#------------------------------------------------------------------------------
#$Date: 2022-03-22 01:58:09 +0200 (Tue, 22 Mar 2022) $
#$Revision: 273882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709787.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_7709787
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         '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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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)
;
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.0630(11)
_cell_angle_beta                 103.8304(11)
_cell_angle_gamma                102.0038(12)
_cell_formula_units_Z            1
_cell_length_a                   8.52553(12)
_cell_length_b                   14.3097(2)
_cell_length_c                   14.55804(17)
_cell_measurement_reflns_used    18170
_cell_measurement_temperature    229.99(11)
_cell_measurement_theta_max      79.6470
_cell_measurement_theta_min      3.2900
_cell_volume                     1604.74(4)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.594
_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
_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_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0618
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6785
_reflns_number_total             6858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00675h2.cif
_cod_data_source_block           str0757lt230kcu34mm_auto
_cod_database_code               7709787
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C58 H58 N4 O14 F6 P Sb'
_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   0.878
_shelx_estimated_absorpt_t_min   0.753
_reflns_odcompleteness_completeness 99.68
_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
 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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
