data_20181127-1
_audit_creation_date               2018-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H24 N2 O3 S'
_chemical_formula_sum              'C27 H24 N2 O3 S'
_chemical_formula_weight           456.54
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.1662(2)
_cell_length_b                     11.1972(2)
_cell_length_c                     13.2680(2)
_cell_angle_alpha                  109.332(2)
_cell_angle_beta                   95.5050(10)
_cell_angle_gamma                  113.013(2)
_cell_volume                       1142.22(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      20967
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        73.5520
_cell_measurement_theta_min        3.6610
_shelx_estimated_absorpt_T_max     0.863
_shelx_estimated_absorpt_T_min     0.659
_exptl_absorpt_coefficient_mu      1.518
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.15759
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.327
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               480
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0214
_diffrn_reflns_av_unetI/netI       0.0115
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.972
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              25382
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.909
_diffrn_reflns_theta_min           3.656
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -33.00  30.00   0.50    0.50    --    0.00 -82.00-150.00  126
  2  ω      6.00  50.00   0.50    0.50    --   32.00  71.00-129.67   88
  3  ω     70.00 118.00   0.50    0.50    --   32.00  71.00-129.67   96
  4  ω      4.00  57.00   0.50    0.50    --   40.00 -44.00 -59.79  106
  5  ω    -45.00  -2.00   0.50    0.50    --   40.00 -44.00 -59.79   86
  6  ω     17.00  47.00   0.50    0.50    --   44.00  72.00 -65.75   60
  7  ω     67.00  95.00   0.50    0.50    --   44.00  72.00 -65.75   56
  8  ω     32.00  58.00   0.50    0.50    --   52.00  74.00  52.18   52
  9  ω     31.00  56.00   0.50    0.50    --   52.00  74.00 -44.64   50
 10  ω     28.00  54.00   0.50    0.50    --   52.00  73.00  22.69   52
 11  ω     29.00  59.00   0.50    0.50    --   56.00  72.00 103.19   60
 12  ω     29.00  54.00   0.50    0.50    --   56.00  72.00 -80.34   50
 13  ω    113.00 140.00   0.50    0.50    --   56.00  72.00 -80.34   54
 14  ω     32.00  73.00   0.50    0.50    --   60.00  74.00 131.10   82
 15  ω     37.00  66.00   0.50    0.50    --   64.00  73.00-133.68   58
 16  ω     36.00  66.00   0.50    0.50    --   64.00  74.00 171.35   60
 17  ω     93.00 118.00   0.50    0.50    --   64.00  74.00 171.35   50
 18  ω     36.00  67.00   0.50    0.50    --   64.00  75.00 -29.40   62
 19  ω     86.00 115.00   0.50    0.50    --   68.00  75.00  69.42   58
 20  ω     40.00  68.00   0.50    0.50    --   68.00  75.00  69.42   56
 21  ω    132.00 157.00   0.50    0.50    --   68.00  75.00  69.42   50
 22  ω     45.00  72.00   0.50    0.50    --   72.00  71.00  27.13   54
 23  ω    118.00 160.00   0.50    0.50    --   72.00  75.00 -15.01   84
 24  ω     45.00  71.00   0.50    0.50    --   72.00  75.00 -15.01   52
 25  ω     49.00  75.00   0.50    0.50    --   72.00  69.00  48.78   52
 26  ω     49.00  85.00   0.50    0.50    --   76.00  71.00-153.42   72
 27  ω     51.00  79.00   0.50    0.50    --   76.00  69.00 -58.97   56
 28  ω    108.00 165.00   0.50    0.50    --   76.00  74.00 -93.20  114
 29  ω     49.00  75.00   0.50    0.50    --   76.00  74.00 -93.20   52
 30  ω     48.00  74.00   0.50    0.50    --   76.00  74.00-179.14   52
 31  ω    123.00 151.00   0.50    0.50    --   76.00  74.00-179.14   56
 32  ω     84.00 115.00   0.50    0.50    --   76.00  74.00-179.14   62
 33  ω    124.00 152.00   0.50    0.50    --   80.00  68.00 -49.62   56
 34  ω     61.00  97.00   0.50    0.50    --   80.00  68.00 -49.62   72
 35  ω    105.00 152.00   0.50    0.50    --   80.00  66.00 123.07   94
 36  ω     55.00 100.00   0.50    0.50    --   80.00  66.00 123.07   90
 37  ω     59.00 108.00   0.50    0.50    --   84.00  68.00 145.18   98
 38  ω     92.00 117.00   0.50    0.50    --   94.60 -77.00  60.00   50
 39  ω     52.00  78.00   0.50    0.50    --   94.60 -82.00  90.00   52
 40  ω      6.00  71.00   0.50    0.50    --   94.60 -77.00  60.00  130
 41  ω      5.00 101.00   0.50    0.50    --   94.60 -61.00 -60.00  192
 42  ω    131.00 182.00   0.50    0.50    --   94.60  61.00-120.00  102
 43  ω     73.00 123.00   0.50    0.50    --   94.60  61.00-120.00  100
 44  ω     27.00 124.00   0.50    0.50    --   94.60 -82.00 -60.00  194
 45  ω     69.00 183.00   0.50    0.50    --   94.60  67.00 -11.16  228
 46  ω    133.00 176.00   0.50    0.50    --   94.60  61.00 -90.00   86
 47  ω     67.00 173.00   0.50    0.50    --   94.60  73.00-149.92  212
 48  ω     72.00 116.00   0.50    0.50    --   94.60  61.00 -90.00   88
 49  ω     71.00 152.00   0.50    0.50    --   94.60  61.00  90.00  162
 50  ω    146.00 172.00   0.50    0.50    --   94.60  61.00  30.00   52
 51  ω     73.00 124.00   0.50    0.50    --   94.60  61.00  30.00  102
 52  ω     85.00 119.00   0.50    0.50    --   94.60 -82.00  30.00   68
 53  ω      5.00  77.00   0.50    0.50    --   94.60 -82.00-120.00  144
 54  ω    101.00 126.00   0.50    0.50    --   94.60 -82.00-120.00   50
 55  ω      6.00  42.00   0.50    0.50    --   94.60 -82.00  30.00   72
 56  ω     74.00 155.00   0.50    0.50    --   94.60  61.00  60.00  162
 57  ω     87.00 128.00   0.50    0.50    --   94.60  82.00 -90.00   82
 58  ω    157.00 183.00   0.50    0.50    --   94.60  82.00 -90.00   52
 59  ω    120.00 164.00   0.50    0.50    --   94.60  30.00 150.00   88
 60  ω     82.00 107.00   0.50    0.50    --   94.60  30.00 150.00   50
 61  ω     94.00 125.00   0.50    0.50    --   94.60 -82.00  90.00   62
 62  ω     72.00 140.00   0.50    0.50    --   94.60  61.00-180.00  136
 63  ω     72.00 168.00   0.50    0.50    --   94.60  61.00 -30.00  192
 64  ω     45.00 111.00   0.50    0.50    --   94.60 -82.00-150.00  132
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1881243000
_diffrn_orient_matrix_UB_12        0.0753954000
_diffrn_orient_matrix_UB_13        0.0220309000
_diffrn_orient_matrix_UB_21        -0.0146314000
_diffrn_orient_matrix_UB_22        -0.0797420000
_diffrn_orient_matrix_UB_23        -0.1228626000
_diffrn_orient_matrix_UB_31        -0.0120578000
_diffrn_orient_matrix_UB_32        0.1208925000
_diffrn_orient_matrix_UB_33        -0.0255606000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4405
_reflns_number_total               4498
_reflns_odcompleteness_completeness  99.58
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.28b (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)'
_refine_diff_density_max           0.238
_refine_diff_density_min           -0.504
_refine_diff_density_rms           0.052
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       303
_refine_ls_number_reflns           4498
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0356
_refine_ls_R_factor_gt             0.0352
_refine_ls_restrained_S_all        1.044
_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)+(0.0430P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0897
_refine_ls_wR_factor_ref           0.0900
_refine_special_details            ?
_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.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00D(H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00P)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 S01 S 0.56665(4) 0.32334(3) 0.46925(2) 0.01902(10) Uani 1 1 d . . . . .
 O002 O 0.66149(12) 0.47439(10) 0.50837(8) 0.0236(2) Uani 1 1 d . . . . .
 O003 O 0.26020(11) 0.13634(10) 0.12368(8) 0.0226(2) Uani 1 1 d . . . . .
 O004 O 0.46829(12) 0.26781(11) 0.53595(8) 0.0258(2) Uani 1 1 d . . . . .
 N005 N 0.50779(13) 0.29928(11) 0.26892(9) 0.0169(2) Uani 1 1 d . . . . .
 N006 N 0.43342(14) 0.25355(12) 0.34743(9) 0.0192(2) Uani 1 1 d . . . . .
 C007 C 0.32315(16) 0.38535(14) 0.20401(11) 0.0189(3) Uani 1 1 d . . . . .
 C008 C 0.69978(16) 0.24678(14) 0.43900(11) 0.0198(3) Uani 1 1 d . . . . .
 C009 C 0.63430(16) 0.51145(13) 0.22894(11) 0.0184(3) Uani 1 1 d . . . . .
 C00A C 0.49408(16) 0.42709(13) 0.26753(11) 0.0177(3) Uani 1 1 d . . . . .
 H00A H 0.508080 0.487155 0.344310 0.021 Uiso 1 1 calc R . . . .
 C00B C 0.21598(16) 0.24393(14) 0.13736(11) 0.0204(3) Uani 1 1 d . . . . .
 C00C C 0.45947(16) 0.05641(14) 0.15544(10) 0.0190(3) Uani 1 1 d . . . . .
 C00D C 0.43442(15) 0.18297(14) 0.15996(11) 0.0183(3) Uani 1 1 d . . . . .
 H00D H 0.486682 0.216764 0.107216 0.022 Uiso 1 1 calc R . . . .
 C00E C 0.84628(16) 0.32124(15) 0.41763(12) 0.0239(3) Uani 1 1 d . . . . .
 H00E H 0.873257 0.410597 0.418038 0.029 Uiso 1 1 calc R . . . .
 C00F C 0.61894(17) 0.50005(15) 0.12070(12) 0.0226(3) Uani 1 1 d . . . . .
 H00F H 0.519068 0.438505 0.068180 0.027 Uiso 1 1 calc R . . . .
 C00G C 0.78552(17) 0.60395(14) 0.30640(12) 0.0228(3) Uani 1 1 d . . . . .
 H00G H 0.797446 0.611538 0.378979 0.027 Uiso 1 1 calc R . . . .
 C00H C 0.65700(18) 0.11261(15) 0.43754(12) 0.0250(3) Uani 1 1 d . . . . .
 H00H H 0.557668 0.062926 0.450455 0.030 Uiso 1 1 calc R . . . .
 C00I C 0.26554(17) 0.48650(15) 0.21620(11) 0.0225(3) Uani 1 1 d . . . . .
 H00I H 0.335157 0.581281 0.260597 0.027 Uiso 1 1 calc R . . . .
 C00J C 0.05502(17) 0.20393(15) 0.08367(12) 0.0258(3) Uani 1 1 d . . . . .
 H00J H -0.015481 0.109265 0.039544 0.031 Uiso 1 1 calc R . . . .
 C00K C 0.60713(18) 0.05556(16) 0.14072(12) 0.0257(3) Uani 1 1 d . . . . .
 H00K H 0.687888 0.132417 0.133748 0.031 Uiso 1 1 calc R . . . .
 C00L C 0.00196(17) 0.30614(16) 0.09679(13) 0.0272(3) Uani 1 1 d . . . . .
 H00L H -0.104770 0.280169 0.060893 0.033 Uiso 1 1 calc R . . . .
 C00M C 0.95117(17) 0.26023(16) 0.39576(14) 0.0300(3) Uani 1 1 d . . . . .
 H00M H 1.048977 0.308874 0.380698 0.036 Uiso 1 1 calc R . . . .
 C00N C 0.75262(18) 0.58047(16) 0.09014(13) 0.0272(3) Uani 1 1 d . . . . .
 H00N H 0.741842 0.571650 0.017281 0.033 Uiso 1 1 calc R . . . .
 C00O C 0.76452(19) 0.05398(16) 0.41654(13) 0.0280(3) Uani 1 1 d . . . . .
 H00O H 0.737332 -0.035361 0.416222 0.034 Uiso 1 1 calc R . . . .
 C00P C 0.91249(18) 0.12668(16) 0.39593(13) 0.0298(3) Uani 1 1 d . . . . .
 C00Q C 0.90071(18) 0.67300(16) 0.16796(14) 0.0280(3) Uani 1 1 d . . . . .
 H00Q H 0.989090 0.727720 0.147824 0.034 Uiso 1 1 calc R . . . .
 C00R C 0.91769(17) 0.68438(15) 0.27658(13) 0.0271(3) Uani 1 1 d . . . . .
 H00R H 1.017698 0.745939 0.328943 0.033 Uiso 1 1 calc R . . . .
 C00S C 0.10639(18) 0.44791(16) 0.16323(13) 0.0266(3) Uani 1 1 d . . . . .
 H00S H 0.069543 0.516309 0.172000 0.032 Uiso 1 1 calc R . . . .
 C00T C 0.6351(2) -0.05898(18) 0.13633(12) 0.0313(3) Uani 1 1 d . . . . .
 H00T H 0.734513 -0.058485 0.126690 0.038 Uiso 1 1 calc R . . . .
 C00U C 0.5156(2) -0.17377(16) 0.14626(13) 0.0334(4) Uani 1 1 d . . . . .
 H00U H 0.534120 -0.250737 0.143083 0.040 Uiso 1 1 calc R . . . .
 C00V C 0.34014(18) -0.05889(16) 0.16550(15) 0.0331(4) Uani 1 1 d . . . . .
 H00V H 0.240722 -0.059660 0.175336 0.040 Uiso 1 1 calc R . . . .
 C00W C 0.3689(2) -0.17370(17) 0.16091(17) 0.0407(4) Uani 1 1 d . . . . .
 H00W H 0.288392 -0.250820 0.167769 0.049 Uiso 1 1 calc R . . . .
 C00X C 1.0289(2) 0.06277(19) 0.3725(2) 0.0479(5) Uani 1 1 d . . . . .
 H00B H 1.048902 0.057213 0.301804 0.072 Uiso 1 1 calc GR . . . .
 H00C H 0.981578 -0.030635 0.371987 0.072 Uiso 1 1 calc GR . . . .
 H00P H 1.130630 0.120926 0.428915 0.072 Uiso 1 1 calc GR . . . .
 H006 H 0.346(2) 0.263(2) 0.3560(16) 0.035(5) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 S01 O002 1.4382(10) . ?
 S01 O004 1.4359(10) . ?
 S01 N006 1.6593(11) . ?
 S01 C008 1.7518(14) . ?
 O003 C00B 1.3783(16) . ?
 O003 C00D 1.4452(15) . ?
 N005 N006 1.4244(15) . ?
 N005 C00A 1.4906(16) . ?
 N005 C00D 1.4562(16) . ?
 N006 H006 0.86(2) . ?
 C007 C00A 1.5155(18) . ?
 C007 C00B 1.3945(19) . ?
 C007 C00I 1.3966(19) . ?
 C008 C00E 1.3904(19) . ?
 C008 C00H 1.3891(19) . ?
 C009 C00A 1.5178(18) . ?
 C009 C00F 1.3872(19) . ?
 C009 C00G 1.3963(19) . ?
 C00A H00A 0.9800 . ?
 C00B C00J 1.3984(19) . ?
 C00C C00D 1.5051(18) . ?
 C00C C00K 1.389(2) . ?
 C00C C00V 1.385(2) . ?
 C00D H00D 0.9800 . ?
 C00E H00E 0.9300 . ?
 C00E C00M 1.382(2) . ?
 C00F H00F 0.9300 . ?
 C00F C00N 1.397(2) . ?
 C00G H00G 0.9300 . ?
 C00G C00R 1.382(2) . ?
 C00H H00H 0.9300 . ?
 C00H C00O 1.385(2) . ?
 C00I H00I 0.9300 . ?
 C00I C00S 1.385(2) . ?
 C00J H00J 0.9300 . ?
 C00J C00L 1.377(2) . ?
 C00K H00K 0.9300 . ?
 C00K C00T 1.388(2) . ?
 C00L H00L 0.9300 . ?
 C00L C00S 1.392(2) . ?
 C00M H00M 0.9300 . ?
 C00M C00P 1.396(2) . ?
 C00N H00N 0.9300 . ?
 C00N C00Q 1.380(2) . ?
 C00O H00O 0.9300 . ?
 C00O C00P 1.390(2) . ?
 C00P C00X 1.504(2) . ?
 C00Q H00Q 0.9300 . ?
 C00Q C00R 1.392(2) . ?
 C00R H00R 0.9300 . ?
 C00S H00S 0.9300 . ?
 C00T H00T 0.9300 . ?
 C00T C00U 1.382(2) . ?
 C00U H00U 0.9300 . ?
 C00U C00W 1.378(2) . ?
 C00V H00V 0.9300 . ?
 C00V C00W 1.393(2) . ?
 C00W H00W 0.9300 . ?
 C00X H00B 0.9600 . ?
 C00X H00C 0.9600 . ?
 C00X H00P 0.9600 . ?

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
 O002 S01 N006 112.53(6) . . ?
 O002 S01 C008 107.76(6) . . ?
 O004 S01 O002 118.52(6) . . ?
 O004 S01 N006 103.48(6) . . ?
 O004 S01 C008 110.91(6) . . ?
 N006 S01 C008 102.49(6) . . ?
 C00B O003 C00D 114.71(10) . . ?
 N006 N005 C00A 112.00(10) . . ?
 N006 N005 C00D 109.30(10) . . ?
 C00D N005 C00A 111.12(10) . . ?
 S01 N006 H006 110.1(13) . . ?
 N005 N006 S01 112.17(8) . . ?
 N005 N006 H006 116.6(13) . . ?
 C00B C007 C00A 120.86(12) . . ?
 C00B C007 C00I 118.29(12) . . ?
 C00I C007 C00A 120.73(12) . . ?
 C00E C008 S01 119.66(11) . . ?
 C00H C008 S01 119.13(11) . . ?
 C00H C008 C00E 121.22(13) . . ?
 C00F C009 C00A 123.03(12) . . ?
 C00F C009 C00G 118.91(12) . . ?
 C00G C009 C00A 118.06(12) . . ?
 N005 C00A C007 110.22(10) . . ?
 N005 C00A C009 109.94(10) . . ?
 N005 C00A H00A 106.8 . . ?
 C007 C00A C009 115.74(11) . . ?
 C007 C00A H00A 106.8 . . ?
 C009 C00A H00A 106.8 . . ?
 O003 C00B C007 122.33(12) . . ?
 O003 C00B C00J 116.57(12) . . ?
 C007 C00B C00J 121.07(13) . . ?
 C00K C00C C00D 118.79(12) . . ?
 C00V C00C C00D 122.10(12) . . ?
 C00V C00C C00K 119.11(13) . . ?
 O003 C00D N005 112.04(10) . . ?
 O003 C00D C00C 107.95(10) . . ?
 O003 C00D H00D 108.0 . . ?
 N005 C00D C00C 112.71(10) . . ?
 N005 C00D H00D 108.0 . . ?
 C00C C00D H00D 108.0 . . ?
 C008 C00E H00E 120.6 . . ?
 C00M C00E C008 118.89(13) . . ?
 C00M C00E H00E 120.6 . . ?
 C009 C00F H00F 119.8 . . ?
 C009 C00F C00N 120.37(13) . . ?
 C00N C00F H00F 119.8 . . ?
 C009 C00G H00G 119.6 . . ?
 C00R C00G C009 120.84(13) . . ?
 C00R C00G H00G 119.6 . . ?
 C008 C00H H00H 120.5 . . ?
 C00O C00H C008 118.98(13) . . ?
 C00O C00H H00H 120.5 . . ?
 C007 C00I H00I 119.5 . . ?
 C00S C00I C007 121.05(13) . . ?
 C00S C00I H00I 119.5 . . ?
 C00B C00J H00J 120.3 . . ?
 C00L C00J C00B 119.33(13) . . ?
 C00L C00J H00J 120.3 . . ?
 C00C C00K H00K 119.7 . . ?
 C00T C00K C00C 120.56(14) . . ?
 C00T C00K H00K 119.7 . . ?
 C00J C00L H00L 119.7 . . ?
 C00J C00L C00S 120.68(13) . . ?
 C00S C00L H00L 119.7 . . ?
 C00E C00M H00M 119.5 . . ?
 C00E C00M C00P 121.00(14) . . ?
 C00P C00M H00M 119.5 . . ?
 C00F C00N H00N 120.0 . . ?
 C00Q C00N C00F 120.08(14) . . ?
 C00Q C00N H00N 120.0 . . ?
 C00H C00O H00O 119.5 . . ?
 C00H C00O C00P 120.98(14) . . ?
 C00P C00O H00O 119.5 . . ?
 C00M C00P C00X 120.07(15) . . ?
 C00O C00P C00M 118.92(14) . . ?
 C00O C00P C00X 121.01(14) . . ?
 C00N C00Q H00Q 120.0 . . ?
 C00N C00Q C00R 119.97(13) . . ?
 C00R C00Q H00Q 120.0 . . ?
 C00G C00R C00Q 119.82(13) . . ?
 C00G C00R H00R 120.1 . . ?
 C00Q C00R H00R 120.1 . . ?
 C00I C00S C00L 119.58(13) . . ?
 C00I C00S H00S 120.2 . . ?
 C00L C00S H00S 120.2 . . ?
 C00K C00T H00T 120.0 . . ?
 C00U C00T C00K 120.08(15) . . ?
 C00U C00T H00T 120.0 . . ?
 C00T C00U H00U 120.2 . . ?
 C00W C00U C00T 119.69(14) . . ?
 C00W C00U H00U 120.2 . . ?
 C00C C00V H00V 120.0 . . ?
 C00C C00V C00W 120.09(15) . . ?
 C00W C00V H00V 120.0 . . ?
 C00U C00W C00V 120.46(15) . . ?
 C00U C00W H00W 119.8 . . ?
 C00V C00W H00W 119.8 . . ?
 C00P C00X H00B 109.5 . . ?
 C00P C00X H00C 109.5 . . ?
 C00P C00X H00P 109.5 . . ?
 H00B C00X H00C 109.5 . . ?
 H00B C00X H00P 109.5 . . ?
 H00C C00X H00P 109.5 . . ?

_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  4.331
_oxdiff_exptl_absorpt_empirical_full_min  0.545
