#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:50:31 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559637.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_1559637
loop_
_publ_author_name
'Guarnieri-Ibáñez, Alejandro'
'de Aguirre, Adiran'
'Besnard, Céline'
'Poblador-Bahamonde, Amalia I'
'Lacour, Jérôme'
_publ_section_title
;
 Regiodivergent synthesis of pyrazino-indolines vs. triazocines
 via α-imino carbenes addition to imidazolidines.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1479
_journal_page_last               1485
_journal_paper_doi               10.1039/d0sc05725h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C32 H33 N3 O2 S'
_chemical_formula_sum            'C32 H33 N3 O2 S'
_chemical_formula_weight         523.67
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                111.225(3)
_cell_angle_beta                 98.183(3)
_cell_angle_gamma                98.485(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9678(3)
_cell_length_b                   15.3212(4)
_cell_length_c                   17.9064(5)
_cell_measurement_reflns_used    16273
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      73.7010
_cell_measurement_theta_min      3.1300
_cell_volume                     2710.92(15)
_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_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   1.00    1.00    --   56.00  80.00 -18.88   25
  2  ω     32.00  63.00   1.00    1.00    --   68.00  77.00 -24.54   31
  3  ω     82.00 124.00   1.00    1.00    --   68.00  77.00 -24.54   42
  4  ω    108.00 154.00   1.00    1.00    --   72.00  76.00 -73.52   46
  5  ω    118.00 173.00   1.00    4.00    --  110.40 111.00-150.00   55
  6  ω    110.00 152.00   1.00    4.00    --  110.40  77.00 -90.00   42
  7  ω    109.00 175.00   1.00    4.00    --  110.40 111.00   0.00   66
  8  ω    115.00 178.00   1.00    4.00    --  110.40  77.00 120.00   63
  9  ω    113.00 150.00   1.00    4.00    --  110.40  77.00  60.00   37
 10  ω    108.00 149.00   1.00    1.00    --   68.00  76.00 169.68   41
 11  ω     77.00 108.00   1.00    4.00    --  110.40  61.00  90.00   31
 12  ω     78.00 126.00   1.00    4.00    --  110.40  61.00 150.00   48
 13  ω     79.00 106.00   1.00    4.00    --  110.40  61.00 120.00   27
 14  ω     74.00 100.00   1.00    4.00    --  110.40  77.00  60.00   26
 15  ω     74.00 177.00   1.00    4.00    --  110.40  77.00  30.00  103
 16  ω     80.00 107.00   1.00    4.00    --  110.40  61.00 -60.00   27
 17  ω     74.00 177.00   1.00    4.00    --  110.40  77.00 -30.00  103
 18  ω     78.00 103.00   1.00    4.00    --  110.40  61.00-180.00   25
 19  ω     74.00 176.00   1.00    4.00    --  110.40  77.00-120.00  102
 20  ω     77.00 104.00   1.00    4.00    --  110.40  61.00   0.00   27
 21  ω     78.00 118.00   1.00    4.00    --  110.40  61.00 -30.00   40
 22  ω     74.00 100.00   1.00    4.00    --  110.40  77.00 -60.00   26
 23  ω     74.00 100.00   1.00    4.00    --  110.40  77.00 -90.00   26
 24  ω     74.00 139.00   1.00    4.00    --  110.40  77.00-150.00   65
 25  ω     74.00 177.00   1.00    4.00    --  110.40  77.00-180.00  103
 26  ω     74.00 132.00   1.00    4.00    --  110.40  77.00   0.00   58
 27  ω     74.00 101.00   1.00    4.00    --  110.40  77.00 120.00   27
 28  ω     74.00 178.00   1.00    4.00    --  110.40  77.00  90.00  104
 29  ω     74.00 150.00   1.00    4.00    --  110.40  77.00 150.00   76
 30  ω     55.00 123.00   1.00    1.00    --   38.94  77.00 150.00   68
 31  ω     33.00  62.00   1.00    1.00    --   68.00  76.00 169.68   29
 32  ω     36.00  80.00   1.00    1.00    --   72.00  77.00 109.24   44
 33  ω     36.00  74.00   1.00    1.00    --   72.00  77.00  70.73   38
 34  ω     32.00  60.00   1.00    1.00    --   68.00  76.00  31.92   28
 35  ω     19.00  44.00   1.00    1.00    --   56.00  80.00  72.06   25
 36  ω     19.00  44.00   1.00    1.00    --   56.00  82.00  19.32   25
 37  ω     36.00  67.00   1.00    1.00    --   72.00  76.00 -73.52   31
 38  ω     28.00  54.00   1.00    1.00    --   64.00  77.00 -92.81   26
 39  ω     36.00 140.00   1.00    1.00    --   72.00  77.00-147.44  104
 40  ω     60.00 146.00   1.00    4.00    --  110.40 178.00-120.00   86
 41  ω     19.00  44.00   1.00    1.00    --   56.00  81.00-152.46   25
 42  ω      6.00  34.00   1.00    1.00    --   44.00  87.00-105.05   28
 43  ω     -4.00  21.00   1.00    1.00    --   38.94  96.00  19.65   25
 44  ω      4.00  49.00   1.00    1.00    --   38.94  77.00 150.00   45
 45  ω     19.00  45.00   1.00    1.00    --   56.00  80.00 168.20   26
 46  ω    -59.00  -8.00   1.00    1.00    --  -38.94 -57.00 150.00   51
 47  ω    -94.00 -16.00   1.00    1.00    --  -38.94 -38.00  30.00   78
 48  ω    -71.00  39.00   1.00    1.00    --  -38.94  57.00 -90.00  110
 49  ω     35.00 115.00   1.00    4.00    --  110.40-111.00-150.00   80
 50  ω     55.00 130.00   1.00    1.00    --   38.94-178.00-150.00   75
 51  ω     31.00 108.00   1.00    4.00    --  110.40 -94.00 -60.00   77
 52  ω     38.00 113.00   1.00    4.00    --  110.40-111.00  60.00   75
 53  ω   -117.00 -74.00   1.00    1.00    --  -38.94 -57.00 150.00   43
 54  ω   -117.00  -7.00   1.00    1.00    --  -38.94 -57.00 -60.00  110
 55  ω   -129.00 -57.00   1.00    1.00    --  -38.94 178.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0899192000
_diffrn_orient_matrix_UB_12      -0.0312750000
_diffrn_orient_matrix_UB_13      0.0549050000
_diffrn_orient_matrix_UB_21      -0.0248423000
_diffrn_orient_matrix_UB_22      -0.1003657000
_diffrn_orient_matrix_UB_23      -0.0691347000
_diffrn_orient_matrix_UB_31      0.1114378000
_diffrn_orient_matrix_UB_32      0.0339461000
_diffrn_orient_matrix_UB_33      -0.0335616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.705
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0381
_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)+(0.0555P)²+0.5227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8967
_reflns_number_total             10776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05725h2.cif
_cod_data_source_block           ajgi-665-23
_cod_depositor_comments
;Adding full bibliography for 1559635--1559639.cif.

 Adding full bibliography for 1559635--1559639.cif.
;
_cod_original_cell_volume        2710.90(15)
_cod_database_code               1559637
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C32 H33 N3 O2 S1'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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.a Ternary CH refined with riding coordinates:
 C5(H5), C5B(H5B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C24(H24A,H24B), C14B(H14C,H14D), C15B(H15C,
 H15D), C24B(H24C,H24D)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C18(H18), C19(H19), C22(H22), C23(H23), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38),
  C7B(H7B), C10B(H10B), C11B(H11B), C18B(H18B), C19B(H19B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B),
 C33B(H33B), C34B(H34B), C37B(H37B), C38B(H38B)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C9B(H9BA,H9BB,
 H9BC), C21B(H21D,H21E,H21F), C36B(H36D,H36E,H36F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.695
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
S1 S 0.53590(3) 0.15208(3) 0.89892(2) 0.03163(9) Uani 1 1 d . . . . .
O2 O 0.57624(12) 0.21612(8) 0.98315(7) 0.0424(3) Uani 1 1 d . . . . .
O3 O 0.41119(10) 0.14009(9) 0.85463(9) 0.0459(3) Uani 1 1 d . . . . .
N4 N 0.62929(11) 0.18797(9) 0.84831(8) 0.0292(3) Uani 1 1 d . . . . .
H4 H 0.600(2) 0.1691(16) 0.7979(14) 0.057(6) Uiso 1 1 d . . . . .
N13 N 0.96846(11) 0.24892(9) 0.86124(8) 0.0314(3) Uani 1 1 d . . . . .
N16 N 1.00754(11) 0.06930(9) 0.84612(8) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.76313(13) 0.22826(10) 0.88132(8) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.780874 0.235002 0.939724 0.032 Uiso 1 1 calc R . . . .
C6 C 0.80707(14) 0.32629(10) 0.88053(9) 0.0297(3) Uani 1 1 d . . . . .
C7 C 0.74711(15) 0.40141(11) 0.89113(9) 0.0339(3) Uani 1 1 d . . . . .
H7 H 0.661490 0.394103 0.896118 0.041 Uiso 1 1 calc R . . . .
C8 C 0.81324(18) 0.48871(12) 0.89451(11) 0.0414(4) Uani 1 1 d . . . . .
C9 C 0.7502(2) 0.57268(14) 0.90689(14) 0.0577(5) Uani 1 1 d . . . . .
H9A H 0.740620 0.599939 0.963840 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.666891 0.550890 0.870014 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.802088 0.621665 0.894830 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.93841(19) 0.49611(13) 0.88706(12) 0.0480(4) Uani 1 1 d . . . . .
H10 H 0.984056 0.555576 0.890336 0.058 Uiso 1 1 calc R . . . .
C11 C 1.00023(17) 0.42016(12) 0.87496(12) 0.0429(4) Uani 1 1 d . . . . .
H11 H 1.085638 0.426968 0.869510 0.051 Uiso 1 1 calc R . . . .
C12 C 0.93195(14) 0.33455(11) 0.87124(9) 0.0324(3) Uani 1 1 d . . . . .
C14 C 1.08360(14) 0.22401(12) 0.83856(11) 0.0372(3) Uani 1 1 d . . . . .
H14A H 1.152927 0.281808 0.861421 0.045 Uiso 1 1 calc R . . . .
H14B H 1.072410 0.196777 0.778137 0.045 Uiso 1 1 calc R . . . .
C15 C 1.11511(14) 0.15080(12) 0.87256(11) 0.0387(4) Uani 1 1 d . . . . .
H15A H 1.189149 0.127765 0.853208 0.046 Uiso 1 1 calc R . . . .
H15B H 1.137115 0.181213 0.933191 0.046 Uiso 1 1 calc R . . . .
C17 C 1.03628(13) -0.01341(11) 0.85618(9) 0.0298(3) Uani 1 1 d . . . . .
C18 C 1.14104(15) -0.04739(11) 0.82984(10) 0.0348(3) Uani 1 1 d . . . . .
H18 H 1.192971 -0.013938 0.806335 0.042 Uiso 1 1 calc R . . . .
C19 C 1.16969(15) -0.12912(12) 0.83767(10) 0.0379(3) Uani 1 1 d . . . . .
H19 H 1.242102 -0.149851 0.820224 0.046 Uiso 1 1 calc R . . . .
C20 C 1.09590(16) -0.18165(11) 0.87020(10) 0.0365(3) Uani 1 1 d . . . . .
C21 C 1.12833(19) -0.27046(12) 0.87857(12) 0.0483(4) Uani 1 1 d . . . . .
H21A H 1.220159 -0.261338 0.893557 0.072 Uiso 1 1 calc GR . . . .
H21B H 1.095640 -0.325552 0.826290 0.072 Uiso 1 1 calc GR . . . .
H21C H 1.090244 -0.282174 0.921299 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.99221(16) -0.14847(12) 0.89561(10) 0.0383(3) Uani 1 1 d . . . . .
H22 H 0.939403 -0.183270 0.917680 0.046 Uiso 1 1 calc R . . . .
C23 C 0.96295(15) -0.06551(12) 0.88979(10) 0.0356(3) Uani 1 1 d . . . . .
H23 H 0.891952 -0.044077 0.909001 0.043 Uiso 1 1 calc R . . . .
C24 C 0.89520(13) 0.09915(10) 0.87296(9) 0.0287(3) Uani 1 1 d . . . . .
H24A H 0.912590 0.129334 0.933577 0.034 Uiso 1 1 calc R . . . .
H24B H 0.825014 0.042386 0.854511 0.034 Uiso 1 1 calc R . . . .
C25 C 0.85731(13) 0.17061(10) 0.83732(9) 0.0269(3) Uani 1 1 d . . . . .
C26 C 0.80642(13) 0.12313(11) 0.74405(9) 0.0298(3) Uani 1 1 d . . . . .
C27 C 0.83339(15) 0.17145(13) 0.69336(10) 0.0367(3) Uani 1 1 d . . . . .
H27 H 0.885726 0.234025 0.716627 0.044 Uiso 1 1 calc R . . . .
C28 C 0.78454(18) 0.12900(15) 0.60941(11) 0.0469(4) Uani 1 1 d . . . . .
H28 H 0.804339 0.162560 0.575780 0.056 Uiso 1 1 calc R . . . .
C29 C 0.70767(19) 0.03868(16) 0.57454(11) 0.0539(5) Uani 1 1 d . . . . .
H29 H 0.674914 0.009703 0.517053 0.065 Uiso 1 1 calc R . . . .
C30 C 0.67862(19) -0.00940(14) 0.62387(12) 0.0510(5) Uani 1 1 d . . . . .
H30 H 0.624803 -0.071418 0.600223 0.061 Uiso 1 1 calc R . . . .
C31 C 0.72748(16) 0.03222(12) 0.70779(10) 0.0392(4) Uani 1 1 d . . . . .
H31 H 0.706780 -0.001777 0.740939 0.047 Uiso 1 1 calc R . . . .
C32 C 0.55796(14) 0.03790(11) 0.89210(9) 0.0312(3) Uani 1 1 d . . . . .
C33 C 0.62730(15) 0.02728(12) 0.95789(10) 0.0364(3) Uani 1 1 d . . . . .
H33 H 0.662332 0.081377 1.007658 0.044 Uiso 1 1 calc R . . . .
C34 C 0.64530(16) -0.06280(13) 0.95073(11) 0.0414(4) Uani 1 1 d . . . . .
H34 H 0.692677 -0.069893 0.996104 0.050 Uiso 1 1 calc R . . . .
C35 C 0.59554(17) -0.14282(12) 0.87862(12) 0.0420(4) Uani 1 1 d . . . . .
C36 C 0.6157(2) -0.24057(15) 0.87106(15) 0.0596(5) Uani 1 1 d . . . . .
H36A H 0.658990 -0.236850 0.924282 0.089 Uiso 1 1 calc GR . . . .
H36B H 0.667410 -0.262747 0.830454 0.089 Uiso 1 1 calc GR . . . .
H36C H 0.533991 -0.285697 0.853526 0.089 Uiso 1 1 calc GR . . . .
C37 C 0.52647(18) -0.13055(13) 0.81327(12) 0.0465(4) Uani 1 1 d . . . . .
H37 H 0.492210 -0.184535 0.763307 0.056 Uiso 1 1 calc R . . . .
C38 C 0.50645(16) -0.04132(12) 0.81935(11) 0.0411(4) Uani 1 1 d . . . . .
H38 H 0.458032 -0.034303 0.774282 0.049 Uiso 1 1 calc R . . . .
S1B S 0.97983(3) 0.64664(3) 0.40909(3) 0.03648(10) Uani 1 1 d . . . . .
O2B O 1.00676(12) 0.71680(8) 0.49114(8) 0.0515(3) Uani 1 1 d . . . . .
O3B O 1.07773(11) 0.62792(10) 0.36465(10) 0.0542(4) Uani 1 1 d . . . . .
N4B N 0.87984(12) 0.67976(9) 0.35475(9) 0.0320(3) Uani 1 1 d . . . . .
H4B H 0.8769(18) 0.6548(14) 0.3066(12) 0.038 Uiso 1 1 d R . . . .
N13B N 0.57409(11) 0.74540(9) 0.35554(8) 0.0294(3) Uani 1 1 d . . . . .
N16B N 0.44824(12) 0.56854(10) 0.34266(9) 0.0353(3) Uani 1 1 d . . . . .
C5B C 0.77897(13) 0.72410(10) 0.38525(9) 0.0273(3) Uani 1 1 d . . . . .
H5B H 0.788778 0.735045 0.444536 0.033 Uiso 1 1 calc R . . . .
C6B C 0.77929(14) 0.81938(10) 0.37757(8) 0.0281(3) Uani 1 1 d . . . . .
C7B C 0.87769(14) 0.89073(10) 0.38576(9) 0.0311(3) Uani 1 1 d . . . . .
H7B H 0.962101 0.883943 0.397851 0.037 Uiso 1 1 calc R . . . .
C8B C 0.85348(16) 0.97434(11) 0.37622(9) 0.0343(3) Uani 1 1 d . . . . .
C9B C 0.96136(18) 1.05111(12) 0.38170(11) 0.0448(4) Uani 1 1 d . . . . .
H9BA H 1.025936 1.066281 0.431025 0.067 Uiso 1 1 calc GR . . . .
H9BB H 0.930457 1.108823 0.384521 0.067 Uiso 1 1 calc GR . . . .
H9BC H 0.997929 1.028195 0.333126 0.067 Uiso 1 1 calc GR . . . .
C10B C 0.72861(16) 0.98173(11) 0.36025(9) 0.0363(3) Uani 1 1 d . . . . .
H10B H 0.711289 1.038081 0.354262 0.044 Uiso 1 1 calc R . . . .
C11B C 0.62719(15) 0.90973(11) 0.35261(9) 0.0340(3) Uani 1 1 d . . . . .
H11B H 0.542632 0.916884 0.342202 0.041 Uiso 1 1 calc R . . . .
C12B C 0.65420(14) 0.82756(10) 0.36072(8) 0.0279(3) Uani 1 1 d . . . . .
C14B C 0.43891(14) 0.71984(12) 0.32641(10) 0.0358(3) Uani 1 1 d . . . . .
H14C H 0.417765 0.690296 0.265742 0.043 Uiso 1 1 calc R . . . .
H14D H 0.403104 0.777840 0.344677 0.043 Uiso 1 1 calc R . . . .
C15B C 0.38424(15) 0.64946(13) 0.36073(12) 0.0408(4) Uani 1 1 d . . . . .
H15C H 0.394419 0.682404 0.420795 0.049 Uiso 1 1 calc R . . . .
H15D H 0.292937 0.625212 0.336281 0.049 Uiso 1 1 calc R . . . .
C17B C 0.38424(14) 0.48313(11) 0.34478(9) 0.0329(3) Uani 1 1 d . . . . .
C18B C 0.25751(15) 0.44495(12) 0.30358(10) 0.0377(3) Uani 1 1 d . . . . .
H18B H 0.215130 0.478489 0.276474 0.045 Uiso 1 1 calc R . . . .
C19B C 0.19376(15) 0.35937(12) 0.30197(10) 0.0407(4) Uani 1 1 d . . . . .
H19B H 0.108035 0.335500 0.273755 0.049 Uiso 1 1 calc R . . . .
C20B C 0.25088(16) 0.30696(12) 0.34028(10) 0.0401(4) Uani 1 1 d . . . . .
C21B C 0.1785(2) 0.21438(14) 0.33892(14) 0.0572(5) Uani 1 1 d . . . . .
H21D H 0.101081 0.225206 0.358778 0.086 Uiso 1 1 calc GR . . . .
H21E H 0.230698 0.192004 0.374382 0.086 Uiso 1 1 calc GR . . . .
H21F H 0.156842 0.165848 0.282703 0.086 Uiso 1 1 calc GR . . . .
C22B C 0.37624(17) 0.34461(13) 0.38063(11) 0.0407(4) Uani 1 1 d . . . . .
H22B H 0.418407 0.310162 0.406856 0.049 Uiso 1 1 calc R . . . .
C23B C 0.44193(15) 0.43111(12) 0.38386(10) 0.0378(3) Uani 1 1 d . . . . .
H23B H 0.527164 0.455205 0.413019 0.045 Uiso 1 1 calc R . . . .
C24B C 0.58320(14) 0.60078(11) 0.37842(10) 0.0331(3) Uani 1 1 d . . . . .
H24C H 0.623367 0.544908 0.367681 0.040 Uiso 1 1 calc R . . . .
H24D H 0.597110 0.635933 0.438498 0.040 Uiso 1 1 calc R . . . .
C25B C 0.64109(13) 0.66643(10) 0.33984(9) 0.0269(3) Uani 1 1 d . . . . .
C26B C 0.63410(13) 0.61146(10) 0.24801(9) 0.0292(3) Uani 1 1 d . . . . .
C27B C 0.61695(14) 0.65615(11) 0.19288(9) 0.0330(3) Uani 1 1 d . . . . .
H27B H 0.607845 0.720826 0.212406 0.040 Uiso 1 1 calc R . . . .
C28B C 0.61299(16) 0.60771(14) 0.11019(10) 0.0421(4) Uani 1 1 d . . . . .
H28B H 0.600266 0.639159 0.073631 0.051 Uiso 1 1 calc R . . . .
C29B C 0.62743(17) 0.51410(15) 0.08068(11) 0.0493(4) Uani 1 1 d . . . . .
H29B H 0.624566 0.481064 0.023971 0.059 Uiso 1 1 calc R . . . .
C30B C 0.64603(18) 0.46879(13) 0.13396(13) 0.0518(5) Uani 1 1 d . . . . .
H30B H 0.656666 0.404495 0.113958 0.062 Uiso 1 1 calc R . . . .
C31B C 0.64930(16) 0.51686(12) 0.21692(11) 0.0410(4) Uani 1 1 d . . . . .
H31B H 0.662072 0.484836 0.253021 0.049 Uiso 1 1 calc R . . . .
C32B C 0.90481(14) 0.53763(11) 0.41058(9) 0.0319(3) Uani 1 1 d . . . . .
C33B C 0.85124(16) 0.53638(12) 0.47552(10) 0.0380(3) Uani 1 1 d . . . . .
H33B H 0.855870 0.594476 0.520678 0.046 Uiso 1 1 calc R . . . .
C34B C 0.79067(16) 0.44972(13) 0.47430(11) 0.0413(4) Uani 1 1 d . . . . .
H34B H 0.753562 0.448994 0.518943 0.050 Uiso 1 1 calc R . . . .
C35B C 0.78318(15) 0.36418(12) 0.40928(10) 0.0382(3) Uani 1 1 d . . . . .
C36B C 0.71790(19) 0.26982(15) 0.40816(14) 0.0535(5) Uani 1 1 d . . . . .
H36D H 0.745060 0.266749 0.461547 0.080 Uiso 1 1 calc GR . . . .
H36E H 0.739832 0.217081 0.365318 0.080 Uiso 1 1 calc GR . . . .
H36F H 0.626379 0.264295 0.396894 0.080 Uiso 1 1 calc GR . . . .
C37B C 0.8401(2) 0.36705(12) 0.34558(11) 0.0488(4) Uani 1 1 d . . . . .
H37B H 0.837671 0.308873 0.301092 0.059 Uiso 1 1 calc R . . . .
C38B C 0.90034(19) 0.45288(12) 0.34557(11) 0.0444(4) Uani 1 1 d . . . . .
H38B H 0.938364 0.453685 0.301285 0.053 Uiso 1 1 calc R . . . .
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
-5 -2 4 0.0720
5 -3 4 0.1401
4 2 -5 0.0902
-1 1 -1 0.1451
0 -1 -1 0.0230
0 1 1 0.0230
0 1 -1 0.1696
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
O2 S1 O3 120.77(8) . . ?
O2 S1 N4 107.55(7) . . ?
O2 S1 C32 107.55(7) . . ?
O3 S1 N4 105.18(7) . . ?
O3 S1 C32 107.68(8) . . ?
N4 S1 C32 107.47(7) . . ?
S1 N4 H4 114.8(16) . . ?
C5 N4 S1 123.01(10) . . ?
C5 N4 H4 120.5(16) . . ?
C12 N13 C14 126.33(13) . . ?
C12 N13 C25 110.41(12) . . ?
C14 N13 C25 117.61(12) . . ?
C17 N16 C15 115.00(12) . . ?
C17 N16 C24 116.79(12) . . ?
C24 N16 C15 111.94(12) . . ?
N4 C5 H5 107.5 . . ?
N4 C5 C6 114.21(12) . . ?
N4 C5 C25 117.30(12) . . ?
C6 C5 H5 107.5 . . ?
C6 C5 C25 102.23(11) . . ?
C25 C5 H5 107.5 . . ?
C7 C6 C5 130.80(14) . . ?
C7 C6 C12 121.33(14) . . ?
C12 C6 C5 107.78(12) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.52(15) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.66(17) . . ?
C10 C8 C7 118.21(15) . . ?
C10 C8 C9 121.13(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 118.5 . . ?
C8 C10 C11 123.07(16) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.31(16) . . ?
C12 C11 H11 121.3 . . ?
N13 C12 C6 109.44(13) . . ?
N13 C12 C11 130.00(15) . . ?
C11 C12 C6 120.53(14) . . ?
N13 C14 H14A 110.1 . . ?
N13 C14 H14B 110.1 . . ?
N13 C14 C15 108.00(13) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
N16 C15 C14 110.57(13) . . ?
N16 C15 H15A 109.5 . . ?
N16 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C18 C17 N16 119.75(14) . . ?
C23 C17 N16 123.01(13) . . ?
C23 C17 C18 117.22(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.79(15) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.02(15) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 121.49(16) . . ?
C22 C20 C19 117.13(15) . . ?
C22 C20 C21 121.38(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22 119.1 . . ?
C20 C22 C23 121.86(16) . . ?
C23 C22 H22 119.1 . . ?
C17 C23 H23 119.5 . . ?
C22 C23 C17 120.96(15) . . ?
C22 C23 H23 119.5 . . ?
N16 C24 H24A 109.7 . . ?
N16 C24 H24B 109.7 . . ?
N16 C24 C25 110.00(11) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
N13 C25 C5 99.77(11) . . ?
N13 C25 C24 106.91(11) . . ?
N13 C25 C26 112.84(12) . . ?
C24 C25 C5 113.52(11) . . ?
C24 C25 C26 112.25(12) . . ?
C26 C25 C5 110.90(11) . . ?
C27 C26 C25 121.11(14) . . ?
C31 C26 C25 120.98(14) . . ?
C31 C26 C27 117.85(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.78(17) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.54(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.41(17) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.49(19) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.92(17) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 S1 120.50(12) . . ?
C33 C32 C38 120.21(15) . . ?
C38 C32 S1 119.29(12) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.55(16) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.32(16) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 121.11(18) . . ?
C34 C35 C37 118.20(16) . . ?
C37 C35 C36 120.69(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 119.3 . . ?
C38 C37 C35 121.41(17) . . ?
C38 C37 H37 119.3 . . ?
C32 C38 H38 120.3 . . ?
C37 C38 C32 119.30(16) . . ?
C37 C38 H38 120.3 . . ?
O2B S1B N4B 107.02(7) . . ?
O2B S1B C32B 107.28(8) . . ?
O3B S1B O2B 120.89(9) . . ?
O3B S1B N4B 105.19(8) . . ?
O3B S1B C32B 107.88(7) . . ?
N4B S1B C32B 108.03(7) . . ?
S1B N4B H4B 113.0(14) . . ?
C5B N4B S1B 123.26(11) . . ?
C5B N4B H4B 121.1(14) . . ?
C12B N13B C14B 126.12(12) . . ?
C12B N13B C25B 109.72(11) . . ?
C14B N13B C25B 117.04(12) . . ?
C17B N16B C15B 117.39(12) . . ?
C17B N16B C24B 118.23(12) . . ?
C24B N16B C15B 111.54(13) . . ?
N4B C5B H5B 108.3 . . ?
N4B C5B C6B 113.41(12) . . ?
N4B C5B C25B 116.03(12) . . ?
C6B C5B H5B 108.3 . . ?
C6B C5B C25B 102.16(11) . . ?
C25B C5B H5B 108.3 . . ?
C7B C6B C5B 130.45(13) . . ?
C7B C6B C12B 121.53(13) . . ?
C12B C6B C5B 108.01(12) . . ?
C6B C7B H7B 120.1 . . ?
C6B C7B C8B 119.82(14) . . ?
C8B C7B H7B 120.1 . . ?
C7B C8B C9B 119.91(15) . . ?
C10B C8B C7B 117.92(15) . . ?
C10B C8B C9B 122.16(14) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10B 118.6 . . ?
C8B C10B C11B 122.80(14) . . ?
C11B C10B H10B 118.6 . . ?
C10B C11B H11B 121.1 . . ?
C12B C11B C10B 117.81(14) . . ?
C12B C11B H11B 121.1 . . ?
N13B C12B C6B 109.52(12) . . ?
C11B C12B N13B 130.38(14) . . ?
C11B C12B C6B 120.10(14) . . ?
N13B C14B H14C 110.0 . . ?
N13B C14B H14D 110.0 . . ?
N13B C14B C15B 108.37(13) . . ?
H14C C14B H14D 108.4 . . ?
C15B C14B H14C 110.0 . . ?
C15B C14B H14D 110.0 . . ?
N16B C15B C14B 110.47(13) . . ?
N16B C15B H15C 109.6 . . ?
N16B C15B H15D 109.6 . . ?
C14B C15B H15C 109.6 . . ?
C14B C15B H15D 109.6 . . ?
H15C C15B H15D 108.1 . . ?
C18B C17B N16B 119.60(14) . . ?
C23B C17B N16B 123.13(14) . . ?
C23B C17B C18B 117.23(15) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B C17B 120.88(15) . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B H19B 118.9 . . ?
C18B C19B C20B 122.16(16) . . ?
C20B C19B H19B 118.9 . . ?
C19B C20B C21B 121.19(17) . . ?
C22B C20B C19B 116.85(16) . . ?
C22B C20B C21B 121.95(17) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22B 119.0 . . ?
C20B C22B C23B 122.02(16) . . ?
C23B C22B H22B 119.0 . . ?
C17B C23B H23B 119.6 . . ?
C22B C23B C17B 120.84(15) . . ?
C22B C23B H23B 119.6 . . ?
N16B C24B H24C 110.0 . . ?
N16B C24B H24D 110.0 . . ?
N16B C24B C25B 108.48(12) . . ?
H24C C24B H24D 108.4 . . ?
C25B C24B H24C 110.0 . . ?
C25B C24B H24D 110.0 . . ?
N13B C25B C5B 100.22(11) . . ?
N13B C25B C24B 106.97(11) . . ?
N13B C25B C26B 112.54(11) . . ?
C24B C25B C5B 114.14(11) . . ?
C24B C25B C26B 111.50(12) . . ?
C26B C25B C5B 110.95(11) . . ?
C27B C26B C25B 120.73(13) . . ?
C31B C26B C25B 121.69(14) . . ?
C31B C26B C27B 117.53(15) . . ?
C26B C27B H27B 119.4 . . ?
C28B C27B C26B 121.13(15) . . ?
C28B C27B H27B 119.4 . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B C27B 120.39(17) . . ?
C29B C28B H28B 119.8 . . ?
C28B C29B H29B 120.2 . . ?
C30B C29B C28B 119.62(16) . . ?
C30B C29B H29B 120.2 . . ?
C29B C30B H30B 119.9 . . ?
C29B C30B C31B 120.24(17) . . ?
C31B C30B H30B 119.9 . . ?
C26B C31B H31B 119.5 . . ?
C30B C31B C26B 121.09(17) . . ?
C30B C31B H31B 119.5 . . ?
C33B C32B S1B 120.70(12) . . ?
C33B C32B C38B 120.31(16) . . ?
C38B C32B S1B 118.99(13) . . ?
C32B C33B H33B 120.3 . . ?
C32B C33B C34B 119.45(15) . . ?
C34B C33B H33B 120.3 . . ?
C33B C34B H34B 119.4 . . ?
C35B C34B C33B 121.26(16) . . ?
C35B C34B H34B 119.4 . . ?
C34B C35B C36B 121.27(17) . . ?
C34B C35B C37B 118.22(16) . . ?
C37B C35B C36B 120.49(17) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37B 119.4 . . ?
C38B C37B C35B 121.29(16) . . ?
C38B C37B H37B 119.4 . . ?
C32B C38B H38B 120.3 . . ?
C37B C38B C32B 119.45(16) . . ?
C37B C38B H38B 120.3 . . ?
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
S1 O2 1.4295(13) . ?
S1 O3 1.4301(12) . ?
S1 N4 1.6224(13) . ?
S1 C32 1.7642(15) . ?
N4 H4 0.84(2) . ?
N4 C5 1.4514(18) . ?
N13 C12 1.3852(19) . ?
N13 C14 1.4427(19) . ?
N13 C25 1.4686(18) . ?
N16 C15 1.468(2) . ?
N16 C17 1.4159(18) . ?
N16 C24 1.4608(17) . ?
C5 H5 1.0000 . ?
C5 C6 1.514(2) . ?
C5 C25 1.5700(18) . ?
C6 C7 1.376(2) . ?
C6 C12 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(2) . ?
C8 C9 1.511(2) . ?
C8 C10 1.390(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.402(2) . ?
C17 C23 1.394(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 C21 1.508(2) . ?
C20 C22 1.382(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5308(18) . ?
C25 C26 1.5379(19) . ?
C26 C27 1.399(2) . ?
C26 C31 1.393(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 C38 1.390(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 C36 1.507(2) . ?
C35 C37 1.389(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.384(2) . ?
C38 H38 0.9500 . ?
S1B O2B 1.4284(14) . ?
S1B O3B 1.4274(13) . ?
S1B N4B 1.6201(13) . ?
S1B C32B 1.7608(16) . ?
N4B H4B 0.80(2) . ?
N4B C5B 1.4522(18) . ?
N13B C12B 1.3896(19) . ?
N13B C14B 1.4437(18) . ?
N13B C25B 1.4690(17) . ?
N16B C15B 1.472(2) . ?
N16B C17B 1.407(2) . ?
N16B C24B 1.4597(19) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.5146(19) . ?
C5B C25B 1.5697(19) . ?
C6B C7B 1.368(2) . ?
C6B C12B 1.396(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.409(2) . ?
C8B C9B 1.505(2) . ?
C8B C10B 1.389(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.399(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.387(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.514(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C17B C18B 1.405(2) . ?
C17B C23B 1.397(2) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.380(2) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.390(3) . ?
C20B C21B 1.510(2) . ?
C20B C22B 1.388(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.389(2) . ?
C23B H23B 0.9500 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.527(2) . ?
C25B C26B 1.537(2) . ?
C26B C27B 1.398(2) . ?
C26B C31B 1.397(2) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.386(2) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.380(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.378(3) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.391(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.380(2) . ?
C32B C38B 1.384(2) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.385(2) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.384(2) . ?
C35B C36B 1.507(2) . ?
C35B C37B 1.387(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37B 0.9500 . ?
C37B C38B 1.382(2) . ?
C38B H38B 0.9500 . ?
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
-4.9942 -1.9976 4.0015 -0.1669 0.0479 -0.7587
4.9958 -2.9996 3.9907 0.7621 -0.0989 0.3210
3.9950 1.9982 -4.9995 0.0222 0.0458 0.6808
-0.9992 0.9996 -0.9979 -0.1759 -0.0065 -0.0439
-0.0002 -0.9988 -0.9992 -0.0236 0.1693 -0.0004
0.0002 0.9988 0.9992 0.0236 -0.1693 0.0004
-0.0002 0.9993 -0.9990 -0.0861 -0.0312 0.0674
