.33916(11) 0.0287(3) Uani 1 1 d . . . . .
H25A H 0.121305 0.523685 0.400483 0.043 Uiso 1 1 calc R U . . .
H25B H 0.020300 0.352658 0.337957 0.043 Uiso 1 1 calc R U . . .
H25C H -0.042856 0.470635 0.337698 0.043 Uiso 1 1 calc R U . . .
C26 C 0.16141(16) 0.63159(15) 0.25456(12) 0.0308(3) Uani 1 1 d . . . . .
H26A H 0.236411 0.698285 0.316207 0.046 Uiso 1 1 calc R U . . .
H26B H 0.072730 0.651828 0.255639 0.046 Uiso 1 1 calc R U . . .
H26C H 0.204614 0.646804 0.196397 0.046 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C13 2.0862(12) . ?
Sb1 C1 2.1134(13) . ?
Sb1 N2 2.4436(11) . ?
Sb1 N1 2.4458(11) . ?
O1 C16 1.2708(16) . ?
N1 C9 1.4728(17) . ?
N1 C8 1.4795(18) . ?
N1 C7 1.4926(17) . ?
N2 C12 1.4760(17) . ?
N2 C11 1.4788(17) . ?
N2 C10 1.4817(17) . ?
C1 C2 1.3885(18) . ?
C1 C6 1.3898(18) . ?
C2 C3 1.3939(19) . ?
C2 C7 1.5070(19) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3923(19) . ?
C5 H5 0.9500 . ?
C6 C10 1.5097(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.4047(17) . ?
C13 C14 1.4063(17) . ?
C14 C15 1.3803(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4572(18) . ?
C15 C19 1.5358(16) . ?
C16 C17 1.4559(17) . ?
C17 C18 1.3777(17) . ?
C17 C23 1.5386(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.531(2) . ?
C19 C22 1.5334(18) . ?
C19 C21 1.5369(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.5306(18) . ?
C23 C25 1.5323(18) . ?
C23 C24 1.5379(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C13 Sb1 C1 101.02(5) . . ?
C13 Sb1 N2 89.09(4) . . ?
C1 Sb1 N2 74.16(4) . . ?
C13 Sb1 N1 96.54(4) . . ?
C1 Sb1 N1 73.94(4) . . ?
N2 Sb1 N1 148.10(4) . . ?
C9 N1 C8 109.78(11) . . ?
C9 N1 C7 109.56(11) . . ?
C8 N1 C7 111.69(11) . . ?
C9 N1 Sb1 113.01(8) . . ?
C8 N1 Sb1 108.87(9) . . ?
C7 N1 Sb1 103.84(8) . . ?
C12 N2 C11 109.82(11) . . ?
C12 N2 C10 110.77(10) . . ?
C11 N2 C10 110.28(11) . . ?
C12 N2 Sb1 113.18(8) . . ?
C11 N2 Sb1 108.40(8) . . ?
C10 N2 Sb1 104.25(7) . . ?
C2 C1 C6 121.64(12) . . ?
C2 C1 Sb1 118.93(9) . . ?
C6 C1 Sb1 119.35(9) . . ?
C1 C2 C3 118.93(12) . . ?
C1 C2 C7 117.76(12) . . ?
C3 C2 C7 123.26(12) . . ?
C4 C3 C2 119.57(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.29(13) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.46(13) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.11(12) . . ?
C1 C6 C10 117.05(11) . . ?
C5 C6 C10 123.81(12) . . ?
N1 C7 C2 109.62(10) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.01(10) . . ?
N2 C10 H10A 109.7 . . ?
C6 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.84(11) . . ?
C18 C13 Sb1 124.35(9) . . ?
C14 C13 Sb1 117.44(9) . . ?
C15 C14 C13 122.72(11) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 119.33(11) . . ?
C14 C15 C19 121.37(11) . . ?
C16 C15 C19 119.30(11) . . ?
O1 C16 C17 121.39(11) . . ?
O1 C16 C15 121.57(11) . . ?
C17 C16 C15 117.04(11) . . ?
C18 C17 C16 119.59(11) . . ?
C18 C17 C23 120.91(11) . . ?
C16 C17 C23 119.49(10) . . ?
C17 C18 C13 122.54(11) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C20 C19 C22 107.14(12) . . ?
C20 C19 C15 112.24(11) . . ?
C22 C19 C15 110.73(10) . . ?
C20 C19 C21 107.21(11) . . ?
C22 C19 C21 109.66(12) . . ?
C15 C19 C21 109.75(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 107.65(11) . . ?
C26 C23 C24 107.25(12) . . ?
C25 C23 C24 108.96(11) . . ?
C26 C23 C17 111.89(10) . . ?
C25 C23 C17 111.41(11) . . ?
C24 C23 C17 109.56(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C6 C1 C2 C3 -0.95(18) . . . . ?
Sb1 C1 C2 C3 -177.92(9) . . . . ?
C6 C1 C2 C7 176.63(11) . . . . ?
Sb1 C1 C2 C7 -0.34(15) . . . . ?
C1 C2 C3 C4 0.55(19) . . . . ?
C7 C2 C3 C4 -176.89(12) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C2 C1 C6 C5 0.53(18) . . . . ?
Sb1 C1 C6 C5 177.49(9) . . . . ?
C2 C1 C6 C10 178.53(11) . . . . ?
Sb1 C1 C6 C10 -4.51(15) . . . . ?
C4 C5 C6 C1 0.29(19) . . . . ?
C4 C5 C6 C10 -177.57(12) . . . . ?
C9 N1 C7 C2 80.09(14) . . . . ?
C8 N1 C7 C2 -158.04(12) . . . . ?
Sb1 N1 C7 C2 -40.89(12) . . . . ?
C1 C2 C7 N1 31.47(16) . . . . ?
C3 C2 C7 N1 -151.05(12) . . . . ?
C12 N2 C10 C6 -162.63(11) . . . . ?
C11 N2 C10 C6 75.60(13) . . . . ?
Sb1 N2 C10 C6 -40.57(11) . . . . ?
C1 C6 C10 N2 33.67(15) . . . . ?
C5 C6 C10 N2 -148.42(12) . . . . ?
C18 C13 C14 C15 -4.21(19) . . . . ?
Sb1 C13 C14 C15 169.10(9) . . . . ?
C13 C14 C15 C16 -1.76(18) . . . . ?
C13 C14 C15 C19 177.97(11) . . . . ?
C14 C15 C16 O1 -171.01(12) . . . . ?
C19 C15 C16 O1 9.25(18) . . . . ?
C14 C15 C16 C17 9.27(17) . . . . ?
C19 C15 C16 C17 -170.47(11) . . . . ?
O1 C16 C17 C18 169.19(12) . . . . ?
C15 C16 C17 C18 -11.09(17) . . . . ?
O1 C16 C17 C23 -11.90(18) . . . . ?
C15 C16 C17 C23 167.82(11) . . . . ?
C16 C17 C18 C13 5.47(19) . . . . ?
C23 C17 C18 C13 -173.43(11) . . . . ?
C14 C13 C18 C17 2.30(19) . . . . ?
Sb1 C13 C18 C17 -170.50(9) . . . . ?
C14 C15 C19 C20 -4.47(17) . . . . ?
C16 C15 C19 C20 175.27(11) . . . . ?
C14 C15 C19 C22 115.22(14) . . . . ?
C16 C15 C19 C22 -65.04(16) . . . . ?
C14 C15 C19 C21 -123.58(13) . . . . ?
C16 C15 C19 C21 56.16(15) . . . . ?
C18 C17 C23 C26 5.65(17) . . . . ?
C16 C17 C23 C26 -173.25(12) . . . . ?
C18 C17 C23 C25 -114.91(13) . . . . ?
C16 C17 C23 C25 66.19(14) . . . . ?
C18 C17 C23 C24 124.45(13) . . . . ?
C16 C17 C23 C24 -54.45(15) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2335995'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H40 N2 O Sb, C D2 Cl2, Cl'
_chemical_formula_sum            'C27 H40 D2 Cl3 N2 O Sb'
_chemical_formula_weight         640.74
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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'

_cell_length_a                   9.7009(8)
_cell_length_b                   17.2182(17)
_cell_length_c                   18.3636(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.303(3)
_cell_angle_gamma                90
_cell_volume                     2996.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.3657
_cell_measurement_theta_max      27.4363
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0497011
_diffrn_orient_matrix_UB_21      -0.0102147
_diffrn_orient_matrix_UB_31      -0.0925046
_diffrn_orient_matrix_UB_12      -0.0453640
_diffrn_orient_matrix_UB_22      0.0241642
_diffrn_orient_matrix_UB_32      -0.0270416
_diffrn_orient_matrix_UB_13      0.0279145
_diffrn_orient_matrix_UB_23      0.0480871
_diffrn_orient_matrix_UB_33      -0.0038580


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1312
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.941

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0312
_diffrn_reflns_av_r_equivalents  0.0402
_diffrn_reflns_number            36748
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6833
_reflns_number_gt                6762
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.994

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+4.5420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6833
_refine_ls_number_parameters     321
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.40317(2) 0.37771(2) -0.04445(2) 0.02052(7) Uani 1 1 d . . . . .
O1 O 0.7089(3) 0.40932(17) 0.29225(15) 0.0275(6) Uani 1 1 d D . . . .
H1O H 0.703(5) 0.4520(18) 0.321(2) 0.033 Uiso 1 1 d D U . . .
N1 N 0.1959(4) 0.4486(2) -0.03334(19) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.5277(4) 0.2532(3) -0.0393(3) 0.0371(10) Uani 1 1 d . . . . .
C1 C 0.2588(4) 0.2934(3) -0.0240(2) 0.0257(8) Uani 1 1 d . . . . .
C2 C 0.1371(5) 0.3148(3) -0.0006(2) 0.0303(9) Uani 1 1 d . . . . .
C3 C 0.0453(6) 0.2577(4) 0.0150(3) 0.0453(13) Uani 1 1 d . . . . .
H3 H -0.037325 0.271832 0.031846 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0756(7) 0.1810(3) 0.0059(3) 0.0534(16) Uani 1 1 d . . . . .
H4 H 0.013117 0.142286 0.016764 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1937(7) 0.1586(3) -0.0187(3) 0.0483(14) Uani 1 1 d . . . . .
H5 H 0.211812 0.105091 -0.025244 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2871(5) 0.2150(3) -0.0339(3) 0.0346(11) Uani 1 1 d . . . . .
C7 C 0.1146(5) 0.4002(3) 0.0110(2) 0.0296(9) Uani 1 1 d . . . . .
H7A H 0.012854 0.412487 -0.004412 0.035 Uiso 1 1 calc R U . . .
H7B H 0.145577 0.412892 0.064578 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2249(6) 0.5254(3) 0.0008(3) 0.0433(12) Uani 1 1 d . . . . .
H8A H 0.135924 0.550292 0.004669 0.065 Uiso 1 1 calc R U . . .
H8B H 0.273264 0.557504 -0.030111 0.065 Uiso 1 1 calc R U . . .
H8C H 0.285086 0.519849 0.050661 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1130(5) 0.4552(3) -0.1106(3) 0.0359(10) Uani 1 1 d . . . . .
H9A H 0.168348 0.483067 -0.141054 0.054 Uiso 1 1 calc R U . . .
H9B H 0.025547 0.483711 -0.110632 0.054 Uiso 1 1 calc R U . . .
H9C H 0.090107 0.403136 -0.131232 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4152(6) 0.1962(3) -0.0653(3) 0.0468(15) Uani 1 1 d . . . . .
H10A H 0.449624 0.143481 -0.049216 0.056 Uiso 1 1 calc R U . . .
H10B H 0.388997 0.196805 -0.120399 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6274(8) 0.2548(4) -0.0896(4) 0.0640(18) Uani 1 1 d . . . . .
H11A H 0.575192 0.261989 -0.141035 0.096 Uiso 1 1 calc R U . . .
H11B H 0.679509 0.205717 -0.085569 0.096 Uiso 1 1 calc R U . . .
H11C H 0.693816 0.297897 -0.075602 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6056(6) 0.2343(3) 0.0367(3) 0.0482(14) Uani 1 1 d . . . . .
H12A H 0.671224 0.276539 0.055542 0.072 Uiso 1 1 calc R U . . .
H12B H 0.658565 0.185974 0.035649 0.072 Uiso 1 1 calc R U . . .
H12C H 0.538768 0.227774 0.069444 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4959(4) 0.3987(2) 0.0705(2) 0.0192(7) Uani 1 1 d . . . . .
C14 C 0.6230(4) 0.4383(2) 0.0893(2) 0.0197(7) Uani 1 1 d . . . . .
H14 H 0.660729 0.462006 0.051091 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6970(4) 0.4442(2) 0.1636(2) 0.0204(7) Uani 1 1 d . . . . .
C16 C 0.6366(4) 0.4103(2) 0.2194(2) 0.0198(7) Uani 1 1 d . . . . .
C17 C 0.5055(4) 0.3702(2) 0.2013(2) 0.0213(8) Uani 1 1 d . . . . .
C18 C 0.4393(4) 0.3656(2) 0.1266(2) 0.0202(7) Uani 1 1 d . . . . .
H18 H 0.351935 0.338843 0.113346 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8437(4) 0.4831(2) 0.1818(2) 0.0243(8) Uani 1 1 d . . . . .
C20 C 0.8888(5) 0.5106(4) 0.1108(3) 0.0484(15) Uani 1 1 d . . . . .
H20A H 0.892254 0.466100 0.077979 0.073 Uiso 1 1 calc R U . . .
H20B H 0.982343 0.534662 0.124174 0.073 Uiso 1 1 calc R U . . .
H20C H 0.820503 0.548703 0.084890 0.073 Uiso 1 1 calc R U . . .
C21 C 0.9543(5) 0.4254(3) 0.2213(4) 0.0476(14) Uani 1 1 d . . . . .
H21A H 0.951241 0.378356 0.190973 0.071 Uiso 1 1 calc R U . . .
H21B H 0.934468 0.411847 0.269916 0.071 Uiso 1 1 calc R U . . .
H21C H 1.048225 0.448938 0.228520 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8414(5) 0.5565(3) 0.2287(3) 0.0310(10) Uani 1 1 d . . . . .
H22A H 0.932378 0.583303 0.234966 0.047 Uiso 1 1 calc R U . . .
H22B H 0.824529 0.542197 0.277695 0.047 Uiso 1 1 calc R U . . .
H22C H 0.765965 0.591088 0.203431 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4408(4) 0.3298(2) 0.2611(2) 0.0251(8) Uani 1 1 d . . . . .
C24 C 0.5399(5) 0.2642(3) 0.2969(3) 0.0339(10) Uani 1 1 d . . . . .
H24A H 0.551468 0.226785 0.258452 0.051 Uiso 1 1 calc R U . . .
H24B H 0.499404 0.238010 0.334821 0.051 Uiso 1 1 calc R U . . .
H24C H 0.631987 0.286135 0.320153 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4136(5) 0.3879(3) 0.3198(3) 0.0343(10) Uani 1 1 d . . . . .
H25A H 0.378194 0.360166 0.358684 0.051 Uiso 1 1 calc R U . . .
H25B H 0.343536 0.426182 0.296105 0.051 Uiso 1 1 calc R U . . .
H25C H 0.501862 0.414471 0.342144 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2992(5) 0.2918(3) 0.2268(3) 0.0356(11) Uani 1 1 d . . . . .
H26A H 0.259687 0.267775 0.266202 0.053 Uiso 1 1 calc R U . . .
H26B H 0.313491 0.251895 0.191007 0.053 Uiso 1 1 calc R U . . .
H26C H 0.233796 0.331279 0.201073 0.053 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9780(2) 0.18220(15) 0.19550(16) 0.1088(10) Uani 1 1 d . . . . .
Cl3 Cl 0.76261(16) 0.07623(11) 0.21453(10) 0.0646(5) Uani 1 1 d . . . . .
C27 C 0.9436(5) 0.0914(3) 0.2266(3) 0.0435(12) Uani 1 1 d . . . . .
D27A D 0.988715 0.086270 0.280071 0.052 Uiso 1 1 calc R U . . .
D27B D 0.984436 0.051345 0.198732 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72044(13) 0.54036(7) 0.40549(6) 0.0355(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C1 2.106(4) . ?
Sb1 C13 2.141(4) . ?
Sb1 N1 2.398(4) . ?
Sb1 N2 2.453(4) . ?
O1 C16 1.373(4) . ?
O1 H1O 0.909(6) . ?
N1 C8 1.465(6) . ?
N1 C9 1.478(5) . ?
N1 C7 1.501(6) . ?
N2 C10 1.470(7) . ?
N2 C11 1.472(8) . ?
N2 C12 1.475(7) . ?
C1 C2 1.390(7) . ?
C1 C6 1.396(6) . ?
C2 C3 1.397(7) . ?
C2 C7 1.508(6) . ?
C3 C4 1.371(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.512(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(5) . ?
C13 C18 1.389(5) . ?
C14 C15 1.404(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(5) . ?
C15 C19 1.544(5) . ?
C16 C17 1.422(5) . ?
C17 C18 1.387(5) . ?
C17 C23 1.543(6) . ?
C18 H18 0.9500 . ?
C19 C21 1.528(7) . ?
C19 C22 1.534(6) . ?
C19 C20 1.536(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.531(6) . ?
C23 C25 1.534(6) . ?
C23 C24 1.536(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl2 C27 1.722(6) . ?
Cl3 C27 1.742(5) . ?
C27 D27A 0.9900 . ?
C27 D27B 0.9900 . ?

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
C1 Sb1 C13 95.52(15) . . ?
C1 Sb1 N1 74.59(15) . . ?
C13 Sb1 N1 90.80(13) . . ?
C1 Sb1 N2 74.41(18) . . ?
C13 Sb1 N2 90.55(14) . . ?
N1 Sb1 N2 148.95(14) . . ?
C16 O1 H1O 118(3) . . ?
C8 N1 C9 110.9(4) . . ?
C8 N1 C7 110.2(4) . . ?
C9 N1 C7 108.8(4) . . ?
C8 N1 Sb1 114.0(3) . . ?
C9 N1 Sb1 104.6(3) . . ?
C7 N1 Sb1 108.1(2) . . ?
C10 N2 C11 110.6(5) . . ?
C10 N2 C12 110.8(5) . . ?
C11 N2 C12 109.0(5) . . ?
C10 N2 Sb1 104.2(3) . . ?
C11 N2 Sb1 110.1(4) . . ?
C12 N2 Sb1 112.2(3) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 Sb1 120.8(3) . . ?
C6 C1 Sb1 119.1(4) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 C7 117.4(4) . . ?
C3 C2 C7 122.7(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C10 123.2(5) . . ?
C1 C6 C10 117.2(4) . . ?
N1 C7 C2 110.9(3) . . ?
N1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.3(4) . . ?
N2 C10 H10A 109.6 . . ?
C6 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.2(3) . . ?
C14 C13 Sb1 119.6(3) . . ?
C18 C13 Sb1 120.9(3) . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C19 119.9(3) . . ?
C16 C15 C19 122.0(3) . . ?
O1 C16 C15 120.5(3) . . ?
O1 C16 C17 117.9(3) . . ?
C15 C16 C17 121.4(3) . . ?
C18 C17 C16 117.4(4) . . ?
C18 C17 C23 120.4(3) . . ?
C16 C17 C23 122.1(3) . . ?
C17 C18 C13 122.5(3) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C21 C19 C22 111.2(4) . . ?
C21 C19 C20 107.9(4) . . ?
C22 C19 C20 105.3(4) . . ?
C21 C19 C15 110.0(4) . . ?
C22 C19 C15 110.8(3) . . ?
C20 C19 C15 111.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 107.2(4) . . ?
C26 C23 C24 106.7(4) . . ?
C25 C23 C24 111.4(4) . . ?
C26 C23 C17 111.4(3) . . ?
C25 C23 C17 111.3(3) . . ?
C24 C23 C17 108.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2 C27 Cl3 110.8(3) . . ?
Cl2 C27 D27A 109.5 . . ?
Cl3 C27 D27A 109.5 . . ?
Cl2 C27 D27B 109.5 . . ?
Cl3 C27 D27B 109.5 . . ?
D27A C27 D27B 108.1 . . ?

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
C6 C1 C2 C3 1.8(6) . . . . ?
Sb1 C1 C2 C3 -177.8(3) . . . . ?
C6 C1 C2 C7 178.4(4) . . . . ?
Sb1 C1 C2 C7 -1.3(5) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C7 C2 C3 C4 -177.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C10 -176.3(5) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
Sb1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C10 175.2(4) . . . . ?
Sb1 C1 C6 C10 -5.1(5) . . . . ?
C8 N1 C7 C2 -155.4(4) . . . . ?
C9 N1 C7 C2 82.9(4) . . . . ?
Sb1 N1 C7 C2 -30.2(4) . . . . ?
C1 C2 C7 N1 23.0(5) . . . . ?
C3 C2 C7 N1 -160.5(4) . . . . ?
C11 N2 C10 C6 -158.3(4) . . . . ?
C12 N2 C10 C6 80.8(5) . . . . ?
Sb1 N2 C10 C6 -40.1(5) . . . . ?
C5 C6 C10 N2 -149.8(5) . . . . ?
C1 C6 C10 N2 33.9(6) . . . . ?
C18 C13 C14 C15 1.4(5) . . . . ?
Sb1 C13 C14 C15 -171.2(3) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C13 C14 C15 C19 175.1(3) . . . . ?
C14 C15 C16 O1 175.2(3) . . . . ?
C19 C15 C16 O1 -1.4(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C19 C15 C16 C17 -175.8(4) . . . . ?
O1 C16 C17 C18 -174.4(3) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
O1 C16 C17 C23 2.9(5) . . . . ?
C15 C16 C17 C23 177.4(4) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C23 C17 C18 C13 -177.7(3) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
Sb1 C13 C18 C17 172.2(3) . . . . ?
C14 C15 C19 C21 -120.0(5) . . . . ?
C16 C15 C19 C21 56.7(5) . . . . ?
C14 C15 C19 C22 116.6(4) . . . . ?
C16 C15 C19 C22 -66.8(5) . . . . ?
C14 C15 C19 C20 -0.3(6) . . . . ?
C16 C15 C19 C20 176.3(4) . . . . ?
C18 C17 C23 C26 -3.2(5) . . . . ?
C16 C17 C23 C26 179.5(4) . . . . ?
C18 C17 C23 C25 -122.8(4) . . . . ?
C16 C17 C23 C25 60.0(5) . . . . ?
C18 C17 C23 C24 114.1(4) . . . . ?
C16 C17 C23 C24 -63.1(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_12p
_database_code_depnum_ccdc_archive 'CCDC 2335996'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H2 B2 F30 N, C26 H40 N2 O Sb'
_chemical_formula_sum            'C62 H42 B2 F30 N3 O Sb'
_chemical_formula_weight         1558.35
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   11.7279(12)
_cell_length_b                   14.3207(15)
_cell_length_c                   19.0667(19)
_cell_angle_alpha                88.065(4)
_cell_angle_beta                 81.938(4)
_cell_angle_gamma                78.543(4)
_cell_volume                     3107.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.6078
_cell_measurement_theta_max      27.4573
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0430994
_diffrn_orient_matrix_UB_21      -0.0176319
_diffrn_orient_matrix_UB_31      0.0744581
_diffrn_orient_matrix_UB_12      -0.0088043
_diffrn_orient_matrix_UB_22      0.0705033
_diffrn_orient_matrix_UB_32      0.0053245
_diffrn_orient_matrix_UB_13      -0.0491681
_diffrn_orient_matrix_UB_23      -0.0078322
_diffrn_orient_matrix_UB_33      0.0180880


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1548
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.944

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0351
_diffrn_reflns_av_r_equivalents  0.0378
_diffrn_reflns_number            48676
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             14171
_reflns_number_gt                12665
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

_vrf_PLAT420_12p                 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1O      .     Please Check 
RESPONSE:  the atom H1O is visible in the residual density Fourier map. 
Its geometry was not constrained except for the O-H distance with the use 
of the DFIX command.
;
# end Validation Reply Form

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+2.7108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14171
_refine_ls_number_parameters     953
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.061

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
F1 F 0.45447(11) 0.47726(9) 0.26640(7) 0.0346(3) Uani 1 1 d . . . . .
F2 F 0.39925(13) 0.64656(10) 0.20941(9) 0.0453(4) Uani 1 1 d . . . . .
F3 F 0.53903(14) 0.70400(10) 0.09668(9) 0.0478(4) Uani 1 1 d . . . . .
F4 F 0.74335(14) 0.58558(10) 0.04548(8) 0.0442(4) Uani 1 1 d . . . . .
F5 F 0.80349(11) 0.41465(9) 0.10192(6) 0.0287(3) Uani 1 1 d . . . . .
F6 F 0.68655(12) 0.44600(9) 0.33479(7) 0.0323(3) Uani 1 1 d . . . . .
F7 F 0.87033(14) 0.48736(11) 0.38564(8) 0.0444(4) Uani 1 1 d . . . . .
F8 F 1.09311(14) 0.40714(12) 0.32964(9) 0.0510(4) Uani 1 1 d . . . . .
F9 F 1.12649(12) 0.28624(12) 0.21826(9) 0.0475(4) Uani 1 1 d . . . . .
F10 F 0.94949(11) 0.24906(10) 0.16288(7) 0.0321(3) Uani 1 1 d . . . . .
F11 F 0.81711(12) 0.13156(9) 0.22649(6) 0.0298(3) Uani 1 1 d . . . . .
F12 F 0.87601(14) 0.00134(9) 0.12557(8) 0.0406(3) Uani 1 1 d . . . . .
F13 F 0.79852(15) 0.03731(10) -0.00302(7) 0.0448(4) Uani 1 1 d . . . . .
F14 F 0.65712(14) 0.20704(11) -0.02565(7) 0.0423(4) Uani 1 1 d . . . . .
F15 F 0.59523(12) 0.33729(9) 0.07361(7) 0.0312(3) Uani 1 1 d . . . . .
F16 F 0.27538(12) 0.18388(10) 0.31117(7) 0.0357(3) Uani 1 1 d . . . . .
F17 F 0.10658(12) 0.23586(11) 0.41648(8) 0.0421(4) Uani 1 1 d . . . . .
F18 F 0.14620(13) 0.32584(12) 0.53166(8) 0.0444(4) Uani 1 1 d . . . . .
F19 F 0.36433(13) 0.36246(11) 0.53702(7) 0.0376(3) Uani 1 1 d . . . . .
F20 F 0.53731(11) 0.30962(10) 0.43247(6) 0.0292(3) Uani 1 1 d . . . . .
F21 F 0.37614(11) 0.32583(9) 0.21984(7) 0.0289(3) Uani 1 1 d . . . . .
F22 F 0.31304(13) 0.28417(11) 0.09717(7) 0.0426(4) Uani 1 1 d . . . . .
F23 F 0.39655(14) 0.10851(13) 0.03864(8) 0.0535(4) Uani 1 1 d . . . . .
F24 F 0.54683(13) -0.02197(11) 0.10490(8) 0.0412(3) Uani 1 1 d . . . . .
F25 F 0.61245(11) 0.01738(9) 0.22513(6) 0.0288(3) Uani 1 1 d . . . . .
F26 F 0.45804(13) 0.03472(10) 0.35294(8) 0.0395(3) Uani 1 1 d . . . . .
F27 F 0.55689(19) -0.09750(11) 0.43935(9) 0.0654(5) Uani 1 1 d . . . . .
F28 F 0.7635(2) -0.08402(13) 0.48500(10) 0.0826(7) Uani 1 1 d . . . . .
F29 F 0.86806(16) 0.06555(13) 0.44169(9) 0.0620(5) Uani 1 1 d . . . . .
F30 F 0.76903(12) 0.19911(10) 0.35885(7) 0.0338(3) Uani 1 1 d . . . . .
N3 N 0.59370(15) 0.29850(12) 0.28502(9) 0.0203(3) Uani 1 1 d . . . . .
H3A H 0.630871 0.303609 0.323118 0.024 Uiso 1 1 calc R U . . .
H3B H 0.532260 0.348904 0.288019 0.024 Uiso 1 1 calc R U . . .
C27 C 0.63278(18) 0.43352(14) 0.18672(10) 0.0208(4) Uani 1 1 d . . . . .
C28 C 0.53112(19) 0.49837(16) 0.21089(12) 0.0263(4) Uani 1 1 d . . . . .
C29 C 0.4987(2) 0.58807(16) 0.18177(13) 0.0312(5) Uani 1 1 d . . . . .
C30 C 0.5687(2) 0.61780(16) 0.12546(13) 0.0324(5) Uani 1 1 d . . . . .
C31 C 0.6718(2) 0.55768(16) 0.10009(12) 0.0289(5) Uani 1 1 d . . . . .
C32 C 0.70121(19) 0.46931(15) 0.13078(11) 0.0238(4) Uani 1 1 d . . . . .
C33 C 0.80556(18) 0.34041(15) 0.24803(11) 0.0223(4) Uani 1 1 d . . . . .
C34 C 0.79512(19) 0.40194(15) 0.30474(11) 0.0252(4) Uani 1 1 d . . . . .
C35 C 0.8882(2) 0.42427(16) 0.33296(12) 0.0320(5) Uani 1 1 d . . . . .
C36 C 1.0004(2) 0.38410(18) 0.30466(14) 0.0350(6) Uani 1 1 d . . . . .
C37 C 1.01730(19) 0.32362(17) 0.24858(13) 0.0326(5) Uani 1 1 d . . . . .
C38 C 0.92137(19) 0.30464(16) 0.22082(11) 0.0258(4) Uani 1 1 d . . . . .
C39 C 0.70810(17) 0.24443(14) 0.15553(10) 0.0203(4) Uani 1 1 d . . . . .
C40 C 0.77673(18) 0.15457(15) 0.16388(11) 0.0227(4) Uani 1 1 d . . . . .
C41 C 0.8082(2) 0.08546(15) 0.11284(12) 0.0272(5) Uani 1 1 d . . . . .
C42 C 0.7694(2) 0.10300(16) 0.04791(11) 0.0287(5) Uani 1 1 d . . . . .
C43 C 0.6983(2) 0.18926(16) 0.03694(11) 0.0282(5) Uani 1 1 d . . . . .
C44 C 0.66878(18) 0.25618(15) 0.08976(11) 0.0229(4) Uani 1 1 d . . . . .
C45 C 0.41609(18) 0.24608(14) 0.36417(10) 0.0208(4) Uani 1 1 d . . . . .
C46 C 0.30348(19) 0.22932(16) 0.36485(11) 0.0254(4) Uani 1 1 d . . . . .
C47 C 0.21326(19) 0.25521(17) 0.41980(12) 0.0291(5) Uani 1 1 d . . . . .
C48 C 0.2328(2) 0.30034(17) 0.47797(12) 0.0302(5) Uani 1 1 d . . . . .
C49 C 0.3428(2) 0.31863(16) 0.48077(11) 0.0267(5) Uani 1 1 d . . . . .
C50 C 0.42996(18) 0.29128(15) 0.42484(11) 0.0226(4) Uani 1 1 d . . . . .
C51 C 0.49488(17) 0.17369(15) 0.23058(10) 0.0205(4) Uani 1 1 d . . . . .
C52 C 0.41925(18) 0.23729(15) 0.19339(11) 0.0232(4) Uani 1 1 d . . . . .
C53 C 0.38512(19) 0.21798(18) 0.13009(12) 0.0294(5) Uani 1 1 d . . . . .
C54 C 0.4274(2) 0.13004(19) 0.10024(12) 0.0331(5) Uani 1 1 d . . . . .
C55 C 0.50315(19) 0.06398(16) 0.13388(12) 0.0285(5) Uani 1 1 d . . . . .
C56 C 0.53464(18) 0.08649(15) 0.19745(11) 0.0227(4) Uani 1 1 d . . . . .
C57 C 0.60918(19) 0.12269(15) 0.34892(10) 0.0237(4) Uani 1 1 d . . . . .
C58 C 0.5605(2) 0.04518(16) 0.37337(12) 0.0315(5) Uani 1 1 d . . . . .
C59 C 0.6103(3) -0.02375(17) 0.41860(13) 0.0446(7) Uani 1 1 d . . . . .
C60 C 0.7136(3) -0.0168(2) 0.44163(14) 0.0500(8) Uani 1 1 d . . . . .
C61 C 0.7663(3) 0.05759(19) 0.41983(13) 0.0422(6) Uani 1 1 d . . . . .
C62 C 0.7133(2) 0.12605(16) 0.37506(11) 0.0300(5) Uani 1 1 d . . . . .
B1 B 0.6843(2) 0.32545(16) 0.21776(12) 0.0196(4) Uani 1 1 d . . . . .
B2 B 0.5318(2) 0.20708(16) 0.30416(12) 0.0198(4) Uani 1 1 d . . . . .
Sb1 Sb -0.04436(2) 0.62947(2) 0.21966(2) 0.02177(4) Uani 1 1 d . . . . .
O1 O 0.2819(2) 0.82330(19) 0.37407(12) 0.0635(7) Uani 1 1 d D . . . .
H1O H 0.295(4) 0.871(2) 0.360(2) 0.076 Uiso 1 1 d D U . . .
N1 N 0.11160(16) 0.55643(13) 0.13192(10) 0.0263(4) Uani 1 1 d . . . . .
N2 N -0.21496(17) 0.75511(14) 0.25340(10) 0.0300(4) Uani 1 1 d . . . . .
C1 C -0.06635(19) 0.71237(14) 0.12800(11) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.02324(19) 0.69994(15) 0.07096(11) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.0041(2) 0.74834(16) 0.00811(12) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.064079 0.740522 -0.031495 0.039 Uiso 1 1 calc R U . . .
C4 C -0.1030(2) 0.80815(17) 0.00357(12) 0.0380(6) Uani 1 1 d . . . . .
H4 H -0.116004 0.841063 -0.039568 0.046 Uiso 1 1 calc R U . . .
C5 C -0.1915(2) 0.82092(17) 0.06066(12) 0.0342(5) Uani 1 1 d . . . . .
H5 H -0.264207 0.862684 0.056692 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1736(2) 0.77239(15) 0.12381(11) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.1368(2) 0.63422(17) 0.08243(12) 0.0296(5) Uani 1 1 d . . . . .
H7A H 0.178112 0.606940 0.036601 0.035 Uiso 1 1 calc R U . . .
H7B H 0.188306 0.670437 0.102311 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2184(2) 0.50850(19) 0.16125(14) 0.0376(6) Uani 1 1 d . . . . .
H8A H 0.279843 0.483741 0.122408 0.056 Uiso 1 1 calc R U . . .
H8B H 0.200331 0.455730 0.192096 0.056 Uiso 1 1 calc R U . . .
H8C H 0.245785 0.554231 0.188711 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0629(2) 0.48651(17) 0.09572(13) 0.0333(5) Uani 1 1 d . . . . .
H9A H 0.039644 0.439026 0.130114 0.050 Uiso 1 1 calc R U . . .
H9B H 0.122708 0.454683 0.058407 0.050 Uiso 1 1 calc R U . . .
H9C H -0.005777 0.519497 0.074671 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2676(2) 0.77647(17) 0.18674(12) 0.0307(5) Uani 1 1 d . . . . .
H10A H -0.318324 0.840727 0.189681 0.037 Uiso 1 1 calc R U . . .
H10B H -0.317317 0.729713 0.180664 0.037 Uiso 1 1 calc R U . . .
C11 C -0.1845(2) 0.84265(19) 0.27842(14) 0.0424(6) Uani 1 1 d . . . . .
H11A H -0.143141 0.827413 0.319832 0.064 Uiso 1 1 calc R U . . .
H11B H -0.256518 0.890064 0.291446 0.064 Uiso 1 1 calc R U . . .
H11C H -0.133786 0.868402 0.240545 0.064 Uiso 1 1 calc R U . . .
C12 C -0.2970(3) 0.7187(2) 0.30859(16) 0.0554(8) Uani 1 1 d . . . . .
H12A H -0.369283 0.766821 0.318522 0.083 Uiso 1 1 calc R U . . .
H12B H -0.260418 0.704955 0.351918 0.083 Uiso 1 1 calc R U . . .
H12C H -0.315772 0.660283 0.291941 0.083 Uiso 1 1 calc R U . . .
C13 C 0.07173(19) 0.69728(16) 0.26571(11) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.1146(2) 0.65456(16) 0.32588(11) 0.0275(5) Uani 1 1 d . . . . .
H14 H 0.092718 0.596579 0.342801 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1885(2) 0.69411(18) 0.36206(12) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.2138(2) 0.7812(2) 0.33623(13) 0.0385(6) Uani 1 1 d . . . . .
C17 C 0.1723(2) 0.8275(2) 0.27611(13) 0.0403(6) Uani 1 1 d . . . . .
C18 C 0.1027(2) 0.78208(17) 0.24094(12) 0.0321(5) Uani 1 1 d . . . . .
H18 H 0.075645 0.809922 0.198862 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2330(8) 0.6495(6) 0.4279(5) 0.0253(12) Uani 0.531(3) 1 d . U P A 1
C20 C 0.3731(6) 0.6268(5) 0.4151(3) 0.035(2) Uani 0.531(3) 1 d . U P A 1
H20A H 0.400506 0.590779 0.371096 0.053 Uiso 0.531(3) 1 calc R U P A 1
H20B H 0.402720 0.588997 0.454866 0.053 Uiso 0.531(3) 1 calc R U P A 1
H20C H 0.402093 0.686637 0.411411 0.053 Uiso 0.531(3) 1 calc R U P A 1
C21 C 0.2023(5) 0.5483(5) 0.4408(4) 0.034(2) Uani 0.531(3) 1 d . U P A 1
H21A H 0.116881 0.554428 0.451375 0.051 Uiso 0.531(3) 1 calc R U P A 1
H21B H 0.239250 0.517537 0.480905 0.051 Uiso 0.531(3) 1 calc R U P A 1
H21C H 0.231361 0.509497 0.398279 0.051 Uiso 0.531(3) 1 calc R U P A 1
C22 C 0.197(2) 0.7074(16) 0.4927(15) 0.038(2) Uani 0.531(3) 1 d . U P A 1
H22A H 0.225416 0.767480 0.485392 0.056 Uiso 0.531(3) 1 calc R U P A 1
H22B H 0.231070 0.672350 0.532372 0.056 Uiso 0.531(3) 1 calc R U P A 1
H22C H 0.111373 0.720948 0.503490 0.056 Uiso 0.531(3) 1 calc R U P A 1
C19B C 0.2613(15) 0.6475(16) 0.4193(11) 0.0253(12) Uani 0.216(3) 1 d . U P A 2
C20B C 0.3889(19) 0.6511(15) 0.4041(12) 0.035(2) Uani 0.216(3) 1 d . U P A 2
H20D H 0.423501 0.616007 0.360512 0.053 Uiso 0.216(3) 1 calc R U P A 2
H20E H 0.428917 0.622161 0.443594 0.053 Uiso 0.216(3) 1 calc R U P A 2
H20F H 0.398001 0.717630 0.398196 0.053 Uiso 0.216(3) 1 calc R U P A 2
C21B C 0.2365(16) 0.5479(16) 0.4274(11) 0.034(2) Uani 0.216(3) 1 d . U P A 2
H21D H 0.154063 0.551045 0.447097 0.051 Uiso 0.216(3) 1 calc R U P A 2
H21E H 0.287213 0.511057 0.459470 0.051 Uiso 0.216(3) 1 calc R U P A 2
H21F H 0.252238 0.517026 0.381043 0.051 Uiso 0.216(3) 1 calc R U P A 2
C22B C 0.200(5) 0.693(4) 0.495(3) 0.038(2) Uani 0.216(3) 1 d . U P A 2
H22D H 0.219303 0.756000 0.499081 0.056 Uiso 0.216(3) 1 calc R U P A 2
H22E H 0.230048 0.651391 0.533013 0.056 Uiso 0.216(3) 1 calc R U P A 2
H22F H 0.115151 0.698891 0.498653 0.056 Uiso 0.216(3) 1 calc R U P A 2
C19C C 0.2300(17) 0.6262(11) 0.4313(10) 0.0253(12) Uani 0.253(3) 1 d . U P A 3
C20C C 0.3594(14) 0.5947(10) 0.4224(9) 0.035(2) Uani 0.253(3) 1 d . U P A 3
H20G H 0.380740 0.543558 0.456489 0.053 Uiso 0.253(3) 1 calc R U P A 3
H20H H 0.395766 0.648507 0.430802 0.053 Uiso 0.253(3) 1 calc R U P A 3
H20I H 0.387205 0.571074 0.374173 0.053 Uiso 0.253(3) 1 calc R U P A 3
C21C C 0.1662(14) 0.5480(16) 0.4503(11) 0.034(2) Uani 0.253(3) 1 d . U P A 3
H21G H 0.194544 0.513892 0.491849 0.051 Uiso 0.253(3) 1 calc R U P A 3
H21H H 0.179631 0.503882 0.410449 0.051 Uiso 0.253(3) 1 calc R U P A 3
H21I H 0.081969 0.574282 0.461205 0.051 Uiso 0.253(3) 1 calc R U P A 3
C22C C 0.172(2) 0.703(3) 0.495(2) 0.038(2) Uani 0.253(3) 1 d . U P A 3
H22G H 0.086037 0.715613 0.498146 0.056 Uiso 0.253(3) 1 calc R U P A 3
H22H H 0.199842 0.763048 0.484683 0.056 Uiso 0.253(3) 1 calc R U P A 3
H22I H 0.195060 0.677175 0.540259 0.056 Uiso 0.253(3) 1 calc R U P A 3
C23 C 0.1933(11) 0.9254(10) 0.2497(7) 0.037(2) Uani 0.346(3) 1 d D . P B 1
C24 C 0.137(2) 1.0031(15) 0.3048(13) 0.062(3) Uani 0.346(3) 1 d D . P B 1
H24A H 0.151461 1.065016 0.286451 0.093 Uiso 0.346(3) 1 calc R U P B 1
H24B H 0.170952 0.988376 0.348857 0.093 Uiso 0.346(3) 1 calc R U P B 1
H24C H 0.051940 1.005417 0.314069 0.093 Uiso 0.346(3) 1 calc R U P B 1
C25 C 0.1446(11) 0.9571(13) 0.1800(8) 0.053(3) Uani 0.346(3) 1 d D . P B 1
H25A H 0.185202 0.913082 0.142085 0.079 Uiso 0.346(3) 1 calc R U P B 1
H25B H 0.157415 1.021564 0.167561 0.079 Uiso 0.346(3) 1 calc R U P B 1
H25C H 0.060340 0.956890 0.185815 0.079 Uiso 0.346(3) 1 calc R U P B 1
C26 C 0.3269(12) 0.9201(10) 0.2326(12) 0.061(3) Uani 0.346(3) 1 d D . P B 1
H26A H 0.360119 0.871054 0.196782 0.091 Uiso 0.346(3) 1 calc R U P B 1
H26B H 0.363442 0.904025 0.275713 0.091 Uiso 0.346(3) 1 calc R U P B 1
H26C H 0.341976 0.981951 0.214335 0.091 Uiso 0.346(3) 1 calc R U P B 1
C23B C 0.1780(15) 0.9405(16) 0.2567(10) 0.037(2) Uani 0.319(3) 1 d D . P B 2
C24B C 0.120(3) 1.007(2) 0.3186(15) 0.062(3) Uani 0.319(3) 1 d D . P B 2
H24D H 0.166938 0.995143 0.357766 0.093 Uiso 0.319(3) 1 calc R U P B 2
H24E H 0.040732 0.995815 0.334695 0.093 Uiso 0.319(3) 1 calc R U P B 2
H24F H 0.114876 1.073740 0.302891 0.093 Uiso 0.319(3) 1 calc R U P B 2
C25B C 0.1133(15) 0.9746(15) 0.1929(10) 0.053(3) Uani 0.319(3) 1 d D . P B 2
H25D H 0.028783 0.992541 0.208884 0.079 Uiso 0.319(3) 1 calc R U P B 2
H25E H 0.127826 0.923174 0.158213 0.079 Uiso 0.319(3) 1 calc R U P B 2
H25F H 0.141978 1.029952 0.170875 0.079 Uiso 0.319(3) 1 calc R U P B 2
C26B C 0.3090(17) 0.9449(14) 0.2376(17) 0.061(3) Uani 0.319(3) 1 d D . P B 2
H26D H 0.317495 1.011638 0.232597 0.091 Uiso 0.319(3) 1 calc R U P B 2
H26E H 0.340172 0.911687 0.192793 0.091 Uiso 0.319(3) 1 calc R U P B 2
H26F H 0.352559 0.914307 0.275193 0.091 Uiso 0.319(3) 1 calc R U P B 2
C23C C 0.2267(10) 0.9092(11) 0.2466(8) 0.037(2) Uani 0.335(3) 1 d D . P B 3
C24C C 0.1777(14) 0.9903(13) 0.3000(11) 0.062(3) Uani 0.335(3) 1 d D . P B 3
H24G H 0.092252 1.007752 0.301658 0.093 Uiso 0.335(3) 1 calc R U P B 3
H24H H 0.212781 1.045720 0.285350 0.093 Uiso 0.335(3) 1 calc R U P B 3
H24I H 0.196916 0.968988 0.347109 0.093 Uiso 0.335(3) 1 calc R U P B 3
C25C C 0.1764(15) 0.9433(18) 0.1777(9) 0.053(3) Uani 0.335(3) 1 d D . P B 3
H25G H 0.216422 0.900645 0.138929 0.079 Uiso 0.335(3) 1 calc R U P B 3
H25H H 0.188658 1.008176 0.166494 0.079 Uiso 0.335(3) 1 calc R U P B 3
H25I H 0.092155 0.942848 0.183979 0.079 Uiso 0.335(3) 1 calc R U P B 3
C26C C 0.3614(10) 0.8924(11) 0.2293(12) 0.061(3) Uani 0.335(3) 1 d D . P B 3
H26G H 0.396616 0.877228 0.273023 0.091 Uiso 0.335(3) 1 calc R U P B 3
H26H H 0.384588 0.950135 0.207767 0.091 Uiso 0.335(3) 1 calc R U P B 3
H26I H 0.388862 0.839267 0.196183 0.091 Uiso 0.335(3) 1 calc R U P B 3



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
F1 C28 1.356(3) . ?
F2 C29 1.345(3) . ?
F3 C30 1.335(2) . ?
F4 C31 1.345(3) . ?
F5 C32 1.351(2) . ?
F6 C34 1.360(3) . ?
F7 C35 1.340(3) . ?
F8 C36 1.347(3) . ?
F9 C37 1.342(3) . ?
F10 C38 1.347(3) . ?
F11 C40 1.352(2) . ?
F12 C41 1.340(2) . ?
F13 C42 1.336(2) . ?
F14 C43 1.347(2) . ?
F15 C44 1.357(2) . ?
F16 C46 1.343(3) . ?
F17 C47 1.344(3) . ?
F18 C48 1.342(2) . ?
F19 C49 1.339(3) . ?
F20 C50 1.364(2) . ?
F21 C52 1.354(2) . ?
F22 C53 1.341(3) . ?
F23 C54 1.339(3) . ?
F24 C55 1.341(3) . ?
F25 C56 1.353(2) . ?
F26 C58 1.351(3) . ?
F27 C59 1.353(3) . ?
F28 C60 1.346(3) . ?
F29 C61 1.345(3) . ?
F30 C62 1.346(3) . ?
N3 B2 1.627(3) . ?
N3 B1 1.634(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C27 C32 1.390(3) . ?
C27 C28 1.390(3) . ?
C27 B1 1.666(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.367(3) . ?
C30 C31 1.374(3) . ?
C31 C32 1.377(3) . ?
C33 C38 1.386(3) . ?
C33 C34 1.395(3) . ?
C33 B1 1.662(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.369(4) . ?
C36 C37 1.367(4) . ?
C37 C38 1.385(3) . ?
C39 C44 1.389(3) . ?
C39 C40 1.393(3) . ?
C39 B1 1.644(3) . ?
C40 C41 1.372(3) . ?
C41 C42 1.377(3) . ?
C42 C43 1.373(3) . ?
C43 C44 1.374(3) . ?
C45 C46 1.387(3) . ?
C45 C50 1.389(3) . ?
C45 B2 1.664(3) . ?
C46 C47 1.384(3) . ?
C47 C48 1.371(3) . ?
C48 C49 1.375(3) . ?
C49 C50 1.378(3) . ?
C51 C56 1.384(3) . ?
C51 C52 1.390(3) . ?
C51 B2 1.638(3) . ?
C52 C53 1.377(3) . ?
C53 C54 1.370(3) . ?
C54 C55 1.371(3) . ?
C55 C56 1.382(3) . ?
C57 C58 1.385(3) . ?
C57 C62 1.392(3) . ?
C57 B2 1.651(3) . ?
C58 C59 1.384(3) . ?
C59 C60 1.368(4) . ?
C60 C61 1.360(4) . ?
C61 C62 1.388(3) . ?
Sb1 C1 2.0964(19) . ?
Sb1 C13 2.118(2) . ?
Sb1 N1 2.3956(19) . ?
Sb1 N2 2.4374(19) . ?
O1 C16 1.380(3) . ?
O1 H1O 0.76(3) . ?
N1 C8 1.477(3) . ?
N1 C9 1.479(3) . ?
N1 C7 1.483(3) . ?
N2 C12 1.477(3) . ?
N2 C11 1.481(3) . ?
N2 C10 1.487(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.385(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C19 1.502(10) . ?
C15 C19B 1.53(2) . ?
C15 C19C 1.683(19) . ?
C16 C17 1.403(4) . ?
C17 C18 1.390(3) . ?
C17 C23C 1.498(17) . ?
C17 C23 1.528(16) . ?
C17 C23B 1.66(2) . ?
C18 H18 0.9500 . ?
C19 C22 1.48(3) . ?
C19 C21 1.565(10) . ?
C19 C20 1.595(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19B C20B 1.49(3) . ?
C19B C21B 1.51(3) . ?
C19B C22B 1.61(7) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C19C C21C 1.47(3) . ?
C19C C20C 1.48(3) . ?
C19C C22C 1.65(4) . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23 C25 1.540(4) . ?
C23 C24 1.540(4) . ?
C23 C26 1.542(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C24B 1.539(4) . ?
C23B C25B 1.539(4) . ?
C23B C26B 1.541(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C23C C24C 1.539(4) . ?
C23C C25C 1.539(4) . ?
C23C C26C 1.540(4) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 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
B2 N3 B1 133.52(16) . . ?
B2 N3 H3A 103.8 . . ?
B1 N3 H3A 103.8 . . ?
B2 N3 H3B 103.8 . . ?
B1 N3 H3B 103.8 . . ?
H3A N3 H3B 105.4 . . ?
C32 C27 C28 112.56(19) . . ?
C32 C27 B1 117.88(18) . . ?
C28 C27 B1 129.47(18) . . ?
F1 C28 C29 114.37(19) . . ?
F1 C28 C27 121.26(19) . . ?
C29 C28 C27 124.4(2) . . ?
F2 C29 C30 119.8(2) . . ?
F2 C29 C28 120.2(2) . . ?
C30 C29 C28 120.0(2) . . ?
F3 C30 C29 120.9(2) . . ?
F3 C30 C31 120.6(2) . . ?
C29 C30 C31 118.4(2) . . ?
F4 C31 C30 119.8(2) . . ?
F4 C31 C32 120.4(2) . . ?
C30 C31 C32 119.8(2) . . ?
F5 C32 C31 115.71(19) . . ?
F5 C32 C27 119.45(18) . . ?
C31 C32 C27 124.8(2) . . ?
C38 C33 C34 112.76(19) . . ?
C38 C33 B1 128.34(19) . . ?
C34 C33 B1 118.70(18) . . ?
F6 C34 C35 115.8(2) . . ?
F6 C34 C33 119.39(18) . . ?
C35 C34 C33 124.8(2) . . ?
F7 C35 C36 119.8(2) . . ?
F7 C35 C34 120.9(2) . . ?
C36 C35 C34 119.2(2) . . ?
F8 C36 C37 120.3(2) . . ?
F8 C36 C35 120.5(2) . . ?
C37 C36 C35 119.1(2) . . ?
F9 C37 C36 120.2(2) . . ?
F9 C37 C38 119.9(2) . . ?
C36 C37 C38 119.8(2) . . ?
F10 C38 C37 114.2(2) . . ?
F10 C38 C33 121.62(19) . . ?
C37 C38 C33 124.2(2) . . ?
C44 C39 C40 112.45(18) . . ?
C44 C39 B1 126.20(18) . . ?
C40 C39 B1 121.31(17) . . ?
F11 C40 C41 115.89(18) . . ?
F11 C40 C39 119.01(18) . . ?
C41 C40 C39 125.10(19) . . ?
F12 C41 C40 120.77(19) . . ?
F12 C41 C42 119.8(2) . . ?
C40 C41 C42 119.4(2) . . ?
F13 C42 C43 120.6(2) . . ?
F13 C42 C41 121.0(2) . . ?
C43 C42 C41 118.4(2) . . ?
F14 C43 C42 119.4(2) . . ?
F14 C43 C44 120.5(2) . . ?
C42 C43 C44 120.1(2) . . ?
F15 C44 C43 114.76(18) . . ?
F15 C44 C39 120.79(18) . . ?
C43 C44 C39 124.45(19) . . ?
C46 C45 C50 113.11(19) . . ?
C46 C45 B2 126.34(18) . . ?
C50 C45 B2 120.15(18) . . ?
F16 C46 C47 114.98(19) . . ?
F16 C46 C45 121.08(19) . . ?
C47 C46 C45 123.9(2) . . ?
F17 C47 C48 119.9(2) . . ?
F17 C47 C46 120.2(2) . . ?
C48 C47 C46 119.9(2) . . ?
F18 C48 C47 120.6(2) . . ?
F18 C48 C49 120.4(2) . . ?
C47 C48 C49 119.1(2) . . ?
F19 C49 C48 120.3(2) . . ?
F19 C49 C50 120.8(2) . . ?
C48 C49 C50 118.9(2) . . ?
F20 C50 C49 115.36(19) . . ?
F20 C50 C45 119.56(18) . . ?
C49 C50 C45 125.1(2) . . ?
C56 C51 C52 113.16(18) . . ?
C56 C51 B2 126.89(18) . . ?
C52 C51 B2 119.91(18) . . ?
F21 C52 C53 116.40(19) . . ?
F21 C52 C51 118.69(18) . . ?
C53 C52 C51 124.9(2) . . ?
F22 C53 C54 120.0(2) . . ?
F22 C53 C52 121.0(2) . . ?
C54 C53 C52 119.0(2) . . ?
F23 C54 C53 120.8(2) . . ?
F23 C54 C55 120.0(2) . . ?
C53 C54 C55 119.2(2) . . ?
F24 C55 C54 120.0(2) . . ?
F24 C55 C56 120.2(2) . . ?
C54 C55 C56 119.8(2) . . ?
F25 C56 C55 115.04(19) . . ?
F25 C56 C51 120.92(18) . . ?
C55 C56 C51 124.0(2) . . ?
C58 C57 C62 113.6(2) . . ?
C58 C57 B2 118.7(2) . . ?
C62 C57 B2 126.97(19) . . ?
F26 C58 C59 116.7(2) . . ?
F26 C58 C57 119.4(2) . . ?
C59 C58 C57 123.9(2) . . ?
F27 C59 C60 120.6(2) . . ?
F27 C59 C58 119.8(3) . . ?
C60 C59 C58 119.6(2) . . ?
F28 C60 C61 120.2(3) . . ?
F28 C60 C59 120.0(3) . . ?
C61 C60 C59 119.7(2) . . ?
F29 C61 C60 120.6(2) . . ?
F29 C61 C62 120.1(3) . . ?
C60 C61 C62 119.3(3) . . ?
F30 C62 C61 115.0(2) . . ?
F30 C62 C57 120.99(18) . . ?
C61 C62 C57 124.0(2) . . ?
N3 B1 C39 110.83(16) . . ?
N3 B1 C33 107.93(15) . . ?
C39 B1 C33 113.66(16) . . ?
N3 B1 C27 110.22(16) . . ?
C39 B1 C27 111.38(16) . . ?
C33 B1 C27 102.47(16) . . ?
N3 B2 C51 107.18(15) . . ?
N3 B2 C57 113.72(17) . . ?
C51 B2 C57 115.92(17) . . ?
N3 B2 C45 105.30(15) . . ?
C51 B2 C45 112.70(16) . . ?
C57 B2 C45 101.57(15) . . ?
C1 Sb1 C13 101.02(8) . . ?
C1 Sb1 N1 74.97(7) . . ?
C13 Sb1 N1 91.18(7) . . ?
C1 Sb1 N2 74.68(7) . . ?
C13 Sb1 N2 94.01(8) . . ?
N1 Sb1 N2 149.64(6) . . ?
C16 O1 H1O 116(3) . . ?
C8 N1 C9 110.17(19) . . ?
C8 N1 C7 111.01(18) . . ?
C9 N1 C7 110.40(17) . . ?
C8 N1 Sb1 113.87(14) . . ?
C9 N1 Sb1 105.56(14) . . ?
C7 N1 Sb1 105.61(13) . . ?
C12 N2 C11 110.0(2) . . ?
C12 N2 C10 110.9(2) . . ?
C11 N2 C10 109.35(19) . . ?
C12 N2 Sb1 109.44(16) . . ?
C11 N2 Sb1 113.38(15) . . ?
C10 N2 Sb1 103.68(13) . . ?
C6 C1 C2 121.74(19) . . ?
C6 C1 Sb1 118.82(15) . . ?
C2 C1 Sb1 119.22(15) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 124.2(2) . . ?
C1 C2 C7 116.82(18) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 C10 117.82(18) . . ?
C5 C6 C10 123.3(2) . . ?
N1 C7 C2 109.62(18) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.88(18) . . ?
N2 C10 H10A 109.5 . . ?
C6 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.3(2) . . ?
C18 C13 Sb1 123.81(16) . . ?
C14 C13 Sb1 116.82(16) . . ?
C13 C14 C15 122.1(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 116.3(2) . . ?
C14 C15 C19 122.3(4) . . ?
C16 C15 C19 121.3(4) . . ?
C14 C15 C19B 128.1(8) . . ?
C16 C15 C19B 114.8(8) . . ?
C14 C15 C19C 112.0(6) . . ?
C16 C15 C19C 131.7(6) . . ?
O1 C16 C15 116.6(2) . . ?
O1 C16 C17 119.6(2) . . ?
C15 C16 C17 123.8(2) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C23C 124.7(6) . . ?
C16 C17 C23C 117.1(6) . . ?
C18 C17 C23 118.7(6) . . ?
C16 C17 C23 124.4(6) . . ?
C18 C17 C23B 119.1(7) . . ?
C16 C17 C23B 122.7(7) . . ?
C13 C18 C17 121.6(2) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C22 C19 C15 115.8(11) . . ?
C22 C19 C21 110.7(11) . . ?
C15 C19 C21 110.7(7) . . ?
C22 C19 C20 106.9(12) . . ?
C15 C19 C20 109.0(5) . . ?
C21 C19 C20 102.8(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20B C19B C21B 114.1(17) . . ?
C20B C19B C15 114.3(15) . . ?
C21B C19B C15 104.7(14) . . ?
C20B C19B C22B 113(3) . . ?
C21B C19B C22B 101(2) . . ?
C15 C19B C22B 109(2) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21C C19C C20C 113.4(14) . . ?
C21C C19C C22C 101.7(18) . . ?
C20C C19C C22C 116.6(17) . . ?
C21C C19C C15 115.4(15) . . ?
C20C C19C C15 110.5(12) . . ?
C22C C19C C15 98.3(16) . . ?
C19C C20C H20G 109.5 . . ?
C19C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C19C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C19C C21C H21G 109.5 . . ?
C19C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C19C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C19C C22C H22G 109.5 . . ?
C19C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C19C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C17 C23 C25 113.9(12) . . ?
C17 C23 C24 111.2(13) . . ?
C25 C23 C24 107.0(16) . . ?
C17 C23 C26 108.4(9) . . ?
C25 C23 C26 104.9(13) . . ?
C24 C23 C26 111.3(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24B C23B C25B 107(2) . . ?
C24B C23B C26B 111.1(18) . . ?
C25B C23B C26B 109.3(19) . . ?
C24B C23B C17 112.0(17) . . ?
C25B C23B C17 110.8(15) . . ?
C26B C23B C17 106.6(12) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C17 C23C C24C 104.7(12) . . ?
C17 C23C C25C 108.4(13) . . ?
C24C C23C C25C 105.6(15) . . ?
C17 C23C C26C 118.1(10) . . ?
C24C C23C C26C 112.3(11) . . ?
C25C C23C C26C 107.0(14) . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C23C C25C H25G 109.5 . . ?
C23C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C23C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C23C C26C H26G 109.5 . . ?
C23C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C23C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 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
C32 C27 C28 F1 -178.39(19) . . . . ?
B1 C27 C28 F1 -2.0(3) . . . . ?
C32 C27 C28 C29 1.7(3) . . . . ?
B1 C27 C28 C29 178.1(2) . . . . ?
F1 C28 C29 F2 1.0(3) . . . . ?
C27 C28 C29 F2 -179.1(2) . . . . ?
F1 C28 C29 C30 -180.0(2) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
F2 C29 C30 F3 -0.9(4) . . . . ?
C28 C29 C30 F3 -179.9(2) . . . . ?
F2 C29 C30 C31 177.7(2) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
F3 C30 C31 F4 -0.4(3) . . . . ?
C29 C30 C31 F4 -178.9(2) . . . . ?
F3 C30 C31 C32 179.6(2) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
F4 C31 C32 F5 -0.7(3) . . . . ?
C30 C31 C32 F5 179.3(2) . . . . ?
F4 C31 C32 C27 -179.2(2) . . . . ?
C30 C31 C32 C27 0.8(4) . . . . ?
C28 C27 C32 F5 179.50(18) . . . . ?
B1 C27 C32 F5 2.6(3) . . . . ?
C28 C27 C32 C31 -2.1(3) . . . . ?
B1 C27 C32 C31 -179.0(2) . . . . ?
C38 C33 C34 F6 177.01(17) . . . . ?
B1 C33 C34 F6 1.6(3) . . . . ?
C38 C33 C34 C35 -1.5(3) . . . . ?
B1 C33 C34 C35 -176.90(19) . . . . ?
F6 C34 C35 F7 -1.5(3) . . . . ?
C33 C34 C35 F7 177.13(19) . . . . ?
F6 C34 C35 C36 -178.81(19) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
F7 C35 C36 F8 0.4(3) . . . . ?
C34 C35 C36 F8 177.75(19) . . . . ?
F7 C35 C36 C37 -176.7(2) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
F8 C36 C37 F9 0.4(3) . . . . ?
C35 C36 C37 F9 177.5(2) . . . . ?
F8 C36 C37 C38 -176.4(2) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
F9 C37 C38 F10 -1.0(3) . . . . ?
C36 C37 C38 F10 175.85(19) . . . . ?
F9 C37 C38 C33 -179.5(2) . . . . ?
C36 C37 C38 C33 -2.7(3) . . . . ?
C34 C33 C38 F10 -175.47(18) . . . . ?
B1 C33 C38 F10 -0.6(3) . . . . ?
C34 C33 C38 C37 3.0(3) . . . . ?
B1 C33 C38 C37 177.8(2) . . . . ?
C44 C39 C40 F11 -177.28(18) . . . . ?
B1 C39 C40 F11 4.9(3) . . . . ?
C44 C39 C40 C41 2.9(3) . . . . ?
B1 C39 C40 C41 -174.9(2) . . . . ?
F11 C40 C41 F12 -0.7(3) . . . . ?
C39 C40 C41 F12 179.1(2) . . . . ?
F11 C40 C41 C42 179.2(2) . . . . ?
C39 C40 C41 C42 -1.0(3) . . . . ?
F12 C41 C42 F13 -0.2(3) . . . . ?
C40 C41 C42 F13 179.9(2) . . . . ?
F12 C41 C42 C43 178.9(2) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
F13 C42 C43 F14 0.6(3) . . . . ?
C41 C42 C43 F14 -178.5(2) . . . . ?
F13 C42 C43 C44 179.9(2) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
F14 C43 C44 F15 1.3(3) . . . . ?
C42 C43 C44 F15 -178.0(2) . . . . ?
F14 C43 C44 C39 -179.3(2) . . . . ?
C42 C43 C44 C39 1.4(3) . . . . ?
C40 C39 C44 F15 176.24(18) . . . . ?
B1 C39 C44 F15 -6.1(3) . . . . ?
C40 C39 C44 C43 -3.1(3) . . . . ?
B1 C39 C44 C43 174.5(2) . . . . ?
C50 C45 C46 F16 -178.20(18) . . . . ?
B2 C45 C46 F16 -5.5(3) . . . . ?
C50 C45 C46 C47 0.4(3) . . . . ?
B2 C45 C46 C47 173.2(2) . . . . ?
F16 C46 C47 F17 -1.0(3) . . . . ?
C45 C46 C47 F17 -179.64(19) . . . . ?
F16 C46 C47 C48 178.7(2) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
F17 C47 C48 F18 -0.3(3) . . . . ?
C46 C47 C48 F18 -180.0(2) . . . . ?
F17 C47 C48 C49 179.3(2) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
F18 C48 C49 F19 -0.3(3) . . . . ?
C47 C48 C49 F19 -179.9(2) . . . . ?
F18 C48 C49 C50 179.82(19) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
F19 C49 C50 F20 1.8(3) . . . . ?
C48 C49 C50 F20 -178.31(19) . . . . ?
F19 C49 C50 C45 -179.59(19) . . . . ?
C48 C49 C50 C45 0.3(3) . . . . ?
C46 C45 C50 F20 177.96(17) . . . . ?
B2 C45 C50 F20 4.7(3) . . . . ?
C46 C45 C50 C49 -0.6(3) . . . . ?
B2 C45 C50 C49 -173.84(19) . . . . ?
C56 C51 C52 F21 -178.77(17) . . . . ?
B2 C51 C52 F21 -1.0(3) . . . . ?
C56 C51 C52 C53 0.2(3) . . . . ?
B2 C51 C52 C53 178.0(2) . . . . ?
F21 C52 C53 F22 0.0(3) . . . . ?
C51 C52 C53 F22 -179.0(2) . . . . ?
F21 C52 C53 C54 179.0(2) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
F22 C53 C54 F23 -0.8(4) . . . . ?
C52 C53 C54 F23 -179.8(2) . . . . ?
F22 C53 C54 C55 178.5(2) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
F23 C54 C55 F24 0.3(3) . . . . ?
C53 C54 C55 F24 -179.0(2) . . . . ?
F23 C54 C55 C56 -180.0(2) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
F24 C55 C56 F25 1.6(3) . . . . ?
C54 C55 C56 F25 -178.13(19) . . . . ?
F24 C55 C56 C51 179.22(19) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C52 C51 C56 F25 177.53(17) . . . . ?
B2 C51 C56 F25 0.0(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
B2 C51 C56 C55 -177.6(2) . . . . ?
C62 C57 C58 F26 178.76(19) . . . . ?
B2 C57 C58 F26 8.0(3) . . . . ?
C62 C57 C58 C59 -1.0(3) . . . . ?
B2 C57 C58 C59 -171.7(2) . . . . ?
F26 C58 C59 F27 0.8(3) . . . . ?
C57 C58 C59 F27 -179.5(2) . . . . ?
F26 C58 C59 C60 -179.5(2) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
F27 C59 C60 F28 0.4(4) . . . . ?
C58 C59 C60 F28 -179.3(2) . . . . ?
F27 C59 C60 C61 179.6(2) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
F28 C60 C61 F29 -0.6(4) . . . . ?
C59 C60 C61 F29 -179.8(2) . . . . ?
F28 C60 C61 C62 179.9(2) . . . . ?
C59 C60 C61 C62 0.8(4) . . . . ?
F29 C61 C62 F30 -2.3(3) . . . . ?
C60 C61 C62 F30 177.2(2) . . . . ?
F29 C61 C62 C57 178.9(2) . . . . ?
C60 C61 C62 C57 -1.7(4) . . . . ?
C58 C57 C62 F30 -177.08(19) . . . . ?
B2 C57 C62 F30 -7.2(3) . . . . ?
C58 C57 C62 C61 1.7(3) . . . . ?
B2 C57 C62 C61 171.6(2) . . . . ?
B2 N3 B1 C39 4.8(3) . . . . ?
B2 N3 B1 C33 -120.2(2) . . . . ?
B2 N3 B1 C27 128.6(2) . . . . ?
C44 C39 B1 N3 109.8(2) . . . . ?
C40 C39 B1 N3 -72.7(2) . . . . ?
C44 C39 B1 C33 -128.5(2) . . . . ?
C40 C39 B1 C33 49.0(2) . . . . ?
C44 C39 B1 C27 -13.3(3) . . . . ?
C40 C39 B1 C27 164.17(18) . . . . ?
C38 C33 B1 N3 133.7(2) . . . . ?
C34 C33 B1 N3 -51.7(2) . . . . ?
C38 C33 B1 C39 10.4(3) . . . . ?
C34 C33 B1 C39 -175.07(17) . . . . ?
C38 C33 B1 C27 -109.9(2) . . . . ?
C34 C33 B1 C27 64.6(2) . . . . ?
C32 C27 B1 N3 177.75(17) . . . . ?
C28 C27 B1 N3 1.5(3) . . . . ?
C32 C27 B1 C39 -58.8(2) . . . . ?
C28 C27 B1 C39 124.9(2) . . . . ?
C32 C27 B1 C33 63.1(2) . . . . ?
C28 C27 B1 C33 -113.2(2) . . . . ?
B1 N3 B2 C51 -39.2(3) . . . . ?
B1 N3 B2 C57 90.3(2) . . . . ?
B1 N3 B2 C45 -159.42(18) . . . . ?
C56 C51 B2 N3 118.7(2) . . . . ?
C52 C51 B2 N3 -58.7(2) . . . . ?
C56 C51 B2 C57 -9.5(3) . . . . ?
C52 C51 B2 C57 173.08(18) . . . . ?
C56 C51 B2 C45 -125.9(2) . . . . ?
C52 C51 B2 C45 56.7(2) . . . . ?
C58 C57 B2 N3 174.51(18) . . . . ?
C62 C57 B2 N3 5.1(3) . . . . ?
C58 C57 B2 C51 -60.6(2) . . . . ?
C62 C57 B2 C51 130.0(2) . . . . ?
C58 C57 B2 C45 61.9(2) . . . . ?
C62 C57 B2 C45 -107.5(2) . . . . ?
C46 C45 B2 N3 134.6(2) . . . . ?
C50 C45 B2 N3 -53.1(2) . . . . ?
C46 C45 B2 C51 18.1(3) . . . . ?
C50 C45 B2 C51 -169.61(18) . . . . ?
C46 C45 B2 C57 -106.6(2) . . . . ?
C50 C45 B2 C57 65.7(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
Sb1 C1 C2 C3 174.02(16) . . . . ?
C6 C1 C2 C7 178.9(2) . . . . ?
Sb1 C1 C2 C7 -6.6(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
Sb1 C1 C6 C5 -174.39(17) . . . . ?
C2 C1 C6 C10 176.3(2) . . . . ?
Sb1 C1 C6 C10 1.7(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C10 -175.5(2) . . . . ?
C8 N1 C7 C2 -162.81(19) . . . . ?
C9 N1 C7 C2 74.7(2) . . . . ?
Sb1 N1 C7 C2 -38.9(2) . . . . ?
C3 C2 C7 N1 -147.5(2) . . . . ?
C1 C2 C7 N1 33.1(3) . . . . ?
C12 N2 C10 C6 -155.7(2) . . . . ?
C11 N2 C10 C6 82.9(2) . . . . ?
Sb1 N2 C10 C6 -38.3(2) . . . . ?
C1 C6 C10 N2 28.5(3) . . . . ?
C5 C6 C10 N2 -155.6(2) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
Sb1 C13 C14 C15 -177.93(17) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C13 C14 C15 C19 178.7(5) . . . . ?
C13 C14 C15 C19B -167.0(9) . . . . ?
C13 C14 C15 C19C -178.3(7) . . . . ?
C14 C15 C16 O1 176.6(2) . . . . ?
C19 C15 C16 O1 0.3(6) . . . . ?
C19B C15 C16 O1 -12.6(9) . . . . ?
C19C C15 C16 O1 -2.5(9) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C19 C15 C16 C17 -178.3(5) . . . . ?
C19B C15 C16 C17 168.8(8) . . . . ?
C19C C15 C16 C17 178.9(9) . . . . ?
O1 C16 C17 C18 -179.0(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
O1 C16 C17 C23C 13.8(6) . . . . ?
C15 C16 C17 C23C -167.7(5) . . . . ?
O1 C16 C17 C23 -2.3(6) . . . . ?
C15 C16 C17 C23 176.3(5) . . . . ?
O1 C16 C17 C23B -12.6(8) . . . . ?
C15 C16 C17 C23B 166.0(7) . . . . ?
C14 C13 C18 C17 -2.3(4) . . . . ?
Sb1 C13 C18 C17 175.1(2) . . . . ?
C16 C17 C18 C13 2.6(4) . . . . ?
C23C C17 C18 C13 168.7(5) . . . . ?
C23 C17 C18 C13 -174.3(5) . . . . ?
C23B C17 C18 C13 -164.3(7) . . . . ?
C14 C15 C19 C22 -117.8(12) . . . . ?
C16 C15 C19 C22 58.4(13) . . . . ?
C14 C15 C19 C21 9.3(8) . . . . ?
C16 C15 C19 C21 -174.6(4) . . . . ?
C14 C15 C19 C20 121.6(5) . . . . ?
C16 C15 C19 C20 -62.2(7) . . . . ?
C14 C15 C19B C20B 126.2(14) . . . . ?
C16 C15 C19B C20B -43.3(19) . . . . ?
C14 C15 C19B C21B 0.6(17) . . . . ?
C16 C15 C19B C21B -168.9(10) . . . . ?
C14 C15 C19B C22B -107(3) . . . . ?
C16 C15 C19B C22B 84(2) . . . . ?
C14 C15 C19C C21C -10.9(16) . . . . ?
C16 C15 C19C C21C 168.3(10) . . . . ?
C14 C15 C19C C20C 119.4(11) . . . . ?
C16 C15 C19C C20C -61.5(15) . . . . ?
C14 C15 C19C C22C -118.1(13) . . . . ?
C16 C15 C19C C22C 61.0(16) . . . . ?
C18 C17 C23 C25 -6.9(10) . . . . ?
C16 C17 C23 C25 176.4(7) . . . . ?
C18 C17 C23 C24 114.1(14) . . . . ?
C16 C17 C23 C24 -62.6(16) . . . . ?
C18 C17 C23 C26 -123.2(10) . . . . ?
C16 C17 C23 C26 60.1(12) . . . . ?
C18 C17 C23B C24B 112.1(18) . . . . ?
C16 C17 C23B C24B -54(2) . . . . ?
C18 C17 C23B C25B -7.2(13) . . . . ?
C16 C17 C23B C25B -173.4(8) . . . . ?
C18 C17 C23B C26B -126.1(14) . . . . ?
C16 C17 C23B C26B 67.8(16) . . . . ?
C18 C17 C23C C24C 121.4(10) . . . . ?
C16 C17 C23C C24C -72.6(11) . . . . ?
C18 C17 C23C C25C 9.0(11) . . . . ?
C16 C17 C23C C25C 175.1(9) . . . . ?
C18 C17 C23C C26C -112.8(13) . . . . ?
C16 C17 C23C C26C 53.3(15) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2335993'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University Faculty of Chemistry and Chemical Engineering
Romania
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DG167
_chemical_formula_moiety         'C34 H55 N2 O Sb'
_chemical_formula_sum            'C34 H55 N2 O Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         629.55

_chemical_melting_point          ?

_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                   9.7653(3)
_cell_length_b                   21.1742(7)
_cell_length_c                   15.8732(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.8090(10)
_cell_angle_gamma                90
_cell_volume                     3223.91(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.3253
_cell_measurement_theta_max      28.2772
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.028
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328

_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            99732
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             7997
_reflns_number_gt                7161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0440
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         7997
_refine_ls_number_parameters     388
_refine_ls_number_restraints     178
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+2.2185P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'Bruker APEX4 2022.10-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.29284(2) 0.41547(2) 0.68830(2) 0.01232(3) Uani d . . . 1.000000 . .
O O1 0.37167(12) 0.70417(5) 0.65701(8) 0.0283(2) Uani d . . . 1.000000 . .
N N1 0.19965(12) 0.44569(6) 0.82231(7) 0.0167(2) Uani d . . D 1.000000 . .
N N2 0.46721(12) 0.34777(5) 0.62543(7) 0.0142(2) Uani d . . . 1.000000 . .
C C1 0.45592(14) 0.39390(6) 0.79273(8) 0.0142(3) Uani d . . . 1.000000 . .
C C2 0.44990(14) 0.42064(6) 0.87244(9) 0.0162(3) Uani d . . . 1.000000 . .
C C3 0.55472(16) 0.40785(7) 0.94248(9) 0.0212(3) Uani d . . . 1.000000 . .
H H3 0.550896 0.425571 0.996968 0.025000 Uiso calc U . R 1.000000 . .
C C4 0.66536(16) 0.36894(7) 0.93239(10) 0.0237(3) Uani d . . . 1.000000 . .
H H4 0.738287 0.361084 0.979919 0.028000 Uiso calc U . R 1.000000 . .
C C5 0.67024(15) 0.34155(7) 0.85380(10) 0.0205(3) Uani d . . . 1.000000 . .
H H5 0.745566 0.314577 0.847826 0.025000 Uiso calc U . R 1.000000 . .
C C6 0.56421(14) 0.35361(6) 0.78316(9) 0.0162(3) Uani d . . . 1.000000 . .
C C7 0.33129(14) 0.46458(7) 0.87971(9) 0.0178(3) Uani d . . . 1.000000 . .
H H7A 0.316752 0.464865 0.939779 0.021000 Uiso calc U . R 1.000000 . .
H H7B 0.356236 0.507994 0.865020 0.021000 Uiso calc U . R 1.000000 . .
C C8A 0.10768(17) 0.50347(8) 0.80370(11) 0.0208(4) Uani d U P D 0.916(3) A 1
H H8A 0.162860 0.534239 0.775826 0.025000 Uiso calc U P R 0.916(3) A 1
C C9A -0.02474(16) 0.49177(8) 0.73825(11) 0.0220(4) Uani d U P D 0.916(3) A 1
H H9AA -0.064795 0.532278 0.716150 0.033000 Uiso calc U P R 0.916(3) A 1
H H9AB -0.092087 0.468983 0.765573 0.033000 Uiso calc U P R 0.916(3) A 1
H H9AC -0.002737 0.466490 0.690803 0.033000 Uiso calc U P R 0.916(3) A 1
C C10A 0.0725(2) 0.53826(12) 0.88138(13) 0.0431(6) Uani d U P D 0.916(3) A 1
H H10A 0.031321 0.579409 0.863254 0.065000 Uiso calc U P R 0.916(3) A 1
H H10B 0.157829 0.544462 0.924187 0.065000 Uiso calc U P R 0.916(3) A 1
H H10C 0.005924 0.513207 0.906480 0.065000 Uiso calc U P R 0.916(3) A 1
C C11A 0.1421(8) 0.3866(3) 0.8549(3) 0.0266(11) Uani d U P D 0.754(4) A 1
H H11A 0.222953 0.357124 0.869913 0.032000 Uiso calc U P R 0.754(4) A 1
C C12A 0.0343(13) 0.3516(8) 0.7903(4) 0.0273(10) Uani d U P D 0.754(4) A 1
H H12A 0.028758 0.307658 0.808709 0.041000 Uiso calc U P R 0.754(4) A 1
H H12B 0.061487 0.352692 0.733969 0.041000 Uiso calc U P R 0.754(4) A 1
H H12C -0.056798 0.371897 0.786648 0.041000 Uiso calc U P R 0.754(4) A 1
C C13A 0.0855(3) 0.39628(16) 0.93834(16) 0.0434(7) Uani d U P D 0.754(4) A 1
H H13A 0.075051 0.355179 0.964785 0.065000 Uiso calc U P R 0.754(4) A 1
H H13B -0.005277 0.417397 0.925190 0.065000 Uiso calc U P R 0.754(4) A 1
H H13C 0.150864 0.422418 0.978090 0.065000 Uiso calc U P R 0.754(4) A 1
C C8B 0.0776(17) 0.4870(8) 0.8256(12) 0.0208(4) Uani d U P D 0.084(3) A 2
H H8B 0.003124 0.476853 0.775116 0.025000 Uiso calc U P R 0.084(3) A 2
C C9B 0.012(2) 0.4867(11) 0.9057(12) 0.0431(6) Uani d U P D 0.084(3) A 2
H H9BA -0.057659 0.520351 0.901381 0.065000 Uiso calc U P R 0.084(3) A 2
H H9BB 0.084737 0.493684 0.956473 0.065000 Uiso calc U P R 0.084(3) A 2
H H9BC -0.032642 0.445774 0.910544 0.065000 Uiso calc U P R 0.084(3) A 2
C C10B 0.129(2) 0.5533(8) 0.8141(13) 0.030(4) Uani d U P D 0.084(3) A 2
H H10D 0.049674 0.580710 0.791924 0.046000 Uiso calc U P R 0.084(3) A 2
H H10E 0.193266 0.552593 0.773441 0.046000 Uiso calc U P R 0.084(3) A 2
H H10F 0.177899 0.569547 0.869479 0.046000 Uiso calc U P R 0.084(3) A 2
C C11B 0.158(3) 0.3798(9) 0.8502(10) 0.0266(11) Uani d U P D 0.246(4) A 2
H H11B 0.232996 0.351936 0.835674 0.032000 Uiso calc U P R 0.246(4) A 2
C C12B 0.026(4) 0.353(3) 0.7954(15) 0.0273(10) Uani d U P D 0.246(4) A 2
H H12D 0.025944 0.306575 0.801208 0.041000 Uiso calc U P R 0.246(4) A 2
H H12E 0.022220 0.363924 0.735150 0.041000 Uiso calc U P R 0.246(4) A 2
H H12F -0.056241 0.370055 0.814696 0.041000 Uiso calc U P R 0.246(4) A 2
C C13B 0.1597(10) 0.3644(5) 0.9439(5) 0.0434(7) Uani d U P D 0.246(4) A 2
H H13D 0.133072 0.320186 0.949120 0.065000 Uiso calc U P R 0.246(4) A 2
H H13E 0.093403 0.391855 0.965754 0.065000 Uiso calc U P R 0.246(4) A 2
H H13F 0.253574 0.371362 0.977229 0.065000 Uiso calc U P R 0.246(4) A 2
C C14 0.56266(15) 0.31889(7) 0.69970(9) 0.0188(3) Uani d . . . 1.000000 . .
H H14A 0.658397 0.318226 0.687459 0.023000 Uiso calc U . R 1.000000 . .
H H14B 0.533859 0.274613 0.706283 0.023000 Uiso calc U . R 1.000000 . .
C C15 0.37885(14) 0.29750(6) 0.57319(9) 0.0172(3) Uani d . . . 1.000000 . .
H H15 0.309621 0.320041 0.528941 0.021000 Uiso calc U . R 1.000000 . .
C C16 0.46223(16) 0.25370(7) 0.52481(10) 0.0222(3) Uani d . . . 1.000000 . .
H H16A 0.400836 0.220572 0.495769 0.033000 Uiso calc U . R 1.000000 . .
H H16B 0.538605 0.234346 0.565479 0.033000 Uiso calc U . R 1.000000 . .
H H16C 0.500584 0.278174 0.482234 0.033000 Uiso calc U . R 1.000000 . .
C C17 0.29549(17) 0.25786(7) 0.62631(11) 0.0257(3) Uani d . . . 1.000000 . .
H H17A 0.217222 0.237648 0.588158 0.038000 Uiso calc U . R 1.000000 . .
H H17B 0.259801 0.285152 0.667145 0.038000 Uiso calc U . R 1.000000 . .
H H17C 0.355994 0.225355 0.657680 0.038000 Uiso calc U . R 1.000000 . .
C C18 0.54937(14) 0.38413(7) 0.56963(9) 0.0176(3) Uani d . . . 1.000000 . .
H H18 0.608150 0.353039 0.544985 0.021000 Uiso calc U . R 1.000000 . .
C C19 0.45381(16) 0.41596(7) 0.49500(9) 0.0218(3) Uani d . . . 1.000000 . .
H H19A 0.509885 0.440430 0.461494 0.033000 Uiso calc U . R 1.000000 . .
H H19B 0.389345 0.444228 0.517107 0.033000 Uiso calc U . R 1.000000 . .
H H19C 0.400639 0.383747 0.458336 0.033000 Uiso calc U . R 1.000000 . .
C C20 0.64715(15) 0.43235(7) 0.62062(10) 0.0222(3) Uani d . . . 1.000000 . .
H H20A 0.704196 0.451988 0.583186 0.033000 Uiso calc U . R 1.000000 . .
H H20B 0.707917 0.411182 0.668448 0.033000 Uiso calc U . R 1.000000 . .
H H20C 0.592267 0.464899 0.643027 0.033000 Uiso calc U . R 1.000000 . .
C C21 0.34106(14) 0.51014(6) 0.67130(8) 0.0137(2) Uani d . . . 1.000000 . .
C C22 0.23480(14) 0.54615(7) 0.62091(9) 0.0155(3) Uani d . . . 1.000000 . .
H H22 0.158107 0.524692 0.587274 0.019000 Uiso calc U . R 1.000000 . .
C C23 0.23750(14) 0.61134(7) 0.61837(9) 0.0160(3) Uani d . . . 1.000000 . .
C C24 0.35953(15) 0.64481(7) 0.66378(9) 0.0177(3) Uani d . . . 1.000000 . .
C C25 0.46639(14) 0.60744(6) 0.71858(8) 0.0147(3) Uani d . . . 1.000000 . .
C C26 0.45333(13) 0.54267(6) 0.72086(8) 0.0138(2) Uani d . . . 1.000000 . .
H H26 0.523111 0.519092 0.757441 0.017000 Uiso calc U . R 1.000000 . .
C C27 0.10962(15) 0.64907(7) 0.57376(9) 0.0196(3) Uani d . . . 1.000000 . .
C C28 0.14257(18) 0.69240(9) 0.50231(11) 0.0320(4) Uani d . . . 1.000000 . .
H H28A 0.061293 0.718849 0.480528 0.048000 Uiso calc U . R 1.000000 . .
H H28B 0.165057 0.666560 0.455518 0.048000 Uiso calc U . R 1.000000 . .
H H28C 0.222357 0.719369 0.525399 0.048000 Uiso calc U . R 1.000000 . .
C C29 0.05751(17) 0.68979(8) 0.64153(11) 0.0292(4) Uani d . . . 1.000000 . .
H H29A -0.025536 0.713329 0.614427 0.044000 Uiso calc U . R 1.000000 . .
H H29B 0.130782 0.719497 0.666724 0.044000 Uiso calc U . R 1.000000 . .
H H29C 0.034076 0.662477 0.686614 0.044000 Uiso calc U . R 1.000000 . .
C C30 -0.01062(16) 0.60612(8) 0.53260(11) 0.0296(4) Uani d . . . 1.000000 . .
H H30A -0.089838 0.632066 0.505507 0.044000 Uiso calc U . R 1.000000 . .
H H30B -0.038794 0.579395 0.576792 0.044000 Uiso calc U . R 1.000000 . .
H H30C 0.019821 0.579416 0.489161 0.044000 Uiso calc U . R 1.000000 . .
C C31 0.59129(14) 0.64087(7) 0.77387(9) 0.0173(3) Uani d . . . 1.000000 . .
C C32 0.67802(16) 0.67558(8) 0.71676(10) 0.0263(3) Uani d . . . 1.000000 . .
H H32A 0.753354 0.699097 0.752931 0.039000 Uiso calc U . R 1.000000 . .
H H32B 0.618031 0.704981 0.678872 0.039000 Uiso calc U . R 1.000000 . .
H H32C 0.717912 0.644761 0.682115 0.039000 Uiso calc U . R 1.000000 . .
C C33 0.54046(18) 0.68829(8) 0.83441(11) 0.0279(3) Uani d . . . 1.000000 . .
H H33A 0.620677 0.710514 0.867816 0.042000 Uiso calc U . R 1.000000 . .
H H33B 0.490661 0.665731 0.873386 0.042000 Uiso calc U . R 1.000000 . .
H H33C 0.477609 0.718901 0.800663 0.042000 Uiso calc U . R 1.000000 . .
C C34 0.68915(16) 0.59460(7) 0.82989(10) 0.0256(3) Uani d . . . 1.000000 . .
H H34A 0.766988 0.617926 0.863996 0.038000 Uiso calc U . R 1.000000 . .
H H34B 0.725247 0.563977 0.793230 0.038000 Uiso calc U . R 1.000000 . .
H H34C 0.637832 0.572299 0.868298 0.038000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C21 . 2.0882(13) ?
Sb1 C1 . 2.1219(13) ?
Sb1 N1 . 2.5472(11) ?
Sb1 N2 . 2.5667(11) ?
O1 C24 . 1.2688(17) ?
N1 C7 . 1.4845(17) ?
N1 C8B . 1.488(14) ?
N1 C11A . 1.502(5) ?
N1 C8A . 1.514(2) ?
N1 C11B . 1.540(14) ?
N2 C14 . 1.4901(17) ?
N2 C18 . 1.5124(17) ?
N2 C15 . 1.5155(17) ?
C1 C6 . 1.3891(19) ?
C1 C2 . 1.3975(19) ?
C2 C3 . 1.3893(19) ?
C2 C7 . 1.5068(19) ?
C3 C4 . 1.392(2) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.385(2) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.3997(19) ?
C5 H5 . 0.950000 ?
C6 C14 . 1.5127(19) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8A C9A . 1.520(2) ?
C8A C10A . 1.530(2) ?
C8A H8A . 1.000000 ?
C9A H9AA . 0.980000 ?
C9A H9AB . 0.980000 ?
C9A H9AC . 0.980000 ?
C10A H10A . 0.980000 ?
C10A H10B . 0.980000 ?
C10A H10C . 0.980000 ?
C11A C12A . 1.517(5) ?
C11A C13A . 1.541(5) ?
C11A H11A . 1.000000 ?
C12A H12A . 0.980000 ?
C12A H12B . 0.980000 ?
C12A H12C . 0.980000 ?
C13A H13A . 0.980000 ?
C13A H13B . 0.980000 ?
C13A H13C . 0.980000 ?
C8B C10B . 1.513(14) ?
C8B C9B . 1.525(14) ?
C8B H8B . 1.000000 ?
C9B H9BA . 0.980000 ?
C9B H9BB . 0.980000 ?
C9B H9BC . 0.980000 ?
C10B H10D . 0.980000 ?
C10B H10E . 0.980000 ?
C10B H10F . 0.980000 ?
C11B C13B . 1.520(13) ?
C11B C12B . 1.529(14) ?
C11B H11B . 1.000000 ?
C12B H12D . 0.980000 ?
C12B H12E . 0.980000 ?
C12B H12F . 0.980000 ?
C13B H13D . 0.980000 ?
C13B H13E . 0.980000 ?
C13B H13F . 0.980000 ?
C14 H14A . 0.990000 ?
C14 H14B . 0.990000 ?
C15 C17 . 1.528(2) ?
C15 C16 . 1.5321(19) ?
C15 H15 . 1.000000 ?
C16 H16A . 0.980000 ?
C16 H16B . 0.980000 ?
C16 H16C . 0.980000 ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C18 C19 . 1.521(2) ?
C18 C20 . 1.523(2) ?
C18 H18 . 1.000000 ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 C26 . 1.4043(18) ?
C21 C22 . 1.4095(18) ?
C22 C23 . 1.3812(19) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.456(2) ?
C23 C27 . 1.5387(18) ?
C24 C25 . 1.4598(19) ?
C25 C26 . 1.3785(19) ?
C25 C31 . 1.5354(19) ?
C26 H26 . 0.950000 ?
C27 C30 . 1.531(2) ?
C27 C29 . 1.538(2) ?
C27 C28 . 1.539(2) ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 H29A . 0.980000 ?
C29 H29B . 0.980000 ?
C29 H29C . 0.980000 ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
C31 C34 . 1.531(2) ?
C31 C33 . 1.535(2) ?
C31 C32 . 1.538(2) ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 H33A . 0.980000 ?
C33 H33B . 0.980000 ?
C33 H33C . 0.980000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 Sb1 C1 . . 98.81(5) ?
C21 Sb1 N1 . . 89.51(4) ?
C1 Sb1 N1 . . 74.64(5) ?
C21 Sb1 N2 . . 107.68(4) ?
C1 Sb1 N2 . . 74.22(4) ?
N1 Sb1 N2 . . 146.30(4) ?
C7 N1 C8B . . 115.3(8) ?
C7 N1 C11A . . 110.5(3) ?
C7 N1 C8A . . 108.41(11) ?
C11A N1 C8A . . 119.6(3) ?
C7 N1 C11B . . 108.2(9) ?
C8B N1 C11B . . 105.5(13) ?
C7 N1 Sb1 . . 100.16(8) ?
C8B N1 Sb1 . . 126.3(7) ?
C11A N1 Sb1 . . 107.1(2) ?
C8A N1 Sb1 . . 109.38(9) ?
C11B N1 Sb1 . . 99.6(8) ?
C14 N2 C18 . . 110.51(11) ?
C14 N2 C15 . . 110.62(11) ?
C18 N2 C15 . . 110.31(10) ?
C14 N2 Sb1 . . 106.48(8) ?
C18 N2 Sb1 . . 114.01(8) ?
C15 N2 Sb1 . . 104.70(7) ?
C6 C1 C2 . . 120.67(12) ?
C6 C1 Sb1 . . 121.47(10) ?
C2 C1 Sb1 . . 117.85(10) ?
C3 C2 C1 . . 119.71(13) ?
C3 C2 C7 . . 121.38(13) ?
C1 C2 C7 . . 118.88(12) ?
C2 C3 C4 . . 119.66(14) ?
C2 C3 H3 . . 120.200000 ?
C4 C3 H3 . . 120.200000 ?
C5 C4 C3 . . 120.68(13) ?
C5 C4 H4 . . 119.700000 ?
C3 C4 H4 . . 119.700000 ?
C4 C5 C6 . . 120.01(13) ?
C4 C5 H5 . . 120.000000 ?
C6 C5 H5 . . 120.000000 ?
C1 C6 C5 . . 119.24(13) ?
C1 C6 C14 . . 120.76(12) ?
C5 C6 C14 . . 119.83(12) ?
N1 C7 C2 . . 112.10(11) ?
N1 C7 H7A . . 109.200000 ?
C2 C7 H7A . . 109.200000 ?
N1 C7 H7B . . 109.200000 ?
C2 C7 H7B . . 109.200000 ?
H7A C7 H7B . . 107.900000 ?
N1 C8A C9A . . 113.53(13) ?
N1 C8A C10A . . 116.52(15) ?
C9A C8A C10A . . 109.81(14) ?
N1 C8A H8A . . 105.300000 ?
C9A C8A H8A . . 105.300000 ?
C10A C8A H8A . . 105.300000 ?
C8A C9A H9AA . . 109.500000 ?
C8A C9A H9AB . . 109.500000 ?
H9AA C9A H9AB . . 109.500000 ?
C8A C9A H9AC . . 109.500000 ?
H9AA C9A H9AC . . 109.500000 ?
H9AB C9A H9AC . . 109.500000 ?
C8A C10A H10A . . 109.500000 ?
C8A C10A H10B . . 109.500000 ?
H10A C10A H10B . . 109.500000 ?
C8A C10A H10C . . 109.500000 ?
H10A C10A H10C . . 109.500000 ?
H10B C10A H10C . . 109.500000 ?
N1 C11A C12A . . 115.5(7) ?
N1 C11A C13A . . 113.8(4) ?
C12A C11A C13A . . 109.3(5) ?
N1 C11A H11A . . 105.800000 ?
C12A C11A H11A . . 105.800000 ?
C13A C11A H11A . . 105.800000 ?
C11A C12A H12A . . 109.500000 ?
C11A C12A H12B . . 109.500000 ?
H12A C12A H12B . . 109.500000 ?
C11A C12A H12C . . 109.500000 ?
H12A C12A H12C . . 109.500000 ?
H12B C12A H12C . . 109.500000 ?
C11A C13A H13A . . 109.500000 ?
C11A C13A H13B . . 109.500000 ?
H13A C13A H13B . . 109.500000 ?
C11A C13A H13C . . 109.500000 ?
H13A C13A H13C . . 109.500000 ?
H13B C13A H13C . . 109.500000 ?
N1 C8B C10B . . 104.8(12) ?
N1 C8B C9B . . 119.3(14) ?
C10B C8B C9B . . 107.8(13) ?
N1 C8B H8B . . 108.100000 ?
C10B C8B H8B . . 108.100000 ?
C9B C8B H8B . . 108.100000 ?
C8B C9B H9BA . . 109.500000 ?
C8B C9B H9BB . . 109.500000 ?
H9BA C9B H9BB . . 109.500000 ?
C8B C9B H9BC . . 109.500000 ?
H9BA C9B H9BC . . 109.500000 ?
H9BB C9B H9BC . . 109.500000 ?
C8B C10B H10D . . 109.500000 ?
C8B C10B H10E . . 109.500000 ?
H10D C10B H10E . . 109.500000 ?
C8B C10B H10F . . 109.500000 ?
H10D C10B H10F . . 109.500000 ?
H10E C10B H10F . . 109.500000 ?
C13B C11B C12B . . 109.2(14) ?
C13B C11B N1 . . 121.3(13) ?
C12B C11B N1 . . 115.(3) ?
C13B C11B H11B . . 103.000000 ?
C12B C11B H11B . . 103.000000 ?
N1 C11B H11B . . 103.000000 ?
C11B C12B H12D . . 109.500000 ?
C11B C12B H12E . . 109.500000 ?
H12D C12B H12E . . 109.500000 ?
C11B C12B H12F . . 109.500000 ?
H12D C12B H12F . . 109.500000 ?
H12E C12B H12F . . 109.500000 ?
C11B C13B H13D . . 109.500000 ?
C11B C13B H13E . . 109.500000 ?
H13D C13B H13E . . 109.500000 ?
C11B C13B H13F . . 109.500000 ?
H13D C13B H13F . . 109.500000 ?
H13E C13B H13F . . 109.500000 ?
N2 C14 C6 . . 113.30(11) ?
N2 C14 H14A . . 108.900000 ?
C6 C14 H14A . . 108.900000 ?
N2 C14 H14B . . 108.900000 ?
C6 C14 H14B . . 108.900000 ?
H14A C14 H14B . . 107.700000 ?
N2 C15 C17 . . 113.04(12) ?
N2 C15 C16 . . 113.44(11) ?
C17 C15 C16 . . 109.40(12) ?
N2 C15 H15 . . 106.800000 ?
C17 C15 H15 . . 106.800000 ?
C16 C15 H15 . . 106.800000 ?
C15 C16 H16A . . 109.500000 ?
C15 C16 H16B . . 109.500000 ?
H16A C16 H16B . . 109.500000 ?
C15 C16 H16C . . 109.500000 ?
H16A C16 H16C . . 109.500000 ?
H16B C16 H16C . . 109.500000 ?
C15 C17 H17A . . 109.500000 ?
C15 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
C15 C17 H17C . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
N2 C18 C19 . . 111.49(11) ?
N2 C18 C20 . . 112.25(11) ?
C19 C18 C20 . . 110.40(12) ?
N2 C18 H18 . . 107.500000 ?
C19 C18 H18 . . 107.500000 ?
C20 C18 H18 . . 107.500000 ?
C18 C19 H19A . . 109.500000 ?
C18 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C18 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C26 C21 C22 . . 117.82(12) ?
C26 C21 Sb1 . . 124.74(10) ?
C22 C21 Sb1 . . 115.65(10) ?
C23 C22 C21 . . 122.76(13) ?
C23 C22 H22 . . 118.600000 ?
C21 C22 H22 . . 118.600000 ?
C22 C23 C24 . . 119.36(12) ?
C22 C23 C27 . . 120.93(13) ?
C24 C23 C27 . . 119.56(12) ?
O1 C24 C23 . . 121.40(13) ?
O1 C24 C25 . . 121.31(13) ?
C23 C24 C25 . . 117.28(12) ?
C26 C25 C24 . . 119.71(12) ?
C26 C25 C31 . . 120.74(12) ?
C24 C25 C31 . . 119.55(12) ?
C25 C26 C21 . . 122.67(12) ?
C25 C26 H26 . . 118.700000 ?
C21 C26 H26 . . 118.700000 ?
C30 C27 C29 . . 107.67(13) ?
C30 C27 C23 . . 112.28(12) ?
C29 C27 C23 . . 108.40(12) ?
C30 C27 C28 . . 106.81(13) ?
C29 C27 C28 . . 108.89(13) ?
C23 C27 C28 . . 112.64(12) ?
C27 C28 H28A . . 109.500000 ?
C27 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C27 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C27 C29 H29A . . 109.500000 ?
C27 C29 H29B . . 109.500000 ?
H29A C29 H29B . . 109.500000 ?
C27 C29 H29C . . 109.500000 ?
H29A C29 H29C . . 109.500000 ?
H29B C29 H29C . . 109.500000 ?
C27 C30 H30A . . 109.500000 ?
C27 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C27 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
C34 C31 C33 . . 107.14(12) ?
C34 C31 C25 . . 112.29(12) ?
C33 C31 C25 . . 110.12(12) ?
C34 C31 C32 . . 107.17(12) ?
C33 C31 C32 . . 109.55(12) ?
C25 C31 C32 . . 110.45(11) ?
C31 C32 H32A . . 109.500000 ?
C31 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C31 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
C31 C33 H33A . . 109.500000 ?
C31 C33 H33B . . 109.500000 ?
H33A C33 H33B . . 109.500000 ?
C31 C33 H33C . . 109.500000 ?
H33A C33 H33C . . 109.500000 ?
H33B C33 H33C . . 109.500000 ?
C31 C34 H34A . . 109.500000 ?
C31 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C31 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.3(2) ?
Sb1 C1 C2 C3 . . . . -179.87(10) ?
C6 C1 C2 C7 . . . . 179.43(12) ?
Sb1 C1 C2 C7 . . . . -1.76(17) ?
C1 C2 C3 C4 . . . . 0.5(2) ?
C7 C2 C3 C4 . . . . -177.52(14) ?
C2 C3 C4 C5 . . . . -1.7(2) ?
C3 C4 C5 C6 . . . . 0.9(2) ?
C2 C1 C6 C5 . . . . -2.1(2) ?
Sb1 C1 C6 C5 . . . . 179.18(10) ?
C2 C1 C6 C14 . . . . 173.11(13) ?
Sb1 C1 C6 C14 . . . . -5.66(18) ?
C4 C5 C6 C1 . . . . 0.9(2) ?
C4 C5 C6 C14 . . . . -174.27(14) ?
C8B N1 C7 C2 . . . . -179.8(8) ?
C11A N1 C7 C2 . . . . 71.4(3) ?
C8A N1 C7 C2 . . . . -155.78(12) ?
C11B N1 C7 C2 . . . . 62.5(10) ?
Sb1 N1 C7 C2 . . . . -41.27(12) ?
C3 C2 C7 N1 . . . . -147.35(13) ?
C1 C2 C7 N1 . . . . 34.58(17) ?
C7 N1 C8A C9A . . . . 174.22(13) ?
C11A N1 C8A C9A . . . . -58.0(3) ?
Sb1 N1 C8A C9A . . . . 65.92(15) ?
C7 N1 C8A C10A . . . . -56.69(19) ?
C11A N1 C8A C10A . . . . 71.1(3) ?
Sb1 N1 C8A C10A . . . . -165.00(14) ?
C7 N1 C11A C12A . . . . -162.6(7) ?
C8A N1 C11A C12A . . . . 70.6(8) ?
Sb1 N1 C11A C12A . . . . -54.4(8) ?
C7 N1 C11A C13A . . . . 69.8(5) ?
C8A N1 C11A C13A . . . . -57.0(5) ?
Sb1 N1 C11A C13A . . . . 178.0(4) ?
C7 N1 C8B C10B . . . . 50.7(14) ?
C11B N1 C8B C10B . . . . 170.0(12) ?
Sb1 N1 C8B C10B . . . . -75.3(14) ?
C7 N1 C8B C9B . . . . -70.0(16) ?
C11B N1 C8B C9B . . . . 49.2(18) ?
Sb1 N1 C8B C9B . . . . 163.9(12) ?
C7 N1 C11B C13B . . . . 47.(2) ?
C8B N1 C11B C13B . . . . -77.(2) ?
Sb1 N1 C11B C13B . . . . 151.0(18) ?
C7 N1 C11B C12B . . . . -178.(2) ?
C8B N1 C11B C12B . . . . 58.(2) ?
Sb1 N1 C11B C12B . . . . -74.(2) ?
C18 N2 C14 C6 . . . . 103.97(13) ?
C15 N2 C14 C6 . . . . -133.56(12) ?
Sb1 N2 C14 C6 . . . . -20.34(13) ?
C1 C6 C14 N2 . . . . 19.51(18) ?
C5 C6 C14 N2 . . . . -165.36(12) ?
C14 N2 C15 C17 . . . . 56.06(15) ?
C18 N2 C15 C17 . . . . 178.65(12) ?
Sb1 N2 C15 C17 . . . . -58.28(12) ?
C14 N2 C15 C16 . . . . -69.24(15) ?
C18 N2 C15 C16 . . . . 53.35(15) ?
Sb1 N2 C15 C16 . . . . 176.42(10) ?
C14 N2 C18 C19 . . . . -178.03(11) ?
C15 N2 C18 C19 . . . . 59.32(14) ?
Sb1 N2 C18 C19 . . . . -58.14(12) ?
C14 N2 C18 C20 . . . . -53.56(15) ?
C15 N2 C18 C20 . . . . -176.21(11) ?
Sb1 N2 C18 C20 . . . . 66.32(13) ?
C26 C21 C22 C23 . . . . 0.2(2) ?
Sb1 C21 C22 C23 . . . . 165.76(11) ?
C21 C22 C23 C24 . . . . 5.1(2) ?
C21 C22 C23 C27 . . . . -170.53(12) ?
C22 C23 C24 O1 . . . . 173.70(14) ?
C27 C23 C24 O1 . . . . -10.6(2) ?
C22 C23 C24 C25 . . . . -7.29(19) ?
C27 C23 C24 C25 . . . . 168.40(12) ?
O1 C24 C25 C26 . . . . -176.56(13) ?
C23 C24 C25 C26 . . . . 4.43(19) ?
O1 C24 C25 C31 . . . . 4.2(2) ?
C23 C24 C25 C31 . . . . -174.85(12) ?
C24 C25 C26 C21 . . . . 0.9(2) ?
C31 C25 C26 C21 . . . . -179.88(12) ?
C22 C21 C26 C25 . . . . -3.3(2) ?
Sb1 C21 C26 C25 . . . . -167.40(10) ?
C22 C23 C27 C30 . . . . -2.01(19) ?
C24 C23 C27 C30 . . . . -177.63(13) ?
C22 C23 C27 C29 . . . . 116.80(15) ?
C24 C23 C27 C29 . . . . -58.81(17) ?
C22 C23 C27 C28 . . . . -122.65(15) ?
C24 C23 C27 C28 . . . . 61.74(18) ?
C26 C25 C31 C34 . . . . -1.73(18) ?
C24 C25 C31 C34 . . . . 177.54(13) ?
C26 C25 C31 C33 . . . . -121.04(14) ?
C24 C25 C31 C33 . . . . 58.23(17) ?
C26 C25 C31 C32 . . . . 117.83(14) ?
C24 C25 C31 C32 . . . . -62.90(16) ?

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2335997'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 mai 2023                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H39 N2 O S2 Sb, C5 H5 N'
_chemical_formula_sum            'C32 H44 N3 O S2 Sb'
_chemical_formula_weight         672.57
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   10.2127(10)
_cell_length_b                   25.780(2)
_cell_length_c                   12.4202(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.905(4)
_cell_angle_gamma                90
_cell_volume                     3262.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.5481
_cell_measurement_theta_max      27.4648
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0833411
_diffrn_orient_matrix_UB_21      -0.0369117
_diffrn_orient_matrix_UB_31      0.0363896
_diffrn_orient_matrix_UB_12      0.0143943
_diffrn_orient_matrix_UB_22      -0.0028957
_diffrn_orient_matrix_UB_32      -0.0359038
_diffrn_orient_matrix_UB_13      0.0349237
_diffrn_orient_matrix_UB_23      0.0722931
_diffrn_orient_matrix_UB_33      0.0081708


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1392
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.896

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0247
_diffrn_reflns_av_r_equivalents  0.0369
_diffrn_reflns_number            42884
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7447
_reflns_number_gt                6847
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+2.2581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7447
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.059

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.04872(2) -0.05612(2) 0.39400(2) 0.01608(4) Uani 1 1 d . . . . .
S1 S 0.15152(4) -0.01005(2) 0.32751(4) 0.02246(9) Uani 1 1 d . . . . .
S2 S -0.11073(4) 0.03454(2) 0.32058(4) 0.01981(9) Uani 1 1 d . . . . .
O1 O 0.25891(14) 0.23446(5) 0.20353(13) 0.0369(4) Uani 1 1 d . . . . .
N1 N 0.11386(15) -0.13075(6) 0.38466(12) 0.0228(3) Uani 1 1 d . . . . .
N2 N -0.30305(14) -0.06158(6) 0.36664(12) 0.0217(3) Uani 1 1 d . . . . .
C1 C -0.09829(18) -0.09815(7) 0.24802(14) 0.0197(3) Uani 1 1 d . . . . .
C2 C -0.00676(19) -0.13209(7) 0.20795(15) 0.0238(4) Uani 1 1 d . . . . .
C3 C -0.0407(2) -0.16099(8) 0.11597(16) 0.0331(5) Uani 1 1 d . . . . .
H3 H 0.021841 -0.183686 0.087854 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1654(2) -0.15694(9) 0.06479(17) 0.0389(5) Uani 1 1 d . . . . .
H4 H -0.187203 -0.175932 0.000500 0.047 Uiso 1 1 calc R U . . .
C5 C -0.2580(2) -0.12517(8) 0.10762(16) 0.0327(5) Uani 1 1 d . . . . .
H5 H -0.344353 -0.123474 0.074154 0.039 Uiso 1 1 calc R U . . .
C6 C -0.22535(18) -0.09575(7) 0.19928(14) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.12579(19) -0.13837(7) 0.26773(15) 0.0265(4) Uani 1 1 d . . . . .
H7A H 0.160570 -0.173484 0.254629 0.032 Uiso 1 1 calc R U . . .
H7B H 0.187881 -0.112648 0.241054 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0470(2) -0.17548(7) 0.43102(17) 0.0304(4) Uani 1 1 d . . . . .
H8A H -0.037736 -0.181130 0.390876 0.046 Uiso 1 1 calc R U . . .
H8B H 0.032843 -0.168468 0.506896 0.046 Uiso 1 1 calc R U . . .
H8C H 0.101628 -0.206540 0.426054 0.046 Uiso 1 1 calc R U . . .
C9 C 0.24311(19) -0.12377(8) 0.44304(18) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.294300 -0.155764 0.438651 0.051 Uiso 1 1 calc R U . . .
H9B H 0.231217 -0.115712 0.518860 0.051 Uiso 1 1 calc R U . . .
H9C H 0.289793 -0.095193 0.410431 0.051 Uiso 1 1 calc R U . . .
C10 C -0.32677(18) -0.06251(7) 0.24851(15) 0.0256(4) Uani 1 1 d . . . . .
H10A H -0.322667 -0.026768 0.219786 0.031 Uiso 1 1 calc R U . . .
H10B H -0.415477 -0.076517 0.228971 0.031 Uiso 1 1 calc R U . . .
C11 C -0.33493(19) -0.11193(7) 0.41384(17) 0.0296(4) Uani 1 1 d . . . . .
H11A H -0.309688 -0.111579 0.491392 0.044 Uiso 1 1 calc R U . . .
H11B H -0.286892 -0.139485 0.379103 0.044 Uiso 1 1 calc R U . . .
H11C H -0.429471 -0.118290 0.402514 0.044 Uiso 1 1 calc R U . . .
C12 C -0.37998(18) -0.02071(8) 0.41539(17) 0.0299(4) Uani 1 1 d . . . . .
H12A H -0.358315 0.012967 0.384612 0.045 Uiso 1 1 calc R U . . .
H12B H -0.359154 -0.020127 0.493576 0.045 Uiso 1 1 calc R U . . .
H12C H -0.473783 -0.027715 0.400490 0.045 Uiso 1 1 calc R U . . .
C13 C 0.05524(16) 0.04505(6) 0.30683(14) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.10742(16) 0.09353(7) 0.28426(14) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.02613(16) 0.13855(7) 0.27191(14) 0.0185(3) Uani 1 1 d . . . . .
H15 H -0.065314 0.134858 0.279587 0.022 Uiso 1 1 calc R U . . .
C16 C 0.07327(16) 0.18635(7) 0.24974(14) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.21424(17) 0.19227(7) 0.23388(15) 0.0217(4) Uani 1 1 d . . . . .
C18 C 0.30027(16) 0.14688(7) 0.25417(14) 0.0185(3) Uani 1 1 d . . . . .
C19 C 0.24540(16) 0.10052(7) 0.27594(14) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.301253 0.071214 0.286197 0.023 Uiso 1 1 calc R U . . .
C20 C -0.01571(18) 0.23425(7) 0.23744(15) 0.0228(4) Uani 1 1 d . . . . .
C21 C -0.15692(18) 0.22192(8) 0.26263(18) 0.0301(4) Uani 1 1 d . . . . .
H21A H -0.192282 0.194829 0.213517 0.045 Uiso 1 1 calc R U . . .
H21B H -0.210764 0.253269 0.253206 0.045 Uiso 1 1 calc R U . . .
H21C H -0.158176 0.209769 0.337319 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0197(2) 0.25361(9) 0.12028(18) 0.0386(5) Uani 1 1 d . . . . .
H22A H 0.069434 0.262286 0.101608 0.058 Uiso 1 1 calc R U . . .
H22B H -0.075324 0.284535 0.112662 0.058 Uiso 1 1 calc R U . . .
H22C H -0.055606 0.226359 0.071827 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0341(2) 0.27713(8) 0.31562(19) 0.0362(5) Uani 1 1 d . . . . .
H23A H 0.033624 0.264448 0.389982 0.054 Uiso 1 1 calc R U . . .
H23B H -0.023312 0.307507 0.306591 0.054 Uiso 1 1 calc R U . . .
H23C H 0.123691 0.286810 0.300218 0.054 Uiso 1 1 calc R U . . .
C24 C 0.44920(16) 0.15412(7) 0.25121(14) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.48512(18) 0.16990(9) 0.13799(16) 0.0301(4) Uani 1 1 d . . . . .
H25A H 0.464328 0.141387 0.087497 0.045 Uiso 1 1 calc R U . . .
H25B H 0.579171 0.177630 0.139392 0.045 Uiso 1 1 calc R U . . .
H25C H 0.434831 0.200757 0.114670 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4949(2) 0.19615(9) 0.33338(18) 0.0361(5) Uani 1 1 d . . . . .
H26A H 0.455370 0.229496 0.311500 0.054 Uiso 1 1 calc R U . . .
H26B H 0.590697 0.199068 0.336068 0.054 Uiso 1 1 calc R U . . .
H26C H 0.467564 0.186663 0.404907 0.054 Uiso 1 1 calc R U . . .
C27 C 0.52375(18) 0.10447(8) 0.28215(19) 0.0353(5) Uani 1 1 d . . . . .
H27A H 0.502243 0.093517 0.354418 0.053 Uiso 1 1 calc R U . . .
H27B H 0.618323 0.110859 0.281936 0.053 Uiso 1 1 calc R U . . .
H27C H 0.498581 0.077117 0.229978 0.053 Uiso 1 1 calc R U . . .
N3 N 0.1281(2) 0.42487(10) 0.4152(2) 0.0582(6) Uani 1 1 d . . . . .
C28 C 0.1349(3) 0.47512(12) 0.4122(3) 0.0664(8) Uani 1 1 d . . . . .
H28 H 0.066798 0.492764 0.371128 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2295(4) 0.50451(13) 0.4620(2) 0.0684(9) Uani 1 1 d . . . . .
H29 H 0.228145 0.541208 0.455107 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3269(3) 0.48038(16) 0.5223(2) 0.0738(10) Uani 1 1 d . . . . .
H30 H 0.394923 0.499692 0.559661 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3244(3) 0.42668(16) 0.5278(2) 0.0717(10) Uani 1 1 d . . . . .
H31 H 0.391263 0.408135 0.568398 0.086 Uiso 1 1 calc R U . . .
C32 C 0.2222(3) 0.40090(12) 0.4726(2) 0.0534(7) Uani 1 1 d . . . . .
H32 H 0.219824 0.364110 0.476367 0.064 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C1 2.1429(17) . ?
Sb1 N1 2.5492(15) . ?
Sb1 S1 2.5505(5) . ?
Sb1 S2 2.5723(5) . ?
Sb1 N2 2.6003(15) . ?
S1 C13 1.7369(17) . ?
S2 C13 1.7364(17) . ?
O1 C17 1.248(2) . ?
N1 C9 1.473(2) . ?
N1 C8 1.477(2) . ?
N1 C7 1.479(2) . ?
N2 C12 1.469(2) . ?
N2 C11 1.470(2) . ?
N2 C10 1.471(2) . ?
C1 C6 1.395(2) . ?
C1 C2 1.397(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.506(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(2) . ?
C14 C15 1.429(2) . ?
C14 C19 1.431(2) . ?
C15 C16 1.358(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.474(2) . ?
C16 C20 1.535(2) . ?
C17 C18 1.475(2) . ?
C18 C19 1.355(2) . ?
C18 C24 1.535(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(2) . ?
C20 C23 1.535(3) . ?
C20 C22 1.536(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.525(3) . ?
C24 C25 1.532(3) . ?
C24 C26 1.539(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N3 C28 1.298(4) . ?
N3 C32 1.312(3) . ?
C28 C29 1.345(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 N1 72.36(6) . . ?
C1 Sb1 S1 96.31(5) . . ?
N1 Sb1 S1 78.32(4) . . ?
C1 Sb1 S2 96.96(5) . . ?
N1 Sb1 S2 144.59(4) . . ?
S1 Sb1 S2 69.240(15) . . ?
C1 Sb1 N2 71.69(6) . . ?
N1 Sb1 N2 126.95(5) . . ?
S1 Sb1 N2 143.01(4) . . ?
S2 Sb1 N2 77.48(3) . . ?
C13 S1 Sb1 88.30(6) . . ?
C13 S2 Sb1 87.61(6) . . ?
C9 N1 C8 109.03(15) . . ?
C9 N1 C7 111.63(15) . . ?
C8 N1 C7 110.52(15) . . ?
C9 N1 Sb1 116.74(12) . . ?
C8 N1 Sb1 104.59(11) . . ?
C7 N1 Sb1 104.02(10) . . ?
C12 N2 C11 109.25(15) . . ?
C12 N2 C10 111.49(15) . . ?
C11 N2 C10 110.96(15) . . ?
C12 N2 Sb1 117.69(11) . . ?
C11 N2 Sb1 104.01(11) . . ?
C10 N2 Sb1 103.09(10) . . ?
C6 C1 C2 119.89(16) . . ?
C6 C1 Sb1 120.25(13) . . ?
C2 C1 Sb1 119.54(13) . . ?
C3 C2 C1 119.60(18) . . ?
C3 C2 C7 120.88(17) . . ?
C1 C2 C7 119.48(16) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.86(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.38(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.70(18) . . ?
C5 C6 C10 120.67(17) . . ?
C1 C6 C10 119.61(16) . . ?
N1 C7 C2 109.76(15) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.07(15) . . ?
N2 C10 H10A 109.6 . . ?
C6 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S2 123.27(13) . . ?
C14 C13 S1 122.85(13) . . ?
S2 C13 S1 113.85(9) . . ?
C13 C14 C15 121.48(15) . . ?
C13 C14 C19 121.25(15) . . ?
C15 C14 C19 117.23(15) . . ?
C16 C15 C14 123.18(15) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 118.94(15) . . ?
C15 C16 C20 122.33(15) . . ?
C17 C16 C20 118.71(15) . . ?
O1 C17 C16 120.74(16) . . ?
O1 C17 C18 121.17(16) . . ?
C16 C17 C18 118.10(15) . . ?
C19 C18 C17 118.96(15) . . ?
C19 C18 C24 122.41(16) . . ?
C17 C18 C24 118.63(15) . . ?
C18 C19 C14 123.23(16) . . ?
C18 C19 H19 118.4 . . ?
C14 C19 H19 118.4 . . ?
C21 C20 C16 111.87(15) . . ?
C21 C20 C23 107.25(16) . . ?
C16 C20 C23 110.38(16) . . ?
C21 C20 C22 107.27(16) . . ?
C16 C20 C22 109.44(15) . . ?
C23 C20 C22 110.58(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 107.90(16) . . ?
C27 C24 C18 111.73(15) . . ?
C25 C24 C18 110.72(14) . . ?
C27 C24 C26 107.48(16) . . ?
C25 C24 C26 109.95(16) . . ?
C18 C24 C26 109.01(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N3 C32 116.5(3) . . ?
N3 C28 C29 126.0(3) . . ?
N3 C28 H28 117.0 . . ?
C29 C28 H28 117.0 . . ?
C28 C29 C30 118.2(3) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C31 118.1(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
N3 C32 C31 123.0(3) . . ?
N3 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?

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
C6 C1 C2 C3 3.8(3) . . . . ?
Sb1 C1 C2 C3 177.26(14) . . . . ?
C6 C1 C2 C7 -173.86(17) . . . . ?
Sb1 C1 C2 C7 -0.4(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C2 C3 C4 176.57(19) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C10 -177.90(19) . . . . ?
C2 C1 C6 C5 -3.4(3) . . . . ?
Sb1 C1 C6 C5 -176.84(14) . . . . ?
C2 C1 C6 C10 174.79(16) . . . . ?
Sb1 C1 C6 C10 1.3(2) . . . . ?
C9 N1 C7 C2 -166.05(15) . . . . ?
C8 N1 C7 C2 72.43(19) . . . . ?
Sb1 N1 C7 C2 -39.32(16) . . . . ?
C3 C2 C7 N1 -146.49(18) . . . . ?
C1 C2 C7 N1 31.1(2) . . . . ?
C12 N2 C10 C6 167.02(15) . . . . ?
C11 N2 C10 C6 -70.96(18) . . . . ?
Sb1 N2 C10 C6 39.84(15) . . . . ?
C5 C6 C10 N2 145.41(17) . . . . ?
C1 C6 C10 N2 -32.8(2) . . . . ?
Sb1 S2 C13 C14 -169.07(15) . . . . ?
Sb1 S2 C13 S1 9.22(9) . . . . ?
Sb1 S1 C13 C14 169.00(15) . . . . ?
Sb1 S1 C13 S2 -9.30(9) . . . . ?
S2 C13 C14 C15 0.7(2) . . . . ?
S1 C13 C14 C15 -177.46(13) . . . . ?
S2 C13 C14 C19 178.64(13) . . . . ?
S1 C13 C14 C19 0.5(2) . . . . ?
C13 C14 C15 C16 -179.88(17) . . . . ?
C19 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C14 C15 C16 C20 -179.64(16) . . . . ?
C15 C16 C17 O1 173.25(18) . . . . ?
C20 C16 C17 O1 -5.1(3) . . . . ?
C15 C16 C17 C18 -6.3(2) . . . . ?
C20 C16 C17 C18 175.35(15) . . . . ?
O1 C17 C18 C19 -173.13(18) . . . . ?
C16 C17 C18 C19 6.5(2) . . . . ?
O1 C17 C18 C24 7.6(3) . . . . ?
C16 C17 C18 C24 -172.78(15) . . . . ?
C17 C18 C19 C14 -2.4(3) . . . . ?
C24 C18 C19 C14 176.85(16) . . . . ?
C13 C14 C19 C18 -179.99(17) . . . . ?
C15 C14 C19 C18 -2.0(3) . . . . ?
C15 C16 C20 C21 4.9(2) . . . . ?
C17 C16 C20 C21 -176.84(16) . . . . ?
C15 C16 C20 C23 124.24(19) . . . . ?
C17 C16 C20 C23 -57.5(2) . . . . ?
C15 C16 C20 C22 -113.8(2) . . . . ?
C17 C16 C20 C22 64.4(2) . . . . ?
C19 C18 C24 C27 -3.5(2) . . . . ?
C17 C18 C24 C27 175.70(17) . . . . ?
C19 C18 C24 C25 116.78(19) . . . . ?
C17 C18 C24 C25 -64.0(2) . . . . ?
C19 C18 C24 C26 -122.16(19) . . . . ?
C17 C18 C24 C26 57.1(2) . . . . ?
C32 N3 C28 C29 0.4(5) . . . . ?
N3 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C28 N3 C32 C31 -0.1(4) . . . . ?
C30 C31 C32 N3 0.3(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_NCNMe4_SbI2
_database_code_depnum_ccdc_archive 'CCDC 2335998'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H19 I2 N2 Sb'
_chemical_formula_sum            'C12 H19 I2 N2 Sb'
_chemical_formula_weight         566.84
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7432(9)
_cell_length_b                   17.2545(17)
_cell_length_c                   16.9471(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.901(4)
_cell_angle_gamma                90
_cell_volume                     2501.7(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      2.3806
_cell_measurement_theta_max      27.5159
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0593035
_diffrn_orient_matrix_UB_21      -0.0923166
_diffrn_orient_matrix_UB_31      0.0402897
_diffrn_orient_matrix_UB_12      -0.0200584
_diffrn_orient_matrix_UB_22      -0.0104065
_diffrn_orient_matrix_UB_32      -0.0533692
_diffrn_orient_matrix_UB_13      0.0402578
_diffrn_orient_matrix_UB_23      -0.0444294
_diffrn_orient_matrix_UB_33      -0.0064673


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1572
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.808

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0373
_diffrn_reflns_av_r_equivalents  0.0416
_diffrn_reflns_number            48122
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             11348
_reflns_number_gt                11038
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.986

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.6320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11348
_refine_ls_number_parameters     473
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.805
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(4)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.02191(8) 0.08300(4) 0.42993(4) 0.02336(14) Uani 1 1 d . . . . .
I2 I 0.41101(9) 0.15910(5) 0.18538(4) 0.03200(17) Uani 1 1 d . . . . .
Sb1 Sb 0.21902(7) 0.12365(4) 0.30679(4) 0.01671(12) Uani 1 1 d . . . . .
N1 N -0.0342(10) 0.1449(5) 0.2103(5) 0.0253(19) Uani 1 1 d . . . . .
N2 N 0.4362(9) 0.1795(5) 0.4069(5) 0.0198(17) Uani 1 1 d . . . . .
C1 C 0.1641(11) 0.2413(6) 0.3169(5) 0.0171(19) Uani 1 1 d . . . . .
C2 C 0.0097(11) 0.2665(6) 0.2850(6) 0.0185(19) Uani 1 1 d . . . . .
C3 C -0.0249(11) 0.3456(6) 0.2929(6) 0.022(2) Uani 1 1 d . . . . .
H3 H -0.127260 0.364221 0.271338 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0891(12) 0.3966(6) 0.3319(6) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.063668 0.449660 0.336808 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2387(12) 0.3710(6) 0.3636(6) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.315131 0.406193 0.390943 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2775(11) 0.2939(6) 0.3554(6) 0.0197(19) Uani 1 1 d . . . . .
C7 C -0.1073(11) 0.2093(7) 0.2485(6) 0.025(2) Uani 1 1 d . . . . .
H7A H -0.188156 0.234904 0.207227 0.031 Uiso 1 1 calc R U . . .
H7B H -0.159032 0.187825 0.290469 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0059(13) 0.1698(8) 0.1316(6) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.053117 0.129516 0.109995 0.048 Uiso 1 1 calc R U . . .
H8B H 0.054261 0.218096 0.138104 0.048 Uiso 1 1 calc R U . . .
H8C H -0.106083 0.178197 0.094306 0.048 Uiso 1 1 calc R U . . .
C9 C -0.1303(13) 0.0750(7) 0.1997(7) 0.034(3) Uani 1 1 d . . . . .
H9A H -0.228083 0.085187 0.161049 0.052 Uiso 1 1 calc R U . . .
H9B H -0.153895 0.059737 0.251665 0.052 Uiso 1 1 calc R U . . .
H9C H -0.073509 0.032987 0.179417 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4406(11) 0.2620(6) 0.3838(6) 0.0201(19) Uani 1 1 d . U . . .
H10A H 0.499831 0.267386 0.340274 0.024 Uiso 1 1 calc R U . . .
H10B H 0.495314 0.292408 0.430799 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5900(11) 0.1418(6) 0.4086(7) 0.027(2) Uani 1 1 d . U . . .
H11A H 0.613817 0.143425 0.354604 0.040 Uiso 1 1 calc R U . . .
H11B H 0.585849 0.087709 0.425790 0.040 Uiso 1 1 calc R U . . .
H11C H 0.671642 0.169324 0.446603 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4024(12) 0.1750(6) 0.4888(6) 0.024(2) Uani 1 1 d . U . . .
H12A H 0.481316 0.204493 0.526447 0.037 Uiso 1 1 calc R U . . .
H12B H 0.404737 0.120735 0.506035 0.037 Uiso 1 1 calc R U . . .
H12C H 0.298665 0.196857 0.488180 0.037 Uiso 1 1 calc R U . . .
I3 I 0.82631(10) 0.38041(5) 0.07176(5) 0.03856(19) Uani 1 1 d . . . . .
I4 I 0.38716(10) 0.64778(5) 0.05812(5) 0.0396(2) Uani 1 1 d . . . . .
Sb2 Sb 0.60645(8) 0.51264(4) 0.06433(4) 0.02357(15) Uani 1 1 d . . . . .
N3 N 0.4211(11) 0.4152(6) 0.0962(6) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.8173(11) 0.6075(6) 0.1142(5) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.6419(11) 0.5100(6) 0.1925(5) 0.0182(19) Uani 1 1 d . . . . .
C14 C 0.5792(11) 0.4501(6) 0.2292(6) 0.021(2) Uani 1 1 d . . . . .
C15 C 0.6029(12) 0.4484(6) 0.3138(6) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.560317 0.407628 0.340294 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6896(12) 0.5071(6) 0.3581(6) 0.022(2) Uani 1 1 d . . . . .
H16 H 0.706258 0.506047 0.415252 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7524(11) 0.5674(6) 0.3207(5) 0.019(2) Uani 1 1 d . . . . .
H17 H 0.811159 0.607105 0.352053 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7282(11) 0.5691(6) 0.2362(6) 0.0186(19) Uani 1 1 d . . . . .
C19 C 0.4972(13) 0.3866(7) 0.1775(6) 0.030(2) Uani 1 1 d . . . . .
H19A H 0.573402 0.345562 0.171914 0.036 Uiso 1 1 calc R U . . .
H19B H 0.417042 0.363446 0.203915 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3862(19) 0.3511(8) 0.0357(8) 0.052(4) Uani 1 1 d . . . . .
H20A H 0.481650 0.321278 0.035773 0.077 Uiso 1 1 calc R U . . .
H20B H 0.347642 0.373030 -0.018037 0.077 Uiso 1 1 calc R U . . .
H20C H 0.306357 0.316874 0.049778 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2711(15) 0.4540(9) 0.1019(9) 0.050(4) Uani 1 1 d . . . . .
H21A H 0.204330 0.417354 0.123356 0.075 Uiso 1 1 calc R U . . .
H21B H 0.217643 0.471226 0.048198 0.075 Uiso 1 1 calc R U . . .
H21C H 0.293045 0.498853 0.137934 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7828(13) 0.6357(5) 0.1912(6) 0.022(2) Uani 1 1 d . . . . .
H22A H 0.700691 0.676097 0.180268 0.026 Uiso 1 1 calc R U . . .
H22B H 0.877957 0.659090 0.224603 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9719(15) 0.5707(9) 0.1286(8) 0.041(3) Uani 1 1 d . . . . .
H23A H 1.052859 0.610053 0.145397 0.062 Uiso 1 1 calc R U . . .
H23B H 0.987470 0.545742 0.078940 0.062 Uiso 1 1 calc R U . . .
H23C H 0.978507 0.531657 0.171213 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8155(17) 0.6722(7) 0.0565(7) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.711761 0.696213 0.045009 0.057 Uiso 1 1 calc R U . . .
H24B H 0.839778 0.652220 0.006337 0.057 Uiso 1 1 calc R U . . .
H24C H 0.893875 0.710846 0.079978 0.057 Uiso 1 1 calc R U . . .
I5 I 1.15972(10) 0.35443(5) 0.79564(5) 0.0396(2) Uani 1 1 d . . . . .
I6 I 0.56198(8) 0.42580(4) 0.56175(4) 0.02678(15) Uani 1 1 d . . . . .
Sb3 Sb 0.86107(7) 0.38630(4) 0.67923(4) 0.01844(13) Uani 1 1 d . . . . .
N5 N 0.9931(9) 0.3304(5) 0.5768(5) 0.0181(16) Uani 1 1 d . . . . .
N6 N 0.6964(13) 0.3642(6) 0.7783(6) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.7999(11) 0.2669(6) 0.6708(6) 0.0187(19) Uani 1 1 d . . . . .
C26 C 0.8811(11) 0.2166(6) 0.6319(5) 0.0168(18) Uani 1 1 d . . . . .
C27 C 0.8408(11) 0.1378(6) 0.6266(6) 0.022(2) Uani 1 1 d . . . . .
H27 H 0.894707 0.102412 0.599065 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7205(12) 0.1124(7) 0.6625(6) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.694400 0.058904 0.660140 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6373(12) 0.1628(6) 0.7016(6) 0.023(2) Uani 1 1 d . . . . .
H29 H 0.554722 0.144345 0.725185 0.028 Uiso 1 1 calc R U . . .
C30 C 0.6775(12) 0.2414(6) 0.7056(6) 0.022(2) Uani 1 1 d . . . . .
C31 C 1.0197(11) 0.2477(6) 0.6017(6) 0.0188(19) Uani 1 1 d . . . . .
H31A H 1.114806 0.243568 0.644843 0.023 Uiso 1 1 calc R U . . .
H31B H 1.036174 0.216462 0.555168 0.023 Uiso 1 1 calc R U . . .
C32 C 0.8893(12) 0.3345(7) 0.4957(6) 0.025(2) Uani 1 1 d . . . . .
H32A H 0.862748 0.388751 0.482123 0.037 Uiso 1 1 calc R U . . .
H32B H 0.793413 0.305151 0.495896 0.037 Uiso 1 1 calc R U . . .
H32C H 0.943124 0.312375 0.455689 0.037 Uiso 1 1 calc R U . . .
C33 C 1.1434(12) 0.3675(7) 0.5709(7) 0.029(2) Uani 1 1 d . . . . .
H33A H 1.198732 0.334564 0.538880 0.044 Uiso 1 1 calc R U . . .
H33B H 1.207796 0.374133 0.625128 0.044 Uiso 1 1 calc R U . . .
H33C H 1.122922 0.418216 0.544915 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5895(13) 0.3006(6) 0.7431(7) 0.030(2) Uani 1 1 d . . . . .
H34A H 0.502856 0.321829 0.701741 0.036 Uiso 1 1 calc R U . . .
H34B H 0.544088 0.276047 0.785810 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7935(17) 0.3378(10) 0.8567(7) 0.050(4) Uani 1 1 d . . . . .
H35A H 0.725039 0.322555 0.893090 0.075 Uiso 1 1 calc R U . . .
H35B H 0.861844 0.380182 0.881090 0.075 Uiso 1 1 calc R U . . .
H35C H 0.857312 0.293405 0.847350 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6082(18) 0.4327(7) 0.7927(10) 0.050(4) Uani 1 1 d . . . . .
H36A H 0.535925 0.447423 0.742727 0.074 Uiso 1 1 calc R U . . .
H36B H 0.680666 0.475592 0.810621 0.074 Uiso 1 1 calc R U . . .
H36C H 0.548943 0.421241 0.834464 0.074 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
I1 Sb1 3.0496(9) . ?
I2 Sb1 2.9749(10) . ?
Sb1 C1 2.102(10) . ?
Sb1 N2 2.466(8) . ?
Sb1 N1 2.493(8) . ?
N1 C9 1.461(14) . ?
N1 C8 1.470(14) . ?
N1 C7 1.494(14) . ?
N2 C10 1.479(13) . ?
N2 C12 1.481(13) . ?
N2 C11 1.489(12) . ?
C1 C6 1.401(14) . ?
C1 C2 1.415(12) . ?
C2 C3 1.410(15) . ?
C2 C7 1.464(14) . ?
C3 C4 1.390(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(15) . ?
C5 H5 0.9500 . ?
C6 C10 1.511(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
I3 Sb2 2.9693(11) . ?
I4 Sb2 3.0067(11) . ?
Sb2 C13 2.130(9) . ?
Sb2 N3 2.471(10) . ?
Sb2 N4 2.480(9) . ?
N3 C19 1.485(14) . ?
N3 C21 1.493(17) . ?
N3 C20 1.496(15) . ?
N4 C23 1.467(16) . ?
N4 C24 1.481(14) . ?
N4 C22 1.482(12) . ?
C13 C14 1.377(15) . ?
C13 C18 1.389(14) . ?
C14 C15 1.406(14) . ?
C14 C19 1.492(14) . ?
C15 C16 1.390(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(13) . ?
C17 H17 0.9500 . ?
C18 C22 1.510(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
I5 Sb3 2.9812(11) . ?
I6 Sb3 3.0199(10) . ?
Sb3 C25 2.125(10) . ?
Sb3 N6 2.456(9) . ?
Sb3 N5 2.470(8) . ?
N5 C33 1.483(12) . ?
N5 C32 1.484(12) . ?
N5 C31 1.493(13) . ?
N6 C36 1.459(16) . ?
N6 C34 1.485(15) . ?
N6 C35 1.493(17) . ?
C25 C26 1.374(13) . ?
C25 C30 1.395(14) . ?
C26 C27 1.403(14) . ?
C26 C31 1.508(13) . ?
C27 C28 1.390(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(14) . ?
C29 H29 0.9500 . ?
C30 C34 1.497(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C1 Sb1 N2 73.9(3) . . ?
C1 Sb1 N1 74.0(3) . . ?
N2 Sb1 N1 147.9(3) . . ?
C1 Sb1 I2 91.7(2) . . ?
N2 Sb1 I2 86.04(19) . . ?
N1 Sb1 I2 93.9(2) . . ?
C1 Sb1 I1 89.7(2) . . ?
N2 Sb1 I1 94.76(19) . . ?
N1 Sb1 I1 86.1(2) . . ?
I2 Sb1 I1 178.55(3) . . ?
C9 N1 C8 109.3(9) . . ?
C9 N1 C7 112.4(8) . . ?
C8 N1 C7 110.1(9) . . ?
C9 N1 Sb1 111.7(7) . . ?
C8 N1 Sb1 110.2(6) . . ?
C7 N1 Sb1 103.1(6) . . ?
C10 N2 C12 108.6(8) . . ?
C10 N2 C11 110.7(8) . . ?
C12 N2 C11 108.2(8) . . ?
C10 N2 Sb1 104.6(6) . . ?
C12 N2 Sb1 110.5(6) . . ?
C11 N2 Sb1 114.0(6) . . ?
C6 C1 C2 120.5(9) . . ?
C6 C1 Sb1 120.8(7) . . ?
C2 C1 Sb1 118.8(7) . . ?
C3 C2 C1 117.8(9) . . ?
C3 C2 C7 123.2(9) . . ?
C1 C2 C7 118.9(9) . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.2(9) . . ?
C5 C6 C10 123.4(9) . . ?
C1 C6 C10 116.3(9) . . ?
C2 C7 N1 111.1(8) . . ?
C2 C7 H7A 109.4 . . ?
N1 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 111.1(8) . . ?
N2 C10 H10A 109.4 . . ?
C6 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C6 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 Sb2 N3 74.1(4) . . ?
C13 Sb2 N4 74.1(3) . . ?
N3 Sb2 N4 148.2(3) . . ?
C13 Sb2 I3 89.1(3) . . ?
N3 Sb2 I3 85.2(2) . . ?
N4 Sb2 I3 93.6(2) . . ?
C13 Sb2 I4 90.6(3) . . ?
N3 Sb2 I4 95.4(2) . . ?
N4 Sb2 I4 85.6(2) . . ?
I3 Sb2 I4 179.26(4) . . ?
C19 N3 C21 108.7(10) . . ?
C19 N3 C20 112.3(10) . . ?
C21 N3 C20 108.5(10) . . ?
C19 N3 Sb2 103.9(6) . . ?
C21 N3 Sb2 109.5(8) . . ?
C20 N3 Sb2 113.8(8) . . ?
C23 N4 C24 108.7(10) . . ?
C23 N4 C22 110.1(9) . . ?
C24 N4 C22 111.0(9) . . ?
C23 N4 Sb2 111.4(8) . . ?
C24 N4 Sb2 111.5(7) . . ?
C22 N4 Sb2 104.2(6) . . ?
C14 C13 C18 122.2(8) . . ?
C14 C13 Sb2 119.3(7) . . ?
C18 C13 Sb2 118.5(7) . . ?
C13 C14 C15 119.3(9) . . ?
C13 C14 C19 118.3(9) . . ?
C15 C14 C19 122.3(9) . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.6(9) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 118.6(9) . . ?
C13 C18 C22 119.0(8) . . ?
C17 C18 C22 122.3(9) . . ?
N3 C19 C14 111.7(9) . . ?
N3 C19 H19A 109.3 . . ?
C14 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C14 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C18 109.7(8) . . ?
N4 C22 H22A 109.7 . . ?
C18 C22 H22A 109.7 . . ?
N4 C22 H22B 109.7 . . ?
C18 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 Sb3 N6 73.8(4) . . ?
C25 Sb3 N5 73.9(3) . . ?
N6 Sb3 N5 147.6(3) . . ?
C25 Sb3 I5 92.3(3) . . ?
N6 Sb3 I5 94.4(3) . . ?
N5 Sb3 I5 85.43(19) . . ?
C25 Sb3 I6 90.1(3) . . ?
N6 Sb3 I6 86.3(3) . . ?
N5 Sb3 I6 95.25(19) . . ?
I5 Sb3 I6 177.57(3) . . ?
C33 N5 C32 107.4(8) . . ?
C33 N5 C31 110.0(8) . . ?
C32 N5 C31 109.7(8) . . ?
C33 N5 Sb3 115.4(6) . . ?
C32 N5 Sb3 110.3(6) . . ?
C31 N5 Sb3 104.1(5) . . ?
C36 N6 C34 110.9(10) . . ?
C36 N6 C35 108.7(11) . . ?
C34 N6 C35 109.1(10) . . ?
C36 N6 Sb3 113.2(7) . . ?
C34 N6 Sb3 104.4(6) . . ?
C35 N6 Sb3 110.5(8) . . ?
C26 C25 C30 121.4(9) . . ?
C26 C25 Sb3 119.8(7) . . ?
C30 C25 Sb3 118.8(7) . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 C31 118.0(9) . . ?
C27 C26 C31 122.2(9) . . ?
C28 C27 C26 118.7(9) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 122.0(10) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 118.7(9) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 119.5(9) . . ?
C25 C30 C34 118.0(9) . . ?
C29 C30 C34 122.4(9) . . ?
N5 C31 C26 110.3(8) . . ?
N5 C31 H31A 109.6 . . ?
C26 C31 H31A 109.6 . . ?
N5 C31 H31B 109.6 . . ?
C26 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C30 109.8(9) . . ?
N6 C34 H34A 109.7 . . ?
C30 C34 H34A 109.7 . . ?
N6 C34 H34B 109.7 . . ?
C30 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C6 C1 C2 C3 0.2(14) . . . . ?
Sb1 C1 C2 C3 179.6(7) . . . . ?
C6 C1 C2 C7 -177.3(9) . . . . ?
Sb1 C1 C2 C7 2.1(12) . . . . ?
C1 C2 C3 C4 -0.8(15) . . . . ?
C7 C2 C3 C4 176.6(9) . . . . ?
C2 C3 C4 C5 0.2(15) . . . . ?
C3 C4 C5 C6 1.2(15) . . . . ?
C4 C5 C6 C1 -1.7(15) . . . . ?
C4 C5 C6 C10 176.3(9) . . . . ?
C2 C1 C6 C5 1.0(14) . . . . ?
Sb1 C1 C6 C5 -178.3(7) . . . . ?
C2 C1 C6 C10 -177.2(9) . . . . ?
Sb1 C1 C6 C10 3.5(12) . . . . ?
C3 C2 C7 N1 151.0(9) . . . . ?
C1 C2 C7 N1 -31.6(13) . . . . ?
C9 N1 C7 C2 159.2(9) . . . . ?
C8 N1 C7 C2 -78.7(10) . . . . ?
Sb1 N1 C7 C2 38.8(9) . . . . ?
C12 N2 C10 C6 -80.0(9) . . . . ?
C11 N2 C10 C6 161.3(8) . . . . ?
Sb1 N2 C10 C6 38.0(9) . . . . ?
C5 C6 C10 N2 150.6(9) . . . . ?
C1 C6 C10 N2 -31.2(12) . . . . ?
C18 C13 C14 C15 0.0(15) . . . . ?
Sb2 C13 C14 C15 179.9(7) . . . . ?
C18 C13 C14 C19 -176.0(9) . . . . ?
Sb2 C13 C14 C19 3.8(12) . . . . ?
C13 C14 C15 C16 -0.2(14) . . . . ?
C19 C14 C15 C16 175.7(10) . . . . ?
C14 C15 C16 C17 0.3(15) . . . . ?
C15 C16 C17 C18 -0.1(15) . . . . ?
C14 C13 C18 C17 0.1(14) . . . . ?
Sb2 C13 C18 C17 -179.7(7) . . . . ?
C14 C13 C18 C22 -175.6(9) . . . . ?
Sb2 C13 C18 C22 4.6(12) . . . . ?
C16 C17 C18 C13 -0.1(14) . . . . ?
C16 C17 C18 C22 175.5(9) . . . . ?
C21 N3 C19 C14 -79.3(12) . . . . ?
C20 N3 C19 C14 160.7(10) . . . . ?
Sb2 N3 C19 C14 37.2(10) . . . . ?
C13 C14 C19 N3 -31.2(14) . . . . ?
C15 C14 C19 N3 152.9(10) . . . . ?
C23 N4 C22 C18 -80.0(11) . . . . ?
C24 N4 C22 C18 159.6(9) . . . . ?
Sb2 N4 C22 C18 39.6(9) . . . . ?
C13 C18 C22 N4 -33.4(12) . . . . ?
C17 C18 C22 N4 151.1(9) . . . . ?
C30 C25 C26 C27 0.1(14) . . . . ?
Sb3 C25 C26 C27 179.8(7) . . . . ?
C30 C25 C26 C31 -175.2(9) . . . . ?
Sb3 C25 C26 C31 4.4(11) . . . . ?
C25 C26 C27 C28 -1.1(14) . . . . ?
C31 C26 C27 C28 174.1(9) . . . . ?
C26 C27 C28 C29 1.4(15) . . . . ?
C27 C28 C29 C30 -0.7(16) . . . . ?
C26 C25 C30 C29 0.6(15) . . . . ?
Sb3 C25 C30 C29 -179.0(7) . . . . ?
C26 C25 C30 C34 -176.9(10) . . . . ?
Sb3 C25 C30 C34 3.5(13) . . . . ?
C28 C29 C30 C25 -0.3(15) . . . . ?
C28 C29 C30 C34 177.0(10) . . . . ?
C33 N5 C31 C26 163.0(8) . . . . ?
C32 N5 C31 C26 -79.1(9) . . . . ?
Sb3 N5 C31 C26 38.9(8) . . . . ?
C25 C26 C31 N5 -32.6(11) . . . . ?
C27 C26 C31 N5 152.1(9) . . . . ?
C36 N6 C34 C30 162.6(10) . . . . ?
C35 N6 C34 C30 -77.7(12) . . . . ?
Sb3 N6 C34 C30 40.4(10) . . . . ?
C25 C30 C34 N6 -32.9(14) . . . . ?
C29 C30 C34 N6 149.7(10) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2335994'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 avril 2023                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H128 N4 O4 Sb4'
_chemical_formula_sum            'C92 H128 N4 O4 Sb4'
_chemical_formula_weight         1840.98
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
_space_group_IT_number           82
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   21.5783(13)
_cell_length_b                   21.5783
_cell_length_c                   9.3024(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4331.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9150
_cell_measurement_theta_min      2.3842
_cell_measurement_theta_max      27.4612
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0341358
_diffrn_orient_matrix_UB_21      -0.0170887
_diffrn_orient_matrix_UB_31      -0.0262751
_diffrn_orient_matrix_UB_12      0.0151117
_diffrn_orient_matrix_UB_22      0.0250624
_diffrn_orient_matrix_UB_32      -0.0359327
_diffrn_orient_matrix_UB_13      0.0636968
_diffrn_orient_matrix_UB_23      -0.0812705
_diffrn_orient_matrix_UB_33      -0.0298966


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1888
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.902

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0301
_diffrn_reflns_av_r_equivalents  0.0452
_diffrn_reflns_number            30407
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4929
_reflns_number_gt                4782
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.990

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+7.5084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4929
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.03(3)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.06032(2) 0.22529(2) 0.83822(3) 0.02078(8) Uani 1 1 d . . . . .
O1 O 0.11195(15) 0.20037(14) 1.0190(4) 0.0273(7) Uani 1 1 d . . . . .
N1 N -0.00706(16) 0.29480(17) 0.6765(5) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.1397(2) 0.1462(2) 1.0509(5) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.19641(18) 0.12880(19) 0.9844(5) 0.0192(8) Uani 1 1 d . . . . .
C3 C 0.21823(18) 0.06893(19) 1.0084(5) 0.0198(8) Uani 1 1 d . . . . .
H3 H 0.254709 0.056003 0.959680 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1892(2) 0.0272(2) 1.1001(5) 0.0221(8) Uani 1 1 d . . . . .
C5 C 0.13770(19) 0.0483(2) 1.1765(5) 0.0240(9) Uani 1 1 d . . . . .
H5 H 0.118464 0.020978 1.243010 0.029 Uiso 1 1 calc R U . . .
C6 C 0.11317(18) 0.10762(19) 1.1596(5) 0.0228(8) Uani 1 1 d . . . . .
C7 C 0.2370(2) 0.1700(2) 0.8851(5) 0.0234(9) Uani 1 1 d . . . . .
C8 C 0.2245(2) 0.2397(2) 0.8906(7) 0.0364(12) Uani 1 1 d . . . . .
H8A H 0.259392 0.261963 0.847575 0.055 Uiso 1 1 calc R U . . .
H8B H 0.219427 0.252661 0.990879 0.055 Uiso 1 1 calc R U . . .
H8C H 0.186508 0.249028 0.836951 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3052(2) 0.1642(3) 0.9336(7) 0.0388(13) Uani 1 1 d . . . . .
H9A H 0.318539 0.120935 0.925269 0.058 Uiso 1 1 calc R U . . .
H9B H 0.308947 0.177641 1.033889 0.058 Uiso 1 1 calc R U . . .
H9C H 0.331369 0.190360 0.872581 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2306(3) 0.1478(3) 0.7316(6) 0.0414(13) Uani 1 1 d . . . . .
H10A H 0.242419 0.104044 0.725700 0.062 Uiso 1 1 calc R U . . .
H10B H 0.257710 0.172410 0.669234 0.062 Uiso 1 1 calc R U . . .
H10C H 0.187490 0.152655 0.700281 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0602(2) 0.1270(2) 1.2620(6) 0.0315(11) Uani 1 1 d . . . . .
C12 C 0.0502(3) 0.1974(3) 1.2730(7) 0.0398(13) Uani 1 1 d . . . . .
H12A H 0.089911 0.217850 1.291991 0.060 Uiso 1 1 calc R U . . .
H12B H 0.021316 0.206324 1.351678 0.060 Uiso 1 1 calc R U . . .
H12C H 0.032937 0.212904 1.182456 0.060 Uiso 1 1 calc R U . . .
C13 C -0.0005(2) 0.0975(3) 1.2135(7) 0.0423(14) Uani 1 1 d . . . . .
H13A H -0.033342 0.107806 1.282225 0.064 Uiso 1 1 calc R U . . .
H13B H 0.004452 0.052366 1.208933 0.064 Uiso 1 1 calc R U . . .
H13C H -0.011661 0.113280 1.118197 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0752(4) 0.1036(4) 1.4130(7) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.116469 0.118208 1.441277 0.104 Uiso 1 1 calc R U . . .
H14B H 0.074474 0.058234 1.413839 0.104 Uiso 1 1 calc R U . . .
H14C H 0.044306 0.119516 1.480858 0.104 Uiso 1 1 calc R U . . .
C15 C 0.0536(2) 0.31433(19) 0.9424(5) 0.0210(8) Uani 1 1 d . . . . .
C16 C 0.0914(2) 0.3303(2) 1.0573(5) 0.0269(10) Uani 1 1 d . . . . .
H16 H 0.121435 0.301514 1.090771 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0861(2) 0.3877(2) 1.1244(5) 0.0318(11) Uani 1 1 d . . . . .
H17 H 0.111422 0.397319 1.204933 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0443(2) 0.4303(2) 1.0742(6) 0.0331(11) Uani 1 1 d . . . . .
H18 H 0.041404 0.469938 1.117999 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0062(2) 0.4152(2) 0.9592(6) 0.0297(10) Uani 1 1 d . . . . .
H19 H -0.023242 0.444641 0.925698 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0105(2) 0.3578(2) 0.8923(5) 0.0227(9) Uani 1 1 d . . . . .
C21 C -0.0340(2) 0.3411(2) 0.7734(5) 0.0262(10) Uani 1 1 d . . . . .
H21A H -0.072724 0.324524 0.815652 0.031 Uiso 1 1 calc R U . . .
H21B H -0.044600 0.378840 0.718050 0.031 Uiso 1 1 calc R U . . .
C22 C -0.0564(2) 0.2636(3) 0.5951(6) 0.0341(11) Uani 1 1 d . . . . .
H22A H -0.079023 0.294147 0.537496 0.051 Uiso 1 1 calc R U . . .
H22B H -0.085081 0.243368 0.662092 0.051 Uiso 1 1 calc R U . . .
H22C H -0.038084 0.232360 0.531481 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0377(3) 0.3238(3) 0.5786(6) 0.0326(11) Uani 1 1 d . . . . .
H23A H 0.016394 0.354629 0.518926 0.049 Uiso 1 1 calc R U . . .
H23B H 0.056149 0.292027 0.516787 0.049 Uiso 1 1 calc R U . . .
H23C H 0.070275 0.344179 0.634630 0.049 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O1 2.088(4) . ?
Sb1 C4 2.121(5) 4_557 ?
Sb1 C15 2.157(4) . ?
Sb1 N1 2.574(4) . ?
O1 C1 1.346(5) . ?
N1 C21 1.466(6) . ?
N1 C23 1.467(6) . ?
N1 C22 1.471(6) . ?
C1 C2 1.421(6) . ?
C1 C6 1.430(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.552(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.545(6) . ?
C7 C10 1.512(7) . ?
C7 C8 1.529(6) . ?
C7 C9 1.545(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(8) . ?
C11 C14 1.527(8) . ?
C11 C12 1.539(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(7) . ?
C15 C20 1.401(6) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.508(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 Sb1 C4 99.36(16) . 4_557 ?
O1 Sb1 C15 84.46(15) . . ?
C4 Sb1 C15 98.36(16) 4_557 . ?
O1 Sb1 N1 157.25(12) . . ?
C4 Sb1 N1 82.47(15) 4_557 . ?
C15 Sb1 N1 72.87(15) . . ?
C1 O1 Sb1 129.7(3) . . ?
C21 N1 C23 110.6(4) . . ?
C21 N1 C22 110.0(4) . . ?
C23 N1 C22 110.6(4) . . ?
C21 N1 Sb1 105.2(3) . . ?
C23 N1 Sb1 103.9(3) . . ?
C22 N1 Sb1 116.3(3) . . ?
O1 C1 C2 121.2(4) . . ?
O1 C1 C6 118.8(4) . . ?
C2 C1 C6 119.9(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 C7 115.8(4) . . ?
C1 C2 C7 126.4(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 Sb1 125.3(3) . 2_557 ?
C5 C4 Sb1 116.4(3) . 2_557 ?
C6 C5 C4 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C11 117.4(4) . . ?
C1 C6 C11 125.1(4) . . ?
C10 C7 C8 109.1(4) . . ?
C10 C7 C9 109.7(5) . . ?
C8 C7 C9 103.7(4) . . ?
C10 C7 C2 109.3(4) . . ?
C8 C7 C2 116.3(4) . . ?
C9 C7 C2 108.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.4(5) . . ?
C13 C11 C12 108.1(4) . . ?
C14 C11 C12 107.1(5) . . ?
C13 C11 C6 109.9(4) . . ?
C14 C11 C6 108.8(4) . . ?
C12 C11 C6 114.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 Sb1 121.8(3) . . ?
C20 C15 Sb1 119.5(3) . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 C21 119.9(4) . . ?
C15 C20 C21 120.4(4) . . ?
N1 C21 C20 111.2(4) . . ?
N1 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 O1 C1 C2 76.5(5) . . . . ?
Sb1 O1 C1 C6 -107.1(4) . . . . ?
O1 C1 C2 C3 -171.8(4) . . . . ?
C6 C1 C2 C3 11.8(6) . . . . ?
O1 C1 C2 C7 7.6(7) . . . . ?
C6 C1 C2 C7 -168.8(4) . . . . ?
C1 C2 C3 C4 -3.8(7) . . . . ?
C7 C2 C3 C4 176.7(4) . . . . ?
C2 C3 C4 C5 -3.4(7) . . . . ?
C2 C3 C4 Sb1 -172.1(3) . . . 2_557 ?
C3 C4 C5 C6 2.9(7) . . . . ?
Sb1 C4 C5 C6 172.5(4) 2_557 . . . ?
C4 C5 C6 C1 4.8(7) . . . . ?
C4 C5 C6 C11 -174.0(5) . . . . ?
O1 C1 C6 C5 171.3(4) . . . . ?
C2 C1 C6 C5 -12.2(6) . . . . ?
O1 C1 C6 C11 -10.0(7) . . . . ?
C2 C1 C6 C11 166.5(4) . . . . ?
C3 C2 C7 C10 72.6(5) . . . . ?
C1 C2 C7 C10 -106.9(5) . . . . ?
C3 C2 C7 C8 -163.5(4) . . . . ?
C1 C2 C7 C8 17.1(7) . . . . ?
C3 C2 C7 C9 -47.1(5) . . . . ?
C1 C2 C7 C9 133.5(5) . . . . ?
C5 C6 C11 C13 -77.6(6) . . . . ?
C1 C6 C11 C13 103.7(5) . . . . ?
C5 C6 C11 C14 41.0(7) . . . . ?
C1 C6 C11 C14 -137.7(6) . . . . ?
C5 C6 C11 C12 160.7(5) . . . . ?
C1 C6 C11 C12 -18.0(7) . . . . ?
C20 C15 C16 C17 1.4(7) . . . . ?
Sb1 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C16 C17 C18 C19 1.9(8) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C18 C19 C20 C21 176.3(5) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
Sb1 C15 C20 C19 -179.8(3) . . . . ?
C16 C15 C20 C21 -176.5(4) . . . . ?
Sb1 C15 C20 C21 4.3(6) . . . . ?
C23 N1 C21 C20 -77.3(5) . . . . ?
C22 N1 C21 C20 160.2(4) . . . . ?
Sb1 N1 C21 C20 34.3(4) . . . . ?
C19 C20 C21 N1 154.5(4) . . . . ?
C15 C20 C21 N1 -29.7(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


