#------------------------------------------------------------------------------
#$Date: 2023-08-03 01:53:42 +0300 (Thu, 03 Aug 2023) $
#$Revision: 285430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713647.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_7713647
loop_
_publ_author_name
'Wenger, John S.'
'Getahun, Addis'
'Johnstone, Timothy C.'
_publ_section_title
;
 Variation in pnictogen-oxygen bonding unlocks greatly enhanced
 Brønsted basicity for the monomeric stibine oxide.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02113k
_journal_year                    2023
_chemical_formula_moiety         'C36 H52 O Sb, C6 H4 N O3, C6 H5 N O3'
_chemical_formula_sum            'C48 H61 N2 O7 Sb'
_chemical_formula_weight         899.788
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.383(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7304(3)
_cell_length_b                   18.4840(3)
_cell_length_c                   15.7610(3)
_cell_measurement_reflns_used    36643
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      38.2580
_cell_measurement_theta_min      2.5370
_cell_volume                     4492.54(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9764
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  -9.00   0.50   27.30    --  -25.02 -61.00 -69.00   80
  2  ω     26.00  94.00   0.50   27.30    --   25.02  61.00  69.00  136
  3  ω    -47.00  21.00   0.50   27.30    --   25.02 -61.00 -69.00  136
  4  ω    -59.00 -14.00   0.50   27.30    --  -25.02 -57.00  90.00   90
  5  ω    -34.00   5.00   0.50   27.30    --   25.02 -19.00 120.00   78
  6  ω    -32.00  -6.00   0.50   27.30    --   25.02 -19.00 150.00   52
  7  ω    -47.00  -5.00   0.50   27.30    --   25.02 -19.00   0.00   84
  8  ω     19.00  60.00   0.50   27.30    --   25.02  57.00-150.00   82
;
_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      0.0133499000
_diffrn_orient_matrix_UB_12      0.0258761000
_diffrn_orient_matrix_UB_13      -0.0279217000
_diffrn_orient_matrix_UB_21      -0.0340604000
_diffrn_orient_matrix_UB_22      -0.0112002000
_diffrn_orient_matrix_UB_23      -0.0340100000
_diffrn_orient_matrix_UB_31      -0.0279149000
_diffrn_orient_matrix_UB_32      0.0259984000
_diffrn_orient_matrix_UB_33      0.0131569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.9779
_diffrn_reflns_Laue_measured_fraction_max 0.9764
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69536
_diffrn_reflns_point_group_measured_fraction_full 0.9779
_diffrn_reflns_point_group_measured_fraction_max 0.9764
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.99616
_exptl_absorpt_correction_T_min  0.99616
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1878.698
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.068
_refine_diff_density_max         1.6238
_refine_diff_density_min         -0.5310
_refine_diff_density_rms         0.1009
_refine_ls_d_res_high            0.6400
_refine_ls_d_res_low             8.7782
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     706
_refine_ls_number_reflns         17515
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.0020
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0129P)²+0.7501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0496
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -24
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -15
_reflns_number_gt                14446
_reflns_number_total             17515
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02113k2.cif
_cod_data_source_block           6_p-nitrophenol
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7713647
_chemical_oxdiff_formula         'C48 H61 N2 O7'
_chemical_oxdiff_usercomment     'Dipp3SbOH PNP2'
_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, All O(H) groups
2. Restrained distances
 C172-H17D
 1.08 with sigma of 0.02
 C181-H18B
 1.08 with sigma of 0.02
 C281-H28A
 1.08 with sigma of 0.02
 C281-H28B
 1.08 with sigma of 0.02
 C281-H28C
 1.08 with sigma of 0.02
 C282-H28D
 1.08 with sigma of 0.02
 C282-H28E
 1.08 with sigma of 0.01
 C282-H28F
 1.08 with sigma of 0.02
 C372-H37F
 1.08 with sigma of 0.02
 C28-H28
 1.08 with sigma of 0.02
 C42-H42 \\sim C43-H43 \\sim C45-H45 \\sim C45-H45
 with sigma of 0.02
 C52-H52 \\sim C53-H53 \\sim C55-H55 \\sim C55-H55
 with sigma of 0.02
 C13-H13 \\sim C14-H14 \\sim C15-H15 \\sim C23-H23 \\sim C24-H24 \\sim C25-H25
\\sim C33-H33 \\sim C34-H34
 \\sim C35-H35
 with sigma of 0.02
 C17-H17 \\sim C27-H27 \\sim C37-H37 \\sim C18-H18 \\sim C28-H28 \\sim C38-H38
 with sigma of 0.02
 C171-H17A \\sim C171-H17B \\sim C171-H17C \\sim C172-H17D \\sim C172-H17E
\\sim C172-H17F
 with sigma of 0.02
 C181-H18A \\sim C181-H18B \\sim C181-H18C \\sim C182-H18D \\sim C182-H18E
\\sim C182-H18F
 with sigma of 0.02
 C271-H27A \\sim C271-H27B \\sim C271-H27C \\sim C272-H27D \\sim C272-H27E
\\sim C272-H27F
 with sigma of 0.02
 C281-H28A \\sim C281-H28B \\sim C281-H28C \\sim C282-H28D \\sim C282-H28E
\\sim C282-H28F
 with sigma of 0.02
 C371-H37A \\sim C371-H37B \\sim C371-H37C \\sim C372-H37D \\sim C372-H37E
\\sim C372-H37F
 with sigma of 0.02
 C381-H38A \\sim C381-H38B \\sim C381-H38C \\sim C382-H38D \\sim C382-H38E
\\sim C382-H38F
 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Sb1 Sb 0.372408(4) 0.297547(3) 0.662301(4) 0.010285(17) Uani 1.000000 .
O1 O 0.49479(4) 0.29721(4) 0.67106(5) 0.01574(14) Uani 1.000000 .
H1 H 0.5164(11) 0.2646(9) 0.6265(11) 0.0236(2) Uiso 1.000000 .
O2 O 0.55225(5) 0.21118(4) 0.56831(5) 0.01915(15) Uani 1.000000 .
O3 O 0.44742(6) 0.10525(5) 0.52511(6) 0.02601(18) Uani 1.000000 .
H3 H 0.4911(13) 0.1457(10) 0.5379(12) 0.0390(3) Uiso 1.000000 .
O5 O 0.95245(6) 0.25154(6) 0.66988(7) 0.0413(3) Uani 1.000000 .
O9 O 0.39517(7) 0.06525(5) 0.12472(6) 0.0328(2) Uani 1.000000 .
C21 C 0.34268(6) 0.40924(5) 0.67436(7) 0.01302(17) Uani 1.000000 .
O4 O 0.94419(6) 0.13544(6) 0.66743(8) 0.0484(3) Uani 1.000000 .
C31 C 0.32184(6) 0.26509(5) 0.53167(6) 0.01384(18) Uani 1.000000 .
C12 C 0.31113(6) 0.26375(5) 0.83267(7) 0.01457(18) Uani 1.000000 .
C26 C 0.26311(7) 0.43597(5) 0.62669(7) 0.01535(18) Uani 1.000000 .
C11 C 0.36218(6) 0.23667(5) 0.77550(6) 0.01263(17) Uani 1.000000 .
N3 N 0.91042(7) 0.19540(6) 0.65815(7) 0.0266(2) Uani 1.000000 .
C15 C 0.42880(7) 0.15075(6) 0.88302(7) 0.01721(19) Uani 1.000000 D
H15 H 0.4730(8) 0.1054(7) 0.9012(9) 0.0207(2) Uiso 1.000000 D
C28 C 0.18712(6) 0.38811(6) 0.58671(7) 0.01599(19) Uani 1.000000 D
H28 H 0.2037(8) 0.3311(5) 0.6024(8) 0.0192(2) Uiso 1.000000 D
O00G O 0.27549(7) 0.02170(7) 0.14797(7) 0.0493(3) Uani 1.000000 .
C36 C 0.35629(7) 0.29898(6) 0.46533(7) 0.01723(19) Uani 1.000000 .
C16 C 0.41866(6) 0.17731(5) 0.79840(7) 0.01341(17) Uani 1.000000 .
C17 C 0.23571(7) 0.31502(6) 0.80501(7) 0.0167(2) Uani 1.000000 D
H17 H 0.2336(9) 0.3315(7) 0.7390(8) 0.0200(2) Uiso 1.000000 D
N2 N 0.34626(7) 0.04912(5) 0.17343(7) 0.0247(2) Uani 1.000000 .
C18 C 0.46373(7) 0.13775(6) 0.73520(7) 0.01648(19) Uani 1.000000 D
H18 H 0.4419(8) 0.1627(7) 0.6720(8) 0.0198(2) Uiso 1.000000 D
C56 C 0.47031(7) 0.12307(6) 0.38042(8) 0.0202(2) Uani 1.000000 .
H56 H 0.5252(9) 0.1573(8) 0.4033(9) 0.0242(3) Uiso 1.000000 .
C41 C 0.63654(7) 0.20812(6) 0.58581(7) 0.01556(18) Uani 1.000000 .
C22 C 0.40611(7) 0.45544(5) 0.72161(7) 0.01547(19) Uani 1.000000 .
C35 C 0.32043(8) 0.27913(7) 0.37974(7) 0.0238(2) Uani 1.000000 D
H35 H 0.3458(10) 0.3034(7) 0.3282(9) 0.0286(3) Uiso 1.000000 D
C23 C 0.39126(8) 0.53017(6) 0.71396(8) 0.0212(2) Uani 1.000000 D
H23 H 0.4406(9) 0.5669(7) 0.7473(9) 0.0255(3) Uiso 1.000000 D
C34 C 0.25355(9) 0.22944(7) 0.36081(8) 0.0264(2) Uani 1.000000 D
H34 H 0.2260(9) 0.2164(8) 0.2938(8) 0.0317(3) Uiso 1.000000 D
C13 C 0.32483(7) 0.23569(6) 0.91687(7) 0.0192(2) Uani 1.000000 D
H13 H 0.2856(9) 0.2564(7) 0.9611(8) 0.0231(2) Uiso 1.000000 D
C381 C 0.38630(8) 0.43201(7) 0.44841(9) 0.0279(3) Uani 1.000000 D
H38A H 0.3535(10) 0.4310(9) 0.3802(9) 0.0419(4) Uiso 1.000000 D
H38B H 0.4376(10) 0.4722(8) 0.4530(10) 0.0419(4) Uiso 1.000000 D
H38C H 0.3395(10) 0.4505(9) 0.4873(10) 0.0419(4) Uiso 1.000000 D
C37 C 0.21158(7) 0.17881(6) 0.58200(8) 0.0209(2) Uani 1.000000 D
H37 H 0.2404(9) 0.2017(7) 0.6456(8) 0.0250(3) Uiso 1.000000 D
C51 C 0.42501(7) 0.09317(5) 0.44015(7) 0.0182(2) Uani 1.000000 .
C171 C 0.15096(8) 0.27449(7) 0.80741(9) 0.0257(3) Uani 1.000000 D
H17A H 0.1479(10) 0.2259(8) 0.7688(10) 0.0385(4) Uiso 1.000000 D
H17B H 0.0963(10) 0.3082(8) 0.7847(10) 0.0385(4) Uiso 1.000000 D
H17C H 0.1478(10) 0.2589(8) 0.8743(9) 0.0385(4) Uiso 1.000000 D
C32 C 0.25293(7) 0.21528(5) 0.51384(7) 0.01675(19) Uani 1.000000 .
C42 C 0.68752(7) 0.27094(6) 0.60961(8) 0.0193(2) Uani 1.000000 D
H42 H 0.6546(9) 0.3221(7) 0.6102(9) 0.0232(2) Uiso 1.000000 D
C33 C 0.21999(8) 0.19810(6) 0.42697(8) 0.0228(2) Uani 1.000000 D
H33 H 0.1668(9) 0.1595(7) 0.4127(9) 0.0274(3) Uiso 1.000000 D
C25 C 0.25211(8) 0.51087(6) 0.62081(8) 0.0210(2) Uani 1.000000 D
H25 H 0.1920(8) 0.5320(7) 0.5834(9) 0.0252(3) Uiso 1.000000 D
C54 C 0.37289(7) 0.06439(5) 0.26513(7) 0.0180(2) Uani 1.000000 .
C181 C 0.43660(9) 0.05753(6) 0.72915(8) 0.0262(3) Uani 1.000000 D
H18A H 0.4598(10) 0.0328(8) 0.6771(10) 0.0392(4) Uiso 1.000000 D
H18B H 0.3667(8) 0.0511(8) 0.7260(11) 0.0392(4) Uiso 1.000000 D
H18C H 0.4689(10) 0.0303(8) 0.7862(9) 0.0392(4) Uiso 1.000000 D
C27 C 0.48766(7) 0.42934(6) 0.78233(7) 0.0187(2) Uani 1.000000 D
H27 H 0.4870(9) 0.3704(6) 0.7865(9) 0.0225(2) Uiso 1.000000 D
C24 C 0.31610(8) 0.55745(6) 0.66238(9) 0.0242(2) Uani 1.000000 D
H24 H 0.3083(9) 0.6154(7) 0.6561(9) 0.0291(3) Uiso 1.000000 D
C371 C 0.22852(9) 0.09725(7) 0.58487(9) 0.0288(3) Uani 1.000000 D
H37A H 0.1917(11) 0.0713(9) 0.5263(10) 0.0433(4) Uiso 1.000000 D
H37B H 0.2046(11) 0.0731(8) 0.6379(10) 0.0433(4) Uiso 1.000000 D
H37C H 0.2979(9) 0.0857(9) 0.5899(11) 0.0433(4) Uiso 1.000000 D
C55 C 0.44464(7) 0.10846(6) 0.29293(8) 0.0202(2) Uani 1.000000 D
H55 H 0.4767(9) 0.1299(7) 0.2458(9) 0.0242(3) Uiso 1.000000 D
C38 C 0.42562(7) 0.35806(6) 0.47796(8) 0.0208(2) Uani 1.000000 D
H38 H 0.4546(9) 0.3626(7) 0.5474(8) 0.0249(3) Uiso 1.000000 D
C182 C 0.56231(8) 0.14332(7) 0.76016(8) 0.0241(2) Uani 1.000000 D
H18D H 0.5854(10) 0.1192(8) 0.8215(9) 0.0362(4) Uiso 1.000000 D
H18E H 0.5852(10) 0.1981(7) 0.7675(10) 0.0362(4) Uiso 1.000000 D
H18F H 0.5948(10) 0.1172(8) 0.7123(10) 0.0362(4) Uiso 1.000000 D
C43 C 0.77679(7) 0.26642(6) 0.63213(8) 0.0203(2) Uani 1.000000 D
H43 H 0.8180(9) 0.3117(7) 0.6532(9) 0.0244(3) Uiso 1.000000 D
C14 C 0.38488(7) 0.18083(6) 0.94276(7) 0.0205(2) Uani 1.000000 D
H14 H 0.3929(9) 0.1602(7) 1.0069(8) 0.0246(3) Uiso 1.000000 D
C281 C 0.16343(7) 0.39264(7) 0.48796(8) 0.0213(2) Uani 1.000000 D
H28A H 0.1405(9) 0.4474(6) 0.4692(9) 0.0320(3) Uiso 1.000000 D
H28B H 0.1104(8) 0.3545(7) 0.4643(9) 0.0320(3) Uiso 1.000000 D
H28C H 0.2178(8) 0.3789(8) 0.4570(9) 0.0320(3) Uiso 1.000000 D
C282 C 0.10630(7) 0.40633(6) 0.62422(8) 0.0218(2) Uani 1.000000 D
H28D H 0.1198(10) 0.4092(8) 0.6952(7) 0.0327(3) Uiso 1.000000 D
H28E H 0.0565(8) 0.3648(6) 0.6047(9) 0.0327(3) Uiso 1.000000 D
H28F H 0.0791(9) 0.4584(6) 0.5984(9) 0.0327(3) Uiso 1.000000 D
C372 C 0.11393(8) 0.19355(7) 0.56840(10) 0.0305(3) Uani 1.000000 D
H37D H 0.0995(11) 0.2516(8) 0.5647(11) 0.0457(4) Uiso 1.000000 D
H37E H 0.0871(11) 0.1690(9) 0.6212(10) 0.0457(4) Uiso 1.000000 D
H37F H 0.0790(10) 0.1700(9) 0.5075(8) 0.0457(4) Uiso 1.000000 D
C46 C 0.68068(7) 0.14157(6) 0.58303(8) 0.0215(2) Uani 1.000000 .
H46 H 0.6420(9) 0.0945(8) 0.5643(9) 0.0258(3) Uiso 1.000000 .
C52 C 0.35311(8) 0.04844(6) 0.41047(8) 0.0239(2) Uani 1.000000 D
H52 H 0.3196(9) 0.0261(7) 0.4568(9) 0.0287(3) Uiso 1.000000 D
C271 C 0.56924(8) 0.45015(7) 0.74854(10) 0.0271(3) Uani 1.000000 D
H27A H 0.5690(11) 0.4279(9) 0.6844(10) 0.0407(4) Uiso 1.000000 D
H27B H 0.6266(9) 0.4272(8) 0.7901(10) 0.0407(4) Uiso 1.000000 D
H27C H 0.5756(10) 0.5093(7) 0.7476(11) 0.0407(4) Uiso 1.000000 D
C44 C 0.81739(7) 0.19956(6) 0.63191(7) 0.0186(2) Uani 1.000000 .
C53 C 0.32658(7) 0.03438(6) 0.32298(9) 0.0229(2) Uani 1.000000 D
H53 H 0.2714(9) -0.0000(7) 0.3001(9) 0.0275(3) Uiso 1.000000 D
C45 C 0.76955(7) 0.13706(6) 0.60688(8) 0.0227(2) Uani 1.000000 D
H45 H 0.8015(9) 0.0864(6) 0.6056(9) 0.0273(3) Uiso 1.000000 D
C172 C 0.24234(9) 0.38431(7) 0.85894(9) 0.0284(3) Uani 1.000000 D
H17D H 0.2486(11) 0.3723(9) 0.9282(8) 0.0426(4) Uiso 1.000000 D
H17E H 0.1845(9) 0.4177(8) 0.8364(10) 0.0426(4) Uiso 1.000000 D
H17F H 0.2999(10) 0.4159(8) 0.8532(11) 0.0426(4) Uiso 1.000000 D
C382 C 0.49941(9) 0.34103(8) 0.42989(10) 0.0314(3) Uani 1.000000 D
H38D H 0.4792(10) 0.3438(9) 0.3595(9) 0.0472(4) Uiso 1.000000 D
H38E H 0.5267(12) 0.2871(8) 0.4465(12) 0.0472(4) Uiso 1.000000 D
H38F H 0.5503(10) 0.3814(8) 0.4462(11) 0.0472(4) Uiso 1.000000 D
C272 C 0.49232(10) 0.45832(7) 0.87474(9) 0.0298(3) Uani 1.000000 D
H27D H 0.5512(10) 0.4388(9) 0.9177(10) 0.0447(4) Uiso 1.000000 D
H27E H 0.4367(10) 0.4406(9) 0.9019(11) 0.0447(4) Uiso 1.000000 D
H27F H 0.4947(11) 0.5167(7) 0.8781(11) 0.0447(4) Uiso 1.000000 D
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 0 0.0573
-1 0 1 0.0836
1 0 -1 0.1009
-1 2 1 0.0638
0 0 0 0.0849
0 0 0 0.1154
-1 2 0 0.0703
1 -2 0 0.0703
0 -2 1 0.0646
0 -1 -2 0.0599
-2 1 0 0.0796
1 0 0 0.0210
1 1 1 0.0261
-1 1 0 0.0680
-2 2 0 0.0657
1 -1 -1 0.0892
0 1 0 0.0926
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
C21 Sb1 O1 103.48(3) . . ?
C31 Sb1 O1 104.32(3) . . ?
C31 Sb1 C21 108.08(4) . . ?
C11 Sb1 O1 100.32(3) . . ?
C11 Sb1 C21 112.35(4) . . ?
C11 Sb1 C31 125.38(4) . . ?
H1 O1 Sb1 114.6(9) . . ?
C51 O3 H3 111.1(10) . . ?
C26 C21 Sb1 118.48(7) . . ?
C22 C21 Sb1 119.26(7) . . ?
C22 C21 C26 121.91(9) . . ?
C36 C31 Sb1 117.55(8) . . ?
C32 C31 Sb1 120.03(7) . . ?
C32 C31 C36 122.28(10) . . ?
C17 C12 C11 123.39(9) . . ?
C13 C12 C11 118.20(9) . . ?
C13 C12 C17 118.02(8) . . ?
C28 C26 C21 123.88(9) . . ?
C25 C26 C21 117.80(10) . . ?
C25 C26 C28 118.20(10) . . ?
C12 C11 Sb1 119.41(7) . . ?
C16 C11 Sb1 118.28(6) . . ?
C16 C11 C12 121.36(9) . . ?
O4 N3 O5 122.68(11) . . ?
C44 N3 O5 119.02(10) . . ?
C44 N3 O4 118.29(11) . . ?
C16 C15 H15 117.8(7) . . ?
C14 C15 H15 120.4(7) . . ?
C14 C15 C16 121.79(10) . . ?
H28 C28 C26 109.4(7) . . ?
C281 C28 C26 113.80(9) . . ?
C281 C28 H28 106.3(7) . . ?
C282 C28 C26 110.76(9) . . ?
C282 C28 H28 107.4(6) . . ?
C282 C28 C281 108.94(9) . . ?
C35 C36 C31 117.01(10) . . ?
C38 C36 C31 125.98(10) . . ?
C38 C36 C35 116.93(9) . . ?
C15 C16 C11 117.59(9) . . ?
C18 C16 C11 123.88(9) . . ?
C18 C16 C15 118.39(9) . . ?
H17 C17 C12 109.1(7) . . ?
C171 C17 C12 108.80(9) . . ?
C171 C17 H17 107.5(7) . . ?
C172 C17 C12 113.61(10) . . ?
C172 C17 H17 106.6(7) . . ?
C172 C17 C171 111.04(9) . . ?
O00G N2 O9 122.75(12) . . ?
C54 N2 O9 118.88(10) . . ?
C54 N2 O00G 118.36(10) . . ?
H18 C18 C16 107.0(7) . . ?
C181 C18 C16 110.14(8) . . ?
C181 C18 H18 108.5(7) . . ?
C182 C18 C16 112.36(9) . . ?
C182 C18 H18 109.1(7) . . ?
C182 C18 C181 109.63(9) . . ?
C51 C56 H56 119.2(8) . . ?
C55 C56 H56 120.4(8) . . ?
C55 C56 C51 120.32(10) . . ?
C42 C41 O2 121.30(9) . . ?
C46 C41 O2 121.07(10) . . ?
C46 C41 C42 117.63(10) . . ?
C23 C22 C21 117.58(10) . . ?
C27 C22 C21 124.19(9) . . ?
C27 C22 C23 118.20(10) . . ?
H35 C35 C36 118.7(8) . . ?
C34 C35 C36 121.65(10) . . ?
C34 C35 H35 119.7(8) . . ?
H23 C23 C22 118.9(8) . . ?
C24 C23 C22 121.03(11) . . ?
C24 C23 H23 120.0(8) . . ?
H34 C34 C35 119.8(8) . . ?
C33 C34 C35 120.11(12) . . ?
C33 C34 H34 120.1(8) . . ?
H13 C13 C12 118.4(7) . . ?
C14 C13 C12 121.08(9) . . ?
C14 C13 H13 120.4(7) . . ?
H38B C381 H38A 106.0(12) . . ?
H38C C381 H38A 108.3(12) . . ?
H38C C381 H38B 108.6(12) . . ?
C38 C381 H38A 111.5(9) . . ?
C38 C381 H38B 109.8(9) . . ?
C38 C381 H38C 112.4(8) . . ?
C32 C37 H37 108.5(7) . . ?
C371 C37 H37 108.3(7) . . ?
C371 C37 C32 111.22(9) . . ?
C372 C37 H37 106.3(7) . . ?
C372 C37 C32 112.30(11) . . ?
C372 C37 C371 110.06(10) . . ?
C56 C51 O3 122.64(10) . . ?
C52 C51 O3 117.94(9) . . ?
C52 C51 C56 119.42(11) . . ?
H17A C171 C17 109.5(8) . . ?
H17B C171 C17 110.7(8) . . ?
H17B C171 H17A 110.7(12) . . ?
H17C C171 C17 110.8(8) . . ?
H17C C171 H17A 108.4(12) . . ?
H17C C171 H17B 106.7(11) . . ?
C37 C32 C31 124.71(10) . . ?
C33 C32 C31 117.70(10) . . ?
C33 C32 C37 117.59(10) . . ?
H42 C42 C41 118.2(8) . . ?
C43 C42 C41 120.75(10) . . ?
C43 C42 H42 121.0(8) . . ?
C32 C33 C34 121.22(11) . . ?
H33 C33 C34 120.6(8) . . ?
H33 C33 C32 118.1(8) . . ?
H25 C25 C26 118.5(8) . . ?
C24 C25 C26 121.02(11) . . ?
C24 C25 H25 120.5(8) . . ?
C55 C54 N2 118.99(9) . . ?
C53 C54 N2 119.35(10) . . ?
C53 C54 C55 121.65(11) . . ?
H18A C181 C18 109.1(8) . . ?
H18B C181 C18 111.7(8) . . ?
H18B C181 H18A 114.3(13) . . ?
H18C C181 C18 108.7(9) . . ?
H18C C181 H18A 105.5(12) . . ?
H18C C181 H18B 107.1(12) . . ?
H27 C27 C22 109.7(8) . . ?
C271 C27 C22 111.23(9) . . ?
C271 C27 H27 106.9(7) . . ?
C272 C27 C22 111.21(9) . . ?
C272 C27 H27 106.8(7) . . ?
C272 C27 C271 110.76(10) . . ?
C25 C24 C23 120.34(10) . . ?
H24 C24 C23 118.8(8) . . ?
H24 C24 C25 120.9(8) . . ?
H37A C371 C37 110.2(9) . . ?
H37B C371 C37 110.2(8) . . ?
H37B C371 H37A 105.3(12) . . ?
H37C C371 C37 111.0(8) . . ?
H37C C371 H37A 109.1(12) . . ?
H37C C371 H37B 110.9(12) . . ?
C54 C55 C56 119.15(10) . . ?
H55 C55 C56 122.9(8) . . ?
H55 C55 C54 118.0(8) . . ?
C381 C38 C36 111.25(10) . . ?
H38 C38 C36 109.2(7) . . ?
H38 C38 C381 107.2(7) . . ?
C382 C38 C36 112.21(10) . . ?
C382 C38 C381 109.32(9) . . ?
C382 C38 H38 107.5(7) . . ?
H18D C182 C18 110.7(8) . . ?
H18E C182 C18 113.2(9) . . ?
H18E C182 H18D 104.5(12) . . ?
H18F C182 C18 112.2(9) . . ?
H18F C182 H18D 108.5(12) . . ?
H18F C182 H18E 107.3(11) . . ?
H43 C43 C42 123.7(8) . . ?
C44 C43 C42 119.80(10) . . ?
C44 C43 H43 116.4(8) . . ?
C13 C14 C15 119.51(10) . . ?
H14 C14 C15 121.2(7) . . ?
H14 C14 C13 119.1(7) . . ?
H28A C281 C28 109.0(8) . . ?
H28B C281 C28 109.0(8) . . ?
H28B C281 H28A 108.2(11) . . ?
H28C C281 C28 112.7(8) . . ?
H28C C281 H28A 109.8(10) . . ?
H28C C281 H28B 107.9(11) . . ?
H28D C282 C28 113.2(8) . . ?
H28E C282 C28 109.7(7) . . ?
H28E C282 H28D 107.7(11) . . ?
H28F C282 C28 109.8(7) . . ?
H28F C282 H28D 108.5(11) . . ?
H28F C282 H28E 107.8(11) . . ?
H37D C372 C37 111.9(9) . . ?
H37E C372 C37 110.1(9) . . ?
H37E C372 H37D 109.7(11) . . ?
H37F C372 C37 111.5(8) . . ?
H37F C372 H37D 106.2(12) . . ?
H37F C372 H37E 107.3(12) . . ?
H46 C46 C41 117.3(8) . . ?
C45 C46 C41 121.41(10) . . ?
C45 C46 H46 121.2(8) . . ?
H52 C52 C51 118.4(8) . . ?
C53 C52 C51 120.46(10) . . ?
C53 C52 H52 121.2(8) . . ?
H27A C271 C27 112.2(9) . . ?
H27B C271 C27 110.1(8) . . ?
H27B C271 H27A 105.1(12) . . ?
H27C C271 C27 109.9(8) . . ?
H27C C271 H27A 110.2(12) . . ?
H27C C271 H27B 109.2(12) . . ?
C43 C44 N3 119.14(10) . . ?
C45 C44 N3 119.87(10) . . ?
C45 C44 C43 120.99(10) . . ?
C52 C53 C54 118.99(10) . . ?
H53 C53 C54 120.5(8) . . ?
H53 C53 C52 120.5(8) . . ?
C44 C45 C46 119.34(10) . . ?
H45 C45 C46 120.4(8) . . ?
H45 C45 C44 120.3(8) . . ?
H17D C172 C17 111.4(9) . . ?
H17E C172 C17 109.2(9) . . ?
H17E C172 H17D 110.0(12) . . ?
H17F C172 C17 111.6(8) . . ?
H17F C172 H17D 106.0(13) . . ?
H17F C172 H17E 108.6(12) . . ?
H38D C382 C38 113.2(8) . . ?
H38E C382 C38 111.5(9) . . ?
H38E C382 H38D 107.8(13) . . ?
H38F C382 C38 109.6(8) . . ?
H38F C382 H38D 105.1(12) . . ?
H38F C382 H38E 109.4(13) . . ?
H27D C272 C27 110.2(9) . . ?
H27E C272 C27 111.9(9) . . ?
H27E C272 H27D 107.7(12) . . ?
H27F C272 C27 112.8(9) . . ?
H27F C272 H27D 106.4(13) . . ?
H27F C272 H27E 107.6(12) . . ?
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 1.9026(7) . ?
Sb1 C21 2.1335(9) . ?
Sb1 C31 2.1413(10) . ?
Sb1 C11 2.1420(9) . ?
O1 H1 1.033(16) . ?
O2 C41 1.3012(12) . ?
O3 H3 1.01(2) . ?
O3 C51 1.3346(14) . ?
O5 N3 1.2246(14) . ?
O9 N2 1.2262(13) . ?
C21 C26 1.4156(14) . ?
C21 C22 1.4094(14) . ?
O4 N3 1.2253(14) . ?
C31 C36 1.4154(13) . ?
C31 C32 1.4077(14) . ?
C12 C11 1.4118(12) . ?
C12 C17 1.5137(15) . ?
C12 C13 1.4013(14) . ?
C26 C28 1.5203(15) . ?
C26 C25 1.3962(14) . ?
C11 C16 1.4131(14) . ?
N3 C44 1.4421(15) . ?
C15 H15 1.090(12) . ?
C15 C16 1.4004(14) . ?
C15 C14 1.3892(14) . ?
C28 H28 1.102(10) . ?
C28 C281 1.5296(16) . ?
C28 C282 1.5413(13) . ?
O00G N2 1.2170(14) . ?
C36 C35 1.4043(16) . ?
C36 C38 1.5283(16) . ?
C16 C18 1.5194(13) . ?
C17 H17 1.078(12) . ?
C17 C171 1.5362(15) . ?
C17 C172 1.5294(16) . ?
N2 C54 1.4507(15) . ?
C18 H18 1.090(12) . ?
C18 C181 1.5408(16) . ?
C18 C182 1.5261(16) . ?
C56 H56 1.073(14) . ?
C56 C51 1.4015(14) . ?
C56 C55 1.3847(16) . ?
C41 C42 1.4189(15) . ?
C41 C46 1.4175(14) . ?
C22 C23 1.4021(14) . ?
C22 C27 1.5197(16) . ?
C35 H35 1.072(12) . ?
C35 C34 1.3840(18) . ?
C23 H23 1.086(12) . ?
C23 C24 1.3906(17) . ?
C34 H34 1.086(13) . ?
C34 C33 1.3853(16) . ?
C13 H13 1.088(11) . ?
C13 C14 1.3911(16) . ?
C381 H38A 1.098(14) . ?
C381 H38B 1.089(13) . ?
C381 H38C 1.101(13) . ?
C381 C38 1.5344(16) . ?
C37 H37 1.100(12) . ?
C37 C32 1.5189(14) . ?
C37 C371 1.5300(17) . ?
C37 C372 1.5329(17) . ?
C51 C52 1.4045(16) . ?
C171 H17A 1.080(13) . ?
C171 H17B 1.066(14) . ?
C171 H17C 1.103(13) . ?
C32 C33 1.4014(16) . ?
C42 H42 1.078(12) . ?
C42 C43 1.3813(15) . ?
C33 H33 1.089(12) . ?
C25 H25 1.083(12) . ?
C25 C24 1.3868(17) . ?
C54 C55 1.3907(15) . ?
C54 C53 1.3900(14) . ?
C181 H18A 1.065(13) . ?
C181 H18B 1.098(11) . ?
C181 H18C 1.067(14) . ?
C27 H27 1.091(12) . ?
C27 C271 1.5324(15) . ?
C27 C272 1.5401(17) . ?
C24 H24 1.081(12) . ?
C371 H37A 1.098(15) . ?
C371 H37B 1.079(13) . ?
C371 H37C 1.100(13) . ?
C55 H55 1.055(11) . ?
C38 H38 1.102(13) . ?
C38 C382 1.5386(15) . ?
C182 H18D 1.062(13) . ?
C182 H18E 1.074(13) . ?
C182 H18F 1.102(13) . ?
C43 H43 1.071(12) . ?
C43 C44 1.3915(15) . ?
C14 H14 1.064(12) . ?
C281 H28A 1.096(11) . ?
C281 H28B 1.099(11) . ?
C281 H28C 1.095(10) . ?
C282 H28D 1.099(11) . ?
C282 H28E 1.096(8) . ?
C282 H28F 1.097(11) . ?
C372 H37D 1.095(14) . ?
C372 H37E 1.103(13) . ?
C372 H37F 1.098(12) . ?
C46 H46 1.069(14) . ?
C46 C45 1.3766(16) . ?
C52 H52 1.065(12) . ?
C52 C53 1.3841(17) . ?
C271 H27A 1.091(14) . ?
C271 H27B 1.092(14) . ?
C271 H27C 1.098(13) . ?
C44 C45 1.3926(16) . ?
C53 H53 1.079(13) . ?
C45 H45 1.065(11) . ?
C172 H17D 1.099(11) . ?
C172 H17E 1.098(14) . ?
C172 H17F 1.096(13) . ?
C382 H38D 1.093(14) . ?
C382 H38E 1.096(14) . ?
C382 H38F 1.087(14) . ?
C272 H27D 1.095(15) . ?
C272 H27E 1.098(13) . ?
C272 H27F 1.080(14) . ?
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 C21 C26 C28 17.10(8) . . . . ?
Sb1 C21 C26 C25 -167.05(8) . . . . ?
Sb1 C21 C22 C23 167.52(8) . . . . ?
Sb1 C21 C22 C27 -14.62(9) . . . . ?
Sb1 C31 C36 C35 -177.78(8) . . . . ?
Sb1 C31 C36 C38 -1.19(9) . . . . ?
Sb1 C31 C32 C37 -2.45(10) . . . . ?
Sb1 C31 C32 C33 177.49(8) . . . . ?
Sb1 C11 C12 C17 25.67(9) . . . . ?
Sb1 C11 C12 C13 -161.57(8) . . . . ?
Sb1 C11 C16 C15 162.59(8) . . . . ?
Sb1 C11 C16 C18 -21.79(9) . . . . ?
O2 C41 C42 C43 176.82(10) . . . . ?
O2 C41 C46 C45 -175.72(11) . . . . ?
O3 C51 C56 C55 179.62(11) . . . . ?
O3 C51 C52 C53 179.60(10) . . . . ?
O5 N3 C44 C43 -8.77(13) . . . . ?
O5 N3 C44 C45 171.28(11) . . . . ?
O9 N2 C54 C55 11.82(12) . . . . ?
O9 N2 C54 C53 -167.77(10) . . . . ?
C21 C26 C28 C281 -117.14(10) . . . . ?
C21 C26 C28 C282 119.73(10) . . . . ?
C21 C26 C25 C24 -1.80(11) . . . . ?
C21 C22 C23 C24 0.77(11) . . . . ?
C21 C22 C27 C271 114.45(11) . . . . ?
C21 C22 C27 C272 -121.58(11) . . . . ?
O4 N3 C44 C43 171.53(11) . . . . ?
O4 N3 C44 C45 -8.43(13) . . . . ?
C31 C36 C35 C34 0.90(12) . . . . ?
C31 C36 C38 C381 -106.60(11) . . . . ?
C31 C36 C38 C382 130.57(11) . . . . ?
C31 C32 C37 C371 -113.85(12) . . . . ?
C31 C32 C37 C372 122.31(11) . . . . ?
C31 C32 C33 C34 -0.50(12) . . . . ?
C12 C11 C16 C15 -6.21(11) . . . . ?
C12 C11 C16 C18 169.41(9) . . . . ?
C12 C13 C14 C15 -3.34(13) . . . . ?
C26 C25 C24 C23 -2.74(13) . . . . ?
C11 C16 C15 C14 0.44(12) . . . . ?
C11 C16 C18 C181 -119.77(11) . . . . ?
C11 C16 C18 C182 117.70(11) . . . . ?
N3 C44 C43 C42 -178.10(10) . . . . ?
N3 C44 C45 C46 179.17(11) . . . . ?
C15 C16 C18 C181 55.82(11) . . . . ?
C15 C16 C18 C182 -66.71(11) . . . . ?
O00G N2 C54 C55 -167.11(12) . . . . ?
O00G N2 C54 C53 13.30(14) . . . . ?
C36 C35 C34 C33 0.26(13) . . . . ?
N2 C54 C55 C56 -179.91(10) . . . . ?
N2 C54 C53 C52 179.14(10) . . . . ?
C56 C51 C52 C53 -0.53(12) . . . . ?
C56 C55 C54 C53 -0.33(14) . . . . ?
C41 C42 C43 C44 -0.27(13) . . . . ?
C41 C46 C45 C44 -1.88(13) . . . . ?
C22 C23 C24 C25 3.28(13) . . . . ?
C35 C34 C33 C32 -0.48(14) . . . . ?
C34 C33 C32 C37 179.45(11) . . . . ?
C51 C52 C53 C54 0.86(13) . . . . ?
C42 C43 C44 C45 1.85(13) . . . . ?
C43 C44 C45 C46 -0.78(13) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C28 H28 1 1.0800 0.0200 -0.0225
C181 H18B 1 1.0800 0.0200 -0.0181
C281 H28A 1 1.0800 0.0200 -0.0162
C281 H28B 1 1.0800 0.0200 -0.0192
C281 H28C 1 1.0800 0.0200 -0.0147
C282 H28D 1 1.0800 0.0200 -0.0186
C282 H28E 1 1.0800 0.0100 -0.0164
C282 H28F 1 1.0800 0.0200 -0.0173
C372 H37F 1 1.0800 0.0200 -0.0179
C172 H17D 1 1.0800 0.0200 -0.0193
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C15 H15 1 3
C28 H28 1 4
C17 H17 1 4
C18 H18 1 4
C35 H35 1 3
C23 H23 1 3
C34 H34 1 3
C13 H13 1 3
C381 H38A 1 10
C381 H38B 1 10
C381 H38C 1 10
C37 H37 1 4
C171 H17A 1 5
C171 H17B 1 5
C171 H17C 1 5
C42 H42 1 1
C33 H33 1 3
C25 H25 1 3
C181 H18A 1 6
C181 H18B 1 6
C181 H18C 1 6
C27 H27 1 4
C24 H24 1 3
C371 H37A 1 9
C371 H37B 1 9
C371 H37C 1 9
C55 H55 1 2
C55 H55 1 2
C38 H38 1 4
C182 H18D 1 6
C182 H18E 1 6
C182 H18F 1 6
C43 H43 1 1
C14 H14 1 3
C281 H28A 1 8
C281 H28B 1 8
C281 H28C 1 8
C282 H28D 1 8
C282 H28E 1 8
C282 H28F 1 8
C372 H37D 1 9
C372 H37E 1 9
C372 H37F 1 9
C52 H52 1 2
C271 H27A 1 7
C271 H27B 1 7
C271 H27C 1 7
C53 H53 1 2
C45 H45 1 1
C45 H45 1 1
C172 H17D 1 5
C172 H17E 1 5
C172 H17F 1 5
C382 H38D 1 10
C382 H38E 1 10
C382 H38F 1 10
C272 H27D 1 7
C272 H27E 1 7
C272 H27F 1 7
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.0698 0.0055 0.0086
2 0.0200 1.0633 0.0096 0.0152
3 0.0200 1.0821 0.0082 0.0182
4 0.0200 1.0941 0.0086 0.0158
5 0.0200 1.0903 0.0130 0.0243
6 0.0200 1.0779 0.0159 0.0236
7 0.0200 1.0922 0.0062 0.0123
8 0.0200 1.0971 0.0015 0.0024
9 0.0200 1.0955 0.0079 0.0169
10 0.0200 1.0940 0.0048 0.0070
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5000 -1.9999 -0.4998 -0.0445 0.0564 -0.0446
-1.4999 0.0000 0.5002 -0.0340 0.0341 0.0485
1.4999 -0.0000 -0.5002 0.0340 -0.0341 -0.0485
-0.5001 1.9999 0.5000 0.0311 -0.0224 0.0725
-0.4999 0.0001 0.5000 -0.0206 0.0000 0.0205
0.4999 -0.0001 -0.5000 0.0206 -0.0000 -0.0205
-0.5003 1.9998 -0.4998 0.0590 0.0116 0.0594
0.5003 -1.9998 0.4998 -0.0590 -0.0116 -0.0594
0.0004 -1.9997 0.9998 -0.0797 -0.0116 -0.0388
-0.0004 -1.0002 -1.9996 0.0299 0.0792 -0.0523
-1.5003 0.9998 -0.4996 0.0198 0.0569 0.0613
0.5001 0.0001 0.4998 -0.0073 -0.0340 -0.0074
0.5003 1.0002 1.4996 -0.0093 -0.0792 0.0318
-1.0001 0.9999 0.0002 0.0125 0.0229 0.0539
-1.5003 1.9997 -0.4996 0.0457 0.0457 0.0873
0.9999 -1.0000 -1.0000 0.0154 0.0112 -0.0671
0.4998 0.9999 -0.5000 0.0465 -0.0112 0.0055
