#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:12:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121529.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_7121529
loop_
_publ_author_name
'Ravi, Anil'
'Oshchepkov, Aleksandr S.'
'German, Konstantin E.'
'Kirakosyan, Gayana A.'
'Safonov, Aleksey V.'
'Khrustalev, Victor N.'
'Kataev, Evgeny A.'
_publ_section_title
;
 Finding a receptor design for selective recognition of perrhenate and
 pertechnetate: hydrogen vs. halogen bonding.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4826
_journal_page_last               4829
_journal_paper_doi               10.1039/c8cc02048e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C40 H44 N4 O4, 4(C2 H6 O S)'
_chemical_formula_sum            'C48 H68 N4 O8 S4'
_chemical_formula_weight         957.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-02-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2018-03-08 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.574(3)
_cell_angle_beta                 96.681(3)
_cell_angle_gamma                101.627(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7664(3)
_cell_length_b                   10.1835(4)
_cell_length_c                   14.4361(5)
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    291
_cell_measurement_theta_max      73.2820
_cell_measurement_theta_min      4.6410
_cell_volume                     1324.56(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  33.00   1.00    2.50    --   40.00  89.00 178.58   28
  2  ω   -114.00 -18.00   1.00    2.50    --  -43.98 -57.00   0.00   96
  3  ω    -70.00  26.00   1.00    2.50    --  -43.98  57.00 150.00   96
  4  ω    -97.00  -2.00   1.00    2.50    --  -43.98 125.00-120.00   95
  5  ω   -116.00 -20.00   1.00    2.50    --  -43.98 -37.00  90.00   96
  6  ω     20.00 116.00   1.00    2.50    --   43.98  37.00-180.00   96
  7  ω     10.00  38.00   1.00    2.50    --   44.00  84.00 -87.93   28
  8  ω     16.00  46.00   1.00    2.50    --   48.00  80.00-166.94   30
  9  ω     15.00  45.00   1.00    2.50    --   48.00  82.00  18.18   30
 10  ω     19.00  45.00   1.00    2.50    --   52.00  82.00  73.45   26
 11  ω     19.00  46.00   1.00    2.50    --   52.00  81.00-137.01   27
 12  ω     29.00 134.00   1.00    2.50    --   60.00  76.00 -61.09  105
 13  ω     32.00 138.00   1.00    2.50    --   64.00  77.00-105.15  106
 14  ω     32.00 138.00   1.00    2.50    --   64.00  77.00  -7.34  106
 15  ω     37.00 142.00   1.00    2.50    --   68.00  76.00 -48.73  105
 16  ω     37.00 142.00   1.00    2.50    --   68.00  76.00-171.81  105
 17  ω     37.00 142.00   1.00    2.50    --   68.00  76.00 146.60  105
 18  ω     37.00 142.00   1.00    2.50    --   68.00  76.00  46.91  105
 19  ω     41.00 146.00   1.00    2.50    --   72.00  76.00 -90.21  105
 20  ω     40.00 146.00   1.00    2.50    --   72.00  77.00  84.96  106
 21  ω     40.00 146.00   1.00    2.50    --   72.00  77.00   2.72  106
 22  ω     45.00 143.00   1.00   20.00    --   76.00  76.00 116.63   98
 23  ω     50.00  77.00   1.00   20.00    --   76.00  65.00-136.14   27
 24  ω     92.00 118.00   1.00   20.00    --   80.00  73.00  34.84   26
 25  ω     50.00  84.00   1.00   20.00    --   80.00  73.00  34.84   34
 26  ω     56.00  82.00   1.00   20.00    --   84.00  66.00 -66.76   26
 27  ω    133.00 163.00   1.00   20.00    --   92.00  69.00 -55.21   30
 28  ω     63.00  92.00   1.00   20.00    --   92.00  69.00 -55.21   29
 29  ω     74.00 172.00   1.00   20.00    --  104.50  77.00 150.00   98
 30  ω    103.00 145.00   1.00   20.00    --  104.50  77.00-150.00   42
 31  ω     73.00  98.00   1.00   20.00    --  104.50  77.00-150.00   25
 32  ω     25.00 106.00   1.00   20.00    --  104.50 -94.00 150.00   81
 33  ω     52.00 108.00   1.00   20.00    --  104.50 -94.00   0.00   56
 34  ω     74.00 104.00   1.00   20.00    --  104.50  77.00  30.00   30
 35  ω     82.00 168.00   1.00   20.00    --  104.50  45.00 -60.00   86
 36  ω     74.00 168.00   1.00   20.00    --  104.50  77.00   0.00   94
 37  ω     74.00 139.00   1.00   20.00    --  104.50  77.00  90.00   65
 38  ω     78.00 104.00   1.00   20.00    --  104.50  61.00 -30.00   26
 39  ω     73.00 152.00   1.00   20.00    --  104.50  77.00 -30.00   79
 40  ω     31.00 101.00   1.00   20.00    --  104.50 -94.00  90.00   70
 41  ω     45.00 119.00   1.00   20.00    --  104.50-125.00   0.00   74
 42  ω    115.00 164.00   1.00   20.00    --  104.50  77.00-120.00   49
 43  ω     30.00 135.00   1.00   20.00    --  104.50 -77.00-180.00  105
 44  ω     74.00 109.00   1.00   20.00    --  104.50  77.00-120.00   35
 45  ω     73.00 178.00   1.00   20.00    --  104.50  77.00  60.00  105
 46  ω    109.00 170.00   1.00   20.00    --  104.50  77.00  30.00   61
 47  ω    103.00 177.00   1.00   20.00    --  104.50  77.00-180.00   74
 48  ω     73.00  99.00   1.00   20.00    --  104.50  77.00-180.00   26
 49  ω     77.00 170.00   1.00   20.00    --  104.50  77.00 120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.507
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method
'The material was recrystallised from DMSO'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0704P)²+0.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3865
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02048e2.cif
_cod_data_source_block           ar1_7
_cod_depositor_comments          'Adding full bibliography for 7121529.cif.'
_cod_original_cell_volume        1324.56(8)
_cod_database_code               7121529
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O3A, S2, C24A, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C23A, C24, S2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(O2)=Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(1)
 Sof(O2S)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(S2)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(O3A)=1-FVAR(2)
 Sof(S2A)=Sof(O3)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C20(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C10(H10), C14(H14), C12(H12), C4(H4), C3(H3), C7(H7), C6(H6)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C21A(H21A,H21B,
 H21C), C22A(H22A,H22B,H22C), C21(H21D,H21E,H21F), C22(H22D,H22E,H22F),
 C23A(H23A,H23B,H23C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C23(H23D,H23E,
 H23F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre Paraloid'
_olex2_submission_original_sample_id ar1_7
_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
;
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
O002 O 0.11585(15) 0.31266(17) 0.69712(11) 0.0811(4) Uani 1 1 d . . . . .
N1 N 0.32375(18) 0.33948(17) 0.64256(11) 0.0645(4) Uani 1 1 d . . . . .
H1 H 0.411589 0.337071 0.652851 0.077 Uiso 1 1 calc R . . . .
N2 N 0.70874(18) 0.16831(18) 0.80477(12) 0.0698(4) Uani 1 1 d . . . . .
H2 H 0.680610 0.209446 0.764365 0.084 Uiso 1 1 calc R . . . .
O006 O 0.6712(2) 0.1047(2) 0.93809(13) 0.1112(7) Uani 1 1 d . . . . .
C9 C 0.31375(19) 0.27996(18) 0.79222(13) 0.0555(4) Uani 1 1 d . . . . .
C5 C 0.1891(2) 0.0139(2) 0.29474(13) 0.0614(4) Uani 1 1 d . . . . .
C2 C 0.2383(2) 0.2514(2) 0.46336(13) 0.0608(4) Uani 1 1 d . . . . .
C11 C 0.5002(2) 0.2069(2) 0.87296(13) 0.0610(4) Uani 1 1 d . . . . .
C8 C 0.2417(2) 0.31064(19) 0.70608(13) 0.0601(4) Uani 1 1 d . . . . .
C13 C 0.3216(2) 0.28870(18) 0.96286(13) 0.0593(4) Uani 1 1 d . . . . .
C10 C 0.4341(2) 0.22777(19) 0.78964(13) 0.0586(4) Uani 1 1 d . . . . .
H10 H 0.470777 0.206650 0.732014 0.070 Uiso 1 1 calc R . . . .
C14 C 0.25847(19) 0.30874(18) 0.87822(13) 0.0590(4) Uani 1 1 d . . . . .
H14 H 0.176763 0.342432 0.879189 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2589(2) 0.3196(2) 1.05715(14) 0.0669(5) Uani 1 1 d . . . . .
C12 C 0.4422(2) 0.2358(2) 0.95777(14) 0.0653(5) Uani 1 1 d . . . . .
H12 H 0.485316 0.219224 1.012846 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6334(2) 0.1551(2) 0.87477(14) 0.0708(5) Uani 1 1 d . . . . .
C1 C 0.2693(3) 0.3748(2) 0.55649(14) 0.0710(5) Uani 1 1 d . . . . .
H1A H 0.338686 0.452730 0.549723 0.085 Uiso 1 1 calc R . . . .
H1B H 0.182823 0.405686 0.566261 0.085 Uiso 1 1 calc R . . . .
C4 C 0.3025(2) 0.1272(2) 0.31237(15) 0.0760(6) Uani 1 1 d . . . . .
H4 H 0.364694 0.125067 0.268156 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8361(2) 0.1162(2) 0.79395(15) 0.0742(6) Uani 1 1 d . . . . .
H20A H 0.867806 0.094005 0.852623 0.089 Uiso 1 1 calc R . . . .
H20B H 0.911168 0.189985 0.787746 0.089 Uiso 1 1 calc R . . . .
C3 C 0.3262(2) 0.2449(2) 0.39488(15) 0.0757(6) Uani 1 1 d . . . . .
H3 H 0.402983 0.321114 0.404298 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1233(2) 0.1385(2) 0.44462(16) 0.0782(6) Uani 1 1 d . . . . .
H7 H 0.060678 0.140709 0.488567 0.094 Uiso 1 1 calc R . . . .
C6 C 0.0989(2) 0.0217(2) 0.36184(17) 0.0772(6) Uani 1 1 d . . . . .
H6 H 0.020142 -0.053182 0.351150 0.093 Uiso 1 1 calc R . . . .
C16 C 0.1637(3) 0.1833(3) 1.05871(19) 0.0918(7) Uani 1 1 d . . . . .
H16A H 0.086905 0.149332 1.003197 0.138 Uiso 1 1 calc GR . . . .
H16B H 0.125884 0.200322 1.118327 0.138 Uiso 1 1 calc GR . . . .
H16C H 0.217902 0.113790 1.055593 0.138 Uiso 1 1 calc GR . . . .
C18 C 0.3778(3) 0.3754(4) 1.14779(18) 0.1155(10) Uani 1 1 d . . . . .
H18A H 0.422002 0.300946 1.152846 0.173 Uiso 1 1 calc GR . . . .
H18B H 0.338679 0.407895 1.205663 0.173 Uiso 1 1 calc GR . . . .
H18C H 0.447490 0.452254 1.141735 0.173 Uiso 1 1 calc GR . . . .
C17 C 0.1709(4) 0.4295(3) 1.0611(2) 0.1243(12) Uani 1 1 d . . . . .
H17A H 0.227054 0.511521 1.051108 0.186 Uiso 1 1 calc GR . . . .
H17B H 0.143334 0.456012 1.124238 0.186 Uiso 1 1 calc GR . . . .
H17C H 0.087464 0.389757 1.010560 0.186 Uiso 1 1 calc GR . . . .
O2S O 0.636(4) 0.315(4) 0.655(2) 0.086(4) Uani 0.33(4) 1 d . . P A 1
C21A C 0.859(2) 0.424(4) 0.591(2) 0.128(9) Uani 0.33(4) 1 d . . P A 1
H21A H 0.856332 0.519728 0.622035 0.192 Uiso 0.33(4) 1 calc GR . P A 1
H21B H 0.905661 0.419128 0.535276 0.192 Uiso 0.33(4) 1 calc GR . P A 1
H21C H 0.911585 0.391576 0.636937 0.192 Uiso 0.33(4) 1 calc GR . P A 1
C22A C 0.725(6) 0.148(5) 0.499(4) 0.154(13) Uani 0.33(4) 1 d . . P A 1
H22A H 0.756276 0.148210 0.438122 0.231 Uiso 0.33(4) 1 calc GR . P A 1
H22B H 0.646672 0.067597 0.486607 0.231 Uiso 0.33(4) 1 calc GR . P A 1
H22C H 0.801555 0.144107 0.544869 0.231 Uiso 0.33(4) 1 calc GR . P A 1
O2 O 0.612(2) 0.283(2) 0.6331(14) 0.101(3) Uani 0.67(4) 1 d . . P A 2
S1 S 0.66867(6) 0.30559(8) 0.54770(5) 0.0864(2) Uani 1 1 d . . . . .
C21 C 0.8439(13) 0.372(2) 0.5748(9) 0.114(4) Uani 0.67(4) 1 d . . P A 2
H21D H 0.864922 0.469990 0.613276 0.171 Uiso 0.67(4) 1 calc GR . P A 2
H21E H 0.880883 0.362977 0.515152 0.171 Uiso 0.67(4) 1 calc GR . P A 2
H21F H 0.887148 0.321210 0.611733 0.171 Uiso 0.67(4) 1 calc GR . P A 2
C22 C 0.6593(19) 0.1296(19) 0.4755(11) 0.124(4) Uani 0.67(4) 1 d . . P A 2
H22D H 0.702126 0.082608 0.515574 0.186 Uiso 0.67(4) 1 calc GR . P A 2
H22E H 0.709214 0.131168 0.422129 0.186 Uiso 0.67(4) 1 calc GR . P A 2
H22F H 0.561556 0.079890 0.449617 0.186 Uiso 0.67(4) 1 calc GR . P A 2
S2A S 0.87932(17) 0.27042(14) 0.24853(10) 0.0883(6) Uani 0.467(2) 1 d . U P B 1
O3 O 0.8478(7) 0.3116(8) 0.3460(4) 0.1115(17) Uani 0.467(2) 1 d . U P B 1
C23A C 0.788(2) 0.3443(12) 0.1730(9) 0.132(5) Uani 0.467(2) 1 d . U P B 1
H23A H 0.819052 0.445557 0.198796 0.198 Uiso 0.467(2) 1 calc GR . P B 1
H23B H 0.687905 0.315079 0.171084 0.198 Uiso 0.467(2) 1 calc GR . P B 1
H23C H 0.807889 0.312948 0.107756 0.198 Uiso 0.467(2) 1 calc GR . P B 1
C24 C 0.8283(11) 0.0960(8) 0.1808(8) 0.105(2) Uani 0.467(2) 1 d . U P B 1
H24A H 0.728724 0.071009 0.153303 0.157 Uiso 0.467(2) 1 calc GR . P B 1
H24B H 0.845871 0.040016 0.222196 0.157 Uiso 0.467(2) 1 calc GR . P B 1
H24C H 0.881704 0.078607 0.128657 0.157 Uiso 0.467(2) 1 calc GR . P B 1
C24A C 0.7790(19) 0.1043(14) 0.1959(11) 0.210(7) Uani 0.533(2) 1 d . U P B 2
H24D H 0.881069 0.132175 0.211283 0.315 Uiso 0.533(2) 1 calc GR . P B 2
H24E H 0.748519 0.055368 0.126707 0.315 Uiso 0.533(2) 1 calc GR . P B 2
H24F H 0.744486 0.042924 0.232171 0.315 Uiso 0.533(2) 1 calc GR . P B 2
S2 S 0.7211(3) 0.2333(3) 0.22330(17) 0.1617(11) Uani 0.533(2) 1 d . U P B 2
C23 C 0.827(2) 0.3451(19) 0.1723(12) 0.204(8) Uani 0.533(2) 1 d . U P B 2
H23D H 0.813896 0.300523 0.102580 0.306 Uiso 0.533(2) 1 calc GR . P B 2
H23E H 0.924700 0.363120 0.201435 0.306 Uiso 0.533(2) 1 calc GR . P B 2
H23F H 0.798550 0.432736 0.184906 0.306 Uiso 0.533(2) 1 calc GR . P B 2
O3A O 0.7485(11) 0.2901(10) 0.3268(6) 0.205(4) Uani 0.533(2) 1 d . 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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -9 0.0567
0 -2 9 0.0757
6 -4 3 0.0787
2 0 -9 0.0710
-6 4 -1 0.0918
1 -2 9 0.0726
0 -4 -6 0.0537
-2 4 6 0.0535
-6 0 0 0.0934
-5 3 5 0.0760
6 1 1 0.0801
3 3 4 0.0564
0 -6 0 0.0334
0 6 1 0.0173
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_3
C8 N1 C1 122.40(17) .
C19 N2 C20 122.96(17) .
C10 C9 C8 122.48(16) .
C10 C9 C14 119.41(16) .
C14 C9 C8 118.09(17) .
C4 C5 C20 121.61(18) 2_656
C4 C5 C6 117.58(19) .
C6 C5 C20 120.80(19) 2_656
C3 C2 C1 121.49(19) .
C7 C2 C1 121.21(18) .
C7 C2 C3 117.27(19) .
C10 C11 C19 122.09(17) .
C12 C11 C10 119.25(18) .
C12 C11 C19 118.66(17) .
O002 C8 N1 122.91(17) .
O002 C8 C9 120.86(17) .
N1 C8 C9 116.19(16) .
C14 C13 C15 121.54(18) .
C14 C13 C12 117.18(17) .
C12 C13 C15 121.26(17) .
C9 C10 C11 120.12(17) .
C9 C14 C13 121.99(18) .
C13 C15 C17 111.14(17) .
C16 C15 C13 108.49(17) .
C16 C15 C18 109.0(2) .
C16 C15 C17 109.1(2) .
C18 C15 C13 110.34(18) .
C18 C15 C17 108.7(2) .
C11 C12 C13 122.03(17) .
N2 C19 C11 116.66(17) .
O006 C19 N2 122.2(2) .
O006 C19 C11 121.17(19) .
N1 C1 C2 112.20(15) .
C5 C4 C3 121.18(19) .
N2 C20 C5 112.20(16) 2_656
C2 C3 C4 121.3(2) .
C2 C7 C6 121.35(19) .
C5 C6 C7 121.2(2) .
O2S S1 C21A 96.2(17) .
O2S S1 C22A 109.3(18) .
C22A S1 C21A 94.0(17) .
O2 S1 C21 111.5(9) .
O2 S1 C22 101.5(12) .
C21 S1 C22 100.4(6) .
O3 S2A C23A 110.7(6) .
O3 S2A C24 118.3(5) .
C24 S2A C23A 101.2(5) .
C24A S2 C23 101.6(9) .
O3A S2 C24A 108.0(8) .
O3A S2 C23 110.5(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O002 C8 1.226(2) .
N1 C8 1.341(2) .
N1 C1 1.461(2) .
N2 C19 1.339(3) .
N2 C20 1.455(3) .
O006 C19 1.225(2) .
C9 C8 1.498(2) .
C9 C10 1.384(3) .
C9 C14 1.390(2) .
C5 C4 1.369(3) .
C5 C20 1.511(3) 2_656
C5 C6 1.380(3) .
C2 C1 1.506(3) .
C2 C3 1.379(3) .
C2 C7 1.374(3) .
C11 C10 1.389(3) .
C11 C12 1.389(3) .
C11 C19 1.499(3) .
C13 C14 1.390(3) .
C13 C15 1.534(2) .
C13 C12 1.392(3) .
C15 C16 1.515(3) .
C15 C18 1.530(3) .
C15 C17 1.535(3) .
C4 C3 1.385(3) .
C7 C6 1.381(3) .
O2S S1 1.59(3) .
C21A S1 1.93(3) .
C22A S1 1.78(4) .
O2 S1 1.464(18) .
S1 C21 1.663(14) .
S1 C22 1.776(19) .
S2A O3 1.437(6) .
S2A C23A 1.749(13) .
S2A C24 1.703(8) .
C24A S2 1.502(13) .
S2 C23 1.755(19) .
S2 O3A 1.410(8) .
