#------------------------------------------------------------------------------
#$Date: 2022-03-22 01:58:09 +0200 (Tue, 22 Mar 2022) $
#$Revision: 273882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709786
loop_
_publ_author_name
'Holzer, Noah'
'Sharma, Jatan K.'
'Peterson, Steven'
'Bayard, Brandon J.'
'Nesterov, Vladimir'
'Karr, Paul A.'
'D'Souza, Francis'
'Poddutoori, Prashanth K.'
_publ_section_title
;
 Antimony(+5) Ion Induced Tunable Intramolecular Charge Transfer in
 Hypervalent Antimony(V) Porphyrins
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00675H
_journal_year                    2022
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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)
;
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.011(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.6284(7)
_cell_length_b                   10.75280(10)
_cell_length_c                   20.9262(5)
_cell_measurement_reflns_used    30397
_cell_measurement_temperature    219.99(11)
_cell_measurement_theta_max      79.8850
_cell_measurement_theta_min      2.8950
_cell_volume                     5120.8(4)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.528
_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
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.084
_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_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0369
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5120
_reflns_number_total             5552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00675h2.cif
_cod_data_source_block           str0792lt220kcu34mm_auto
_cod_original_cell_volume        5120.8(3)
_cod_database_code               7709786
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H42 N4 O6 F6 PSb'
_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.
;
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.709
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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)
;
_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
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'
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 . . .
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'
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_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_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) . . . . ?
