# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_str0758lt230kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2130977'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H17 N2 O Sb0.5), 3(C H Cl3), F6 P'
_chemical_formula_sum            'C49 H37 Cl9 F6 N4 O2 P Sb'
_chemical_formula_weight         1299.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H34 N4 O2 F6 P Sb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4250(2)
_cell_length_b                   26.1150(5)
_cell_length_c                   17.3913(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.590(2)
_cell_angle_gamma                90
_cell_volume                     5348.67(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15382
_cell_measurement_temperature    229.99(12)
_cell_measurement_theta_max      79.1450
_cell_measurement_theta_min      3.3800
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    9.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.533
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  27.00   0.50    4.00    --  -46.88  70.00  96.00  190
  2  ω    -97.00 -72.00   0.50    4.00    --  -46.88 -70.00 -35.00   50
  3  ω     50.00 106.00   0.50    4.00    --   46.88  70.00  96.00  112
  4  ω    -24.00  59.00   0.50    4.00    --   46.88 -70.00 -35.00  166
  5  ω    -82.00 -57.00   0.50   25.00    --  -91.75  70.00  96.00   50
  6  ω   -143.00-117.00   0.50   25.00    --  -91.75 -70.00 -35.00   52
  7  ω     93.00 173.00   0.50   25.00    --  113.25  70.00  96.00  160
  8  ω     41.00  71.00   0.50   25.00    --  113.25 -70.00 -35.00   60
  9  ω   -120.00 -78.00   0.50    4.00    --  -46.88-125.00 120.00   84
 10  ω   -118.00 -79.00   0.50    4.00    --  -46.88-125.00  90.00   78
 11  ω    -44.00 -16.00   0.50   25.00    --  -91.75  30.00 -90.00   56
 12  ω    -59.00 -24.00   0.50   25.00    --  -91.75  45.00 -60.00   70
 13  ω    140.00 177.00   0.50   25.00    --  113.25  77.00  30.00   74
 14  ω     43.00  95.00   0.50   25.00    --  113.25 -77.00   0.00  104
 15  ω    132.00 172.00   0.50   25.00    --  113.25  15.00  30.00   80
 16  ω    143.00 172.00   0.50   25.00    --  113.25  61.00  60.00   58
 17  ω     90.00 128.00   0.50   25.00    --  113.25  77.00  30.00   76
 18  ω     51.00  79.00   0.50   25.00    --  113.25 -94.00-180.00   56
 19  ω    133.00 160.00   0.50   25.00    --  113.25  45.00-180.00   54
 20  ω     42.00 107.00   0.50   25.00    --  113.25 -94.00-120.00  130
 21  ω     44.00  87.00   0.50   25.00    --  113.25-125.00 120.00   86
 22  ω     43.00  73.00   0.50   25.00    --  113.25-125.00 -30.00   60
 23  ω     41.00  70.00   0.50   25.00    --  113.25 -77.00 120.00   58
 24  ω    111.00 139.00   0.50   25.00    --  113.25  61.00  60.00   56
 25  ω    100.00 168.00   0.50   25.00    --  113.25  45.00  30.00  136
 26  ω     70.00  96.00   0.50   25.00    --  113.25 -77.00 -30.00   52
 27  ω    100.00 171.00   0.50   25.00    --  113.25  45.00-150.00  142
 28  ω    112.00 160.00   0.50   25.00    --  113.25  61.00 -60.00   96
 29  ω     59.00  84.00   0.50   25.00    --  113.25 -77.00  30.00   50
 30  ω    102.00 131.00   0.50   25.00    --  113.25  45.00-180.00   58
 31  ω     78.00 107.00   0.50   25.00    --  113.25-125.00 -30.00   58
 32  ω     42.00  96.00   0.50   25.00    --  113.25 -77.00 -90.00  108
 33  ω     47.00  73.00   0.50   25.00    --  113.25 -77.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0892903000
_diffrn_orient_matrix_UB_12      -0.0400447000
_diffrn_orient_matrix_UB_13      -0.0036276000
_diffrn_orient_matrix_UB_21      -0.0845202000
_diffrn_orient_matrix_UB_22      -0.0228615000
_diffrn_orient_matrix_UB_23      -0.0774653000
_diffrn_orient_matrix_UB_31      0.0446303000
_diffrn_orient_matrix_UB_32      0.0368048000
_diffrn_orient_matrix_UB_33      -0.0521592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8498
_reflns_number_total             11477
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11477
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+21.8803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-Cl7 = C26-Cl8 = C26-Cl9
 1.8 with sigma of 0.01
 Cl7-Cl9
 2.7 with sigma of 0.01
 C27-Cl7A = C27-Cl8A = C27-Cl9A
 1.8 with sigma of 0.01
 Cl7A-Cl9A
 2.7 with sigma of 0.01
3. Others
 Sof(Cl7A)=Sof(Cl8A)=Sof(C27)=Sof(H27)=Sof(Cl9A)=1-FVAR(1)
 Sof(Cl8)=Sof(Cl7)=Sof(C26)=Sof(H26)=Sof(Cl9)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C2A(H2A), C3A(H3A),
  C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 0.500000 0.500000 0.03030(14) Uani 1 2 d S . P . .
O1 O 0.4512(3) 0.55837(15) 0.5523(2) 0.0412(9) Uani 1 1 d . . . . .
N1 N 0.5852(3) 0.55041(16) 0.4471(3) 0.0334(9) Uani 1 1 d . . . . .
N2 N 0.3577(3) 0.50363(16) 0.3972(3) 0.0330(9) Uani 1 1 d . . . . .
C1 C 0.6945(4) 0.5676(2) 0.4815(3) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.7202(5) 0.6004(2) 0.4241(3) 0.0456(14) Uani 1 1 d . . . . .
H2 H 0.789489 0.617414 0.431867 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6285(5) 0.6028(2) 0.3567(3) 0.0459(14) Uani 1 1 d . . . . .
H3 H 0.622605 0.621411 0.309215 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5417(4) 0.5718(2) 0.3713(3) 0.0369(11) Uani 1 1 d . . . . .
C5 C 0.4324(4) 0.5639(2) 0.3161(3) 0.0369(11) Uani 1 1 d . . . . .
C6 C 0.3500(4) 0.5320(2) 0.3289(3) 0.0334(11) Uani 1 1 d . . . . .
C7 C 0.2376(4) 0.5237(2) 0.2722(3) 0.0394(12) Uani 1 1 d . . . . .
H7 H 0.208047 0.538443 0.220401 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1830(5) 0.4910(2) 0.3067(3) 0.0400(12) Uani 1 1 d . . . . .
H8 H 0.108644 0.478658 0.282915 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2572(4) 0.4781(2) 0.3859(3) 0.0340(11) Uani 1 1 d . . . . .
C10 C 0.7688(4) 0.5552(2) 0.5587(3) 0.0397(12) Uani 1 1 d . . . . .
C11 C 0.8838(5) 0.5792(3) 0.5843(3) 0.0480(15) Uani 1 1 d . . . . .
C12 C 0.8962(7) 0.6309(3) 0.5969(4) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.831430 0.651412 0.589165 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0028(9) 0.6536(4) 0.6210(5) 0.096(4) Uani 1 1 d . . . . .
H13 H 1.009531 0.689090 0.630213 0.115 Uiso 1 1 calc R U . . .
C14 C 1.0971(8) 0.6249(6) 0.6313(5) 0.107(4) Uani 1 1 d . . . . .
H14 H 1.169126 0.640388 0.647102 0.128 Uiso 1 1 calc R U . . .
C15 C 1.0866(6) 0.5730(5) 0.6183(5) 0.095(4) Uani 1 1 d . . . . .
H15 H 1.151810 0.552845 0.625682 0.113 Uiso 1 1 calc R U . . .
C16 C 0.9797(5) 0.5500(4) 0.5944(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.973099 0.514468 0.585149 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4041(5) 0.5929(2) 0.2377(3) 0.0437(13) Uani 1 1 d . . . . .
C18 C 0.3940(6) 0.5678(3) 0.1650(4) 0.0564(17) Uani 1 1 d . . . . .
H18 H 0.402149 0.532046 0.164097 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3718(7) 0.5960(4) 0.0942(4) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.366209 0.579019 0.045364 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3579(7) 0.6472(4) 0.0938(5) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.342785 0.665675 0.045111 0.104 Uiso 1 1 calc R U . . .
C21 C 0.3661(8) 0.6725(3) 0.1657(5) 0.082(3) Uani 1 1 d . . . . .
H21 H 0.355936 0.708182 0.165700 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3893(7) 0.6451(3) 0.2371(5) 0.0648(19) Uani 1 1 d . . . . .
H22 H 0.395091 0.662362 0.285765 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3402(6) 0.5743(3) 0.5328(5) 0.070(2) Uani 1 1 d . . . . .
H23A H 0.336156 0.604196 0.564912 0.104 Uiso 1 1 calc R U . . .
H23B H 0.294480 0.547015 0.544161 0.104 Uiso 1 1 calc R U . . .
H23C H 0.311579 0.582976 0.475629 0.104 Uiso 1 1 calc R U . . .
Sb2 Sb 0.000000 0.500000 0.000000 0.03587(15) Uani 1 2 d S . P . .
O1A O -0.0777(3) 0.45118(15) -0.0843(2) 0.0472(10) Uani 1 1 d . . . . .
N1A N 0.0045(4) 0.44905(17) 0.0921(3) 0.0357(9) Uani 1 1 d . . . . .
N2A N 0.1584(3) 0.47383(18) 0.0010(3) 0.0378(10) Uani 1 1 d . . . . .
C1A C -0.0818(4) 0.4414(2) 0.1251(3) 0.0383(12) Uani 1 1 d . . . . .
C2A C -0.0490(5) 0.4009(2) 0.1822(3) 0.0437(13) Uani 1 1 d . . . . .
H2A H -0.091726 0.387802 0.213652 0.052 Uiso 1 1 calc R U . . .
C3A C 0.0544(5) 0.3847(2) 0.1834(4) 0.0470(14) Uani 1 1 d . . . . .
H3A H 0.095664 0.357886 0.215667 0.056 Uiso 1 1 calc R U . . .
C4A C 0.0911(5) 0.4146(2) 0.1279(3) 0.0388(12) Uani 1 1 d . . . . .
C5A C 0.1942(4) 0.4107(2) 0.1127(3) 0.0390(12) Uani 1 1 d . . . . .
C6A C 0.2257(4) 0.4386(2) 0.0550(3) 0.0398(12) Uani 1 1 d . . . . .
C7A C 0.3326(5) 0.4367(3) 0.0405(4) 0.0521(15) Uani 1 1 d . . . . .
H7A H 0.394879 0.416297 0.068855 0.062 Uiso 1 1 calc R U . . .
C8A C 0.3293(5) 0.4690(3) -0.0205(4) 0.0506(15) Uani 1 1 d . . . . .
H8A H 0.388192 0.474909 -0.042480 0.061 Uiso 1 1 calc R U . . .
C9A C 0.2197(5) 0.4927(2) -0.0458(4) 0.0423(13) Uani 1 1 d . . . . .
C10A C 0.1857(4) 0.5314(2) -0.1052(3) 0.0411(12) Uani 1 1 d . . . . .
C11A C 0.2639(5) 0.5441(3) -0.1512(4) 0.0469(14) Uani 1 1 d . . . . .
C12A C 0.3128(5) 0.5917(3) -0.1469(4) 0.0526(15) Uani 1 1 d . . . . .
H12A H 0.297938 0.616881 -0.113039 0.063 Uiso 1 1 calc R U . . .
C13A C 0.3847(6) 0.6028(4) -0.1924(5) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.417587 0.635486 -0.189110 0.085 Uiso 1 1 calc R U . . .
C14A C 0.4072(6) 0.5663(4) -0.2417(5) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.455506 0.573774 -0.272216 0.096 Uiso 1 1 calc R U . . .
C15A C 0.3586(7) 0.5189(4) -0.2461(5) 0.076(2) Uani 1 1 d . . . . .
H15A H 0.373787 0.493667 -0.279881 0.092 Uiso 1 1 calc R U . . .
C16A C 0.2885(6) 0.5079(3) -0.2020(5) 0.0635(19) Uani 1 1 d . . . . .
H16A H 0.255932 0.475153 -0.206014 0.076 Uiso 1 1 calc R U . . .
C17A C 0.2778(5) 0.3721(2) 0.1609(4) 0.0457(14) Uani 1 1 d . . . . .
C18A C 0.3222(6) 0.3766(3) 0.2448(4) 0.0627(18) Uani 1 1 d . . . . .
H18A H 0.300779 0.404278 0.271343 0.075 Uiso 1 1 calc R U . . .
C19A C 0.3978(7) 0.3404(4) 0.2889(5) 0.078(2) Uani 1 1 d . . . . .
H19A H 0.427769 0.343691 0.345532 0.094 Uiso 1 1 calc R U . . .
C20A C 0.4295(7) 0.3001(3) 0.2519(6) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.479864 0.275299 0.282779 0.098 Uiso 1 1 calc R U . . .
C21A C 0.3875(6) 0.2957(3) 0.1691(6) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.410570 0.268348 0.142878 0.087 Uiso 1 1 calc R U . . .
C22A C 0.3112(6) 0.3316(3) 0.1239(5) 0.0566(16) Uani 1 1 d . . . . .
H22A H 0.281968 0.328115 0.067259 0.068 Uiso 1 1 calc R U . . .
C23A C -0.0620(7) 0.3987(3) -0.0766(5) 0.071(2) Uani 1 1 d . . . . .
H23D H -0.084579 0.386551 -0.031318 0.107 Uiso 1 1 calc R U . . .
H23E H 0.017388 0.390689 -0.067165 0.107 Uiso 1 1 calc R U . . .
H23F H -0.107965 0.382054 -0.126083 0.107 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4993(2) 0.67043(9) 0.48388(15) 0.0956(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5980(4) 0.76416(16) 0.5526(3) 0.1721(19) Uani 1 1 d . . . . .
Cl3 Cl 0.4145(4) 0.76155(17) 0.4014(3) 0.175(2) Uani 1 1 d . . . . .
C24 C 0.5348(10) 0.7307(4) 0.4616(7) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.590070 0.728021 0.431465 0.115 Uiso 1 1 calc R U . . .
Cl4 Cl 1.1361(3) 0.65235(11) 0.3046(2) 0.1163(10) Uani 1 1 d . . . . .
Cl5 Cl 0.9551(3) 0.58091(13) 0.2654(3) 0.172(2) Uani 1 1 d . . . . .
Cl6 Cl 1.0419(3) 0.6198(3) 0.4259(2) 0.201(3) Uani 1 1 d . . . . .
C25 C 1.0140(8) 0.6347(4) 0.3250(6) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.958876 0.663343 0.310576 0.107 Uiso 1 1 calc R U . . .
P1 P 0.7683(3) 0.75298(11) 0.3538(2) 0.0995(9) Uani 1 1 d . . . . .
F1 F 0.7808(9) 0.7200(4) 0.4316(6) 0.176(4) Uani 1 1 d . . . . .
F2 F 0.8725(9) 0.7848(4) 0.3999(6) 0.196(4) Uani 1 1 d . . . . .
F3 F 0.7410(9) 0.7849(3) 0.2746(4) 0.170(4) Uani 1 1 d . . . . .
F4 F 0.6571(9) 0.7246(4) 0.3149(6) 0.202(5) Uani 1 1 d . . . . .
F5 F 0.8320(12) 0.7150(5) 0.3222(7) 0.265(7) Uani 1 1 d . . . . .
F6 F 0.7066(10) 0.7950(3) 0.3896(7) 0.186(4) Uani 1 1 d . . . . .
Cl8 Cl 0.5842(5) 0.7186(3) 0.0437(4) 0.0925(18) Uani 0.540(8) 1 d D . P A 1
Cl7 Cl 0.8126(13) 0.6739(4) 0.1204(8) 0.238(10) Uani 0.540(8) 1 d D . P A 1
C26 C 0.7199(8) 0.7258(5) 0.1174(7) 0.123(10) Uani 0.540(8) 1 d D . P A 1
H26 H 0.717614 0.736672 0.171414 0.147 Uiso 0.540(8) 1 calc R U P A 1
Cl9 Cl 0.7789(8) 0.7722(3) 0.0673(6) 0.169(4) Uani 0.540(8) 1 d D . P A 1
Cl7A Cl 0.6746(7) 0.6374(3) 0.1486(5) 0.133(3) Uani 0.460(8) 1 d D . P A 2
Cl8A Cl 0.8338(8) 0.7054(6) 0.1113(7) 0.156(6) Uani 0.460(8) 1 d D . P A 2
C27 C 0.7127(12) 0.7034(5) 0.1451(12) 0.23(3) Uani 0.460(8) 1 d D . P A 2
H27 H 0.719289 0.723445 0.194730 0.274 Uiso 0.460(8) 1 calc R U P A 2
Cl9A Cl 0.5994(19) 0.7216(6) 0.0577(11) 0.324(15) Uani 0.460(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 1.967(4) . ?
Sb1 O1 1.967(4) 3_666 ?
Sb1 N1 2.079(4) 3_666 ?
Sb1 N1 2.079(4) . ?
Sb1 N2 2.077(4) 3_666 ?
Sb1 N2 2.077(4) . ?
O1 C23 1.376(8) . ?
N1 C1 1.373(6) . ?
N1 C4 1.375(6) . ?
N2 C6 1.378(6) . ?
N2 C9 1.374(6) . ?
C1 C2 1.427(8) . ?
C1 C10 1.403(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.351(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.435(8) . ?
C4 C5 1.406(7) . ?
C5 C6 1.392(7) . ?
C5 C17 1.500(7) . ?
C6 C7 1.446(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.346(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.432(7) . ?
C9 C10 1.409(8) 3_666 ?
C10 C11 1.492(7) . ?
C11 C12 1.368(10) . ?
C11 C16 1.379(10) . ?
C12 H12 0.9400 . ?
C12 C13 1.388(10) . ?
C13 H13 0.9400 . ?
C13 C14 1.353(16) . ?
C14 H14 0.9400 . ?
C14 C15 1.374(16) . ?
C15 H15 0.9400 . ?
C15 C16 1.394(11) . ?
C16 H16 0.9400 . ?
C17 C18 1.394(9) . ?
C17 C22 1.376(9) . ?
C18 H18 0.9400 . ?
C18 C19 1.385(9) . ?
C19 H19 0.9400 . ?
C19 C20 1.349(13) . ?
C20 H20 0.9400 . ?
C20 C21 1.389(14) . ?
C21 H21 0.9400 . ?
C21 C22 1.382(10) . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
Sb2 O1A 1.950(4) 3_565 ?
Sb2 O1A 1.950(4) . ?
Sb2 N1A 2.070(4) 3_565 ?
Sb2 N1A 2.070(4) . ?
Sb2 N2A 2.079(4) . ?
Sb2 N2A 2.079(4) 3_565 ?
O1A C23A 1.385(8) . ?
N1A C1A 1.383(7) . ?
N1A C4A 1.389(6) . ?
N2A C6A 1.387(7) . ?
N2A C9A 1.371(7) . ?
C1A C2A 1.418(8) . ?
C1A C10A 1.417(7) 3_565 ?
C2A H2A 0.9400 . ?
C2A C3A 1.346(8) . ?
C3A H3A 0.9400 . ?
C3A C4A 1.424(8) . ?
C4A C5A 1.393(8) . ?
C5A C6A 1.394(8) . ?
C5A C17A 1.498(7) . ?
C6A C7A 1.430(8) . ?
C7A H7A 0.9400 . ?
C7A C8A 1.345(9) . ?
C8A H8A 0.9400 . ?
C8A C9A 1.432(8) . ?
C9A C10A 1.409(8) . ?
C10A C11A 1.479(8) . ?
C11A C12A 1.375(9) . ?
C11A C16A 1.392(9) . ?
C12A H12A 0.9400 . ?
C12A C13A 1.400(10) . ?
C13A H13A 0.9400 . ?
C13A C14A 1.369(13) . ?
C14A H14A 0.9400 . ?
C14A C15A 1.370(13) . ?
C15A H15A 0.9400 . ?
C15A C16A 1.362(11) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.390(9) . ?
C17A C22A 1.368(9) . ?
C18A H18A 0.9400 . ?
C18A C19A 1.382(10) . ?
C19A H19A 0.9400 . ?
C19A C20A 1.356(13) . ?
C20A H20A 0.9400 . ?
C20A C21A 1.371(12) . ?
C21A H21A 0.9400 . ?
C21A C22A 1.386(9) . ?
C22A H22A 0.9400 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
Cl1 C24 1.713(10) . ?
Cl2 C24 1.759(12) . ?
Cl3 C24 1.726(12) . ?
C24 H24 0.9900 . ?
Cl4 C25 1.728(10) . ?
Cl5 C25 1.762(11) . ?
Cl6 C25 1.721(10) . ?
C25 H25 0.9900 . ?
P1 F1 1.570(8) . ?
P1 F2 1.533(9) . ?
P1 F3 1.552(8) . ?
P1 F4 1.523(9) . ?
P1 F5 1.479(8) . ?
P1 F6 1.576(9) . ?
Cl8 C26 1.773(9) . ?
Cl7 C26 1.767(9) . ?
C26 H26 0.9900 . ?
C26 Cl9 1.782(10) . ?
Cl7A C27 1.794(10) . ?
Cl8A C27 1.783(10) . ?
C27 H27 0.9900 . ?
C27 Cl9A 1.775(10) . ?

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 O1 180.00(14) . 3_666 ?
O1 Sb1 N1 90.62(17) 3_666 . ?
O1 Sb1 N1 90.62(17) . 3_666 ?
O1 Sb1 N1 89.38(17) 3_666 3_666 ?
O1 Sb1 N1 89.38(17) . . ?
O1 Sb1 N2 93.38(16) . . ?
O1 Sb1 N2 86.61(16) 3_666 . ?
O1 Sb1 N2 86.61(16) . 3_666 ?
O1 Sb1 N2 93.39(16) 3_666 3_666 ?
N1 Sb1 N1 180.00(19) 3_666 . ?
N2 Sb1 N1 89.75(16) . 3_666 ?
N2 Sb1 N1 90.24(16) 3_666 3_666 ?
N2 Sb1 N1 90.25(16) . . ?
N2 Sb1 N1 89.76(16) 3_666 . ?
N2 Sb1 N2 180.0 . 3_666 ?
C23 O1 Sb1 123.6(4) . . ?
C1 N1 Sb1 125.9(3) . . ?
C1 N1 C4 108.5(4) . . ?
C4 N1 Sb1 125.6(3) . . ?
C6 N2 Sb1 125.0(3) . . ?
C9 N2 Sb1 125.9(3) . . ?
C9 N2 C6 109.1(4) . . ?
N1 C1 C2 107.6(4) . . ?
N1 C1 C10 126.8(5) . . ?
C10 C1 C2 125.6(5) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 C1 108.7(5) . . ?
C3 C2 H2 125.6 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.0(5) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 108.1(4) . . ?
N1 C4 C5 126.4(5) . . ?
C5 C4 C3 125.4(5) . . ?
C4 C5 C17 116.2(5) . . ?
C6 C5 C4 125.4(5) . . ?
C6 C5 C17 118.4(4) . . ?
N2 C6 C5 127.4(4) . . ?
N2 C6 C7 107.1(4) . . ?
C5 C6 C7 125.5(5) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.5(5) . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C8 107.5(4) . . ?
N2 C9 C10 126.7(4) . 3_666 ?
C10 C9 C8 125.8(5) 3_666 . ?
C1 C10 C9 124.9(5) . 3_666 ?
C1 C10 C11 117.6(5) . . ?
C9 C10 C11 117.5(5) 3_666 . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 C16 118.5(6) . . ?
C16 C11 C10 120.7(6) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(9) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(10) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(9) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.1(9) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C5 120.9(6) . . ?
C22 C17 C5 120.0(6) . . ?
C22 C17 C18 119.1(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(8) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.5(8) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1A Sb2 O1A 180.00(18) . 3_565 ?
O1A Sb2 N1A 87.34(17) . 3_565 ?
O1A Sb2 N1A 92.66(17) . . ?
O1A Sb2 N1A 92.66(17) 3_565 3_565 ?
O1A Sb2 N1A 87.34(17) 3_565 . ?
O1A Sb2 N2A 88.18(18) 3_565 . ?
O1A Sb2 N2A 91.82(18) 3_565 3_565 ?
O1A Sb2 N2A 88.18(18) . 3_565 ?
O1A Sb2 N2A 91.82(18) . . ?
N1A Sb2 N1A 180.0(2) 3_565 . ?
N1A Sb2 N2A 90.56(18) . 3_565 ?
N1A Sb2 N2A 89.43(18) . . ?
N1A Sb2 N2A 90.57(18) 3_565 . ?
N1A Sb2 N2A 89.44(18) 3_565 3_565 ?
N2A Sb2 N2A 180.0 . 3_565 ?
C23A O1A Sb2 123.7(4) . . ?
C1A N1A Sb2 125.5(3) . . ?
C1A N1A C4A 108.2(4) . . ?
C4A N1A Sb2 126.2(4) . . ?
C6A N2A Sb2 126.0(4) . . ?
C9A N2A Sb2 125.4(3) . . ?
C9A N2A C6A 108.1(4) . . ?
N1A C1A C2A 108.1(5) . . ?
N1A C1A C10A 126.4(5) . 3_565 ?
C10A C1A C2A 125.6(5) 3_565 . ?
C1A C2A H2A 126.1 . . ?
C3A C2A C1A 107.8(5) . . ?
C3A C2A H2A 126.1 . . ?
C2A C3A H3A 125.5 . . ?
C2A C3A C4A 109.1(5) . . ?
C4A C3A H3A 125.5 . . ?
N1A C4A C3A 106.8(5) . . ?
N1A C4A C5A 126.1(5) . . ?
C5A C4A C3A 127.0(5) . . ?
C4A C5A C6A 125.8(5) . . ?
C4A C5A C17A 117.3(5) . . ?
C6A C5A C17A 116.8(5) . . ?
N2A C6A C5A 125.9(5) . . ?
N2A C6A C7A 107.3(5) . . ?
C5A C6A C7A 126.8(5) . . ?
C6A C7A H7A 125.6 . . ?
C8A C7A C6A 108.7(5) . . ?
C8A C7A H7A 125.6 . . ?
C7A C8A H8A 126.3 . . ?
C7A C8A C9A 107.5(6) . . ?
C9A C8A H8A 126.3 . . ?
N2A C9A C8A 108.4(5) . . ?
N2A C9A C10A 126.9(5) . . ?
C10A C9A C8A 124.6(6) . . ?
C1A C10A C11A 117.4(5) 3_565 . ?
C9A C10A C1A 125.1(5) . 3_565 ?
C9A C10A C11A 117.5(5) . . ?
C12A C11A C10A 121.9(6) . . ?
C12A C11A C16A 117.7(6) . . ?
C16A C11A C10A 120.4(6) . . ?
C11A C12A H12A 119.7 . . ?
C11A C12A C13A 120.5(7) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.2(8) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 119.4(8) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.5(8) . . ?
C16A C15A H15A 119.8 . . ?
C11A C16A H16A 119.2 . . ?
C15A C16A C11A 121.7(8) . . ?
C15A C16A H16A 119.2 . . ?
C18A C17A C5A 120.1(6) . . ?
C22A C17A C5A 121.1(6) . . ?
C22A C17A C18A 118.7(6) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A C17A 119.7(7) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A C18A 121.2(8) . . ?
C20A C19A H19A 119.4 . . ?
C19A C20A H20A 120.3 . . ?
C19A C20A C21A 119.4(7) . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A H21A 119.9 . . ?
C20A C21A C22A 120.1(8) . . ?
C22A C21A H21A 119.9 . . ?
C17A C22A C21A 120.8(7) . . ?
C17A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
O1A C23A H23D 109.5 . . ?
O1A C23A H23E 109.5 . . ?
O1A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Cl1 C24 Cl2 109.0(6) . . ?
Cl1 C24 Cl3 109.3(6) . . ?
Cl1 C24 H24 109.0 . . ?
Cl2 C24 H24 109.0 . . ?
Cl3 C24 Cl2 111.5(6) . . ?
Cl3 C24 H24 109.0 . . ?
Cl4 C25 Cl5 108.5(6) . . ?
Cl4 C25 H25 109.2 . . ?
Cl5 C25 H25 109.2 . . ?
Cl6 C25 Cl4 111.5(6) . . ?
Cl6 C25 Cl5 109.2(6) . . ?
Cl6 C25 H25 109.2 . . ?
F1 P1 F6 88.2(5) . . ?
F2 P1 F1 90.7(6) . . ?
F2 P1 F3 94.7(5) . . ?
F2 P1 F6 81.5(6) . . ?
F3 P1 F1 173.4(6) . . ?
F3 P1 F6 88.9(5) . . ?
F4 P1 F1 86.7(6) . . ?
F4 P1 F2 172.6(7) . . ?
F4 P1 F3 87.5(6) . . ?
F4 P1 F6 91.5(7) . . ?
F5 P1 F1 92.0(6) . . ?
F5 P1 F2 95.4(8) . . ?
F5 P1 F3 91.3(6) . . ?
F5 P1 F4 91.5(8) . . ?
F5 P1 F6 177.0(9) . . ?
Cl8 C26 H26 114.1 . . ?
Cl8 C26 Cl9 99.4(6) . . ?
Cl7 C26 Cl8 113.6(9) . . ?
Cl7 C26 H26 114.1 . . ?
Cl7 C26 Cl9 99.7(6) . . ?
Cl9 C26 H26 114.1 . . ?
Cl7A C27 H27 115.3 . . ?
Cl8A C27 Cl7A 107.4(9) . . ?
Cl8A C27 H27 115.3 . . ?
Cl9A C27 Cl7A 98.1(7) . . ?
Cl9A C27 Cl8A 103.4(13) . . ?
Cl9A C27 H27 115.3 . . ?

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 N1 C1 C2 178.6(4) . . . . ?
Sb1 N1 C1 C10 -1.1(9) . . . . ?
Sb1 N1 C4 C3 -178.0(4) . . . . ?
Sb1 N1 C4 C5 0.3(8) . . . . ?
Sb1 N2 C6 C5 -1.6(8) . . . . ?
Sb1 N2 C6 C7 179.8(4) . . . . ?
Sb1 N2 C9 C8 -179.4(4) . . . . ?
Sb1 N2 C9 C10 0.2(8) . . . 3_666 ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N1 C1 C10 C9 0.8(10) . . . 3_666 ?
N1 C1 C10 C11 -178.8(6) . . . . ?
N1 C4 C5 C6 -1.1(10) . . . . ?
N1 C4 C5 C17 178.4(5) . . . . ?
N2 C6 C7 C8 -0.7(7) . . . . ?
C1 N1 C4 C3 1.3(6) . . . . ?
C1 N1 C4 C5 179.7(6) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C1 C10 C11 C12 66.4(8) . . . . ?
C1 C10 C11 C16 -112.4(7) . . . . ?
C2 C1 C10 C9 -178.8(6) . . . 3_666 ?
C2 C1 C10 C11 1.6(9) . . . . ?
C2 C3 C4 N1 -1.4(7) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C3 C4 C5 C6 177.0(6) . . . . ?
C3 C4 C5 C17 -3.5(9) . . . . ?
C4 N1 C1 C2 -0.8(7) . . . . ?
C4 N1 C1 C10 179.5(6) . . . . ?
C4 C5 C6 N2 1.8(9) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
C4 C5 C17 C18 109.0(6) . . . . ?
C4 C5 C17 C22 -70.1(8) . . . . ?
C5 C6 C7 C8 -179.3(6) . . . . ?
C5 C17 C18 C19 -177.7(6) . . . . ?
C5 C17 C22 C21 178.3(7) . . . . ?
C6 N2 C9 C8 0.0(6) . . . . ?
C6 N2 C9 C10 179.6(5) . . . 3_666 ?
C6 C5 C17 C18 -71.5(7) . . . . ?
C6 C5 C17 C22 109.4(7) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 N2 -0.5(7) . . . . ?
C7 C8 C9 C10 180.0(6) . . . 3_666 ?
C9 N2 C6 C5 178.9(5) . . . . ?
C9 N2 C6 C7 0.4(6) . . . . ?
C9 C10 C11 C12 -113.3(7) 3_666 . . . ?
C9 C10 C11 C16 67.9(8) 3_666 . . . ?
C10 C1 C2 C3 179.6(6) . . . . ?
C10 C11 C12 C13 179.8(7) . . . . ?
C10 C11 C16 C15 179.9(6) . . . . ?
C11 C12 C13 C14 1.1(12) . . . . ?
C12 C11 C16 C15 1.1(10) . . . . ?
C12 C13 C14 C15 -0.6(13) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C14 C15 C16 C11 -0.6(11) . . . . ?
C16 C11 C12 C13 -1.3(10) . . . . ?
C17 C5 C6 N2 -177.6(5) . . . . ?
C17 C5 C6 C7 0.7(9) . . . . ?
C17 C18 C19 C20 -1.0(12) . . . . ?
C18 C17 C22 C21 -0.8(11) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C19 C20 C21 C22 0.5(14) . . . . ?
C20 C21 C22 C17 -0.2(13) . . . . ?
C22 C17 C18 C19 1.4(10) . . . . ?
Sb2 N1A C1A C2A 175.8(4) . . . . ?
Sb2 N1A C1A C10A -3.8(8) . . . 3_565 ?
Sb2 N1A C4A C3A -175.4(4) . . . . ?
Sb2 N1A C4A C5A 5.2(8) . . . . ?
Sb2 N2A C6A C5A 7.0(8) . . . . ?
Sb2 N2A C6A C7A -172.7(4) . . . . ?
Sb2 N2A C9A C8A 173.1(4) . . . . ?
Sb2 N2A C9A C10A -3.1(9) . . . . ?
N1A C1A C2A C3A -0.1(7) . . . . ?
N1A C4A C5A C6A -4.3(9) . . . . ?
N1A C4A C5A C17A 177.4(5) . . . . ?
N2A C6A C7A C8A -0.8(7) . . . . ?
N2A C9A C10A C1A 2.1(10) . . . 3_565 ?
N2A C9A C10A C11A -177.2(6) . . . . ?
C1A N1A C4A C3A 0.9(6) . . . . ?
C1A N1A C4A C5A -178.5(5) . . . . ?
C1A C2A C3A C4A 0.7(7) . . . . ?
C1A C10A C11A C12A 64.0(8) 3_565 . . . ?
C1A C10A C11A C16A -114.8(7) 3_565 . . . ?
C2A C3A C4A N1A -1.0(7) . . . . ?
C2A C3A C4A C5A 178.4(6) . . . . ?
C3A C4A C5A C6A 176.4(6) . . . . ?
C3A C4A C5A C17A -1.8(9) . . . . ?
C4A N1A C1A C2A -0.5(6) . . . . ?
C4A N1A C1A C10A 179.9(5) . . . 3_565 ?
C4A C5A C6A N2A -2.3(9) . . . . ?
C4A C5A C6A C7A 177.3(6) . . . . ?
C4A C5A C17A C18A -62.4(8) . . . . ?
C4A C5A C17A C22A 116.9(7) . . . . ?
C5A C6A C7A C8A 179.6(6) . . . . ?
C5A C17A C18A C19A 178.9(7) . . . . ?
C5A C17A C22A C21A -179.2(6) . . . . ?
C6A N2A C9A C8A -0.3(7) . . . . ?
C6A N2A C9A C10A -176.4(6) . . . . ?
C6A C5A C17A C18A 119.1(7) . . . . ?
C6A C5A C17A C22A -61.6(8) . . . . ?
C6A C7A C8A C9A 0.6(8) . . . . ?
C7A C8A C9A N2A -0.2(7) . . . . ?
C7A C8A C9A C10A 176.1(6) . . . . ?
C8A C9A C10A C1A -173.4(6) . . . 3_565 ?
C8A C9A C10A C11A 7.3(9) . . . . ?
C9A N2A C6A C5A -179.7(6) . . . . ?
C9A N2A C6A C7A 0.6(6) . . . . ?
C9A C10A C11A C12A -116.7(6) . . . . ?
C9A C10A C11A C16A 64.6(8) . . . . ?
C10A C1A C2A C3A 179.5(6) 3_565 . . . ?
C10A C11A C12A C13A -178.7(6) . . . . ?
C10A C11A C16A C15A 178.9(6) . . . . ?
C11A C12A C13A C14A -0.2(10) . . . . ?
C12A C11A C16A C15A 0.1(10) . . . . ?
C12A C13A C14A C15A 0.1(11) . . . . ?
C13A C14A C15A C16A 0.0(12) . . . . ?
C14A C15A C16A C11A -0.1(12) . . . . ?
C16A C11A C12A C13A 0.1(9) . . . . ?
C17A C5A C6A N2A 176.0(5) . . . . ?
C17A C5A C6A C7A -4.4(9) . . . . ?
C17A C18A C19A C20A -0.3(13) . . . . ?
C18A C17A C22A C21A 0.1(10) . . . . ?
C18A C19A C20A C21A 1.3(14) . . . . ?
C19A C20A C21A C22A -1.6(13) . . . . ?
C20A C21A C22A C17A 0.9(12) . . . . ?
C22A C17A C18A C19A -0.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.219
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# 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_str0792lt220kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2130978'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H42 N4 O6 Sb, F6 P, 2(C3 H6 O)'
_chemical_formula_sum            'C56 H54 F6 N4 O8 P Sb'
_chemical_formula_weight         1177.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H42 N4 O6 F6 PSb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.6284(7)
_cell_length_b                   10.75280(10)
_cell_length_c                   20.9262(5)
_cell_angle_alpha                90
_cell_angle_beta                 132.011(4)
_cell_angle_gamma                90
_cell_volume                     5120.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30397
_cell_measurement_temperature    219.99(11)
_cell_measurement_theta_max      79.8850
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    5.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.336
_diffrn_reflns_theta_min         3.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.50    --   46.88  55.00   4.00   50
  2  ω     93.00 119.00   0.50    0.50    --   46.88  77.00 -30.00   52
  3  ω     43.00 112.00   0.50    0.50    --   46.88  37.00 150.00  138
  4  ω    109.00 145.00   0.50    0.50    --  113.25 125.00-120.00   72
  5  ω    -29.00   4.00   0.50    0.50    --   46.88 -19.00-120.00   66
  6  ω    -26.00  53.00   0.50    0.50    --   46.88 -55.00-138.00  158
  7  ω     91.00 160.00   0.50    0.50    --  113.25  77.00  30.00  138
  8  ω     90.00 126.00   0.50    0.50    --  113.25  77.00  60.00   72
  9  ω    134.00 174.00   0.50    0.50    --  113.25  77.00  60.00   80
 10  ω     90.00 143.00   0.50    0.50    --  113.25  77.00 120.00  106
 11  ω     96.00 172.00   0.50    0.50    --  113.25  61.00 120.00  152
 12  ω    119.00 144.00   0.50    0.50    --  113.25  77.00  90.00   50
 13  ω     90.00 117.00   0.50    0.50    --  113.25  77.00  90.00   54
 14  ω     97.00 142.00   0.50    0.50    --  113.25  61.00 150.00   90
 15  ω     98.00 177.00   0.50    0.50    --  113.25  61.00  90.00  158
 16  ω     98.00 166.00   0.50    0.50    --  113.25  61.00  60.00  136
 17  ω    100.00 177.00   0.50    0.50    --  113.25  55.00   4.00  154
 18  ω    118.00 144.00   0.50    0.50    --  113.25  45.00 150.00   52
 19  ω    128.00 161.00   0.50    0.50    --  113.25  61.00 -30.00   66
 20  ω    109.00 147.00   0.50    0.50    --  113.25  61.00 -60.00   76
 21  ω    122.00 175.00   0.50    0.50    --  113.25  45.00 -90.00  106
 22  ω    130.00 170.00   0.50    0.50    --  113.25  61.00-180.00   80
 23  ω    101.00 152.00   0.50    0.50    --  113.25  30.00  60.00  102
 24  ω    132.00 158.00   0.50    0.50    --  113.25  15.00 120.00   52
 25  ω     41.00  84.00   0.50    0.50    --  113.25 -77.00 -60.00   86
 26  ω     43.00  96.00   0.50    0.50    --  113.25 -77.00-120.00  106
 27  ω     50.00  82.00   0.50    0.50    --  113.25 -77.00-150.00   64
 28  ω     41.00  66.00   0.50    0.50    --  113.25 -77.00-180.00   50
 29  ω     41.00  87.00   0.50    0.50    --  113.25 -77.00 -90.00   92
 30  ω     42.00  92.00   0.50    0.50    --  113.25 -77.00 -30.00  100
 31  ω     58.00  96.00   0.50    0.50    --  113.25 -77.00  30.00   76
 32  ω     47.00  98.00   0.50    0.50    --  113.25 -94.00  90.00  102
 33  ω     59.00 112.00   0.50    0.50    --  113.25-125.00   0.00  106
 34  ω     46.00  78.00   0.50    0.50    --  113.25-125.00 -90.00   64
 35  ω     43.00  93.00   0.50    0.50    --  113.25-125.00 -60.00  100
 36  ω     56.00 112.00   0.50    0.50    --  113.25-125.00-120.00  112
 37  ω     45.00 112.00   0.50    0.50    --  113.25-125.00-150.00  134
 38  ω     86.00 111.00   0.50    0.50    --  113.25-125.00-180.00   50
 39  ω     42.00  69.00   0.50    0.50    --  113.25-125.00-180.00   54
 40  ω     44.00  83.00   0.50    0.50    --  113.25 -94.00  30.00   78
 41  ω   -121.00 -90.00   0.50    0.50    --  -46.88-125.00  30.00   62
 42  ω   -106.00 -80.00   0.50    0.50    --  -91.75 -61.00 120.00   52
 43  ω   -111.00 -85.00   0.50    0.50    --  -91.75 -61.00  90.00   52
 44  ω   -103.00 -74.00   0.50    0.50    --  -91.75 -61.00  60.00   58
 45  ω   -104.00 -78.00   0.50    0.50    --  -91.75 -55.00  97.36   52
 46  ω   -103.00 -78.00   0.50    0.50    --  -91.75 -45.00 120.00   50
 47  ω   -164.00-116.00   0.50    0.50    --  -91.75 -61.00  60.00   96
 48  ω   -164.00-138.00   0.50    0.50    --  -91.75 -30.00 120.00   52
 49  ω   -107.00 -81.00   0.50    0.50    --  -91.75 -30.00 120.00   52
 50  ω   -113.00 -87.00   0.50    0.50    --  -91.75 -55.00-138.00   52
 51  ω   -163.00-137.00   0.50    0.50    --  -91.75 -55.00-138.00   52
 52  ω   -119.00 -60.00   0.50    0.50    --  -46.88 -55.00-138.00  118
 53  ω    -60.00  25.00   0.50    0.50    --  -46.88  55.00   4.00  170
 54  ω    -41.00 -16.00   0.50    0.50    --  -91.75  30.00 150.00   50
 55  ω    -49.00 -19.00   0.50    0.50    --  -91.75  55.00   4.00   60
 56  ω    -43.00 -18.00   0.50    0.50    --  -91.75  30.00   0.00   50
 57  ω    -44.00 -16.00   0.50    0.50    --  -91.75  30.00-150.00   56
 58  ω    -60.00 -24.00   0.50    0.50    --  -91.75  45.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0573228000
_diffrn_orient_matrix_UB_12      0.0381230000
_diffrn_orient_matrix_UB_13      -0.0221619000
_diffrn_orient_matrix_UB_21      -0.0350848000
_diffrn_orient_matrix_UB_22      -0.0874479000
_diffrn_orient_matrix_UB_23      -0.0784791000
_diffrn_orient_matrix_UB_31      0.0082781000
_diffrn_orient_matrix_UB_32      -0.1068272000
_diffrn_orient_matrix_UB_33      0.0562640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5120
_reflns_number_total             5552
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+7.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 F1-F3 \\sim F2-F4 \\sim F6-F5
 with sigma of 0.05
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F1-F2 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 \\sim F3-F2 \\sim F3-F4 \\sim F3-F5
\\sim F3-F6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22)
6.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C2A(H2AA,H2AB,
 H2AC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 1.000000 0.500000 0.02435(9) Uani 1 2 d S . P . .
O1 O 0.70302(8) 0.26884(17) 0.68688(12) 0.0420(4) Uani 1 1 d . . . . .
O2 O 0.30582(8) 0.84587(18) -0.06268(10) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.43545(7) 0.91352(16) 0.47897(11) 0.0345(4) Uani 1 1 d . . . . .
N1 N 0.56345(8) 0.91529(17) 0.61758(11) 0.0284(4) Uani 1 1 d . . . . .
N2 N 0.50660(8) 0.85617(17) 0.44033(11) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.58803(11) 0.9647(2) 0.69658(14) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.63662(11) 0.8876(2) 0.76180(15) 0.0370(5) Uani 1 1 d . . . . .
H2 H 0.661810 0.900526 0.821455 0.044 Uiso 1 1 calc R U . . .
C3 C 0.64002(11) 0.7927(2) 0.72254(15) 0.0371(5) Uani 1 1 d . . . . .
H3 H 0.667994 0.728345 0.750291 0.045 Uiso 1 1 calc R U . . .
C4 C 0.59364(10) 0.8075(2) 0.63163(14) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.58173(10) 0.7275(2) 0.56862(14) 0.0311(5) Uani 1 1 d . . . . .
C6 C 0.54197(11) 0.7521(2) 0.48011(15) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.53121(11) 0.6745(2) 0.41514(15) 0.0359(5) Uani 1 1 d . . . . .
H7 H 0.548872 0.597156 0.424186 0.043 Uiso 1 1 calc R U . . .
C8 C 0.49115(11) 0.7323(2) 0.33845(15) 0.0352(5) Uani 1 1 d . . . . .
H8 H 0.476858 0.703184 0.285055 0.042 Uiso 1 1 calc R U . . .
C9 C 0.47432(10) 0.8458(2) 0.35298(14) 0.0300(4) Uani 1 1 d . . . . .
C10 C 0.43085(10) 0.9286(2) 0.28913(14) 0.0302(5) Uani 1 1 d . . . . .
C11 C 0.61350(11) 0.6059(2) 0.59959(14) 0.0314(5) Uani 1 1 d . . . . .
C12 C 0.65453(11) 0.5759(2) 0.59282(16) 0.0353(5) Uani 1 1 d . . . . .
H12 H 0.662358 0.632705 0.567411 0.042 Uiso 1 1 calc R U . . .
C13 C 0.68384(12) 0.4632(3) 0.62324(17) 0.0370(5) Uani 1 1 d . . . . .
H13 H 0.711977 0.444401 0.619350 0.044 Uiso 1 1 calc R U . . .
C14 C 0.67188(11) 0.3779(2) 0.65937(15) 0.0334(5) Uani 1 1 d . . . . .
C15 C 0.63087(12) 0.4057(2) 0.66605(17) 0.0398(6) Uani 1 1 d . . . . .
H15 H 0.622522 0.347966 0.690348 0.048 Uiso 1 1 calc R U . . .
C16 C 0.60219(14) 0.5199(3) 0.6365(2) 0.0393(6) Uani 1 1 d . . . . .
H16 H 0.574690 0.539190 0.641580 0.047 Uiso 1 1 calc R U . . .
C17 C 0.40096(10) 0.9027(2) 0.19742(14) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.36485(12) 0.7994(2) 0.15348(15) 0.0373(5) Uani 1 1 d . . . . .
H18 H 0.361386 0.740435 0.183027 0.045 Uiso 1 1 calc R U . . .
C19 C 0.33394(12) 0.7824(2) 0.06677(16) 0.0382(5) Uani 1 1 d . . . . .
H19 H 0.309319 0.712909 0.037673 0.046 Uiso 1 1 calc R U . . .
C20 C 0.33945(10) 0.8682(2) 0.02321(14) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.37710(12) 0.9688(3) 0.06659(16) 0.0357(5) Uani 1 1 d . . . . .
H21 H 0.382208 1.025134 0.037682 0.043 Uiso 1 1 calc R U . . .
C22 C 0.40719(14) 0.9856(2) 0.15317(19) 0.0360(6) Uani 1 1 d . . . . .
H22 H 0.432263 1.054496 0.182355 0.043 Uiso 1 1 calc R U . . .
C23 C 0.69323(14) 0.1798(3) 0.72657(19) 0.0486(7) Uani 1 1 d . . . . .
H23A H 0.652481 0.153418 0.685826 0.073 Uiso 1 1 calc R U . . .
H23B H 0.701996 0.217040 0.776299 0.073 Uiso 1 1 calc R U . . .
H23C H 0.718541 0.108463 0.744618 0.073 Uiso 1 1 calc R U . . .
C24 C 0.30662(13) 0.9372(3) -0.11149(16) 0.0446(6) Uani 1 1 d . . . . .
H24A H 0.282286 0.909362 -0.170600 0.067 Uiso 1 1 calc R U . . .
H24B H 0.346632 0.948950 -0.087094 0.067 Uiso 1 1 calc R U . . .
H24C H 0.291488 1.015259 -0.109927 0.067 Uiso 1 1 calc R U . . .
C25 C 0.44420(13) 0.8020(3) 0.52289(19) 0.0454(6) Uani 1 1 d . . . . .
H25A H 0.406555 0.770470 0.500495 0.068 Uiso 1 1 calc R U . . .
H25B H 0.469028 0.819037 0.583854 0.068 Uiso 1 1 calc R U . . .
H25C H 0.462995 0.740463 0.514253 0.068 Uiso 1 1 calc R U . . .
P1 P 0.4942(4) 0.38691(13) 0.2444(6) 0.0604(10) Uani 0.5 1 d D U P A -1
F1 F 0.4696(5) 0.3763(12) 0.2874(8) 0.167(5) Uani 0.5 1 d D U P A -1
F2 F 0.4415(5) 0.2951(10) 0.1822(8) 0.192(5) Uani 0.5 1 d D U P A -1
F3 F 0.4883(7) 0.3953(7) 0.1668(7) 0.189(6) Uani 0.5 1 d D U P A -1
F4 F 0.5439(4) 0.4652(15) 0.3183(8) 0.226(8) Uani 0.5 1 d D U P A -1
F5 F 0.4554(4) 0.5018(6) 0.2140(7) 0.129(4) Uani 0.5 1 d D U P A -1
F6 F 0.5307(4) 0.2724(8) 0.2699(6) 0.178(6) Uani 0.5 1 d D U P A -1
O1A O 0.74334(17) 0.4718(4) 0.5349(2) 0.0882(10) Uani 1 1 d . . . . .
C1A C 0.70694(17) 0.4136(4) 0.4698(2) 0.0600(8) Uani 1 1 d . . . . .
C2A C 0.6803(3) 0.2958(5) 0.4701(4) 0.0978(15) Uani 1 1 d . . . . .
H2AA H 0.702998 0.268101 0.528865 0.147 Uiso 1 1 calc R U . . .
H2AB H 0.680727 0.231860 0.437794 0.147 Uiso 1 1 calc R U . . .
H2AC H 0.640136 0.311800 0.443790 0.147 Uiso 1 1 calc R U . . .
C3A C 0.6854(3) 0.4600(5) 0.3867(3) 0.0845(13) Uani 1 1 d . . . . .
H3AA H 0.704602 0.538119 0.395516 0.127 Uiso 1 1 calc R U . . .
H3AB H 0.643261 0.472745 0.347728 0.127 Uiso 1 1 calc R U . . .
H3AC H 0.694158 0.399584 0.362192 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O3 1.9500(17) . ?
Sb1 O3 1.9501(17) 5_676 ?
Sb1 N1 2.0640(17) 5_676 ?
Sb1 N1 2.0640(18) . ?
Sb1 N2 2.0808(18) 5_676 ?
Sb1 N2 2.0809(18) . ?
O1 C14 1.372(3) . ?
O1 C23 1.424(3) . ?
O2 C20 1.368(3) . ?
O2 C24 1.429(3) . ?
O3 C25 1.423(3) . ?
N1 C1 1.384(3) . ?
N1 C4 1.386(3) . ?
N2 C6 1.383(3) . ?
N2 C9 1.383(3) . ?
C1 C2 1.430(3) . ?
C1 C10 1.404(3) 5_676 ?
C2 H2 0.9400 . ?
C2 C3 1.358(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.430(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.402(3) . ?
C5 C11 1.494(3) . ?
C6 C7 1.433(3) . ?
C7 H7 0.9400 . ?
C7 C8 1.353(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.434(3) . ?
C9 C10 1.403(3) . ?
C10 C17 1.499(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.389(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.385(4) . ?
C14 C15 1.386(4) . ?
C15 H15 0.9400 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.393(3) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.384(3) . ?
C20 C21 1.387(4) . ?
C21 H21 0.9400 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
P1 F1 1.516(9) . ?
P1 F2 1.569(8) . ?
P1 F3 1.511(9) . ?
P1 F4 1.506(8) . ?
P1 F5 1.527(7) . ?
P1 F6 1.501(7) . ?
O1A C1A 1.208(5) . ?
C1A C2A 1.508(6) . ?
C1A C3A 1.473(6) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A H2AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?

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
O3 Sb1 O3 180.0 . 5_676 ?
O3 Sb1 N1 93.55(7) 5_676 5_676 ?
O3 Sb1 N1 86.44(7) 5_676 . ?
O3 Sb1 N1 86.45(7) . 5_676 ?
O3 Sb1 N1 93.56(7) . . ?
O3 Sb1 N2 89.94(8) . 5_676 ?
O3 Sb1 N2 89.93(8) 5_676 . ?
O3 Sb1 N2 90.06(8) . . ?
O3 Sb1 N2 90.07(8) 5_676 5_676 ?
N1 Sb1 N1 180.0 5_676 . ?
N1 Sb1 N2 89.73(7) . . ?
N1 Sb1 N2 90.27(7) . 5_676 ?
N1 Sb1 N2 89.73(7) 5_676 5_676 ?
N1 Sb1 N2 90.27(7) 5_676 . ?
N2 Sb1 N2 180.0 5_676 . ?
C14 O1 C23 117.4(2) . . ?
C20 O2 C24 117.4(2) . . ?
C25 O3 Sb1 122.13(16) . . ?
C1 N1 Sb1 125.45(15) . . ?
C1 N1 C4 108.37(18) . . ?
C4 N1 Sb1 125.74(14) . . ?
C6 N2 Sb1 126.30(14) . . ?
C9 N2 Sb1 125.63(15) . . ?
C9 N2 C6 108.03(18) . . ?
N1 C1 C2 107.7(2) . . ?
N1 C1 C10 126.5(2) . 5_676 ?
C10 C1 C2 125.7(2) 5_676 . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.1(2) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 107.64(19) . . ?
N1 C4 C5 126.6(2) . . ?
C5 C4 C3 125.7(2) . . ?
C4 C5 C11 116.42(19) . . ?
C6 C5 C4 125.1(2) . . ?
C6 C5 C11 118.4(2) . . ?
N2 C6 C5 125.9(2) . . ?
N2 C6 C7 108.05(19) . . ?
C5 C6 C7 126.1(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(2) . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 107.96(19) . . ?
N2 C9 C10 126.2(2) . . ?
C10 C9 C8 125.8(2) . . ?
C1 C10 C17 116.0(2) 5_676 . ?
C9 C10 C1 125.4(2) . 5_676 ?
C9 C10 C17 118.6(2) . . ?
C12 C11 C5 121.9(2) . . ?
C16 C11 C5 119.4(2) . . ?
C16 C11 C12 118.7(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
O1 C14 C13 115.6(2) . . ?
O1 C14 C15 124.4(2) . . ?
C13 C14 C15 120.1(2) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 121.9(2) . . ?
C22 C17 C10 119.7(2) . . ?
C22 C17 C18 118.4(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
O2 C20 C19 115.6(2) . . ?
O2 C20 C21 124.2(2) . . ?
C19 C20 C21 120.2(2) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.3(2) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F1 P1 F2 78.6(7) . . ?
F1 P1 F5 75.6(7) . . ?
F3 P1 F1 153.2(9) . . ?
F3 P1 F2 80.1(7) . . ?
F3 P1 F5 90.3(6) . . ?
F4 P1 F1 89.7(8) . . ?
F4 P1 F2 167.4(10) . . ?
F4 P1 F3 112.4(8) . . ?
F4 P1 F5 86.8(6) . . ?
F5 P1 F2 94.8(7) . . ?
F6 P1 F1 105.9(8) . . ?
F6 P1 F2 83.5(6) . . ?
F6 P1 F3 87.5(7) . . ?
F6 P1 F4 95.3(9) . . ?
F6 P1 F5 177.3(8) . . ?
O1A C1A C2A 121.6(4) . . ?
O1A C1A C3A 120.2(4) . . ?
C3A C1A C2A 118.2(4) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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 N1 C1 C2 -170.36(17) . . . . ?
Sb1 N1 C1 C10 9.4(4) . . . 5_676 ?
Sb1 N1 C4 C3 170.31(17) . . . . ?
Sb1 N1 C4 C5 -9.0(4) . . . . ?
Sb1 N2 C6 C5 -3.0(4) . . . . ?
Sb1 N2 C6 C7 177.54(17) . . . . ?
Sb1 N2 C9 C8 -178.66(16) . . . . ?
Sb1 N2 C9 C10 -1.3(3) . . . . ?
O1 C14 C15 C16 179.5(3) . . . . ?
O2 C20 C21 C22 177.1(3) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
N1 C4 C5 C6 9.1(4) . . . . ?
N1 C4 C5 C11 -169.5(2) . . . . ?
N2 C6 C7 C8 1.2(3) . . . . ?
N2 C9 C10 C1 -1.4(4) . . . 5_676 ?
N2 C9 C10 C17 179.2(2) . . . . ?
C1 N1 C4 C3 -2.4(3) . . . . ?
C1 N1 C4 C5 178.3(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C10 C17 C18 -113.3(3) 5_676 . . . ?
C1 C10 C17 C22 64.1(3) 5_676 . . . ?
C2 C3 C4 N1 1.5(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C3 C4 C5 C6 -170.0(3) . . . . ?
C3 C4 C5 C11 11.3(4) . . . . ?
C4 N1 C1 C2 2.4(3) . . . . ?
C4 N1 C1 C10 -177.8(2) . . . 5_676 ?
C4 C5 C6 N2 -2.6(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C4 C5 C11 C12 -114.7(3) . . . . ?
C4 C5 C11 C16 65.1(3) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C5 C11 C12 C13 179.1(2) . . . . ?
C5 C11 C16 C15 180.0(3) . . . . ?
C6 N2 C9 C8 -1.1(3) . . . . ?
C6 N2 C9 C10 176.3(2) . . . . ?
C6 C5 C11 C12 66.6(3) . . . . ?
C6 C5 C11 C16 -113.6(3) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C7 C8 C9 N2 1.8(3) . . . . ?
C7 C8 C9 C10 -175.6(2) . . . . ?
C8 C9 C10 C1 175.6(3) . . . 5_676 ?
C8 C9 C10 C17 -3.8(4) . . . . ?
C9 N2 C6 C5 179.5(2) . . . . ?
C9 N2 C6 C7 0.0(3) . . . . ?
C9 C10 C17 C18 66.2(3) . . . . ?
C9 C10 C17 C22 -116.4(3) . . . . ?
C10 C1 C2 C3 178.7(3) 5_676 . . . ?
C10 C17 C18 C19 174.8(2) . . . . ?
C10 C17 C22 C21 -175.8(3) . . . . ?
C11 C5 C6 N2 176.0(2) . . . . ?
C11 C5 C6 C7 -4.6(4) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C12 C13 C14 O1 179.5(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C17 C22 C21 1.8(4) . . . . ?
C18 C19 C20 O2 -177.9(2) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 C17 C18 C19 -2.6(4) . . . . ?
C23 O1 C14 C13 178.4(2) . . . . ?
C23 O1 C14 C15 -1.4(4) . . . . ?
C24 O2 C20 C19 175.2(2) . . . . ?
C24 O2 C20 C21 -4.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_str0757lt230kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2130980'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H58 N4 O14 Sb, 2(C H Cl3), F6 P'
_chemical_formula_sum            'C60 H60 Cl6 F6 N4 O14 P Sb'
_chemical_formula_weight         1540.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H58 N4 O14 F6 P Sb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.52553(12)
_cell_length_b                   14.3097(2)
_cell_length_c                   14.55804(17)
_cell_angle_alpha                104.0630(11)
_cell_angle_beta                 103.8304(11)
_cell_angle_gamma                102.0038(12)
_cell_volume                     1604.74(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18170
_cell_measurement_temperature    229.99(11)
_cell_measurement_theta_max      79.6470
_cell_measurement_theta_min      3.2900
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    6.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.114
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -63.00   0.50    0.50    --  -46.88 -18.00  -8.00  112
  2  ω     33.00 123.00   0.50    0.50    --   46.88  18.00 159.00  180
  3  ω    -20.00  16.00   0.50    0.50    --   46.88 -18.00  -8.00   72
  4  ω   -108.00 -82.00   0.50    2.50    --  -91.75 -18.00  -8.00   52
  5  ω   -159.00-121.00   0.50    2.50    --  -91.75 -18.00  -8.00   76
  6  ω    108.00 165.00   0.50    2.50    --  113.25  18.00 159.00  114
  7  ω   -120.00 -95.00   0.50    0.50    --  -46.88 -77.00-150.00   50
  8  ω    -30.00  29.00   0.50    0.50    --  -46.88  18.00 159.00  118
  9  ω     37.00  94.00   0.50    0.50    --   46.88-125.00-150.00  114
 10  ω      9.00  53.00   0.50    0.50    --   46.88 -57.00-180.00   88
 11  ω    -23.00  69.00   0.50    0.50    --   46.88 -77.00   0.00  184
 12  ω    -61.00 -23.00   0.50    2.50    --  -91.75  45.00 120.00   76
 13  ω    -57.00 -31.00   0.50    2.50    --  -91.75  45.00 150.00   52
 14  ω    -45.00 -17.00   0.50    2.50    --  -91.75  30.00 -30.00   56
 15  ω    -86.00 -29.00   0.50    2.50    --  -91.75 125.00-150.00  114
 16  ω    104.00 166.00   0.50    2.50    --  113.25  45.00  60.00  124
 17  ω     65.00 109.00   0.50    2.50    --  113.25-125.00 -90.00   88
 18  ω     83.00 112.00   0.50    2.50    --  113.25-125.00 -30.00   58
 19  ω    100.00 153.00   0.50    2.50    --  113.25  45.00 -90.00  106
 20  ω     43.00  72.00   0.50    2.50    --  113.25 -77.00  90.00   58
 21  ω     42.00  90.00   0.50    2.50    --  113.25 -77.00 150.00   96
 22  ω     44.00  70.00   0.50    2.50    --  113.25 -94.00  90.00   52
 23  ω     48.00  93.00   0.50    2.50    --  113.25 -77.00-120.00   90
 24  ω     63.00 107.00   0.50    2.50    --  113.25 -94.00  60.00   88
 25  ω     44.00  83.00   0.50    2.50    --  113.25 -94.00 150.00   78
 26  ω    104.00 158.00   0.50    2.50    --  113.25  45.00-150.00  108
 27  ω     48.00  88.00   0.50    2.50    --  113.25 -77.00  30.00   80
 28  ω     54.00  80.00   0.50    2.50    --  113.25-125.00 -30.00   52
 29  ω     41.00  91.00   0.50    2.50    --  113.25 -77.00 -60.00  100
 30  ω    101.00 172.00   0.50    2.50    --  113.25  15.00 120.00  142
 31  ω     67.00 111.00   0.50    2.50    --  113.25-125.00-120.00   88
 32  ω     74.00 112.00   0.50    2.50    --  113.25-125.00   0.00   76
 33  ω    101.00 161.00   0.50    2.50    --  113.25  61.00-180.00  120
 34  ω    101.00 128.00   0.50    2.50    --  113.25  61.00   0.00   54
 35  ω    134.00 175.00   0.50    2.50    --  113.25  61.00   0.00   82
 36  ω     59.00 101.00   0.50    2.50    --  113.25 -94.00  30.00   84
 37  ω    103.00 177.00   0.50    2.50    --  113.25  30.00 -60.00  148
 38  ω     43.00 112.00   0.50    2.50    --  113.25-125.00  60.00  138
 39  ω     80.00 111.00   0.50    2.50    --  113.25-125.00-150.00   62
 40  ω     48.00  73.00   0.50    2.50    --  113.25-125.00-150.00   50
 41  ω    108.00 136.00   0.50    2.50    --  113.25  45.00 -30.00   56
 42  ω    147.00 178.00   0.50    2.50    --  113.25  45.00 -30.00   62
 43  ω     60.00  85.00   0.50    2.50    --  113.25 -94.00-120.00   50
 44  ω     61.00 112.00   0.50    2.50    --  113.25-125.00-180.00  102
 45  ω     90.00 143.00   0.50    2.50    --  113.25  77.00-150.00  106
 46  ω     79.00 107.00   0.50    2.50    --  113.25 -94.00 -90.00   56
 47  ω     45.00  90.00   0.50    2.50    --  113.25 -94.00 120.00   90
 48  ω     48.00  73.00   0.50    2.50    --  113.25 -77.00 -90.00   50
 49  ω     42.00 111.00   0.50    2.50    --  113.25-125.00  30.00  138
 50  ω     82.00 107.00   0.50    2.50    --  113.25 -94.00-180.00   50
 51  ω     45.00  70.00   0.50    2.50    --  113.25-125.00 120.00   50
 52  ω     87.00 112.00   0.50    2.50    --  113.25-125.00 120.00   50
 53  ω     79.00 104.00   0.50    2.50    --  113.25 -94.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1392769000
_diffrn_orient_matrix_UB_12      0.0918708000
_diffrn_orient_matrix_UB_13      0.0072068000
_diffrn_orient_matrix_UB_21      0.1335669000
_diffrn_orient_matrix_UB_22      -0.0548835000
_diffrn_orient_matrix_UB_23      0.0267011000
_diffrn_orient_matrix_UB_31      -0.0199035000
_diffrn_orient_matrix_UB_32      -0.0439690000
_diffrn_orient_matrix_UB_33      -0.1111690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6785
_reflns_number_total             6858
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+2.9743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6A-C28A
 1.45 with sigma of 0.02
 C30A-Cl2A
 1.8 with sigma of 0.01
 C30A-Cl3A
 1.8 with sigma of 0.01
 C30A-Cl1A
 1.8 with sigma of 0.01
 C29A-O7
 1.37 with sigma of 0.01
 Cl3A-Cl1A
 2.7 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C30 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O7 \\sim C29: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C30A \\sim Cl1A \\sim Cl2A \\sim Cl3A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
O7 \\sim C29A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(O5) = Uanis(O5A)
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22)
Uanis(C17A) = Uanis(C18A) = Uanis(C19A) = Uanis(C20A) = Uanis(C21A) =
Uanis(C22A) = Uanis(C28A)
Uanis(C26) = Uanis(C27) = Uanis(C28)
Uanis(C30) = Uanis(C30A)
Uanis(Cl3) = Uanis(Cl1A) = Uanis(Cl1) = Uanis(Cl2A) = Uanis(Cl2) = Uanis(Cl3A)
Uanis(C29) = Uanis(C29A)
Uanis(C27A) = Uanis(C28A)
4. Rigid body (RIGU) restrains
 C30A, Cl1A, Cl2A, Cl3A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7, C29
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C30, Cl1, Cl3, Cl2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7, C29A
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
5. Others
 Sof(Cl3A)=Sof(Cl1A)=Sof(C30A)=Sof(H30A)=Sof(Cl2A)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C30)=
 Sof(H30)=FVAR(1)
 Sof(O6A)=Sof(C17A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(C20A)=Sof(C19A)=
 Sof(C18A)=Sof(H18A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(O5A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(O4A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 1-FVAR(2)
 Sof(O4)=Sof(O5)=Sof(O6)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=Sof(C21)=
 Sof(C22)=Sof(H22)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C30A(H30A)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C16(H16), C18(H18), C22(H22),
 C22A(H22A), C18A(H18A)
6.c Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C17A(C22A,C21A,C20A,C19A,C18A)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C),
 C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F), C26A(H26D,H26E,H26F), C29A(H29D,
 H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 0.500000 0.500000 0.03013(14) Uani 1 2 d S . P B .
O1 O 1.3548(4) 0.8911(3) 0.5200(3) 0.0546(9) Uani 1 1 d . . . . .
O2 O 1.3215(4) 1.0702(2) 0.6082(3) 0.0518(8) Uani 1 1 d . . . . .
O3 O 1.0625(4) 1.0859(2) 0.6757(3) 0.0505(8) Uani 1 1 d . . . . .
O4 O 0.2817(19) 0.3302(11) -0.1017(12) 0.059(3) Uani 0.737(6) 1 d . . P A 1
O5 O 0.2399(7) 0.4973(5) -0.1455(3) 0.0594(13) Uani 0.737(6) 1 d . . P A 1
O6 O 0.1936(12) 0.6464(7) -0.0136(7) 0.0575(19) Uani 0.737(6) 1 d . . P A 1
O7 O 0.6582(4) 0.4230(2) 0.4752(3) 0.0465(7) Uani 1 1 d D U . . .
N1 N 0.6860(4) 0.5979(2) 0.6283(2) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.5713(4) 0.5919(2) 0.4178(2) 0.0323(6) Uani 1 1 d . . . . .
C1 C 0.7236(5) 0.5837(3) 0.7204(3) 0.0359(8) Uani 1 1 d . . . . .
C2 C 0.8730(6) 0.6624(4) 0.7836(3) 0.0450(10) Uani 1 1 d . . . . .
H2 H 0.928009 0.670894 0.850535 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9205(6) 0.7221(3) 0.7298(3) 0.0445(10) Uani 1 1 d . . . . .
H3 H 1.013002 0.779758 0.753044 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8045(5) 0.6815(3) 0.6311(3) 0.0365(8) Uani 1 1 d . . . . .
C5 C 0.8142(5) 0.7190(3) 0.5517(3) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.7072(5) 0.6764(3) 0.4540(3) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.7227(5) 0.7127(3) 0.3722(3) 0.0363(8) Uani 1 1 d . . . . .
H7 H 0.803835 0.769985 0.375402 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6002(5) 0.6502(3) 0.2899(3) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.582170 0.656046 0.225490 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5025(5) 0.5737(3) 0.3172(3) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.3638(5) 0.4940(3) 0.2521(3) 0.0354(8) Uani 1 1 d . . . . .
C11 C 0.9537(5) 0.8115(3) 0.5712(3) 0.0348(8) Uani 1 1 d . . . . .
C12 C 1.0903(6) 0.8033(3) 0.5368(3) 0.0397(9) Uani 1 1 d . . . . .
H12 H 1.098100 0.739813 0.504326 0.048 Uiso 1 1 calc R U . . .
C13 C 1.2157(5) 0.8899(3) 0.5507(3) 0.0406(9) Uani 1 1 d . . . . .
C14 C 1.2016(5) 0.9841(3) 0.5976(3) 0.0385(8) Uani 1 1 d . . . . .
C15 C 1.0644(5) 0.9909(3) 0.6316(3) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.9390(5) 0.9042(3) 0.6183(3) 0.0371(8) Uani 1 1 d . . . . .
H16 H 0.845774 0.908820 0.641047 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3085(11) 0.4908(5) 0.1449(3) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
C18 C 0.3173(9) 0.4095(4) 0.0732(4) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
H18 H 0.344468 0.354709 0.091221 0.049 Uiso 0.737(6) 1 calc R U P A 1
C19 C 0.2859(6) 0.4092(3) -0.0250(4) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
C20 C 0.2457(7) 0.4903(3) -0.0516(3) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
C21 C 0.2369(6) 0.5716(3) 0.0201(3) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
C22 C 0.2683(9) 0.5719(4) 0.1183(3) 0.0409(8) Uani 0.737(6) 1 d G . P A 1
H22 H 0.262363 0.626862 0.166799 0.049 Uiso 0.737(6) 1 calc R U P A 1
C23 C 1.3807(9) 0.7975(5) 0.4784(6) 0.0754(19) Uani 1 1 d . . . . .
H23A H 1.283910 0.757263 0.421554 0.113 Uiso 1 1 calc R U . . .
H23B H 1.395064 0.762546 0.527808 0.113 Uiso 1 1 calc R U . . .
H23C H 1.480721 0.808464 0.457204 0.113 Uiso 1 1 calc R U . . .
C24 C 1.4674(7) 1.0947(5) 0.6898(6) 0.0721(17) Uani 1 1 d . . . . .
H24A H 1.532098 1.047677 0.675691 0.108 Uiso 1 1 calc R U . . .
H24B H 1.435093 1.091008 0.748628 0.108 Uiso 1 1 calc R U . . .
H24C H 1.535212 1.162276 0.701145 0.108 Uiso 1 1 calc R U . . .
C25 C 0.9190(8) 1.0972(4) 0.7069(5) 0.0630(14) Uani 1 1 d . . . . .
H25A H 0.817745 1.065658 0.650627 0.094 Uiso 1 1 calc R U . . .
H25B H 0.929057 1.168015 0.733052 0.094 Uiso 1 1 calc R U . . .
H25C H 0.912883 1.065468 0.758274 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3162(15) 0.2449(9) -0.0788(7) 0.0680(16) Uani 0.737(6) 1 d . . P A 1
H26A H 0.307967 0.194503 -0.139248 0.102 Uiso 0.737(6) 1 calc R U P A 1
H26B H 0.235391 0.217718 -0.048314 0.102 Uiso 0.737(6) 1 calc R U P A 1
H26C H 0.429041 0.263784 -0.032919 0.102 Uiso 0.737(6) 1 calc R U P A 1
C28 C 0.1836(19) 0.7307(12) 0.0534(9) 0.0680(16) Uani 0.737(6) 1 d . . P A 1
H28A H 0.161172 0.779312 0.019416 0.102 Uiso 0.737(6) 1 calc R U P A 1
H28B H 0.289280 0.760262 0.106655 0.102 Uiso 0.737(6) 1 calc R U P A 1
H28C H 0.093193 0.711575 0.080805 0.102 Uiso 0.737(6) 1 calc R U P A 1
C29 C 0.7445(11) 0.4267(7) 0.4065(7) 0.0703(17) Uani 0.840(3) 1 d . U P B 1
H29A H 0.664843 0.409567 0.340900 0.105 Uiso 0.840(3) 1 calc R U P B 1
H29B H 0.810844 0.379306 0.406650 0.105 Uiso 0.840(3) 1 calc R U P B 1
H29C H 0.818392 0.493999 0.423854 0.105 Uiso 0.840(3) 1 calc R U P B 1
Cl1 Cl 0.6117(4) 0.2553(3) 0.1465(3) 0.1157(6) Uani 0.840(3) 1 d . U P B 1
Cl2 Cl 0.4548(4) 0.1564(3) 0.2665(3) 0.1157(6) Uani 0.840(3) 1 d . U P B 1
Cl3 Cl 0.6402(4) 0.0642(3) 0.1525(3) 0.1157(6) Uani 0.840(3) 1 d . U P B 1
C30 C 0.5033(19) 0.1400(11) 0.1546(12) 0.105(2) Uani 0.840(3) 1 d . U P B 1
H30 H 0.399342 0.108129 0.097494 0.126 Uiso 0.840(3) 1 calc R U P B 1
P1 P 1.000000 1.000000 0.000000 0.0663(5) Uani 1 2 d S . P . .
F1 F 0.9095(11) 0.8865(4) -0.0551(7) 0.167(3) Uani 1 1 d . . . . .
F2 F 0.8493(8) 1.0314(5) -0.0572(7) 0.147(3) Uani 1 1 d . . . . .
F3 F 0.9169(17) 0.9906(8) 0.0801(9) 0.215(5) Uani 1 1 d . . . . .
Cl3A Cl 0.555(2) 0.0141(15) 0.1210(15) 0.1157(6) Uani 0.160(3) 1 d D U P B 2
Cl1A Cl 0.639(2) 0.1843(14) 0.0700(14) 0.1157(6) Uani 0.160(3) 1 d D U P B 2
C30A C 0.522(8) 0.1372(17) 0.145(4) 0.105(2) Uani 0.160(3) 1 d D U P B 2
H30A H 0.406922 0.119342 0.099189 0.126 Uiso 0.160(3) 1 calc R U P B 2
Cl2A Cl 0.521(2) 0.2504(14) 0.2323(14) 0.1157(6) Uani 0.160(3) 1 d D U P B 2
C27 C 0.0819(12) 0.4526(7) -0.2178(6) 0.0680(16) Uani 0.737(6) 1 d . . P A 1
H27A H 0.091905 0.455294 -0.282169 0.102 Uiso 0.737(6) 1 calc R U P A 1
H27B H 0.002868 0.488530 -0.200878 0.102 Uiso 0.737(6) 1 calc R U P A 1
H27C H 0.041803 0.383170 -0.220358 0.102 Uiso 0.737(6) 1 calc R U P A 1
O6A O 0.232(5) 0.339(3) -0.109(3) 0.058(8) Uani 0.263(6) 1 d D . P A 2
C17A C 0.312(3) 0.4927(17) 0.1464(9) 0.045(2) Uani 0.263(6) 1 d G . P A 2
C22A C 0.303(3) 0.4114(14) 0.0680(13) 0.045(2) Uani 0.263(6) 1 d G . P A 2
H22A H 0.342281 0.357853 0.081051 0.054 Uiso 0.263(6) 1 calc R U P A 2
C21A C 0.2346(18) 0.4092(10) -0.0295(10) 0.045(2) Uani 0.263(6) 1 d G . P A 2
C20A C 0.1761(19) 0.4883(11) -0.0487(7) 0.045(2) Uani 0.263(6) 1 d G . P A 2
C19A C 0.1857(18) 0.5697(10) 0.0296(10) 0.045(2) Uani 0.263(6) 1 d G . P A 2
C18A C 0.254(2) 0.5718(14) 0.1271(8) 0.045(2) Uani 0.263(6) 1 d G . P A 2
H18A H 0.260284 0.626830 0.180122 0.054 Uiso 0.263(6) 1 calc R U P A 2
C28A C 0.278(3) 0.2498(19) -0.0982(16) 0.045(2) Uani 0.263(6) 1 d D . P A 2
H28D H 0.253882 0.202216 -0.163388 0.067 Uiso 0.263(6) 1 calc R U P A 2
H28E H 0.213528 0.219702 -0.060851 0.067 Uiso 0.263(6) 1 calc R U P A 2
H28F H 0.397234 0.267413 -0.063000 0.067 Uiso 0.263(6) 1 calc R U P A 2
O5A O 0.101(2) 0.4793(13) -0.1470(10) 0.0594(13) Uani 0.263(6) 1 d . . P A 2
C27A C 0.196(2) 0.5263(15) -0.1969(12) 0.045(2) Uani 0.263(6) 1 d . . P A 2
H27D H 0.126103 0.516725 -0.263410 0.067 Uiso 0.263(6) 1 calc R U P A 2
H27E H 0.288882 0.497347 -0.200942 0.067 Uiso 0.263(6) 1 calc R U P A 2
H27F H 0.241007 0.597486 -0.161084 0.067 Uiso 0.263(6) 1 calc R U P A 2
O4A O 0.129(3) 0.643(2) -0.0005(19) 0.057(5) Uani 0.263(6) 1 d . . P A 2
C26A C 0.156(4) 0.7338(16) 0.0791(16) 0.054(7) Uani 0.263(6) 1 d . . P A 2
H26D H 0.124709 0.784693 0.050990 0.081 Uiso 0.263(6) 1 calc R U P A 2
H26E H 0.273488 0.758106 0.118636 0.081 Uiso 0.263(6) 1 calc R U P A 2
H26F H 0.086798 0.719373 0.120931 0.081 Uiso 0.263(6) 1 calc R U P A 2
C29A C 0.819(3) 0.460(3) 0.475(4) 0.0703(17) Uani 0.160(3) 1 d D U P B 2
H29D H 0.817190 0.492287 0.423283 0.105 Uiso 0.160(3) 1 calc R U P B 2
H29E H 0.870102 0.405762 0.462225 0.105 Uiso 0.160(3) 1 calc R U P B 2
H29F H 0.883896 0.509017 0.539025 0.105 Uiso 0.160(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O7 1.955(3) 2_666 ?
Sb1 O7 1.955(3) . ?
Sb1 N1 2.086(3) 2_666 ?
Sb1 N1 2.086(3) . ?
Sb1 N2 2.076(3) 2_666 ?
Sb1 N2 2.076(3) . ?
O1 C13 1.362(5) . ?
O1 C23 1.415(7) . ?
O2 C14 1.376(5) . ?
O2 C24 1.411(7) . ?
O3 C15 1.360(5) . ?
O3 C25 1.428(7) . ?
O4 C19 1.371(16) . ?
O4 C26 1.410(14) . ?
O5 C20 1.384(5) . ?
O5 C27 1.403(10) . ?
O6 C21 1.362(9) . ?
O6 C28 1.388(16) . ?
O7 C29 1.380(8) . ?
O7 C29A 1.365(10) . ?
N1 C1 1.378(5) . ?
N1 C4 1.380(5) . ?
N2 C6 1.377(5) . ?
N2 C9 1.378(5) . ?
C1 C2 1.441(6) . ?
C1 C10 1.402(5) 2_666 ?
C2 H2 0.9400 . ?
C2 C3 1.357(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.433(6) . ?
C4 C5 1.401(5) . ?
C5 C6 1.398(6) . ?
C5 C11 1.499(5) . ?
C6 C7 1.432(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.349(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.429(5) . ?
C9 C10 1.406(5) . ?
C10 C17 1.504(5) . ?
C10 C17A 1.490(11) . ?
C11 C12 1.389(6) . ?
C11 C16 1.383(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.394(6) . ?
C13 C14 1.399(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.397(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9400 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
Cl1 C30 1.761(13) . ?
Cl2 C30 1.749(14) . ?
Cl3 C30 1.752(14) . ?
C30 H30 0.9900 . ?
P1 F1 1.558(6) 2_775 ?
P1 F1 1.558(6) . ?
P1 F2 1.567(6) 2_775 ?
P1 F2 1.567(6) . ?
P1 F3 1.521(7) 2_775 ?
P1 F3 1.521(7) . ?
Cl3A C30A 1.803(10) . ?
Cl1A C30A 1.803(10) . ?
C30A H30A 0.9900 . ?
C30A Cl2A 1.803(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
O6A C21A 1.33(4) . ?
O6A C28A 1.447(19) . ?
C17A C22A 1.3900 . ?
C17A C18A 1.3900 . ?
C22A H22A 0.9400 . ?
C22A C21A 1.3900 . ?
C21A C20A 1.3900 . ?
C20A C19A 1.3900 . ?
C20A O5A 1.382(16) . ?
C19A C18A 1.3900 . ?
C19A O4A 1.36(3) . ?
C18A H18A 0.9400 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
O5A C27A 1.39(2) . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
O4A C26A 1.45(3) . ?
C26A H26D 0.9700 . ?
C26A H26E 0.9700 . ?
C26A H26F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?

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
O7 Sb1 O7 180.0 2_666 . ?
O7 Sb1 N1 90.68(15) . 2_666 ?
O7 Sb1 N1 89.31(15) 2_666 2_666 ?
O7 Sb1 N1 89.32(15) . . ?
O7 Sb1 N1 90.69(15) 2_666 . ?
O7 Sb1 N2 87.27(14) 2_666 . ?
O7 Sb1 N2 92.73(14) 2_666 2_666 ?
O7 Sb1 N2 92.73(14) . . ?
O7 Sb1 N2 87.27(14) . 2_666 ?
N1 Sb1 N1 180.0 2_666 . ?
N2 Sb1 N1 90.59(13) . . ?
N2 Sb1 N1 90.59(13) 2_666 2_666 ?
N2 Sb1 N1 89.41(13) . 2_666 ?
N2 Sb1 N1 89.41(13) 2_666 . ?
N2 Sb1 N2 180.00(13) . 2_666 ?
C13 O1 C23 117.5(4) . . ?
C14 O2 C24 114.0(4) . . ?
C15 O3 C25 117.3(4) . . ?
C19 O4 C26 117.7(12) . . ?
C20 O5 C27 115.1(6) . . ?
C21 O6 C28 119.3(8) . . ?
C29 O7 Sb1 125.6(4) . . ?
C29A O7 Sb1 126.7(18) . . ?
C1 N1 Sb1 125.9(3) . . ?
C1 N1 C4 108.9(3) . . ?
C4 N1 Sb1 124.8(3) . . ?
C6 N2 Sb1 124.8(3) . . ?
C6 N2 C9 108.8(3) . . ?
C9 N2 Sb1 126.1(2) . . ?
N1 C1 C2 107.3(3) . . ?
N1 C1 C10 126.8(4) . 2_666 ?
C10 C1 C2 125.8(4) 2_666 . ?
C1 C2 H2 125.9 . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(4) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C3 107.8(3) . . ?
N1 C4 C5 126.6(4) . . ?
C5 C4 C3 125.5(4) . . ?
C4 C5 C11 117.9(3) . . ?
C6 C5 C4 125.8(4) . . ?
C6 C5 C11 116.3(3) . . ?
N2 C6 C5 127.1(3) . . ?
N2 C6 C7 107.5(3) . . ?
C5 C6 C7 125.4(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(4) . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C8 107.4(3) . . ?
N2 C9 C10 126.9(3) . . ?
C10 C9 C8 125.7(4) . . ?
C1 C10 C9 124.6(4) 2_666 . ?
C1 C10 C17 118.0(4) 2_666 . ?
C1 C10 C17A 119.2(10) 2_666 . ?
C9 C10 C17 117.4(4) . . ?
C9 C10 C17A 116.2(10) . . ?
C12 C11 C5 119.6(4) . . ?
C16 C11 C5 119.1(4) . . ?
C16 C11 C12 121.2(4) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
O1 C13 C12 124.7(4) . . ?
O1 C13 C14 115.4(4) . . ?
C12 C13 C14 119.9(4) . . ?
O2 C14 C13 120.3(4) . . ?
O2 C14 C15 119.8(4) . . ?
C15 C14 C13 119.9(4) . . ?
O3 C15 C14 115.2(4) . . ?
O3 C15 C16 124.4(4) . . ?
C14 C15 C16 120.4(4) . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C10 118.2(5) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C10 121.3(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
O4 C19 C18 124.2(6) . . ?
O4 C19 C20 115.7(6) . . ?
C18 C19 C20 120.0 . . ?
O5 C20 C19 119.9(4) . . ?
O5 C20 C21 119.3(4) . . ?
C19 C20 C21 120.0 . . ?
O6 C21 C20 115.6(5) . . ?
O6 C21 C22 124.4(5) . . ?
C20 C21 C22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C30 H30 110.2 . . ?
Cl2 C30 Cl1 111.1(9) . . ?
Cl2 C30 Cl3 108.4(8) . . ?
Cl2 C30 H30 110.2 . . ?
Cl3 C30 Cl1 106.6(7) . . ?
Cl3 C30 H30 110.2 . . ?
F1 P1 F1 180.0(3) 2_775 . ?
F1 P1 F2 91.7(4) 2_775 2_775 ?
F1 P1 F2 88.3(4) 2_775 . ?
F1 P1 F2 91.7(4) . . ?
F1 P1 F2 88.3(4) . 2_775 ?
F2 P1 F2 180.0 . 2_775 ?
F3 P1 F1 92.0(6) . 2_775 ?
F3 P1 F1 88.0(6) . . ?
F3 P1 F1 88.0(6) 2_775 2_775 ?
F3 P1 F1 92.0(6) 2_775 . ?
F3 P1 F2 89.3(6) 2_775 . ?
F3 P1 F2 89.3(6) . 2_775 ?
F3 P1 F2 90.7(6) . . ?
F3 P1 F2 90.7(6) 2_775 2_775 ?
F3 P1 F3 180.0 . 2_775 ?
Cl3A C30A H30A 99.0 . . ?
Cl1A C30A Cl3A 97.9(12) . . ?
Cl1A C30A H30A 99.0 . . ?
Cl1A C30A Cl2A 102.9(14) . . ?
Cl2A C30A Cl3A 150(3) . . ?
Cl2A C30A H30A 99.0 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21A O6A C28A 120(3) . . ?
C22A C17A C10 122.6(13) . . ?
C22A C17A C18A 120.0 . . ?
C18A C17A C10 117.0(13) . . ?
C17A C22A H22A 120.0 . . ?
C17A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
O6A C21A C22A 124.5(16) . . ?
O6A C21A C20A 115.3(17) . . ?
C20A C21A C22A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
O5A C20A C21A 117.3(11) . . ?
O5A C20A C19A 122.6(11) . . ?
C20A C19A C18A 120.0 . . ?
O4A C19A C20A 113.4(14) . . ?
O4A C19A C18A 126.5(14) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
O6A C28A H28D 109.5 . . ?
O6A C28A H28E 109.5 . . ?
O6A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C20A O5A C27A 118.8(15) . . ?
O5A C27A H27D 109.5 . . ?
O5A C27A H27E 109.5 . . ?
O5A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C19A O4A C26A 115(2) . . ?
O4A C26A H26D 109.5 . . ?
O4A C26A H26E 109.5 . . ?
O4A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O7 C29A H29D 109.5 . . ?
O7 C29A H29E 109.5 . . ?
O7 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 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 N1 C1 C2 172.8(3) . . . . ?
Sb1 N1 C1 C10 -5.8(6) . . . 2_666 ?
Sb1 N1 C4 C3 -173.5(3) . . . . ?
Sb1 N1 C4 C5 4.6(6) . . . . ?
Sb1 N2 C6 C5 -4.3(6) . . . . ?
Sb1 N2 C6 C7 174.6(3) . . . . ?
Sb1 N2 C9 C8 -174.0(3) . . . . ?
Sb1 N2 C9 C10 4.9(6) . . . . ?
O1 C13 C14 O2 1.5(6) . . . . ?
O1 C13 C14 C15 -179.9(4) . . . . ?
O2 C14 C15 O3 -1.2(6) . . . . ?
O2 C14 C15 C16 177.8(4) . . . . ?
O3 C15 C16 C11 179.3(4) . . . . ?
O4 C19 C20 O5 -13.6(9) . . . . ?
O4 C19 C20 C21 176.3(8) . . . . ?
O5 C20 C21 O6 11.0(6) . . . . ?
O5 C20 C21 C22 -170.2(6) . . . . ?
O6 C21 C22 C17 178.7(6) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
N1 C4 C5 C6 -1.8(7) . . . . ?
N1 C4 C5 C11 179.9(4) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
N2 C9 C10 C1 -2.9(7) . . . 2_666 ?
N2 C9 C10 C17 178.6(5) . . . . ?
N2 C9 C10 C17A 178.8(11) . . . . ?
C1 N1 C4 C3 -0.6(5) . . . . ?
C1 N1 C4 C5 177.6(4) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C10 C17 C18 -61.4(6) 2_666 . . . ?
C1 C10 C17 C22 126.1(4) 2_666 . . . ?
C1 C10 C17A C22A -55.1(15) 2_666 . . . ?
C1 C10 C17A C18A 117.3(9) 2_666 . . . ?
C2 C3 C4 N1 1.0(6) . . . . ?
C2 C3 C4 C5 -177.1(5) . . . . ?
C3 C4 C5 C6 176.0(4) . . . . ?
C3 C4 C5 C11 -2.2(7) . . . . ?
C4 N1 C1 C2 -0.1(5) . . . . ?
C4 N1 C1 C10 -178.7(4) . . . 2_666 ?
C4 C5 C6 N2 1.6(7) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
C4 C5 C11 C12 105.5(5) . . . . ?
C4 C5 C11 C16 -78.2(5) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C5 C11 C12 C13 176.8(4) . . . . ?
C5 C11 C16 C15 -176.5(4) . . . . ?
C6 N2 C9 C8 0.0(5) . . . . ?
C6 N2 C9 C10 179.0(4) . . . . ?
C6 C5 C11 C12 -72.9(5) . . . . ?
C6 C5 C11 C16 103.4(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 N2 -0.6(5) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C8 C9 C10 C1 175.9(4) . . . 2_666 ?
C8 C9 C10 C17 -2.6(7) . . . . ?
C8 C9 C10 C17A -2.4(12) . . . . ?
C9 N2 C6 C5 -178.4(4) . . . . ?
C9 N2 C6 C7 0.5(5) . . . . ?
C9 C10 C17 C18 117.2(4) . . . . ?
C9 C10 C17 C22 -55.3(7) . . . . ?
C9 C10 C17A C22A 123.3(9) . . . . ?
C9 C10 C17A C18A -64.3(13) . . . . ?
C10 C1 C2 C3 179.3(5) 2_666 . . . ?
C10 C17 C18 C19 -172.6(7) . . . . ?
C10 C17 C22 C21 172.4(7) . . . . ?
C10 C17A C22A C21A 172.2(19) . . . . ?
C10 C17A C18A C19A -172.6(18) . . . . ?
C11 C5 C6 N2 179.9(4) . . . . ?
C11 C5 C6 C7 1.2(6) . . . . ?
C11 C12 C13 O1 -179.9(4) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C12 C11 C16 C15 -0.3(6) . . . . ?
C12 C13 C14 O2 -177.5(4) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C13 C14 C15 O3 -179.8(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
C16 C11 C12 C13 0.6(7) . . . . ?
C17 C18 C19 O4 -175.9(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 O5 170.1(6) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 O6 -178.8(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C23 O1 C13 C12 -5.3(8) . . . . ?
C23 O1 C13 C14 175.8(5) . . . . ?
C24 O2 C14 C13 -81.7(6) . . . . ?
C24 O2 C14 C15 99.7(6) . . . . ?
C25 O3 C15 C14 176.5(5) . . . . ?
C25 O3 C15 C16 -2.5(7) . . . . ?
C26 O4 C19 C18 -1.9(16) . . . . ?
C26 O4 C19 C20 -178.0(9) . . . . ?
C28 O6 C21 C20 -179.4(9) . . . . ?
C28 O6 C21 C22 1.9(13) . . . . ?
C27 O5 C20 C19 90.7(7) . . . . ?
C27 O5 C20 C21 -99.1(6) . . . . ?
O6A C21A C20A C19A -175(3) . . . . ?
O6A C21A C20A O5A 9(3) . . . . ?
C17A C22A C21A O6A 174(3) . . . . ?
C17A C22A C21A C20A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C20A O5A -176.5(15) . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C21A C20A C19A O4A 177.8(15) . . . . ?
C21A C20A O5A C27A -98.6(18) . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C20A C19A O4A C26A -173.1(18) . . . . ?
C19A C20A O5A C27A 85.0(19) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A O4A C26A 4(3) . . . . ?
C28A O6A C21A C22A 10(5) . . . . ?
C28A O6A C21A C20A -175(3) . . . . ?
O5A C20A C19A C18A 176.3(16) . . . . ?
O5A C20A C19A O4A -5.9(17) . . . . ?
O4A C19A C18A C17A -177.4(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.046
####################################################################### 
# 
# 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_str0789lt150kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2130979'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 N4 O10 Sb, F6 P, 1[C5H12], 1[C5H12]'
_chemical_formula_sum            'C69 H86 F6 N4 O10 P Sb'
_chemical_formula_weight         1398.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H50 N4 O10F6PSb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.21938(12)
_cell_length_b                   25.80070(18)
_cell_length_c                   45.1560(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6426(8)
_cell_angle_gamma                90
_cell_volume                     17730.3(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    37097
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      80.1160
_cell_measurement_theta_min      3.3750
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale red'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73318
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.514
_diffrn_reflns_theta_min         3.372
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  -9.00   0.50    1.00    --  -47.13  39.00  20.00   58
  2  ω    -89.00 -34.00   0.50    1.00    --  -47.13 -39.00-133.00  110
  3  ω     -8.00  33.00   0.50    1.00    --   47.13 -39.00-133.00   82
  4  ω     35.00 115.00   0.50    1.00    --   47.13  39.00  20.00  160
  5  ω   -128.00 -79.00   0.50    4.00    --  -91.75 -39.00-133.00   98
  6  ω    -54.00 -29.00   0.50    4.00    --  -91.75  39.00  20.00   50
  7  ω    120.00 178.00   0.50    4.00    --  113.25  39.00  20.00  116
  8  ω    -28.00  15.00   0.50    1.00    --   47.13 -19.00 150.00   86
  9  ω    -27.00  14.00   0.50    1.00    --   47.13 -19.00  90.00   82
 10  ω    -45.00 -20.00   0.50    4.00    --  -91.75  30.00-150.00   50
 11  ω    -58.00 -26.00   0.50    4.00    --  -91.75  45.00 150.00   64
 12  ω    -60.00 -20.00   0.50    4.00    --  -91.75  45.00-150.00   80
 13  ω     59.00  94.00   0.50    4.00    --  113.25 -77.00-180.00   70
 14  ω     46.00  94.00   0.50    4.00    --  113.25 -77.00  90.00   96
 15  ω     53.00  95.00   0.50    4.00    --  113.25 -77.00-120.00   84
 16  ω     43.00  86.00   0.50    4.00    --  113.25 -77.00-150.00   86
 17  ω     68.00  94.00   0.50    4.00    --  113.25 -94.00 -60.00   52
 18  ω     95.00 174.00   0.50    4.00    --  113.25  77.00 -30.00  158
 19  ω     42.00  97.00   0.50    4.00    --  113.25 -94.00 150.00  110
 20  ω    105.00 157.00   0.50    4.00    --  113.25  30.00 -90.00  104
 21  ω     43.00  90.00   0.50    4.00    --  113.25 -77.00 -60.00   94
 22  ω     47.00  72.00   0.50    4.00    --  113.25 -77.00 120.00   50
 23  ω     43.00  75.00   0.50    4.00    --  113.25 -77.00 -90.00   64
 24  ω     49.00  94.00   0.50    4.00    --  113.25 -77.00   0.00   90
 25  ω     56.00  81.00   0.50    4.00    --  113.25 -94.00 120.00   50
 26  ω     99.00 171.00   0.50    4.00    --  113.25  15.00 150.00  144
 27  ω    100.00 125.00   0.50    4.00    --  113.25  15.00-120.00   50
 28  ω    131.00 156.00   0.50    4.00    --  113.25  15.00-120.00   50
 29  ω     44.00  93.00   0.50    4.00    --  113.25 -77.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0918445000
_diffrn_orient_matrix_UB_12      0.0160545000
_diffrn_orient_matrix_UB_13      0.0113339000
_diffrn_orient_matrix_UB_21      -0.0196470000
_diffrn_orient_matrix_UB_22      -0.0245199000
_diffrn_orient_matrix_UB_23      0.0303299000
_diffrn_orient_matrix_UB_31      0.0378175000
_diffrn_orient_matrix_UB_32      -0.0520026000
_diffrn_orient_matrix_UB_33      -0.0107721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17625
_reflns_number_total             18893
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         18893
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+67.4350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C24B
 1.35 with sigma of 0.01
 O10-C54C
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C54C) = Uanis(C54)
4. Others
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C54C)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C22(H22), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36),
  C38(H38), C40(H40), C42(H42), C44(H44), C2A(H2A), C3A(H3A), C7A(H7A),
 C8A(H8A), C12A(H12A), C14A(H14A), C16A(H16A), C18A(H18A), C20A(H20A),
 C22A(H22A)
5.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C27A(H27A,
 H27B,H27C), C24B(H24D,H24E,H24F), C54C(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27522(2) 0.44598(2) 0.36227(2) 0.02589(6) Uani 1 1 d . . . . .
O1 O 0.2524(2) 0.13183(10) 0.38643(7) 0.0523(7) Uani 1 1 d . . . . .
O2 O 0.04726(19) 0.17347(10) 0.31341(6) 0.0448(6) Uani 1 1 d . . . . .
O3 O 0.64765(17) 0.37703(15) 0.24525(6) 0.0583(9) Uani 1 1 d . . . . .
O4 O 0.79045(15) 0.39450(11) 0.34084(5) 0.0414(6) Uani 1 1 d . . . . .
O5 O 0.2628(2) 0.76253(11) 0.33995(8) 0.0578(8) Uani 1 1 d . . . . .
O6 O 0.49511(18) 0.72220(9) 0.40330(6) 0.0425(6) Uani 1 1 d . . . . .
O7 O -0.2369(2) 0.50007(14) 0.40281(10) 0.0766(12) Uani 1 1 d . . . . .
O8 O -0.0772(2) 0.45800(14) 0.49048(8) 0.0628(9) Uani 1 1 d . . . . .
O9 O 0.22820(15) 0.45667(9) 0.32258(5) 0.0350(5) Uani 1 1 d . . . . .
O10 O 0.32618(15) 0.44041(9) 0.40206(5) 0.0341(5) Uani 1 1 d D . . . .
N1 N 0.16977(17) 0.40015(10) 0.37456(6) 0.0289(5) Uani 1 1 d . . . . .
N2 N 0.33991(16) 0.38037(9) 0.34740(6) 0.0241(5) Uani 1 1 d . . . . .
N3 N 0.38050(16) 0.49140(9) 0.34958(6) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.21033(17) 0.51140(10) 0.37768(6) 0.0303(6) Uani 1 1 d . . . . .
C1 C 0.0975(2) 0.41725(12) 0.38963(8) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.0412(2) 0.37357(12) 0.39427(8) 0.0321(7) Uani 1 1 d . . . . .
H2 H -0.013881 0.374258 0.403975 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0797(2) 0.33114(12) 0.38249(7) 0.0314(6) Uani 1 1 d . . . . .
H3 H 0.056800 0.296887 0.382448 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1620(2) 0.34752(11) 0.37003(7) 0.0272(6) Uani 1 1 d . . . . .
C5 C 0.2237(2) 0.31501(11) 0.35692(7) 0.0267(6) Uani 1 1 d . . . . .
C6 C 0.3069(2) 0.33017(11) 0.34725(7) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.3725(2) 0.29699(13) 0.33511(7) 0.0324(7) Uani 1 1 d . . . . .
H7 H 0.367398 0.260635 0.332208 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4431(2) 0.32649(13) 0.32846(7) 0.0311(6) Uani 1 1 d . . . . .
H8 H 0.496685 0.314337 0.320391 0.037 Uiso 1 1 calc R U . . .
C9 C 0.42323(19) 0.37891(12) 0.33565(7) 0.0256(6) Uani 1 1 d . . . . .
C10 C 0.4773(2) 0.42195(13) 0.33066(7) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.45545(19) 0.47366(12) 0.33619(7) 0.0288(6) Uani 1 1 d . . . . .
C12 C 0.5068(2) 0.51790(13) 0.32840(8) 0.0349(7) Uani 1 1 d . . . . .
H12 H 0.562370 0.517078 0.319023 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4629(2) 0.56124(13) 0.33663(8) 0.0364(7) Uani 1 1 d . . . . .
H13 H 0.481460 0.596006 0.333702 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3828(2) 0.54478(12) 0.35067(7) 0.0308(6) Uani 1 1 d . . . . .
C15 C 0.3200(2) 0.57779(12) 0.36314(8) 0.0315(7) Uani 1 1 d . . . . .
C16 C 0.2406(2) 0.56178(12) 0.37583(8) 0.0300(6) Uani 1 1 d . . . . .
C17 C 0.1775(2) 0.59463(12) 0.39004(8) 0.0338(7) Uani 1 1 d . . . . .
H17 H 0.180973 0.631240 0.391990 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1118(2) 0.56382(13) 0.40021(9) 0.0369(7) Uani 1 1 d . . . . .
H18 H 0.061439 0.575190 0.410601 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1317(2) 0.51149(12) 0.39256(8) 0.0326(7) Uani 1 1 d . . . . .
C20 C 0.0800(2) 0.46823(13) 0.39851(8) 0.0342(7) Uani 1 1 d . . . . .
C21 C 0.1997(2) 0.25890(12) 0.35401(7) 0.0288(6) Uani 1 1 d . . . . .
C22 C 0.2433(2) 0.22254(13) 0.37145(8) 0.0335(7) Uani 1 1 d . . . . .
H22 H 0.289230 0.232858 0.384580 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2184(3) 0.17060(13) 0.36939(8) 0.0373(7) Uani 1 1 d . . . . .
C24 C 0.1536(3) 0.15557(13) 0.34920(8) 0.0391(8) Uani 1 1 d . . . . .
H24 H 0.138791 0.119964 0.347196 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1105(2) 0.19240(13) 0.33194(8) 0.0351(7) Uani 1 1 d . . . . .
C26 C 0.1330(2) 0.24455(12) 0.33414(7) 0.0310(6) Uani 1 1 d . . . . .
H26 H 0.103663 0.269852 0.322383 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5645(2) 0.41055(12) 0.31720(7) 0.0294(6) Uani 1 1 d . . . . .
C28 C 0.5692(2) 0.39999(15) 0.28723(8) 0.0374(7) Uani 1 1 d . . . . .
H28 H 0.517623 0.401503 0.275193 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6495(2) 0.38711(15) 0.27472(7) 0.0374(7) Uani 1 1 d . . . . .
C30 C 0.7258(2) 0.38527(13) 0.29180(7) 0.0311(6) Uani 1 1 d . . . . .
H30 H 0.780713 0.377079 0.283128 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7200(2) 0.39574(12) 0.32204(7) 0.0294(6) Uani 1 1 d . . . . .
C32 C 0.6402(2) 0.40837(13) 0.33491(7) 0.0310(6) Uani 1 1 d . . . . .
H32 H 0.637306 0.415441 0.355525 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3414(2) 0.63444(12) 0.36488(8) 0.0330(7) Uani 1 1 d . . . . .
C34 C 0.2893(2) 0.67106(13) 0.35019(9) 0.0379(7) Uani 1 1 d . . . . .
H34 H 0.241452 0.660270 0.337990 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3081(2) 0.72342(14) 0.35361(9) 0.0419(8) Uani 1 1 d . . . . .
C36 C 0.3778(2) 0.73923(12) 0.37161(9) 0.0392(8) Uani 1 1 d . . . . .
H36 H 0.390256 0.775077 0.374053 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4290(2) 0.70249(13) 0.38594(8) 0.0349(7) Uani 1 1 d . . . . .
C38 C 0.4118(2) 0.65003(12) 0.38277(8) 0.0317(7) Uani 1 1 d . . . . .
H38 H 0.447382 0.625067 0.392664 0.038 Uiso 1 1 calc R U . . .
C39 C -0.0031(2) 0.47551(12) 0.41562(9) 0.0375(8) Uani 1 1 d . . . . .
C40 C -0.0793(3) 0.48774(14) 0.40010(10) 0.0456(9) Uani 1 1 d . . . . .
H40 H -0.077881 0.494909 0.379480 0.055 Uiso 1 1 calc R U . . .
C41 C -0.1584(2) 0.48926(14) 0.41559(11) 0.0494(10) Uani 1 1 d . . . . .
C42 C -0.1597(2) 0.47841(14) 0.44591(12) 0.0496(11) Uani 1 1 d . . . . .
H42 H -0.213846 0.478468 0.456150 0.059 Uiso 1 1 calc R U . . .
C43 C -0.0832(2) 0.46772(14) 0.46090(10) 0.0432(9) Uani 1 1 d . . . . .
C44 C -0.0034(2) 0.46574(14) 0.44577(9) 0.0411(8) Uani 1 1 d . . . . .
H44 H 0.049702 0.457800 0.456056 0.049 Uiso 1 1 calc R U . . .
C45 C 0.3175(3) 0.14512(17) 0.40829(11) 0.0615(12) Uani 1 1 d . . . . .
H45A H 0.368083 0.161036 0.398590 0.092 Uiso 1 1 calc R U . . .
H45B H 0.336503 0.113740 0.418780 0.092 Uiso 1 1 calc R U . . .
H45C H 0.292509 0.169677 0.422447 0.092 Uiso 1 1 calc R U . . .
C46 C -0.0019(3) 0.20992(16) 0.29626(10) 0.0519(10) Uani 1 1 d . . . . .
H46A H -0.047267 0.191671 0.284756 0.078 Uiso 1 1 calc R U . . .
H46B H 0.037515 0.228140 0.282758 0.078 Uiso 1 1 calc R U . . .
H46C H -0.029727 0.235029 0.309466 0.078 Uiso 1 1 calc R U . . .
C47 C 0.7291(3) 0.3641(3) 0.23158(9) 0.0672(15) Uani 1 1 d . . . . .
H47A H 0.718364 0.354716 0.210833 0.101 Uiso 1 1 calc R U . . .
H47B H 0.756141 0.334755 0.242021 0.101 Uiso 1 1 calc R U . . .
H47C H 0.768751 0.394033 0.232541 0.101 Uiso 1 1 calc R U . . .
C48 C 0.8730(2) 0.37776(18) 0.32952(9) 0.0452(9) Uani 1 1 d . . . . .
H48A H 0.891149 0.401084 0.313596 0.068 Uiso 1 1 calc R U . . .
H48B H 0.867181 0.342441 0.321754 0.068 Uiso 1 1 calc R U . . .
H48C H 0.917229 0.378255 0.345454 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1849(3) 0.74947(17) 0.32401(13) 0.0639(13) Uani 1 1 d . . . . .
H49A H 0.199716 0.727269 0.307176 0.096 Uiso 1 1 calc R U . . .
H49B H 0.156514 0.781190 0.316752 0.096 Uiso 1 1 calc R U . . .
H49C H 0.144686 0.730937 0.337095 0.096 Uiso 1 1 calc R U . . .
C50 C 0.5483(3) 0.68616(15) 0.41961(9) 0.0467(9) Uani 1 1 d . . . . .
H50A H 0.578840 0.663276 0.405788 0.070 Uiso 1 1 calc R U . . .
H50B H 0.510924 0.665399 0.432562 0.070 Uiso 1 1 calc R U . . .
H50C H 0.591581 0.705138 0.431633 0.070 Uiso 1 1 calc R U . . .
C51 C -0.2372(4) 0.5122(2) 0.37082(14) 0.0807(19) Uani 1 1 d . . . . .
H51A H -0.218157 0.481614 0.359700 0.121 Uiso 1 1 calc R U . . .
H51B H -0.196854 0.540992 0.367089 0.121 Uiso 1 1 calc R U . . .
H51C H -0.296686 0.521909 0.364450 0.121 Uiso 1 1 calc R U . . .
C52 C -0.1542(3) 0.44989(16) 0.50683(13) 0.0622(14) Uani 1 1 d . . . . .
H52A H -0.191210 0.424182 0.496700 0.093 Uiso 1 1 calc R U . . .
H52B H -0.186469 0.482606 0.508512 0.093 Uiso 1 1 calc R U . . .
H52C H -0.138559 0.437219 0.526659 0.093 Uiso 1 1 calc R U . . .
C53 C 0.1386(3) 0.4550(2) 0.31537(11) 0.0690(14) Uani 1 1 d . . . . .
H53A H 0.129330 0.468866 0.295376 0.103 Uiso 1 1 calc R U . . .
H53B H 0.105774 0.475901 0.329592 0.103 Uiso 1 1 calc R U . . .
H53C H 0.117989 0.419039 0.316092 0.103 Uiso 1 1 calc R U . . .
C54 C 0.3979(4) 0.4055(2) 0.40968(12) 0.0437(11) Uani 0.678(6) 1 d . . P A 1
H54A H 0.378428 0.369526 0.407014 0.066 Uiso 0.678(6) 1 calc R U P A 1
H54B H 0.415554 0.410957 0.430372 0.066 Uiso 0.678(6) 1 calc R U P A 1
H54C H 0.447893 0.412317 0.396781 0.066 Uiso 0.678(6) 1 calc R U P A 1
Sb1A Sb 0.250000 0.250000 0.500000 0.02203(7) Uani 1 2 d S . P . .
O1A O 0.37567(17) 0.55739(9) 0.47556(6) 0.0402(6) Uani 1 1 d . . . . .
O2A O 0.43469(18) 0.51157(11) 0.57379(6) 0.0487(7) Uani 1 1 d D . . . .
O3A O 0.78162(13) 0.18102(10) 0.47999(5) 0.0363(5) Uani 1 1 d . . . . .
O4A O 0.66666(16) 0.15740(11) 0.57648(6) 0.0434(6) Uani 1 1 d . . . . .
O5A O 0.26180(16) 0.24658(9) 0.54308(6) 0.0360(5) Uani 1 1 d . . . . .
N1A N 0.31343(14) 0.17951(9) 0.49537(6) 0.0242(5) Uani 1 1 d . . . . .
N2A N 0.36962(14) 0.28870(9) 0.50044(6) 0.0246(5) Uani 1 1 d . . . . .
C1A C 0.40327(18) 0.17287(11) 0.49674(7) 0.0256(6) Uani 1 1 d . . . . .
C2A C 0.4216(2) 0.11900(12) 0.49301(8) 0.0328(7) Uani 1 1 d . . . . .
H2A H 0.478056 0.103355 0.492906 0.039 Uiso 1 1 calc R U . . .
C3A C 0.3428(2) 0.09405(12) 0.48960(8) 0.0322(7) Uani 1 1 d . . . . .
H3A H 0.334945 0.057971 0.486334 0.039 Uiso 1 1 calc R U . . .
C4A C 0.27439(18) 0.13188(11) 0.49183(7) 0.0268(6) Uani 1 1 d . . . . .
C5A C 0.31585(19) 0.37811(11) 0.50825(7) 0.0267(6) Uani 1 1 d . . . . .
C6A C 0.38156(18) 0.34101(11) 0.50453(7) 0.0253(6) Uani 1 1 d . . . . .
C7A C 0.47461(18) 0.35069(11) 0.50587(7) 0.0267(6) Uani 1 1 d . . . . .
H7A H 0.501909 0.383670 0.507688 0.032 Uiso 1 1 calc R U . . .
C8A C 0.51633(18) 0.30457(11) 0.50409(7) 0.0259(6) Uani 1 1 d . . . . .
H8A H 0.578099 0.299278 0.504660 0.031 Uiso 1 1 calc R U . . .
C9A C 0.45041(17) 0.26499(11) 0.50118(7) 0.0239(6) Uani 1 1 d . . . . .
C10A C 0.46664(18) 0.21164(11) 0.50054(7) 0.0254(6) Uani 1 1 d . . . . .
C11A C 0.34581(18) 0.43292(11) 0.51361(8) 0.0280(6) Uani 1 1 d . . . . .
C12A C 0.34558(19) 0.46836(11) 0.49051(8) 0.0288(6) Uani 1 1 d . . . . .
H12A H 0.326154 0.458480 0.471254 0.035 Uiso 1 1 calc R U . . .
C13A C 0.37431(19) 0.51858(11) 0.49606(8) 0.0305(6) Uani 1 1 d . . . . .
C14A C 0.40257(19) 0.53295(11) 0.52429(8) 0.0315(7) Uani 1 1 d . . . . .
H14A H 0.420688 0.567573 0.528098 0.038 Uiso 1 1 calc R U . . .
C15A C 0.4042(2) 0.49654(12) 0.54682(8) 0.0318(7) Uani 1 1 d . . . . .
C16A C 0.3748(2) 0.44606(12) 0.54166(8) 0.0311(7) Uani 1 1 d . . . . .
H16A H 0.374759 0.421210 0.557186 0.037 Uiso 1 1 calc R U . . .
C17A C 0.55813(18) 0.19498(11) 0.50852(7) 0.0256(6) Uani 1 1 d . . . . .
C18A C 0.62576(18) 0.19495(11) 0.48784(7) 0.0256(6) Uani 1 1 d . . . . .
H18A H 0.614637 0.203181 0.467638 0.031 Uiso 1 1 calc R U . . .
C19A C 0.70970(18) 0.18251(12) 0.49781(7) 0.0266(6) Uani 1 1 d . . . . .
C20A C 0.72709(19) 0.16950(12) 0.52742(8) 0.0294(6) Uani 1 1 d . . . . .
H20A H 0.785058 0.160984 0.533745 0.035 Uiso 1 1 calc R U . . .
C21A C 0.6590(2) 0.16925(12) 0.54722(7) 0.0299(6) Uani 1 1 d . . . . .
C22A C 0.5734(2) 0.18216(12) 0.53774(8) 0.0307(6) Uani 1 1 d . . . . .
H22A H 0.526376 0.182041 0.551412 0.037 Uiso 1 1 calc R U . . .
C23A C 0.3488(3) 0.54522(14) 0.44619(9) 0.0430(8) Uani 1 1 d . . . . .
H23A H 0.354675 0.576007 0.433654 0.065 Uiso 1 1 calc R U . . .
H23B H 0.287328 0.533909 0.446139 0.065 Uiso 1 1 calc R U . . .
H23C H 0.385830 0.517343 0.438489 0.065 Uiso 1 1 calc R U . . .
C24A C 0.4416(4) 0.4788(2) 0.59525(14) 0.0479(14) Uani 0.678(6) 1 d . . P A 1
H24A H 0.384970 0.461558 0.598154 0.072 Uiso 0.678(6) 1 calc R U P A 1
H24B H 0.458840 0.497040 0.613441 0.072 Uiso 0.678(6) 1 calc R U P A 1
H24C H 0.486292 0.452841 0.590465 0.072 Uiso 0.678(6) 1 calc R U P A 1
C25A C 0.7688(2) 0.19320(16) 0.44953(8) 0.0410(8) Uani 1 1 d . . . . .
H25A H 0.741899 0.227567 0.447713 0.061 Uiso 1 1 calc R U . . .
H25B H 0.730158 0.167276 0.440345 0.061 Uiso 1 1 calc R U . . .
H25C H 0.825669 0.193147 0.439533 0.061 Uiso 1 1 calc R U . . .
C26A C 0.7528(3) 0.14565(19) 0.58788(9) 0.0511(10) Uani 1 1 d . . . . .
H26A H 0.749500 0.138945 0.609198 0.077 Uiso 1 1 calc R U . . .
H26B H 0.791972 0.175100 0.584371 0.077 Uiso 1 1 calc R U . . .
H26C H 0.775673 0.114875 0.577848 0.077 Uiso 1 1 calc R U . . .
C27A C 0.2464(3) 0.20106(17) 0.55856(10) 0.0543(10) Uani 1 1 d . . . . .
H27A H 0.253141 0.207543 0.579846 0.081 Uiso 1 1 calc R U . . .
H27B H 0.288698 0.174589 0.552451 0.081 Uiso 1 1 calc R U . . .
H27C H 0.186600 0.188917 0.554300 0.081 Uiso 1 1 calc R U . . .
P1 P 0.53201(9) 0.24922(6) 0.40390(3) 0.0720(4) Uani 1 1 d . . . . .
F1 F 0.5658(2) 0.27626(15) 0.43337(7) 0.0886(10) Uani 1 1 d . . . . .
F2 F 0.6305(2) 0.22965(17) 0.39867(10) 0.1026(12) Uani 1 1 d . . . . .
F3 F 0.5018(3) 0.22029(17) 0.37410(9) 0.1105(14) Uani 1 1 d . . . . .
F4 F 0.4351(2) 0.2652(2) 0.40727(12) 0.1250(16) Uani 1 1 d . . . . .
F5 F 0.5539(2) 0.30016(14) 0.38558(7) 0.0848(10) Uani 1 1 d . . . . .
F6 F 0.5142(3) 0.19701(19) 0.42195(10) 0.134(2) Uani 1 1 d . . . . .
P2 P 0.000000 0.34689(5) 0.250000 0.0386(3) Uani 1 2 d S T P . .
F7 F 0.07045(16) 0.30315(11) 0.24239(6) 0.0611(7) Uani 1 1 d . . . . .
F8 F 0.03384(17) 0.34663(11) 0.28363(5) 0.0584(6) Uani 1 1 d . . . . .
F9 F 0.07029(15) 0.39084(10) 0.24246(6) 0.0569(6) Uani 1 1 d . . . . .
C24B C 0.4601(7) 0.5571(4) 0.5846(3) 0.043(3) Uani 0.322(6) 1 d D . P A 2
H24D H 0.512867 0.568771 0.574335 0.064 Uiso 0.322(6) 1 calc R U P A 2
H24E H 0.473141 0.553615 0.605835 0.064 Uiso 0.322(6) 1 calc R U P A 2
H24F H 0.412950 0.582551 0.581709 0.064 Uiso 0.322(6) 1 calc R U P A 2
C54C C 0.3160(8) 0.3957(4) 0.4168(2) 0.0437(11) Uani 0.322(6) 1 d D . P A 2
H54D H 0.254905 0.392593 0.423244 0.066 Uiso 0.322(6) 1 calc R U P A 2
H54E H 0.355217 0.395264 0.434148 0.066 Uiso 0.322(6) 1 calc R U P A 2
H54F H 0.330262 0.366590 0.403774 0.066 Uiso 0.322(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O9 1.942(2) . ?
Sb1 O10 1.954(2) . ?
Sb1 N1 2.074(2) . ?
Sb1 N2 2.074(2) . ?
Sb1 N3 2.071(2) . ?
Sb1 N4 2.079(3) . ?
O1 C23 1.361(4) . ?
O1 C45 1.433(5) . ?
O2 C25 1.359(4) . ?
O2 C46 1.425(5) . ?
O3 C29 1.356(4) . ?
O3 C47 1.431(5) . ?
O4 C31 1.361(4) . ?
O4 C48 1.428(4) . ?
O5 C35 1.365(5) . ?
O5 C49 1.421(5) . ?
O6 C37 1.366(4) . ?
O6 C50 1.431(5) . ?
O7 C41 1.350(5) . ?
O7 C51 1.478(8) . ?
O8 C43 1.361(5) . ?
O8 C52 1.408(5) . ?
O9 C53 1.399(5) . ?
O10 C54 1.454(6) . ?
O10 C54C 1.342(8) . ?
N1 C1 1.373(4) . ?
N1 C4 1.378(4) . ?
N2 C6 1.389(4) . ?
N2 C9 1.381(4) . ?
N3 C11 1.375(4) . ?
N3 C14 1.379(4) . ?
N4 C16 1.382(4) . ?
N4 C19 1.379(4) . ?
C1 C2 1.433(4) . ?
C1 C20 1.401(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.442(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.400(4) . ?
C5 C21 1.498(4) . ?
C6 C7 1.429(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.398(5) . ?
C10 C27 1.496(4) . ?
C11 C12 1.430(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.444(5) . ?
C14 C15 1.403(5) . ?
C15 C16 1.404(5) . ?
C15 C33 1.500(4) . ?
C16 C17 1.438(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(5) . ?
C19 C20 1.393(4) . ?
C20 C39 1.501(5) . ?
C21 C22 1.388(5) . ?
C21 C26 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C23 C24 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 C26 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 C32 1.396(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(5) . ?
C33 C38 1.393(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(5) . ?
C35 C36 1.391(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 C38 1.386(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 C44 1.385(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(6) . ?
C41 C42 1.398(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(6) . ?
C43 C44 1.401(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Sb1A O5A 1.954(2) . ?
Sb1A O5A 1.954(2) 7_556 ?
Sb1A N1A 2.071(2) . ?
Sb1A N1A 2.071(2) 7_556 ?
Sb1A N2A 2.076(2) 7_556 ?
Sb1A N2A 2.076(2) . ?
O1A C13A 1.364(4) . ?
O1A C23A 1.418(5) . ?
O2A C15A 1.355(4) . ?
O2A C24A 1.290(7) . ?
O2A C24B 1.329(7) . ?
O3A C19A 1.366(3) . ?
O3A C25A 1.422(4) . ?
O4A C21A 1.360(4) . ?
O4A C26A 1.435(4) . ?
O5A C27A 1.388(5) . ?
N1A C1A 1.379(3) . ?
N1A C4A 1.373(4) . ?
N2A C6A 1.374(4) . ?
N2A C9A 1.373(3) . ?
C1A C2A 1.428(4) . ?
C1A C10A 1.399(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.367(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.432(4) . ?
C4A C5A 1.397(4) 7_556 ?
C5A C6A 1.396(4) . ?
C5A C11A 1.505(4) . ?
C6A C7A 1.439(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.352(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.437(4) . ?
C9A C10A 1.399(4) . ?
C10A C17A 1.497(4) . ?
C11A C12A 1.387(5) . ?
C11A C16A 1.379(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(4) . ?
C13A C14A 1.391(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.384(5) . ?
C15A C16A 1.396(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.397(4) . ?
C17A C22A 1.378(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.387(4) . ?
C19A C20A 1.401(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.376(5) . ?
C21A C22A 1.407(4) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
P1 F1 1.583(4) . ?
P1 F2 1.602(4) . ?
P1 F3 1.602(4) . ?
P1 F4 1.542(4) . ?
P1 F5 1.590(3) . ?
P1 F6 1.599(4) . ?
P2 F7 1.597(3) . ?
P2 F7 1.597(3) 2 ?
P2 F8 1.598(2) 2 ?
P2 F8 1.598(2) . ?
P2 F9 1.598(2) 2 ?
P2 F9 1.598(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C54C H54D 0.9800 . ?
C54C H54E 0.9800 . ?
C54C H54F 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
O9 Sb1 O10 175.74(10) . . ?
O9 Sb1 N1 92.84(10) . . ?
O9 Sb1 N2 89.34(10) . . ?
O9 Sb1 N3 86.70(10) . . ?
O9 Sb1 N4 91.25(11) . . ?
O10 Sb1 N1 90.72(11) . . ?
O10 Sb1 N2 93.03(10) . . ?
O10 Sb1 N3 89.75(10) . . ?
O10 Sb1 N4 86.40(11) . . ?
N1 Sb1 N4 90.08(10) . . ?
N2 Sb1 N1 89.59(10) . . ?
N2 Sb1 N4 179.33(11) . . ?
N3 Sb1 N1 179.41(11) . . ?
N3 Sb1 N2 90.04(10) . . ?
N3 Sb1 N4 90.29(10) . . ?
C23 O1 C45 118.0(3) . . ?
C25 O2 C46 117.5(3) . . ?
C29 O3 C47 117.3(3) . . ?
C31 O4 C48 118.3(3) . . ?
C35 O5 C49 117.9(3) . . ?
C37 O6 C50 117.5(3) . . ?
C41 O7 C51 117.0(4) . . ?
C43 O8 C52 119.6(4) . . ?
C53 O9 Sb1 124.0(3) . . ?
C54 O10 Sb1 123.5(3) . . ?
C54C O10 Sb1 118.2(5) . . ?
C1 N1 Sb1 125.2(2) . . ?
C1 N1 C4 108.8(2) . . ?
C4 N1 Sb1 126.0(2) . . ?
C6 N2 Sb1 126.11(19) . . ?
C9 N2 Sb1 126.02(19) . . ?
C9 N2 C6 107.9(2) . . ?
C11 N3 Sb1 125.6(2) . . ?
C11 N3 C14 109.1(2) . . ?
C14 N3 Sb1 125.1(2) . . ?
C16 N4 Sb1 125.7(2) . . ?
C19 N4 Sb1 125.6(2) . . ?
C19 N4 C16 108.7(3) . . ?
N1 C1 C2 107.7(3) . . ?
N1 C1 C20 126.8(3) . . ?
C20 C1 C2 125.5(3) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 107.7(3) . . ?
N1 C4 C5 126.7(3) . . ?
C5 C4 C3 125.5(3) . . ?
C4 C5 C6 125.4(3) . . ?
C4 C5 C21 117.0(3) . . ?
C6 C5 C21 117.6(3) . . ?
N2 C6 C5 126.0(3) . . ?
N2 C6 C7 107.8(3) . . ?
C5 C6 C7 126.2(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.2(3) . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C8 108.2(3) . . ?
N2 C9 C10 125.7(3) . . ?
C10 C9 C8 126.1(3) . . ?
C9 C10 C27 115.8(3) . . ?
C11 C10 C9 125.9(3) . . ?
C11 C10 C27 118.3(3) . . ?
N3 C11 C10 126.6(3) . . ?
N3 C11 C12 107.5(3) . . ?
C10 C11 C12 125.9(3) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.6(3) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.4(3) . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C13 107.4(3) . . ?
N3 C14 C15 127.1(3) . . ?
C15 C14 C13 125.5(3) . . ?
C14 C15 C16 125.3(3) . . ?
C14 C15 C33 117.6(3) . . ?
C16 C15 C33 116.9(3) . . ?
N4 C16 C15 126.2(3) . . ?
N4 C16 C17 107.6(3) . . ?
C15 C16 C17 126.2(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.2(3) . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C18 107.9(3) . . ?
N4 C19 C20 126.0(3) . . ?
C20 C19 C18 126.2(3) . . ?
C1 C20 C39 115.4(3) . . ?
C19 C20 C1 126.0(3) . . ?
C19 C20 C39 118.7(3) . . ?
C22 C21 C5 119.3(3) . . ?
C22 C21 C26 121.6(3) . . ?
C26 C21 C5 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
O1 C23 C22 124.6(3) . . ?
O1 C23 C24 115.3(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
O2 C25 C24 115.2(3) . . ?
O2 C25 C26 124.3(3) . . ?
C24 C25 C26 120.5(3) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 C21 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C10 119.4(3) . . ?
C28 C27 C32 120.1(3) . . ?
C32 C27 C10 120.4(3) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
O3 C29 C28 115.8(3) . . ?
O3 C29 C30 123.2(3) . . ?
C30 C29 C28 121.1(3) . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
O4 C31 C30 123.2(3) . . ?
O4 C31 C32 115.5(3) . . ?
C32 C31 C30 121.4(3) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C15 120.8(3) . . ?
C38 C33 C15 118.5(3) . . ?
C38 C33 C34 120.6(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
O5 C35 C34 124.5(4) . . ?
O5 C35 C36 115.2(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
O6 C37 C36 114.9(3) . . ?
O6 C37 C38 124.1(3) . . ?
C36 C37 C38 121.1(3) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 C33 119.0(3) . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C20 118.3(4) . . ?
C44 C39 C20 119.8(3) . . ?
C44 C39 C40 121.8(3) . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.3(4) . . ?
C41 C40 H40 120.8 . . ?
O7 C41 C40 123.7(5) . . ?
O7 C41 C42 116.0(4) . . ?
C42 C41 C40 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
O8 C43 C42 124.8(4) . . ?
O8 C43 C44 115.0(4) . . ?
C42 C43 C44 120.2(4) . . ?
C39 C44 C43 119.1(4) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C52 H52A 109.5 . . ?
O8 C52 H52B 109.5 . . ?
O8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O9 C53 H53A 109.5 . . ?
O9 C53 H53B 109.5 . . ?
O9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 H54A 109.5 . . ?
O10 C54 H54B 109.5 . . ?
O10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5A Sb1A O5A 180.00(14) . 7_556 ?
O5A Sb1A N1A 91.33(10) 7_556 7_556 ?
O5A Sb1A N1A 88.67(10) . 7_556 ?
O5A Sb1A N1A 91.33(10) . . ?
O5A Sb1A N1A 88.67(10) 7_556 . ?
O5A Sb1A N2A 93.37(10) . 7_556 ?
O5A Sb1A N2A 86.63(10) . . ?
O5A Sb1A N2A 93.37(10) 7_556 . ?
O5A Sb1A N2A 86.63(10) 7_556 7_556 ?
N1A Sb1A N1A 180.0 . 7_556 ?
N1A Sb1A N2A 89.22(9) . 7_556 ?
N1A Sb1A N2A 90.78(9) 7_556 7_556 ?
N1A Sb1A N2A 89.22(9) 7_556 . ?
N1A Sb1A N2A 90.78(9) . . ?
N2A Sb1A N2A 180.0 7_556 . ?
C13A O1A C23A 117.7(3) . . ?
C24A O2A C15A 120.8(4) . . ?
C24B O2A C15A 132.8(7) . . ?
C19A O3A C25A 117.5(2) . . ?
C21A O4A C26A 117.6(3) . . ?
C27A O5A Sb1A 121.7(2) . . ?
C1A N1A Sb1A 124.61(18) . . ?
C4A N1A Sb1A 126.59(18) . . ?
C4A N1A C1A 108.7(2) . . ?
C6A N2A Sb1A 126.04(18) . . ?
C9A N2A Sb1A 124.80(18) . . ?
C9A N2A C6A 108.5(2) . . ?
N1A C1A C2A 108.1(2) . . ?
N1A C1A C10A 126.8(3) . . ?
C10A C1A C2A 125.1(3) . . ?
C1A C2A H2A 126.3 . . ?
C3A C2A C1A 107.4(3) . . ?
C3A C2A H2A 126.3 . . ?
C2A C3A H3A 126.0 . . ?
C2A C3A C4A 108.0(3) . . ?
C4A C3A H3A 126.0 . . ?
N1A C4A C3A 107.7(2) . . ?
N1A C4A C5A 126.1(3) . 7_556 ?
C5A C4A C3A 126.1(3) 7_556 . ?
C4A C5A C11A 118.0(3) 7_556 . ?
C6A C5A C4A 125.4(3) . 7_556 ?
C6A C5A C11A 116.6(2) . . ?
N2A C6A C5A 126.6(3) . . ?
N2A C6A C7A 107.8(2) . . ?
C5A C6A C7A 125.6(3) . . ?
C6A C7A H7A 126.0 . . ?
C8A C7A C6A 107.9(2) . . ?
C8A C7A H7A 126.0 . . ?
C7A C8A H8A 126.2 . . ?
C7A C8A C9A 107.7(2) . . ?
C9A C8A H8A 126.2 . . ?
N2A C9A C8A 108.1(2) . . ?
N2A C9A C10A 126.6(2) . . ?
C10A C9A C8A 125.3(3) . . ?
C1A C10A C9A 125.8(3) . . ?
C1A C10A C17A 117.5(2) . . ?
C9A C10A C17A 116.2(2) . . ?
C12A C11A C5A 120.0(3) . . ?
C16A C11A C5A 118.2(3) . . ?
C16A C11A C12A 121.8(3) . . ?
C11A C12A H12A 120.6 . . ?
C11A C12A C13A 118.7(3) . . ?
C13A C12A H12A 120.6 . . ?
O1A C13A C12A 124.7(3) . . ?
O1A C13A C14A 114.8(3) . . ?
C12A C13A C14A 120.5(3) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A C13A 119.7(3) . . ?
C15A C14A H14A 120.2 . . ?
O2A C15A C14A 118.0(3) . . ?
O2A C15A C16A 121.5(3) . . ?
C14A C15A C16A 120.5(3) . . ?
C11A C16A C15A 118.8(3) . . ?
C11A C16A H16A 120.6 . . ?
C15A C16A H16A 120.6 . . ?
C18A C17A C10A 122.0(3) . . ?
C22A C17A C10A 116.5(3) . . ?
C22A C17A C18A 121.5(3) . . ?
C17A C18A H18A 121.1 . . ?
C19A C18A C17A 117.8(3) . . ?
C19A C18A H18A 121.1 . . ?
O3A C19A C18A 123.8(3) . . ?
O3A C19A C20A 114.3(3) . . ?
C18A C19A C20A 121.9(3) . . ?
C19A C20A H20A 120.5 . . ?
C21A C20A C19A 119.1(3) . . ?
C21A C20A H20A 120.5 . . ?
O4A C21A C20A 125.1(3) . . ?
O4A C21A C22A 114.7(3) . . ?
C20A C21A C22A 120.2(3) . . ?
C17A C22A C21A 119.6(3) . . ?
C17A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
O1A C23A H23A 109.5 . . ?
O1A C23A H23B 109.5 . . ?
O1A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O2A C24A H24A 109.5 . . ?
O2A C24A H24B 109.5 . . ?
O2A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O3A C25A H25A 109.5 . . ?
O3A C25A H25B 109.5 . . ?
O3A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O4A C26A H26A 109.5 . . ?
O4A C26A H26B 109.5 . . ?
O4A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O5A C27A H27A 109.5 . . ?
O5A C27A H27B 109.5 . . ?
O5A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
F1 P1 F2 88.1(2) . . ?
F1 P1 F3 177.4(3) . . ?
F1 P1 F5 90.3(2) . . ?
F1 P1 F6 89.9(2) . . ?
F2 P1 F3 89.4(3) . . ?
F4 P1 F1 95.8(3) . . ?
F4 P1 F2 175.9(3) . . ?
F4 P1 F3 86.7(3) . . ?
F4 P1 F5 92.0(2) . . ?
F4 P1 F6 90.4(3) . . ?
F5 P1 F2 89.0(2) . . ?
F5 P1 F3 90.4(2) . . ?
F5 P1 F6 177.5(3) . . ?
F6 P1 F2 88.5(3) . . ?
F6 P1 F3 89.3(2) . . ?
F7 P2 F7 90.1(2) . 2 ?
F7 P2 F8 89.52(14) . . ?
F7 P2 F8 90.14(14) 2 . ?
F7 P2 F8 90.14(14) . 2 ?
F7 P2 F8 89.51(14) 2 2 ?
F7 P2 F9 179.77(18) 2 . ?
F7 P2 F9 90.17(14) 2 2 ?
F7 P2 F9 179.77(18) . 2 ?
F7 P2 F9 90.16(14) . . ?
F8 P2 F8 179.5(2) . 2 ?
F9 P2 F8 89.78(14) 2 2 ?
F9 P2 F8 89.78(14) . . ?
F9 P2 F8 90.56(14) . 2 ?
F9 P2 F8 90.57(14) 2 . ?
F9 P2 F9 89.6(2) 2 . ?
O2A C24B H24D 109.5 . . ?
O2A C24B H24E 109.5 . . ?
O2A C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O10 C54C H54D 109.5 . . ?
O10 C54C H54E 109.5 . . ?
O10 C54C H54F 109.5 . . ?
H54D C54C H54E 109.5 . . ?
H54D C54C H54F 109.5 . . ?
H54E C54C H54F 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 N1 C1 C2 -178.8(2) . . . . ?
Sb1 N1 C1 C20 2.4(5) . . . . ?
Sb1 N1 C4 C3 178.8(2) . . . . ?
Sb1 N1 C4 C5 1.3(5) . . . . ?
Sb1 N2 C6 C5 0.5(4) . . . . ?
Sb1 N2 C6 C7 179.7(2) . . . . ?
Sb1 N2 C9 C8 179.6(2) . . . . ?
Sb1 N2 C9 C10 -2.7(4) . . . . ?
Sb1 N3 C11 C10 -5.0(5) . . . . ?
Sb1 N3 C11 C12 174.0(2) . . . . ?
Sb1 N3 C14 C13 -173.2(2) . . . . ?
Sb1 N3 C14 C15 7.1(5) . . . . ?
Sb1 N4 C16 C15 0.4(5) . . . . ?
Sb1 N4 C16 C17 -177.9(2) . . . . ?
Sb1 N4 C19 C18 177.7(2) . . . . ?
Sb1 N4 C19 C20 -3.5(5) . . . . ?
O1 C23 C24 C25 176.0(4) . . . . ?
O2 C25 C26 C21 -179.7(3) . . . . ?
O3 C29 C30 C31 -179.2(4) . . . . ?
O4 C31 C32 C27 180.0(3) . . . . ?
O5 C35 C36 C37 -178.6(3) . . . . ?
O6 C37 C38 C33 178.8(3) . . . . ?
O7 C41 C42 C43 -179.1(3) . . . . ?
O8 C43 C44 C39 -179.5(3) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
N1 C1 C20 C19 2.7(6) . . . . ?
N1 C1 C20 C39 -178.1(3) . . . . ?
N1 C4 C5 C6 3.2(5) . . . . ?
N1 C4 C5 C21 -179.1(3) . . . . ?
N2 C6 C7 C8 0.6(4) . . . . ?
N2 C9 C10 C11 -1.3(5) . . . . ?
N2 C9 C10 C27 -179.0(3) . . . . ?
N3 C11 C12 C13 -0.7(4) . . . . ?
N3 C14 C15 C16 -2.8(6) . . . . ?
N3 C14 C15 C33 173.1(3) . . . . ?
N4 C16 C17 C18 0.5(4) . . . . ?
N4 C19 C20 C1 -2.1(6) . . . . ?
N4 C19 C20 C39 178.7(3) . . . . ?
C1 N1 C4 C3 1.1(4) . . . . ?
C1 N1 C4 C5 -176.5(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C20 C39 C40 -91.9(4) . . . . ?
C1 C20 C39 C44 82.7(4) . . . . ?
C2 C1 C20 C19 -175.9(4) . . . . ?
C2 C1 C20 C39 3.4(5) . . . . ?
C2 C3 C4 N1 -0.6(4) . . . . ?
C2 C3 C4 C5 176.9(3) . . . . ?
C3 C4 C5 C6 -173.9(3) . . . . ?
C3 C4 C5 C21 3.8(5) . . . . ?
C4 N1 C1 C2 -1.1(4) . . . . ?
C4 N1 C1 C20 -179.9(3) . . . . ?
C4 C5 C6 N2 -4.2(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C4 C5 C21 C22 -109.7(4) . . . . ?
C4 C5 C21 C26 69.2(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C5 C21 C22 C23 177.7(3) . . . . ?
C5 C21 C26 C25 -179.1(3) . . . . ?
C6 N2 C9 C8 -0.9(3) . . . . ?
C6 N2 C9 C10 176.8(3) . . . . ?
C6 C5 C21 C22 68.1(4) . . . . ?
C6 C5 C21 C26 -112.9(3) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 N2 1.3(4) . . . . ?
C7 C8 C9 C10 -176.4(3) . . . . ?
C8 C9 C10 C11 176.1(3) . . . . ?
C8 C9 C10 C27 -1.6(5) . . . . ?
C9 N2 C6 C5 -179.0(3) . . . . ?
C9 N2 C6 C7 0.2(3) . . . . ?
C9 C10 C11 N3 5.5(5) . . . . ?
C9 C10 C11 C12 -173.3(3) . . . . ?
C9 C10 C27 C28 77.0(4) . . . . ?
C9 C10 C27 C32 -100.2(4) . . . . ?
C10 C11 C12 C13 178.3(3) . . . . ?
C10 C27 C28 C29 -177.2(3) . . . . ?
C10 C27 C32 C31 177.5(3) . . . . ?
C11 N3 C14 C13 1.2(4) . . . . ?
C11 N3 C14 C15 -178.5(3) . . . . ?
C11 C10 C27 C28 -100.9(4) . . . . ?
C11 C10 C27 C32 81.9(4) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 N3 -1.6(4) . . . . ?
C12 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C13 C14 C15 C33 -6.6(5) . . . . ?
C14 N3 C11 C10 -179.3(3) . . . . ?
C14 N3 C11 C12 -0.3(4) . . . . ?
C14 C15 C16 N4 -1.3(6) . . . . ?
C14 C15 C16 C17 176.6(3) . . . . ?
C14 C15 C33 C34 119.0(4) . . . . ?
C14 C15 C33 C38 -64.4(4) . . . . ?
C15 C16 C17 C18 -177.8(3) . . . . ?
C15 C33 C34 C35 176.4(3) . . . . ?
C15 C33 C38 C37 -176.2(3) . . . . ?
C16 N4 C19 C18 0.2(4) . . . . ?
C16 N4 C19 C20 179.0(3) . . . . ?
C16 C15 C33 C34 -64.8(5) . . . . ?
C16 C15 C33 C38 111.8(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N4 0.1(4) . . . . ?
C17 C18 C19 C20 -178.7(4) . . . . ?
C18 C19 C20 C1 176.5(4) . . . . ?
C18 C19 C20 C39 -2.7(6) . . . . ?
C19 N4 C16 C15 177.9(3) . . . . ?
C19 N4 C16 C17 -0.4(4) . . . . ?
C19 C20 C39 C40 87.4(4) . . . . ?
C19 C20 C39 C44 -98.0(4) . . . . ?
C20 C1 C2 C3 179.5(3) . . . . ?
C20 C39 C40 C41 173.5(3) . . . . ?
C20 C39 C44 C43 -173.7(3) . . . . ?
C21 C5 C6 N2 178.2(3) . . . . ?
C21 C5 C6 C7 -0.9(5) . . . . ?
C21 C22 C23 O1 -176.1(4) . . . . ?
C21 C22 C23 C24 2.7(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C22 C23 C24 C25 -2.9(6) . . . . ?
C23 C24 C25 O2 -178.7(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C26 C21 C22 C23 -1.2(5) . . . . ?
C27 C10 C11 N3 -176.8(3) . . . . ?
C27 C10 C11 C12 4.3(5) . . . . ?
C27 C28 C29 O3 179.5(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C27 C32 C31 0.3(5) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 O4 179.3(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C32 C27 C28 C29 0.0(5) . . . . ?
C33 C15 C16 N4 -177.2(3) . . . . ?
C33 C15 C16 C17 0.8(5) . . . . ?
C33 C34 C35 O5 178.7(4) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 O6 -179.3(3) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C38 C33 C34 C35 -0.1(5) . . . . ?
C39 C40 C41 O7 -179.2(3) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C40 C39 C44 C43 0.7(5) . . . . ?
C40 C41 C42 C43 1.9(5) . . . . ?
C41 C42 C43 O8 178.3(4) . . . . ?
C41 C42 C43 C44 -2.3(5) . . . . ?
C42 C43 C44 C39 1.0(5) . . . . ?
C44 C39 C40 C41 -1.1(5) . . . . ?
C45 O1 C23 C22 0.7(6) . . . . ?
C45 O1 C23 C24 -178.2(4) . . . . ?
C46 O2 C25 C24 177.0(4) . . . . ?
C46 O2 C25 C26 -3.3(6) . . . . ?
C47 O3 C29 C28 179.5(4) . . . . ?
C47 O3 C29 C30 -0.2(6) . . . . ?
C48 O4 C31 C30 -5.0(5) . . . . ?
C48 O4 C31 C32 175.1(3) . . . . ?
C49 O5 C35 C34 8.0(6) . . . . ?
C49 O5 C35 C36 -172.9(4) . . . . ?
C50 O6 C37 C36 177.7(3) . . . . ?
C50 O6 C37 C38 -1.3(5) . . . . ?
C51 O7 C41 C40 -1.6(6) . . . . ?
C51 O7 C41 C42 179.4(4) . . . . ?
C52 O8 C43 C42 10.7(6) . . . . ?
C52 O8 C43 C44 -168.8(4) . . . . ?
Sb1A N1A C1A C2A 179.1(2) . . . . ?
Sb1A N1A C1A C10A -2.0(5) . . . . ?
Sb1A N1A C4A C3A -179.8(2) . . . . ?
Sb1A N1A C4A C5A -2.4(5) . . . 7_556 ?
Sb1A N2A C6A C5A -2.0(5) . . . . ?
Sb1A N2A C6A C7A 175.0(2) . . . . ?
Sb1A N2A C9A C8A -174.6(2) . . . . ?
Sb1A N2A C9A C10A 2.8(5) . . . . ?
O1A C13A C14A C15A -179.8(3) . . . . ?
O2A C15A C16A C11A -179.0(3) . . . . ?
O3A C19A C20A C21A -179.3(3) . . . . ?
O4A C21A C22A C17A 179.8(3) . . . . ?
N1A C1A C2A C3A -0.3(4) . . . . ?
N1A C1A C10A C9A -5.7(5) . . . . ?
N1A C1A C10A C17A 165.9(3) . . . . ?
N2A C6A C7A C8A -3.0(4) . . . . ?
N2A C9A C10A C1A 5.2(5) . . . . ?
N2A C9A C10A C17A -166.5(3) . . . . ?
C1A N1A C4A C3A -2.6(4) . . . . ?
C1A N1A C4A C5A 174.8(3) . . . 7_556 ?
C1A C2A C3A C4A -1.3(4) . . . . ?
C1A C10A C17A C18A 104.2(3) . . . . ?
C1A C10A C17A C22A -79.0(4) . . . . ?
C2A C1A C10A C9A 173.0(3) . . . . ?
C2A C1A C10A C17A -15.4(5) . . . . ?
C2A C3A C4A N1A 2.4(4) . . . . ?
C2A C3A C4A C5A -175.0(3) . . . 7_556 ?
C4A N1A C1A C2A 1.8(4) . . . . ?
C4A N1A C1A C10A -179.3(3) . . . . ?
C4A C5A C6A N2A -0.6(6) 7_556 . . . ?
C4A C5A C6A C7A -177.1(3) 7_556 . . . ?
C4A C5A C11A C12A -81.8(4) 7_556 . . . ?
C4A C5A C11A C16A 99.6(4) 7_556 . . . ?
C5A C6A C7A C8A 174.1(3) . . . . ?
C5A C11A C12A C13A -179.5(3) . . . . ?
C5A C11A C16A C15A 178.9(3) . . . . ?
C6A N2A C9A C8A -3.5(4) . . . . ?
C6A N2A C9A C10A 173.9(3) . . . . ?
C6A C5A C11A C12A 99.9(4) . . . . ?
C6A C5A C11A C16A -78.7(4) . . . . ?
C6A C7A C8A C9A 0.8(4) . . . . ?
C7A C8A C9A N2A 1.7(4) . . . . ?
C7A C8A C9A C10A -175.8(3) . . . . ?
C8A C9A C10A C1A -177.7(3) . . . . ?
C8A C9A C10A C17A 10.6(5) . . . . ?
C9A N2A C6A C5A -173.0(3) . . . . ?
C9A N2A C6A C7A 4.0(4) . . . . ?
C9A C10A C17A C18A -83.4(4) . . . . ?
C9A C10A C17A C22A 93.4(3) . . . . ?
C10A C1A C2A C3A -179.2(3) . . . . ?
C10A C17A C18A C19A 175.4(3) . . . . ?
C10A C17A C22A C21A -176.1(3) . . . . ?
C11A C5A C6A N2A 177.6(3) . . . . ?
C11A C5A C6A C7A 1.1(5) . . . . ?
C11A C12A C13A O1A -178.5(3) . . . . ?
C11A C12A C13A C14A -0.1(4) . . . . ?
C12A C11A C16A C15A 0.3(5) . . . . ?
C12A C13A C14A C15A 1.7(5) . . . . ?
C13A C14A C15A O2A 178.0(3) . . . . ?
C13A C14A C15A C16A -2.2(5) . . . . ?
C14A C15A C16A C11A 1.2(5) . . . . ?
C16A C11A C12A C13A -0.9(4) . . . . ?
C17A C18A C19A O3A 180.0(3) . . . . ?
C17A C18A C19A C20A 1.0(4) . . . . ?
C18A C17A C22A C21A 0.7(5) . . . . ?
C18A C19A C20A C21A -0.2(5) . . . . ?
C19A C20A C21A O4A 180.0(3) . . . . ?
C19A C20A C21A C22A -0.3(5) . . . . ?
C20A C21A C22A C17A 0.1(5) . . . . ?
C22A C17A C18A C19A -1.2(4) . . . . ?
C23A O1A C13A C12A -2.4(5) . . . . ?
C23A O1A C13A C14A 179.2(3) . . . . ?
C24A O2A C15A C14A -176.7(4) . . . . ?
C24A O2A C15A C16A 3.5(6) . . . . ?
C25A O3A C19A C18A 0.2(5) . . . . ?
C25A O3A C19A C20A 179.3(3) . . . . ?
C26A O4A C21A C20A 1.9(5) . . . . ?
C26A O4A C21A C22A -177.8(3) . . . . ?
C24B O2A C15A C14A 5.1(9) . . . . ?
C24B O2A C15A C16A -174.7(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 940 electrons were
found in a volume of 3404Å^3 in 1 void per unit cell.
This is consistent with the presence of 
2[C5H12] per Formula Unit which account for 1008 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.337 0.108 0.250 851.1 234.5 '3 C5H12;3 C5H12'
2 -0.464 -0.108 0.750 851.1 234.7 '3 C5H12;3 C5H12'
3 -0.211 0.392 0.750 851.1 234.7 '3 C5H12;3 C5H12'
4 -0.856 0.608 0.250 851.1 234.5 '3 C5H12;3 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.595
