# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IDT_BI_H
_database_code_depnum_ccdc_archive 'CCDC 1864078'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 N O2 S'
_chemical_formula_sum            'C40 H40 N O2 S'
_chemical_formula_weight         598.79
_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                   8.8009(8)
_cell_length_b                   12.3786(18)
_cell_length_c                   16.3465(19)
_cell_angle_alpha                102.889(12)
_cell_angle_beta                 95.068(9)
_cell_angle_gamma                108.260(11)
_cell_volume                     1624.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.0820
_cell_measurement_theta_min      3.8650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13263
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.037
_diffrn_reflns_theta_max         67.037
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  72.00   0.50    5.00    --    0.00  19.00  30.00  170
  2  ω    -58.00 -26.00   0.50    5.00    --    0.00 -38.00 120.00   64
  3  ω    -12.00  81.00   0.50    5.00    --    0.00  72.00  90.00  186
  4  ω    -53.00  13.00   0.50    5.00    --    0.00 -57.00-120.00  132
  5  ω      5.00  34.00   0.50   20.00    --    5.00  72.00  30.00   58
  6  ω    -88.00  -9.00   0.50   20.00    --  -98.80  19.00-150.00  158
  7  ω    -55.00 -10.00   0.50   20.00    --  -98.80  57.00 -30.00   90
  8  ω    -92.00 -61.00   0.50   20.00    --  -98.80  72.00 150.00   62
  9  ω   -187.00 -85.00   0.50   20.00    --  -98.80 -19.00-120.00  204
 10  ω   -113.00 -45.00   0.50   20.00    --  -98.80  72.00-120.00  136
 11  ω   -139.00 -99.00   0.50   20.00    --  -98.80 -19.00-180.00   80
 12  ω   -104.00 -22.00   0.50   20.00    --  -98.80  72.00  90.00  164
 13  ω   -102.00 -46.00   0.50   20.00    --  -98.80  72.00 -30.00  112
 14  ω   -109.00 -46.00   0.50   20.00    --  -98.80  72.00-150.00  126
 15  ω   -113.00 -59.00   0.50   20.00    --  -98.80  57.00 -30.00  108
 16  ω    -84.00 -55.00   0.50   20.00    --  -98.80  72.00-180.00   58
 17  ω   -185.00 -90.00   0.50   20.00    --  -98.80 -19.00 -60.00  190
 18  ω   -106.00 -37.00   0.50   20.00    --  -98.80  72.00  30.00  138
 19  ω   -113.00 -32.00   0.50   20.00    --  -98.80  57.00  90.00  162
 20  ω   -111.00 -81.00   0.50   20.00    --  -98.80  72.00 -60.00   60
 21  ω    -47.00 -22.00   0.50   20.00    --  -98.80  72.00 150.00   50
 22  ω   -183.00-158.00   0.50   20.00    --  -98.80 -19.00-180.00   50
 23  ω   -128.00 -93.00   0.50   20.00    --  -98.80 -19.00-150.00   70
 24  ω    -95.00 -60.00   0.50   20.00    --  -98.80  72.00 120.00   70
 25  ω   -186.00-153.00   0.50   20.00    --  -98.80 -19.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0549946000
_diffrn_orient_matrix_UB_12      -0.0300014000
_diffrn_orient_matrix_UB_13      0.0815891000
_diffrn_orient_matrix_UB_21      -0.0256824000
_diffrn_orient_matrix_UB_22      -0.1308916000
_diffrn_orient_matrix_UB_23      -0.0397311000
_diffrn_orient_matrix_UB_31      0.1769634000
_diffrn_orient_matrix_UB_32      0.0209591000
_diffrn_orient_matrix_UB_33      0.0373227000
_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                2934
_reflns_number_total             5646
_reflns_odcompleteness_completeness 97.25
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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         1.360
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.1048
_refine_ls_restrained_S_all      1.060
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3361
_refine_special_details          ?
_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. Restrained distances
 C2-C00W
 1.54 with sigma of 0.01
 C00Z-C2
 1.54 with sigma of 0.01
 C00J-C00Z
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00J(H00C,H00F), C00N(H00G,H00J), C00T(H00K,H00M), C00W(H00N,
 H00R), C00X(H00S,H00T), C00Y(H00U,H00W), C00Z(H00X,H00Y), C016(H01D,H01E),
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C006(H006), C007(H007), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V),
 C010(H010), C013(H013)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01F,H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S -0.20361(16) 0.64853(15) 0.32525(12) 0.0462(5) Uani 1 1 d . . . . .
O002 O -0.2791(5) 1.0048(4) 0.0018(3) 0.0516(13) Uani 1 1 d . . . . .
O003 O -0.6134(5) 0.8171(5) 0.1646(3) 0.0610(15) Uani 1 1 d . . . . .
N004 N -0.4753(6) 0.9217(5) 0.0770(4) 0.0511(15) Uani 1 1 d . . . . .
H004 H -0.5487 0.9484 0.0609 0.061 Uiso 1 1 calc R . . . .
C005 C 0.3514(6) 0.7067(5) 0.4296(4) 0.0374(15) Uani 1 1 d . . . . .
C006 C 0.4655(7) 0.7587(6) 0.3818(5) 0.0432(15) Uani 1 1 d . . . . .
H006 H 0.4535 0.7244 0.3238 0.052 Uiso 1 1 calc R . . . .
C007 C -0.0338(7) 0.8140(6) 0.1443(4) 0.0430(16) Uani 1 1 d . . . . .
H007 H 0.0690 0.8081 0.1440 0.052 Uiso 1 1 calc R . . . .
C008 C 0.2065(6) 0.5944(5) 0.3845(4) 0.0369(14) Uani 1 1 d . . . . .
C009 C 0.1109(6) 0.5424(5) 0.4481(4) 0.0391(15) Uani 1 1 d . . . . .
C00A C 0.6173(6) 0.9153(6) 0.5068(5) 0.0434(16) Uani 1 1 d . . . . .
C00B C 0.2611(7) 0.5007(5) 0.3299(4) 0.0388(14) Uani 1 1 d . . . . .
C00C C 0.7641(7) 1.0228(6) 0.5501(5) 0.0516(18) Uani 1 1 d . . . . .
H00A H 0.7327 1.0749 0.5936 0.062 Uiso 1 1 calc R . . . .
H00B H 0.8035 1.0650 0.5086 0.062 Uiso 1 1 calc R . . . .
C00D C 0.0721(7) 0.6869(5) 0.2710(4) 0.0416(15) Uani 1 1 d . . . . .
H00D H 0.1563 0.7112 0.2413 0.050 Uiso 1 1 calc R . . . .
C00E C 0.3703(6) 0.7638(6) 0.5144(4) 0.0421(16) Uani 1 1 d . . . . .
H00E H 0.2949 0.7326 0.5468 0.050 Uiso 1 1 calc R . . . .
C00F C -0.3394(7) 0.8268(6) 0.1435(4) 0.0426(15) Uani 1 1 d . . . . .
C00G C -0.2367(7) 0.8831(6) 0.0939(4) 0.0420(15) Uani 1 1 d . . . . .
C00H C 0.1769(8) 0.4321(6) 0.2511(5) 0.0488(17) Uani 1 1 d . . . . .
H00H H 0.0877 0.4466 0.2273 0.059 Uiso 1 1 calc R . . . .
C00I C 0.5945(7) 0.8601(6) 0.4207(5) 0.0454(17) Uani 1 1 d . . . . .
H00I H 0.6689 0.8927 0.3883 0.055 Uiso 1 1 calc R . . . .
C00J C 0.4086(9) 0.2210(7) 0.1915(5) 0.062(2) Uani 1 1 d D . . . .
H00C H 0.4586 0.1903 0.2319 0.075 Uiso 1 1 calc R . . . .
H00F H 0.3138 0.1571 0.1574 0.075 Uiso 1 1 calc R . . . .
C00K C -0.1331(6) 0.7588(5) 0.1974(4) 0.0392(14) Uani 1 1 d . . . . .
C00L C -0.0821(7) 0.8754(6) 0.0936(4) 0.0430(15) Uani 1 1 d . . . . .
H00L H -0.0136 0.9112 0.0599 0.052 Uiso 1 1 calc R . . . .
C00M C 0.0798(6) 0.6304(5) 0.3368(4) 0.0398(15) Uani 1 1 d . . . . .
C00N C 0.9017(7) 0.9899(6) 0.5912(5) 0.0475(17) Uani 1 1 d . . . . .
H00G H 0.9270 0.9332 0.5482 0.057 Uiso 1 1 calc R . . . .
H00J H 0.9980 1.0600 0.6107 0.057 Uiso 1 1 calc R . . . .
C00O C 0.3959(6) 0.4784(6) 0.3638(4) 0.0432(16) Uani 1 1 d . . . . .
H00O H 0.4565 0.5250 0.4166 0.052 Uiso 1 1 calc R . . . .
C00P C 0.4402(8) 0.3861(6) 0.3188(5) 0.0478(17) Uani 1 1 d . . . . .
H00P H 0.5291 0.3714 0.3427 0.057 Uiso 1 1 calc R . . . .
C00Q C -0.1566(6) 0.5098(5) 0.4914(4) 0.0410(15) Uani 1 1 d . . . . .
H00Q H -0.2587 0.5173 0.4857 0.049 Uiso 1 1 calc R . . . .
C00S C -0.3233(7) 0.9467(6) 0.0505(4) 0.0439(16) Uani 1 1 d . . . . .
C00T C 0.8613(8) 0.9378(7) 0.6662(5) 0.060(2) Uani 1 1 d . . . . .
H00K H 0.8300 0.9925 0.7078 0.071 Uiso 1 1 calc R . . . .
H00M H 0.7689 0.8652 0.6462 0.071 Uiso 1 1 calc R . . . .
C00U C -0.4943(7) 0.8498(6) 0.1317(4) 0.0461(17) Uani 1 1 d . . . . .
C00V C 0.4989(7) 0.8665(6) 0.5520(5) 0.0440(16) Uani 1 1 d . . . . .
H00V H 0.5067 0.9041 0.6090 0.053 Uiso 1 1 calc R . . . .
C00W C 0.7306(13) 0.4040(9) 0.0746(6) 0.087(3) Uani 1 1 d D . . . .
H00N H 0.8416 0.4505 0.1020 0.105 Uiso 1 1 calc R . . . .
H00R H 0.7323 0.3290 0.0417 0.105 Uiso 1 1 calc R . . . .
C00X C 1.0004(8) 0.9124(6) 0.7092(5) 0.0563(19) Uani 1 1 d . . . . .
H00S H 0.9766 0.8990 0.7636 0.068 Uiso 1 1 calc R . . . .
H00T H 1.0976 0.9814 0.7203 0.068 Uiso 1 1 calc R . . . .
C00Y C 1.0345(8) 0.8063(7) 0.6577(5) 0.0540(18) Uani 1 1 d . . . . .
H00U H 0.9367 0.7373 0.6448 0.065 Uiso 1 1 calc R . . . .
H00W H 1.0633 0.8206 0.6042 0.065 Uiso 1 1 calc R . . . .
C00Z C 0.5258(13) 0.2602(8) 0.1346(7) 0.098(3) Uani 1 1 d D . . . .
H00X H 0.5944 0.2122 0.1330 0.117 Uiso 1 1 calc R . . . .
H00Y H 0.4616 0.2358 0.0780 0.117 Uiso 1 1 calc R . . . .
C010 C -0.2914(7) 0.7643(6) 0.1946(4) 0.0441(16) Uani 1 1 d . . . . .
H010 H -0.3620 0.7265 0.2267 0.053 Uiso 1 1 calc R . . . .
C011 C -0.0474(6) 0.5507(5) 0.4395(4) 0.0392(15) Uani 1 1 d . . . . .
C012 C 0.3551(8) 0.3163(6) 0.2396(5) 0.0524(18) Uani 1 1 d . . . . .
C013 C 0.2225(8) 0.3411(7) 0.2062(5) 0.0537(18) Uani 1 1 d . . . . .
H013 H 0.1633 0.2960 0.1528 0.064 Uiso 1 1 calc R . . . .
C014 C 1.1701(9) 0.7816(8) 0.7047(5) 0.067(2) Uani 1 1 d . . . . .
H01A H 1.1733 0.7060 0.6757 0.100 Uiso 1 1 calc GR . . . .
H01B H 1.1516 0.7815 0.7617 0.100 Uiso 1 1 calc GR . . . .
H01C H 1.2718 0.8417 0.7066 0.100 Uiso 1 1 calc GR . . . .
C015 C -0.0598(6) 0.6043(5) 0.3711(4) 0.0415(15) Uani 1 1 d . . . . .
C016 C 0.6849(15) 0.4623(13) 0.0154(8) 0.122(4) Uani 1 1 d . . . . .
H01D H 0.5782 0.4123 -0.0164 0.146 Uiso 1 1 calc R . . . .
H01E H 0.6735 0.5343 0.0480 0.146 Uiso 1 1 calc R . . . .
C017 C 0.783(2) 0.4917(15) -0.0424(10) 0.187(7) Uani 1 1 d . U . . .
H01F H 0.8781 0.4709 -0.0324 0.281 Uiso 1 1 calc GR . . . .
H01G H 0.8150 0.5751 -0.0363 0.281 Uiso 1 1 calc GR . . . .
H01H H 0.7253 0.4499 -0.0990 0.281 Uiso 1 1 calc GR . . . .
C1 C -0.0766(6) 0.7014(6) 0.2566(4) 0.0394(15) Uani 1 1 d . . . . .
C2 C 0.635(2) 0.3793(11) 0.1441(10) 0.185(7) Uani 1 1 d D U . . .
H2A H 0.7112 0.4021 0.1966 0.222 Uiso 1 1 calc R . . . .
H2B H 0.5707 0.4309 0.1514 0.222 Uiso 1 1 calc R . . . .


_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
S001 C015 1.707(6) . ?
S001 C1 1.740(5) . ?
O002 C00S 1.199(7) . ?
O003 C00U 1.218(7) . ?
N004 H004 0.8600 . ?
N004 C00S 1.406(7) . ?
N004 C00U 1.381(8) . ?
C005 C006 1.411(8) . ?
C005 C008 1.539(8) . ?
C005 C00E 1.378(9) . ?
C006 H006 0.9300 . ?
C006 C00I 1.376(9) . ?
C007 H007 0.9300 . ?
C007 C00K 1.417(8) . ?
C007 C00L 1.366(8) . ?
C008 C009 1.522(8) . ?
C008 C00B 1.528(8) . ?
C008 C00M 1.536(7) . ?
C009 C00Q 1.393(8) 2_566 ?
C009 C011 1.425(7) . ?
C00A C00C 1.510(9) . ?
C00A C00I 1.386(10) . ?
C00A C00V 1.392(8) . ?
C00B C00H 1.371(10) . ?
C00B C00O 1.396(7) . ?
C00C H00A 0.9700 . ?
C00C H00B 0.9700 . ?
C00C C00N 1.540(8) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.415(8) . ?
C00D C1 1.383(7) . ?
C00E H00E 0.9300 . ?
C00E C00V 1.379(9) . ?
C00F C00G 1.396(8) . ?
C00F C00U 1.482(7) . ?
C00F C010 1.381(8) . ?
C00G C00L 1.393(7) . ?
C00G C00S 1.495(8) . ?
C00H H00H 0.9300 . ?
C00H C013 1.391(10) . ?
C00I H00I 0.9300 . ?
C00J H00C 0.9700 . ?
C00J H00F 0.9700 . ?
C00J C00Z 1.491(8) . ?
C00J C012 1.494(9) . ?
C00K C010 1.414(7) . ?
C00K C1 1.460(8) . ?
C00L H00L 0.9300 . ?
C00M C015 1.371(7) . ?
C00N H00G 0.9700 . ?
C00N H00J 0.9700 . ?
C00N C00T 1.527(10) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.398(9) . ?
C00P H00P 0.9300 . ?
C00P C012 1.381(10) . ?
C00Q C009 1.393(8) 2_566 ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.389(8) . ?
C00T H00K 0.9700 . ?
C00T H00M 0.9700 . ?
C00T C00X 1.510(9) . ?
C00V H00V 0.9300 . ?
C00W H00N 0.9700 . ?
C00W H00R 0.9700 . ?
C00W C016 1.430(14) . ?
C00W C2 1.504(9) . ?
C00X H00S 0.9700 . ?
C00X H00T 0.9700 . ?
C00X C00Y 1.524(10) . ?
C00Y H00U 0.9700 . ?
C00Y H00W 0.9700 . ?
C00Y C014 1.509(9) . ?
C00Z H00X 0.9700 . ?
C00Z H00Y 0.9700 . ?
C00Z C2 1.450(9) . ?
C010 H010 0.9300 . ?
C011 C015 1.435(8) . ?
C012 C013 1.393(9) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C016 H01D 0.9700 . ?
C016 H01E 0.9700 . ?
C016 C017 1.368(16) . ?
C017 H01F 0.9600 . ?
C017 H01G 0.9600 . ?
C017 H01H 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
C015 S001 C1 90.9(3) . . ?
C00S N004 H004 123.5 . . ?
C00U N004 H004 123.5 . . ?
C00U N004 C00S 112.9(4) . . ?
C006 C005 C008 119.4(6) . . ?
C00E C005 C006 117.7(6) . . ?
C00E C005 C008 122.8(5) . . ?
C005 C006 H006 119.9 . . ?
C00I C006 C005 120.2(7) . . ?
C00I C006 H006 119.9 . . ?
C00K C007 H007 118.5 . . ?
C00L C007 H007 118.5 . . ?
C00L C007 C00K 123.0(5) . . ?
C009 C008 C005 111.4(5) . . ?
C009 C008 C00B 109.2(5) . . ?
C009 C008 C00M 100.8(4) . . ?
C00B C008 C005 111.6(4) . . ?
C00B C008 C00M 115.2(5) . . ?
C00M C008 C005 108.2(5) . . ?
C00Q C009 C008 129.4(5) 2_566 . ?
C00Q C009 C011 119.5(5) 2_566 . ?
C011 C009 C008 111.1(5) . . ?
C00I C00A C00C 121.9(6) . . ?
C00I C00A C00V 116.9(6) . . ?
C00V C00A C00C 121.3(7) . . ?
C00H C00B C008 122.7(5) . . ?
C00H C00B C00O 118.4(6) . . ?
C00O C00B C008 118.8(6) . . ?
C00A C00C H00A 109.2 . . ?
C00A C00C H00B 109.2 . . ?
C00A C00C C00N 112.0(5) . . ?
H00A C00C H00B 107.9 . . ?
C00N C00C H00A 109.2 . . ?
C00N C00C H00B 109.2 . . ?
C00M C00D H00D 124.3 . . ?
C1 C00D H00D 124.3 . . ?
C1 C00D C00M 111.4(5) . . ?
C005 C00E H00E 119.4 . . ?
C005 C00E C00V 121.3(6) . . ?
C00V C00E H00E 119.4 . . ?
C00G C00F C00U 108.6(5) . . ?
C010 C00F C00G 121.7(5) . . ?
C010 C00F C00U 129.6(5) . . ?
C00F C00G C00S 107.6(5) . . ?
C00L C00G C00F 120.2(5) . . ?
C00L C00G C00S 132.1(5) . . ?
C00B C00H H00H 119.4 . . ?
C00B C00H C013 121.1(6) . . ?
C013 C00H H00H 119.4 . . ?
C006 C00I C00A 122.2(6) . . ?
C006 C00I H00I 118.9 . . ?
C00A C00I H00I 118.9 . . ?
H00C C00J H00F 107.7 . . ?
C00Z C00J H00C 108.8 . . ?
C00Z C00J H00F 108.8 . . ?
C00Z C00J C012 114.0(6) . . ?
C012 C00J H00C 108.8 . . ?
C012 C00J H00F 108.8 . . ?
C007 C00K C1 122.9(5) . . ?
C010 C00K C007 117.8(5) . . ?
C010 C00K C1 119.2(5) . . ?
C007 C00L C00G 118.3(5) . . ?
C007 C00L H00L 120.9 . . ?
C00G C00L H00L 120.9 . . ?
C00D C00M C008 137.2(5) . . ?
C015 C00M C008 109.6(5) . . ?
C015 C00M C00D 113.1(5) . . ?
C00C C00N H00G 108.8 . . ?
C00C C00N H00J 108.8 . . ?
H00G C00N H00J 107.7 . . ?
C00T C00N C00C 113.9(5) . . ?
C00T C00N H00G 108.8 . . ?
C00T C00N H00J 108.8 . . ?
C00B C00O H00O 119.9 . . ?
C00B C00O C00P 120.2(7) . . ?
C00P C00O H00O 119.9 . . ?
C00O C00P H00P 119.2 . . ?
C012 C00P C00O 121.5(6) . . ?
C012 C00P H00P 119.2 . . ?
C009 C00Q H00Q 120.5 2_566 . ?
C011 C00Q C009 119.0(5) . 2_566 ?
C011 C00Q H00Q 120.5 . . ?
O002 C00S N004 125.6(5) . . ?
O002 C00S C00G 129.3(5) . . ?
N004 C00S C00G 105.1(5) . . ?
C00N C00T H00K 108.9 . . ?
C00N C00T H00M 108.9 . . ?
H00K C00T H00M 107.7 . . ?
C00X C00T C00N 113.5(5) . . ?
C00X C00T H00K 108.9 . . ?
C00X C00T H00M 108.9 . . ?
O003 C00U N004 125.6(5) . . ?
O003 C00U C00F 128.6(5) . . ?
N004 C00U C00F 105.7(5) . . ?
C00A C00V H00V 119.2 . . ?
C00E C00V C00A 121.6(7) . . ?
C00E C00V H00V 119.2 . . ?
H00N C00W H00R 106.8 . . ?
C016 C00W H00N 107.1 . . ?
C016 C00W H00R 107.1 . . ?
C016 C00W C2 121.0(12) . . ?
C2 C00W H00N 107.1 . . ?
C2 C00W H00R 107.1 . . ?
C00T C00X H00S 108.7 . . ?
C00T C00X H00T 108.7 . . ?
C00T C00X C00Y 114.2(7) . . ?
H00S C00X H00T 107.6 . . ?
C00Y C00X H00S 108.7 . . ?
C00Y C00X H00T 108.7 . . ?
C00X C00Y H00U 109.2 . . ?
C00X C00Y H00W 109.2 . . ?
H00U C00Y H00W 107.9 . . ?
C014 C00Y C00X 112.2(7) . . ?
C014 C00Y H00U 109.2 . . ?
C014 C00Y H00W 109.2 . . ?
C00J C00Z H00X 105.7 . . ?
C00J C00Z H00Y 105.7 . . ?
H00X C00Z H00Y 106.1 . . ?
C2 C00Z C00J 126.6(8) . . ?
C2 C00Z H00X 105.7 . . ?
C2 C00Z H00Y 105.7 . . ?
C00F C010 C00K 118.9(5) . . ?
C00F C010 H010 120.5 . . ?
C00K C010 H010 120.5 . . ?
C009 C011 C015 106.4(5) . . ?
C00Q C011 C009 121.5(5) . . ?
C00Q C011 C015 132.1(5) . . ?
C00P C012 C00J 120.4(6) . . ?
C00P C012 C013 117.4(6) . . ?
C013 C012 C00J 122.2(8) . . ?
C00H C013 C012 121.3(7) . . ?
C00H C013 H013 119.3 . . ?
C012 C013 H013 119.3 . . ?
C00Y C014 H01A 109.5 . . ?
C00Y C014 H01B 109.5 . . ?
C00Y C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00M C015 S001 112.7(4) . . ?
C00M C015 C011 112.1(5) . . ?
C011 C015 S001 135.2(4) . . ?
C00W C016 H01D 107.6 . . ?
C00W C016 H01E 107.6 . . ?
H01D C016 H01E 107.0 . . ?
C017 C016 C00W 119.1(12) . . ?
C017 C016 H01D 107.6 . . ?
C017 C016 H01E 107.6 . . ?
C016 C017 H01F 109.5 . . ?
C016 C017 H01G 109.5 . . ?
C016 C017 H01H 109.5 . . ?
H01F C017 H01G 109.5 . . ?
H01F C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C00D C1 S001 112.0(4) . . ?
C00D C1 C00K 129.3(5) . . ?
C00K C1 S001 118.5(4) . . ?
C00W C2 H2A 107.6 . . ?
C00W C2 H2B 107.6 . . ?
C00Z C2 C00W 118.7(10) . . ?
C00Z C2 H2A 107.6 . . ?
C00Z C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?

_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IDT_NI_H
_database_code_depnum_ccdc_archive 'CCDC 1864079'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H42 N O2 S'
_chemical_formula_sum            'C44 H42 N O2 S'
_chemical_formula_weight         648.84
_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                   7.1299(11)
_cell_length_b                   14.6780(13)
_cell_length_c                   17.037(2)
_cell_angle_alpha                74.911(9)
_cell_angle_beta                 81.895(13)
_cell_angle_gamma                89.178(10)
_cell_volume                     1703.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    102(4)
_cell_measurement_theta_max      49.5210
_cell_measurement_theta_min      6.4700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16317
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.029
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  11.00   0.50    5.00    --    0.00 -19.00-120.00   70
  2  ω    -84.00 -59.00   0.50    5.00    --    0.00 -57.00 150.00   50
  3  ω    -53.00 -26.00   0.50    5.00    --    0.00 -57.00 150.00   54
  4  ω    -69.00   8.00   0.50    5.00    --    0.00 -57.00-150.00  154
  5  ω    -14.00  72.00   0.50    5.00    --    0.00  38.00  90.00  172
  6  ω    -83.00  17.00   0.50   20.00    --    5.00 -19.00  90.00  200
  7  ω   -148.00-116.00   0.50   20.00    --  -98.80 -38.00 -30.00   64
  8  ω   -111.00 -59.00   0.50   20.00    --  -98.80  38.00-120.00  104
  9  ω   -112.00 -87.00   0.50   20.00    --  -98.80  72.00 120.00   50
 10  ω   -112.00 -60.00   0.50   20.00    --  -98.80  72.00-150.00  104
 11  ω    -69.00 -40.00   0.50   20.00    --  -98.80  72.00  30.00   58
 12  ω   -185.00-158.00   0.50   20.00    --  -98.80 -38.00 -30.00   54
 13  ω   -112.00 -13.00   0.50   20.00    --  -98.80  72.00  60.00  198
 14  ω   -100.00 -51.00   0.50   20.00    --  -98.80  72.00   0.00   98
 15  ω   -113.00 -10.00   0.50   20.00    --  -98.80  57.00   0.00  206
 16  ω    -97.00 -47.00   0.50   20.00    --  -98.80  72.00-120.00  100
 17  ω   -110.00 -59.00   0.50   20.00    --  -98.80  57.00-120.00  102
 18  ω   -112.00 -60.00   0.50   20.00    --  -98.80  72.00 -60.00  104
 19  ω   -100.00 -71.00   0.50   20.00    --  -98.80  72.00 150.00   58
 20  ω   -184.00 -98.00   0.50   20.00    --  -98.80 -72.00 -30.00  172
 21  ω   -186.00 -87.00   0.50   20.00    --  -98.80 -19.00-150.00  198
 22  ω   -112.00 -87.00   0.50   20.00    --  -98.80  72.00 -30.00   50
 23  ω   -187.00 -85.00   0.50   20.00    --  -98.80 -57.00 -90.00  204
 24  ω    -77.00 -11.00   0.50   20.00    --  -98.80  72.00 120.00  132
 25  ω    -34.00  -9.00   0.50   20.00    --  -98.80  19.00 -60.00   50
 26  ω    -96.00 -69.00   0.50   20.00    --  -98.80  72.00  90.00   54
 27  ω   -113.00 -48.00   0.50   20.00    --  -98.80  19.00 -60.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741098000
_diffrn_orient_matrix_UB_12      0.0346538000
_diffrn_orient_matrix_UB_13      -0.0924193000
_diffrn_orient_matrix_UB_21      -0.1081085000
_diffrn_orient_matrix_UB_22      -0.0820657000
_diffrn_orient_matrix_UB_23      -0.0158752000
_diffrn_orient_matrix_UB_31      -0.1745834000
_diffrn_orient_matrix_UB_32      0.0623498000
_diffrn_orient_matrix_UB_33      -0.0125819000
_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                2472
_reflns_number_total             6524
_reflns_odcompleteness_completeness 98.07
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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         0.605
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      0.948
_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)+(0.1264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00D), C00W(H00F,H00I), C011(H01A,H01B), C012(H01C,
 H01D), C016(H01H,H01I), C017(H01J,H01K), C018(H01L,H01M), C019(H01N,H01O),
 C01B(H01Q,H01R)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C007(H007), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C013(H013), C01A(H01P)
2.c Idealised Me refined as rotating group:
 C015(H01E,H01F,H01G), C01C(H01S,H01T,H01U)
;
_atom_sites_solution_hydrogens   geom
_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 0.4818(2) 0.32841(11) 1.03315(12) 0.0526(5) Uani 1 1 d . . . . .
O002 O 1.3694(6) 0.0840(3) 1.0296(3) 0.0589(13) Uani 1 1 d . . . . .
O003 O 1.2556(6) -0.0387(3) 0.8234(3) 0.0662(14) Uani 1 1 d . . . . .
N004 N 1.3010(7) 0.0224(4) 0.9280(4) 0.0552(15) Uani 1 1 d . . . . .
H004 H 1.400242 -0.011441 0.933522 0.066 Uiso 1 1 calc R . . . .
C005 C 0.1104(8) 0.5019(4) 0.9235(4) 0.0480(17) Uani 1 1 d . . . . .
C006 C 0.1663(9) 0.4562(4) 0.9992(5) 0.0486(16) Uani 1 1 d . . . . .
C007 C 0.0658(8) 0.4540(4) 1.0743(5) 0.0491(17) Uani 1 1 d . . . . .
H007 H 0.112818 0.424207 1.122477 0.059 Uiso 1 1 calc R . . . .
C008 C 0.8069(8) 0.1811(4) 0.9032(4) 0.0496(17) Uani 1 1 d . . . . .
C009 C 0.9749(8) 0.1275(4) 0.9120(4) 0.0473(17) Uani 1 1 d . . . . .
C00A C 0.2552(8) 0.4948(4) 0.8489(4) 0.0498(17) Uani 1 1 d . . . . .
C00B C 1.0924(8) 0.1366(4) 0.9692(4) 0.0491(17) Uani 1 1 d . . . . .
C00C C 1.0211(8) 0.0642(4) 0.8625(4) 0.0509(17) Uani 1 1 d . . . . .
C00D C 1.2651(9) 0.0807(4) 0.9790(4) 0.0480(16) Uani 1 1 d . . . . .
C00E C 0.7319(9) 0.0998(4) 0.8056(4) 0.0537(18) Uani 1 1 d . . . . .
H00E H 0.647969 0.088445 0.771902 0.064 Uiso 1 1 calc R . . . .
C00F C 0.3642(8) 0.5900(4) 0.8128(4) 0.0502(17) Uani 1 1 d . . . . .
C00G C 1.0461(9) 0.1995(5) 1.0171(5) 0.0570(19) Uani 1 1 d . . . . .
H00G H 1.122071 0.204234 1.056090 0.068 Uiso 1 1 calc R . . . .
C00H C 0.6875(9) 0.1637(4) 0.8505(4) 0.0520(18) Uani 1 1 d . . . . .
H00H H 0.575113 0.196254 0.845763 0.062 Uiso 1 1 calc R . . . .
C00I C 0.3863(8) 0.4223(4) 0.8955(5) 0.0493(17) Uani 1 1 d . . . . .
C00J C 0.1664(8) 0.4646(4) 0.7838(4) 0.0496(17) Uani 1 1 d . . . . .
C00K C 0.9017(9) 0.0511(4) 0.8095(5) 0.0551(18) Uani 1 1 d . . . . .
H00K H 0.933708 0.010215 0.776428 0.066 Uiso 1 1 calc R . . . .
C00L C 0.7693(8) 0.2481(4) 0.9511(4) 0.0508(17) Uani 1 1 d . . . . .
C00M C 0.6055(8) 0.3111(4) 0.9432(5) 0.0534(18) Uani 1 1 d . . . . .
C00N C 0.5390(8) 0.3657(4) 0.8759(4) 0.0495(17) Uani 1 1 d . . . . .
H00N H 0.588848 0.365880 0.822398 0.059 Uiso 1 1 calc R . . . .
C00O C 0.3429(8) 0.4065(4) 0.9782(5) 0.0469(17) Uani 1 1 d . . . . .
C00P C 0.3756(9) 0.7615(4) 0.7764(4) 0.0562(18) Uani 1 1 d . . . . .
H00P H 0.311986 0.817840 0.773167 0.067 Uiso 1 1 calc R . . . .
C00Q C 0.1250(11) 0.5275(5) 0.7140(5) 0.067(2) Uani 1 1 d . . . . .
H00Q H 0.161135 0.590504 0.704431 0.080 Uiso 1 1 calc R . . . .
C00R C 0.2768(8) 0.6769(4) 0.8061(4) 0.0523(18) Uani 1 1 d . . . . .
H00R H 0.146762 0.677628 0.822294 0.063 Uiso 1 1 calc R . . . .
C00S C 1.1978(9) 0.0117(4) 0.8694(5) 0.0529(18) Uani 1 1 d . . . . .
C00T C 0.7421(9) 1.0607(5) 0.5201(5) 0.064(2) Uani 1 1 d . . . . .
H00A H 0.610266 1.077981 0.520423 0.077 Uiso 1 1 calc R . . . .
H00B H 0.771167 1.022527 0.481477 0.077 Uiso 1 1 calc R . . . .
C00U C -0.0213(9) 0.4071(5) 0.6682(5) 0.0588(19) Uani 1 1 d . . . . .
C00V C -0.1319(10) 0.3783(5) 0.6097(5) 0.070(2) Uani 1 1 d . . . . .
H00C H -0.144368 0.309980 0.624458 0.084 Uiso 1 1 calc R . . . .
H00D H -0.062229 0.398235 0.554742 0.084 Uiso 1 1 calc R . . . .
C00W C 0.7699(9) 1.0032(5) 0.6045(5) 0.063(2) Uani 1 1 d . . . . .
H00F H 0.739095 1.041597 0.642822 0.075 Uiso 1 1 calc R . . . .
H00I H 0.902763 0.987812 0.604055 0.075 Uiso 1 1 calc R . . . .
C00X C 0.5595(9) 0.5936(5) 0.7841(4) 0.0541(18) Uani 1 1 d . . . . .
H00X H 0.623802 0.537511 0.786789 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.6574(9) 0.6780(5) 0.7523(4) 0.0577(19) Uani 1 1 d . . . . .
H00Y H 0.784812 0.677870 0.730875 0.069 Uiso 1 1 calc R . . . .
C00Z C 0.1167(9) 0.3697(5) 0.7944(5) 0.0585(19) Uani 1 1 d . . . . .
H00Z H 0.144582 0.324050 0.840197 0.070 Uiso 1 1 calc R . . . .
C010 C 0.8883(8) 0.2551(4) 1.0075(5) 0.0570(19) Uani 1 1 d . . . . .
H010 H 0.861330 0.297797 1.039231 0.068 Uiso 1 1 calc R . . . .
C011 C 0.6787(9) 0.8564(5) 0.7208(5) 0.0614(19) Uani 1 1 d . . . . .
H01A H 0.639723 0.894728 0.758586 0.074 Uiso 1 1 calc R . . . .
H01B H 0.812713 0.844630 0.721853 0.074 Uiso 1 1 calc R . . . .
C012 C 0.6517(10) 0.9116(5) 0.6358(5) 0.062(2) Uani 1 1 d . . . . .
H01C H 0.518834 0.926579 0.635358 0.075 Uiso 1 1 calc R . . . .
H01D H 0.684487 0.872278 0.598329 0.075 Uiso 1 1 calc R . . . .
C013 C 0.0259(9) 0.3443(5) 0.7364(5) 0.0587(19) Uani 1 1 d . . . . .
H013 H -0.004667 0.280882 0.744495 0.070 Uiso 1 1 calc R . . . .
C014 C 0.5712(9) 0.7633(4) 0.7512(4) 0.0555(18) Uani 1 1 d . . . . .
C015 C 0.8379(11) 1.2096(6) 0.4072(5) 0.081(2) Uani 1 1 d . . . . .
H01E H 0.856800 1.171669 0.368708 0.122 Uiso 1 1 calc GR . . . .
H01F H 0.927101 1.261726 0.390283 0.122 Uiso 1 1 calc GR . . . .
H01G H 0.711311 1.232932 0.409299 0.122 Uiso 1 1 calc GR . . . .
C016 C -0.5310(10) 0.2780(5) 0.6162(5) 0.074(2) Uani 1 1 d . . . . .
H01H H -0.422216 0.238300 0.625859 0.089 Uiso 1 1 calc R . . . .
H01I H -0.594509 0.282694 0.669192 0.089 Uiso 1 1 calc R . . . .
C017 C -0.3303(11) 0.4204(5) 0.6096(6) 0.079(2) Uani 1 1 d . . . . .
H01J H -0.388544 0.413082 0.665931 0.095 Uiso 1 1 calc R . . . .
H01K H -0.317582 0.487517 0.583110 0.095 Uiso 1 1 calc R . . . .
C018 C 0.8669(10) 1.1502(5) 0.4915(5) 0.070(2) Uani 1 1 d . . . . .
H01L H 0.839312 1.187702 0.530791 0.085 Uiso 1 1 calc R . . . .
H01M H 0.998734 1.132724 0.490495 0.085 Uiso 1 1 calc R . . . .
C019 C -0.6635(11) 0.2311(6) 0.5775(6) 0.080(2) Uani 1 1 d . . . . .
H01N H -0.598631 0.222639 0.525959 0.095 Uiso 1 1 calc R . . . .
H01O H -0.770283 0.271486 0.565554 0.095 Uiso 1 1 calc R . . . .
C01A C 0.0333(11) 0.5018(5) 0.6582(5) 0.074(2) Uani 1 1 d . . . . .
H01P H 0.006080 0.547586 0.612382 0.089 Uiso 1 1 calc R . . . .
C01B C -0.4615(11) 0.3755(6) 0.5659(6) 0.081(3) Uani 1 1 d . . . . .
H01Q H -0.569475 0.415470 0.555333 0.098 Uiso 1 1 calc R . . . .
H01R H -0.394209 0.371174 0.513434 0.098 Uiso 1 1 calc R . . . .
C01C C -0.7358(11) 0.1356(6) 0.6329(6) 0.093(3) Uani 1 1 d . . . . .
H01S H -0.818217 0.107200 0.605554 0.139 Uiso 1 1 calc GR . . . .
H01T H -0.804273 0.144006 0.683104 0.139 Uiso 1 1 calc GR . . . .
H01U H -0.630397 0.095467 0.644861 0.139 Uiso 1 1 calc GR . . . .


_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 C00M 1.733(7) . ?
S01 C00O 1.686(6) . ?
O002 C00D 1.225(7) . ?
O003 C00S 1.238(8) . ?
N004 H004 0.8600 . ?
N004 C00D 1.369(8) . ?
N004 C00S 1.362(8) . ?
C005 C006 1.400(9) . ?
C005 C007 1.405(8) 2_567 ?
C005 C00A 1.545(9) . ?
C006 C007 1.367(9) . ?
C006 C00O 1.493(8) . ?
C007 H007 0.9300 . ?
C008 C009 1.428(8) . ?
C008 C00H 1.392(9) . ?
C008 C00L 1.433(9) . ?
C009 C00B 1.404(9) . ?
C009 C00C 1.415(9) . ?
C00A C00F 1.544(8) . ?
C00A C00I 1.541(8) . ?
C00A C00J 1.512(9) . ?
C00B C00D 1.475(8) . ?
C00B C00G 1.392(9) . ?
C00C C00K 1.375(9) . ?
C00C C00S 1.470(8) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.364(9) . ?
C00E C00K 1.398(8) . ?
C00F C00R 1.397(8) . ?
C00F C00X 1.406(8) . ?
C00G H00G 0.9300 . ?
C00G C010 1.384(8) . ?
C00H H00H 0.9300 . ?
C00I C00N 1.415(8) . ?
C00I C00O 1.359(9) . ?
C00J C00Q 1.368(9) . ?
C00J C00Z 1.402(9) . ?
C00K H00K 0.9300 . ?
C00L C00M 1.479(8) . ?
C00L C010 1.392(9) . ?
C00M C00N 1.359(9) . ?
C00N H00N 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.375(8) . ?
C00P C014 1.399(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C01A 1.358(10) . ?
C00R H00R 0.9300 . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00T C00W 1.504(9) . ?
C00T C018 1.527(9) . ?
C00U C00V 1.497(10) . ?
C00U C013 1.363(9) . ?
C00U C01A 1.410(9) . ?
C00V H00C 0.9700 . ?
C00V H00D 0.9700 . ?
C00V C017 1.536(10) . ?
C00W H00F 0.9700 . ?
C00W H00I 0.9700 . ?
C00W C012 1.528(9) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.373(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.384(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.383(9) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C012 1.502(9) . ?
C011 C014 1.507(9) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H013 0.9300 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 C018 1.514(10) . ?
C016 H01H 0.9700 . ?
C016 H01I 0.9700 . ?
C016 C019 1.494(10) . ?
C016 C01B 1.513(10) . ?
C017 H01J 0.9700 . ?
C017 H01K 0.9700 . ?
C017 C01B 1.527(10) . ?
C018 H01L 0.9700 . ?
C018 H01M 0.9700 . ?
C019 H01N 0.9700 . ?
C019 H01O 0.9700 . ?
C019 C01C 1.521(11) . ?
C01A H01P 0.9300 . ?
C01B H01Q 0.9700 . ?
C01B H01R 0.9700 . ?
C01C H01S 0.9600 . ?
C01C H01T 0.9600 . ?
C01C H01U 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
C00O S01 C00M 90.2(3) . . ?
C00D N004 H004 116.3 . . ?
C00S N004 H004 116.3 . . ?
C00S N004 C00D 127.5(5) . . ?
C006 C005 C007 116.7(6) . 2_567 ?
C006 C005 C00A 113.6(5) . . ?
C007 C005 C00A 129.7(6) 2_567 . ?
C005 C006 C00O 104.9(6) . . ?
C007 C006 C005 125.1(6) . . ?
C007 C006 C00O 129.8(6) . . ?
C005 C007 H007 120.9 2_567 . ?
C006 C007 C005 118.2(6) . 2_567 ?
C006 C007 H007 120.9 . . ?
C009 C008 C00L 117.6(6) . . ?
C00H C008 C009 118.3(6) . . ?
C00H C008 C00L 124.0(6) . . ?
C00B C009 C008 120.7(6) . . ?
C00B C009 C00C 120.2(5) . . ?
C00C C009 C008 119.1(6) . . ?
C005 C00A C00F 109.2(5) . . ?
C00I C00A C005 97.9(5) . . ?
C00I C00A C00F 109.0(5) . . ?
C00J C00A C005 113.3(5) . . ?
C00J C00A C00F 111.2(5) . . ?
C00J C00A C00I 115.3(5) . . ?
C009 C00B C00D 120.9(6) . . ?
C00G C00B C009 119.7(5) . . ?
C00G C00B C00D 119.4(6) . . ?
C009 C00C C00S 119.0(6) . . ?
C00K C00C C009 120.6(6) . . ?
C00K C00C C00S 120.4(6) . . ?
O002 C00D N004 121.3(6) . . ?
O002 C00D C00B 123.6(6) . . ?
N004 C00D C00B 115.1(6) . . ?
C00H C00E H00E 119.5 . . ?
C00H C00E C00K 121.0(6) . . ?
C00K C00E H00E 119.5 . . ?
C00R C00F C00A 122.7(5) . . ?
C00R C00F C00X 116.1(6) . . ?
C00X C00F C00A 121.2(5) . . ?
C00B C00G H00G 119.6 . . ?
C010 C00G C00B 120.7(6) . . ?
C010 C00G H00G 119.6 . . ?
C008 C00H H00H 119.3 . . ?
C00E C00H C008 121.4(6) . . ?
C00E C00H H00H 119.3 . . ?
C00N C00I C00A 137.5(7) . . ?
C00O C00I C00A 112.2(5) . . ?
C00O C00I C00N 110.3(6) . . ?
C00Q C00J C00A 122.5(6) . . ?
C00Q C00J C00Z 116.9(6) . . ?
C00Z C00J C00A 120.5(6) . . ?
C00C C00K C00E 119.5(6) . . ?
C00C C00K H00K 120.3 . . ?
C00E C00K H00K 120.3 . . ?
C008 C00L C00M 122.1(6) . . ?
C010 C00L C008 120.1(6) . . ?
C010 C00L C00M 117.8(6) . . ?
C00L C00M S01 117.1(5) . . ?
C00N C00M S01 111.5(5) . . ?
C00N C00M C00L 131.2(7) . . ?
C00I C00N H00N 123.4 . . ?
C00M C00N C00I 113.2(7) . . ?
C00M C00N H00N 123.4 . . ?
C006 C00O S01 134.4(6) . . ?
C00I C00O S01 114.8(4) . . ?
C00I C00O C006 110.4(5) . . ?
C00R C00P H00P 119.8 . . ?
C00R C00P C014 120.4(6) . . ?
C014 C00P H00P 119.8 . . ?
C00J C00Q H00Q 118.6 . . ?
C01A C00Q C00J 122.8(7) . . ?
C01A C00Q H00Q 118.6 . . ?
C00F C00R H00R 118.7 . . ?
C00P C00R C00F 122.5(6) . . ?
C00P C00R H00R 118.7 . . ?
O003 C00S N004 120.2(6) . . ?
O003 C00S C00C 122.6(7) . . ?
N004 C00S C00C 117.1(6) . . ?
H00A C00T H00B 107.9 . . ?
C00W C00T H00A 109.1 . . ?
C00W C00T H00B 109.1 . . ?
C00W C00T C018 112.4(6) . . ?
C018 C00T H00A 109.1 . . ?
C018 C00T H00B 109.1 . . ?
C013 C00U C00V 122.4(7) . . ?
C013 C00U C01A 115.5(7) . . ?
C01A C00U C00V 122.1(7) . . ?
C00U C00V H00C 109.0 . . ?
C00U C00V H00D 109.0 . . ?
C00U C00V C017 113.0(6) . . ?
H00C C00V H00D 107.8 . . ?
C017 C00V H00C 109.0 . . ?
C017 C00V H00D 109.0 . . ?
C00T C00W H00F 108.6 . . ?
C00T C00W H00I 108.6 . . ?
C00T C00W C012 114.8(6) . . ?
H00F C00W H00I 107.5 . . ?
C012 C00W H00F 108.6 . . ?
C012 C00W H00I 108.6 . . ?
C00F C00X H00X 119.3 . . ?
C00Y C00X C00F 121.5(6) . . ?
C00Y C00X H00X 119.3 . . ?
C00X C00Y H00Y 119.2 . . ?
C00X C00Y C014 121.6(6) . . ?
C014 C00Y H00Y 119.2 . . ?
C00J C00Z H00Z 120.2 . . ?
C013 C00Z C00J 119.6(7) . . ?
C013 C00Z H00Z 120.2 . . ?
C00G C010 C00L 121.0(6) . . ?
C00G C010 H010 119.5 . . ?
C00L C010 H010 119.5 . . ?
H01A C011 H01B 107.6 . . ?
C012 C011 H01A 108.6 . . ?
C012 C011 H01B 108.6 . . ?
C012 C011 C014 114.7(6) . . ?
C014 C011 H01A 108.6 . . ?
C014 C011 H01B 108.6 . . ?
C00W C012 H01C 108.8 . . ?
C00W C012 H01D 108.8 . . ?
C011 C012 C00W 113.9(6) . . ?
C011 C012 H01C 108.8 . . ?
C011 C012 H01D 108.8 . . ?
H01C C012 H01D 107.7 . . ?
C00U C013 C00Z 123.7(6) . . ?
C00U C013 H013 118.1 . . ?
C00Z C013 H013 118.1 . . ?
C00P C014 C011 119.9(6) . . ?
C00Y C014 C00P 117.6(6) . . ?
C00Y C014 C011 122.4(6) . . ?
H01E C015 H01F 109.5 . . ?
H01E C015 H01G 109.5 . . ?
H01F C015 H01G 109.5 . . ?
C018 C015 H01E 109.5 . . ?
C018 C015 H01F 109.5 . . ?
C018 C015 H01G 109.5 . . ?
H01H C016 H01I 107.6 . . ?
C019 C016 H01H 108.6 . . ?
C019 C016 H01I 108.6 . . ?
C019 C016 C01B 114.5(7) . . ?
C01B C016 H01H 108.6 . . ?
C01B C016 H01I 108.6 . . ?
C00V C017 H01J 108.8 . . ?
C00V C017 H01K 108.8 . . ?
H01J C017 H01K 107.7 . . ?
C01B C017 C00V 113.9(6) . . ?
C01B C017 H01J 108.8 . . ?
C01B C017 H01K 108.8 . . ?
C00T C018 H01L 109.0 . . ?
C00T C018 H01M 109.0 . . ?
C015 C018 C00T 112.9(6) . . ?
C015 C018 H01L 109.0 . . ?
C015 C018 H01M 109.0 . . ?
H01L C018 H01M 107.8 . . ?
C016 C019 H01N 109.2 . . ?
C016 C019 H01O 109.2 . . ?
C016 C019 C01C 111.9(7) . . ?
H01N C019 H01O 107.9 . . ?
C01C C019 H01N 109.2 . . ?
C01C C019 H01O 109.2 . . ?
C00Q C01A C00U 121.4(7) . . ?
C00Q C01A H01P 119.3 . . ?
C00U C01A H01P 119.3 . . ?
C016 C01B C017 111.9(7) . . ?
C016 C01B H01Q 109.2 . . ?
C016 C01B H01R 109.2 . . ?
C017 C01B H01Q 109.2 . . ?
C017 C01B H01R 109.2 . . ?
H01Q C01B H01R 107.9 . . ?
C019 C01C H01S 109.5 . . ?
C019 C01C H01T 109.5 . . ?
C019 C01C H01U 109.5 . . ?
H01S C01C H01T 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.608
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IDTT_BI_H
_database_code_depnum_ccdc_archive 'CCDC 1864080'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H80 N2 O4 S4'
_chemical_formula_sum            'C84 H80 N2 O4 S4'
_chemical_formula_weight         1309.74
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5245(6)
_cell_length_b                   24.687(3)
_cell_length_c                   20.6534(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.064(4)
_cell_angle_gamma                90
_cell_volume                     6743.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      70.6920
_cell_measurement_theta_min      2.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1270
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36523
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.038
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00   4.00   0.50    5.00    --    0.00 -72.00 150.00  160
  2  ω    -30.00  13.00   0.50    5.00    --    0.00 -38.00-180.00   86
  3  ω     37.00  94.00   0.50   20.00    --    5.00  38.00-120.00  114
  4  ω   -140.00 -87.00   0.50   20.00    --  -98.80 -72.00 120.00  106
  5  ω   -110.00  -9.00   0.50   20.00    --  -98.80  57.00-150.00  202
  6  ω   -168.00-141.00   0.50   20.00    --  -98.80 -19.00 -60.00   54
  7  ω   -187.00 -85.00   0.50   20.00    --  -98.80 -72.00  30.00  204
  8  ω   -112.00 -10.00   0.50   20.00    --  -98.80  72.00 -30.00  204
  9  ω   -112.00 -51.00   0.50   20.00    --  -98.80  72.00-120.00  122
 10  ω   -103.00 -73.00   0.50   20.00    --  -98.80  72.00-180.00   60
 11  ω   -186.00 -86.00   0.50   20.00    --  -98.80 -19.00 -90.00  200
 12  ω   -100.00 -67.00   0.50   20.00    --  -98.80  72.00 -90.00   66
 13  ω    -95.00 -44.00   0.50   20.00    --  -98.80  72.00 -60.00  102
 14  ω   -100.00 -73.00   0.50   20.00    --  -98.80  72.00-150.00   54
 15  ω   -188.00-127.00   0.50   20.00    --  -98.80 -57.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027906000
_diffrn_orient_matrix_UB_12      0.0602263000
_diffrn_orient_matrix_UB_13      0.0197979000
_diffrn_orient_matrix_UB_21      0.0093438000
_diffrn_orient_matrix_UB_22      0.0161209000
_diffrn_orient_matrix_UB_23      -0.0705512000
_diffrn_orient_matrix_UB_31      -0.1160600000
_diffrn_orient_matrix_UB_32      0.0027364000
_diffrn_orient_matrix_UB_33      -0.0211808000
_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                7049
_reflns_number_total             12960
_reflns_odcompleteness_completeness 97.93
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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         1.485
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1447
_refine_ls_restrained_S_all      1.061
_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)+(0.1215P)²+101.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3854
_refine_ls_wR_factor_ref         0.4192
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C01Y(H01C,H01D), C01Z(H01E,H01F), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,
 H02F), C023(H02G,H02H), C024(H02I,H02J), C025(H02K,H02L), C026(H02M,H02N),
 C029(H02R,H02S), C02A(H02T,H02U), C02B(H02V,H02W), C02C(H02X,H02Y), C02D(H02Z,
 H), C02E(H02,HA), C02F(H0AA,HB), C02H(H2AA,HE), C02K(H5AA,HJ), C02L(H6AA,HK),
 C02M(H7AA,HL)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), C00L(H00L), C00O(H00O), C00Y(H00Y), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C028(H028)
2.c Idealised Me refined as rotating group:
 C027(H02O,H02P,H02Q), C02G(H1AA,HC,HD), C02I(H3AA,HF,HG), C02J(H4AA,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_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 0.26906(16) 0.32538(12) 0.33158(11) 0.0351(6) Uani 1 1 d . . . . .
S02 S 0.92046(16) 0.33703(12) 0.66302(11) 0.0357(6) Uani 1 1 d . . . . .
S03 S 1.19590(16) 0.31824(12) 0.60450(11) 0.0358(6) Uani 1 1 d . . . . .
S04 S 0.54549(16) 0.34249(12) 0.27357(11) 0.0363(6) Uani 1 1 d . . . . .
O005 O 1.6153(5) 0.2730(3) 0.6669(3) 0.045(2) Uani 1 1 d . . . . .
O006 O 1.6729(5) 0.2966(3) 0.8918(3) 0.0435(19) Uani 1 1 d . . . . .
O007 O -0.2110(5) 0.2990(3) 0.0479(3) 0.0428(19) Uani 1 1 d . . . . .
O008 O -0.1466(5) 0.2740(4) 0.2721(3) 0.046(2) Uani 1 1 d . . . . .
N009 N -0.2043(6) 0.2848(4) 0.1592(4) 0.039(2) Uani 1 1 d . . . . .
H009 H -0.267233 0.277853 0.157088 0.046 Uiso 1 1 calc R . . . .
N00A N 1.6689(6) 0.2828(4) 0.7798(4) 0.038(2) Uani 1 1 d . . . . .
H00A H 1.732248 0.276861 0.782285 0.045 Uiso 1 1 calc R . . . .
C00B C 0.9973(6) 0.3777(4) 0.4444(4) 0.031(2) Uani 1 1 d . . . . .
C00C C 0.6624(7) 0.3416(4) 0.4096(4) 0.0251(19) Uiso 1 1 d . . . . .
C00D C 1.5011(7) 0.2956(5) 0.7401(4) 0.034(2) Uani 1 1 d . . . . .
C00E C 0.5161(6) 0.3353(4) 0.4607(5) 0.034(2) Uani 1 1 d . . . . .
C00F C 0.4857(7) 0.3366(4) 0.3861(5) 0.030(2) Uani 1 1 d . . . . .
C00G C 0.4717(6) 0.3824(4) 0.4958(5) 0.033(2) Uani 1 1 d . . . . .
C00H C -0.0531(6) 0.3064(4) 0.1308(5) 0.032(2) Uani 1 1 d . . . . .
C00I C 0.4161(7) 0.3359(4) 0.2715(5) 0.033(2) Uani 1 1 d . . . . .
C00J C 1.3243(7) 0.3129(4) 0.7297(4) 0.0255(19) Uiso 1 1 d . . . . .
C00K C 0.5708(7) 0.3413(4) 0.3604(4) 0.028(2) Uani 1 1 d . . . . .
C00L C 0.9080(6) 0.2340(5) 0.4324(5) 0.035(2) Uani 1 1 d . . . . .
H00L H 0.842701 0.239469 0.438763 0.042 Uiso 1 1 calc R . . . .
C00M C 0.1400(7) 0.3177(4) 0.2060(5) 0.033(2) Uani 1 1 d . . . . .
C00N C 0.8335(7) 0.3373(4) 0.4650(5) 0.032(2) Uani 1 1 d . . . . .
C00O C 0.4777(7) 0.3797(5) 0.5633(5) 0.038(3) Uani 1 1 d . . . . .
H00O H 0.509650 0.350355 0.587203 0.045 Uiso 1 1 calc R . . . .
C00P C -0.1640(7) 0.2972(5) 0.1046(5) 0.036(2) Uani 1 1 d . . . . .
C00Q C 0.8948(7) 0.3351(4) 0.5776(5) 0.030(2) Uani 1 1 d . . . . .
C00R C 1.5165(7) 0.3023(4) 0.8077(5) 0.033(2) Uani 1 1 d . . . . .
C00S C 1.2217(7) 0.3179(4) 0.6924(4) 0.029(2) Uani 1 1 d . . . . .
C00T C 0.2449(6) 0.3251(4) 0.2465(5) 0.031(2) Uani 1 1 d . . . . .
C00U C 0.4151(8) 0.1812(5) 0.5286(4) 0.037(2) Uani 1 1 d . . . . .
C00V C 0.9502(6) 0.3298(4) 0.4746(4) 0.032(2) Uani 1 1 d . . . . .
C00W C 0.4822(7) 0.2812(5) 0.4866(4) 0.034(2) Uani 1 1 d . . . . .
C00X C 0.9782(6) 0.2753(4) 0.4484(4) 0.032(2) Uani 1 1 d . . . . .
C00Y C 1.3425(7) 0.3169(4) 0.8005(5) 0.033(2) Uiso 1 1 d . . . . .
H00Y H 1.288350 0.323372 0.820757 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.8041(7) 0.3386(4) 0.5263(5) 0.033(2) Uani 1 1 d . . . . .
C010 C 0.7022(7) 0.3411(5) 0.5294(5) 0.034(2) Uani 1 1 d . . . . .
H010 H 0.682913 0.343208 0.569994 0.041 Uiso 1 1 calc R . . . .
C011 C 1.1350(7) 0.3240(5) 0.7149(5) 0.036(2) Uani 1 1 d . . . . .
H011 H 1.133041 0.325081 0.759639 0.043 Uiso 1 1 calc R . . . .
C012 C -0.1326(7) 0.2849(5) 0.2170(4) 0.039(3) Uani 1 1 d . . . . .
C013 C 0.0610(7) 0.3061(5) 0.2374(4) 0.035(2) Uani 1 1 d . . . . .
H013 H 0.072310 0.301977 0.283108 0.042 Uiso 1 1 calc R . . . .
C014 C 0.9970(7) 0.3781(5) 0.3759(5) 0.038(2) Uani 1 1 d . . . . .
H014 H 0.969213 0.349100 0.349592 0.046 Uiso 1 1 calc R . . . .
C015 C 0.7649(7) 0.3399(4) 0.4057(5) 0.035(2) Uani 1 1 d . . . . .
H015 H 0.785168 0.340467 0.365328 0.042 Uiso 1 1 calc R . . . .
C016 C 0.3874(7) 0.4649(5) 0.5619(5) 0.041(3) Uani 1 1 d . . . . .
C017 C 1.6274(7) 0.2942(5) 0.8358(5) 0.038(3) Uani 1 1 d . . . . .
C018 C 1.4379(7) 0.3114(5) 0.8392(5) 0.039(3) Uani 1 1 d . . . . .
H018 H 1.448905 0.313709 0.885129 0.047 Uiso 1 1 calc R . . . .
C019 C 0.3316(7) 0.3313(5) 0.2208(5) 0.036(2) Uani 1 1 d . . . . .
H019 H 0.332517 0.332189 0.175904 0.044 Uiso 1 1 calc R . . . .
C01A C 0.5154(7) 0.1888(5) 0.5232(5) 0.039(3) Uani 1 1 d . . . . .
H01A H 0.561156 0.160386 0.533153 0.047 Uiso 1 1 calc R . . . .
C01B C 1.4066(7) 0.3009(5) 0.6994(5) 0.036(2) Uani 1 1 d . . . . .
H01B H 1.397266 0.296787 0.653809 0.043 Uiso 1 1 calc R . . . .
C01C C -0.0345(7) 0.3008(4) 0.1986(5) 0.034(2) Uani 1 1 d . . . . .
C01D C 0.9788(7) 0.3300(4) 0.5502(5) 0.033(2) Uani 1 1 d . . . . .
C01E C 0.3967(7) 0.3338(4) 0.3352(5) 0.031(2) Uani 1 1 d . . . . .
C01F C 0.6309(6) 0.3403(4) 0.4714(5) 0.030(2) Uani 1 1 d . . . . .
C01G C 1.0384(7) 0.4214(5) 0.4807(5) 0.038(2) Uani 1 1 d . . . . .
H01G H 1.039433 0.422411 0.525845 0.045 Uiso 1 1 calc R . . . .
C01H C 0.0238(7) 0.3167(5) 0.0981(5) 0.038(3) Uani 1 1 d . . . . .
H01H H 0.012233 0.319426 0.052267 0.046 Uiso 1 1 calc R . . . .
C01I C 0.4365(7) 0.4205(5) 0.5960(5) 0.041(3) Uani 1 1 d . . . . .
H01I H 0.441754 0.418022 0.641518 0.050 Uiso 1 1 calc R . . . .
C01J C 0.4259(7) 0.4276(4) 0.4612(5) 0.036(2) Uani 1 1 d . . . . .
H01J H 0.422699 0.430904 0.415990 0.043 Uiso 1 1 calc R . . . .
C01K C 1.5977(7) 0.2823(5) 0.7205(5) 0.037(2) Uani 1 1 d . . . . .
C01L C 0.3804(7) 0.2742(5) 0.4910(4) 0.035(2) Uani 1 1 d . . . . .
H01L H 0.334696 0.302578 0.480588 0.042 Uiso 1 1 calc R . . . .
C01M C 1.0670(6) 0.3257(4) 0.6008(4) 0.032(2) Uani 1 1 d . . . . .
C01N C 1.0371(8) 0.4207(5) 0.3481(5) 0.041(3) Uani 1 1 d . . . . .
H01N H 1.035918 0.420045 0.302877 0.049 Uiso 1 1 calc R . . . .
C01O C 1.0788(8) 0.4648(5) 0.4511(5) 0.040(2) Uani 1 1 d . . . . .
H01O H 1.105747 0.494172 0.477050 0.048 Uiso 1 1 calc R . . . .
C01P C 1.0473(7) 0.3284(5) 0.6634(5) 0.038(2) Uani 1 1 d . . . . .
C01Q C 0.3489(7) 0.2249(5) 0.5108(5) 0.038(3) Uani 1 1 d . . . . .
H01Q H 0.281188 0.220491 0.512309 0.045 Uiso 1 1 calc R . . . .
C01R C 0.1201(7) 0.3228(5) 0.1377(5) 0.039(3) Uani 1 1 d . . . . .
H01R H 0.173511 0.330691 0.117317 0.046 Uiso 1 1 calc R . . . .
C01S C 1.0744(7) 0.2663(5) 0.4369(5) 0.038(3) Uani 1 1 d . . . . .
H01S H 1.123276 0.293282 0.446998 0.046 Uiso 1 1 calc R . . . .
C01T C 1.0799(7) 0.4651(5) 0.3855(5) 0.039(2) Uani 1 1 d . . . . .
C01U C 1.0985(7) 0.2173(5) 0.4103(5) 0.043(3) Uani 1 1 d . . . . .
H01U H 1.163603 0.212372 0.403293 0.052 Uiso 1 1 calc R . . . .
C01V C 1.0287(8) 0.1757(5) 0.3940(5) 0.044(3) Uani 1 1 d . . . . .
C01W C 0.3848(7) 0.4679(5) 0.4956(5) 0.043(3) Uani 1 1 d . . . . .
H01W H 0.354437 0.497801 0.472259 0.052 Uiso 1 1 calc R . . . .
C01X C 0.5474(7) 0.2381(5) 0.5030(4) 0.037(3) Uani 1 1 d . . . . .
H01X H 0.614838 0.242318 0.500566 0.045 Uiso 1 1 calc R . . . .
C01Y C 0.3774(8) 0.1258(5) 0.5436(5) 0.042(3) Uani 1 1 d . . . . .
H01C H 0.428437 0.108442 0.577196 0.050 Uiso 1 1 calc R . . . .
H01D H 0.316975 0.130001 0.561405 0.050 Uiso 1 1 calc R . . . .
C01Z C 0.3370(7) 0.5061(5) 0.5986(5) 0.040(3) Uani 1 1 d . . . . .
H01E H 0.309307 0.534983 0.568333 0.048 Uiso 1 1 calc R . . . .
H01F H 0.387446 0.521830 0.633880 0.048 Uiso 1 1 calc R . . . .
C020 C 0.3539(8) 0.0898(5) 0.4838(5) 0.046(3) Uani 1 1 d . . . . .
H02A H 0.415067 0.085586 0.466780 0.056 Uiso 1 1 calc R . . . .
H02B H 0.304750 0.108211 0.449982 0.056 Uiso 1 1 calc R . . . .
C021 C 1.4059(8) 0.5652(6) 0.2355(6) 0.053(3) Uani 1 1 d . . . . .
H02C H 1.418956 0.596893 0.263760 0.064 Uiso 1 1 calc R . . . .
H02D H 1.357455 0.575324 0.195779 0.064 Uiso 1 1 calc R . . . .
C022 C 1.2685(8) 0.5389(5) 0.2964(5) 0.047(3) Uani 1 1 d . . . . .
H02E H 1.288580 0.566717 0.329739 0.056 Uiso 1 1 calc R . . . .
H02F H 1.220452 0.555027 0.259986 0.056 Uiso 1 1 calc R . . . .
C023 C 1.1258(9) 0.5109(5) 0.3544(6) 0.049(3) Uani 1 1 d . . . . .
H02G H 1.146961 0.538812 0.387382 0.059 Uiso 1 1 calc R . . . .
H02H H 1.074647 0.526357 0.319292 0.059 Uiso 1 1 calc R . . . .
C024 C 1.2170(8) 0.4940(5) 0.3256(5) 0.047(3) Uani 1 1 d . . . . .
H02I H 1.266359 0.476841 0.360355 0.057 Uiso 1 1 calc R . . . .
H02J H 1.194749 0.467043 0.291447 0.057 Uiso 1 1 calc R . . . .
C025 C 1.3604(8) 0.5210(6) 0.2714(6) 0.054(3) Uani 1 1 d . . . . .
H02K H 1.341877 0.490602 0.241592 0.065 Uiso 1 1 calc R . . . .
H02L H 1.411367 0.508480 0.308674 0.065 Uiso 1 1 calc R . . . .
C026 C 0.3137(9) 0.0344(5) 0.4937(5) 0.052(3) Uani 1 1 d . . . . .
H02M H 0.302945 0.015114 0.451840 0.062 Uiso 1 1 calc R . . . .
H02N H 0.248390 0.038346 0.505586 0.062 Uiso 1 1 calc R . . . .
C027 C 1.5044(8) 0.5474(6) 0.2165(6) 0.057(3) Uani 1 1 d . . . . .
H02O H 1.527339 0.575360 0.190893 0.085 Uiso 1 1 calc GR . . . .
H02P H 1.492860 0.514726 0.190785 0.085 Uiso 1 1 calc GR . . . .
H02Q H 1.554886 0.540870 0.255906 0.085 Uiso 1 1 calc GR . . . .
C028 C 0.9317(8) 0.1853(5) 0.4074(5) 0.044(3) Uani 1 1 d . . . . .
H028 H 0.883166 0.158062 0.399038 0.053 Uiso 1 1 calc R . . . .
C029 C 0.2520(8) 0.4816(5) 0.6282(5) 0.047(3) Uani 1 1 d . . . . .
H02R H 0.200390 0.467470 0.592333 0.057 Uiso 1 1 calc R . . . .
H02S H 0.279360 0.451275 0.656114 0.057 Uiso 1 1 calc R . . . .
C02A C 0.3640(9) -0.0606(5) 0.5401(5) 0.051(3) Uani 1 1 d . . . . .
H02T H 0.412599 -0.078163 0.574994 0.061 Uiso 1 1 calc R . . . .
H02U H 0.376941 -0.072842 0.498073 0.061 Uiso 1 1 calc R . . . .
C02B C 0.2025(8) 0.5203(6) 0.6685(5) 0.053(3) Uani 1 1 d . . . . .
H02V H 0.185626 0.553471 0.643501 0.064 Uiso 1 1 calc R . . . .
H02W H 0.139912 0.504332 0.675220 0.064 Uiso 1 1 calc R . . . .
C02C C 0.3803(8) 0.0005(6) 0.5455(6) 0.053(3) Uani 1 1 d . . . . .
H02X H 0.370403 0.012051 0.588586 0.063 Uiso 1 1 calc R . . . .
H02Y H 0.450139 0.007926 0.543857 0.063 Uiso 1 1 calc R . . . .
C02D C 0.2671(9) 0.5342(6) 0.7349(6) 0.055(3) Uani 1 1 d . . . . .
H02Z H 0.331091 0.548225 0.727985 0.066 Uiso 1 1 calc R . . . .
H H 0.281400 0.501012 0.760327 0.066 Uiso 1 1 calc R . . . .
C02E C 1.0489(10) 0.1231(6) 0.3630(7) 0.062(4) Uani 1 1 d . . . . .
H02 H 1.008599 0.122761 0.318303 0.074 Uiso 1 1 calc R . . . .
HA H 1.119266 0.123374 0.359327 0.074 Uiso 1 1 calc R . . . .
C02F C 0.2230(10) 0.5749(6) 0.7760(6) 0.060(4) Uani 1 1 d . . . . .
H0AA H 0.214708 0.609455 0.753258 0.072 Uiso 1 1 calc R . . . .
HB H 0.156808 0.562604 0.780879 0.072 Uiso 1 1 calc R . . . .
C02G C 0.2572(9) -0.0784(6) 0.5453(7) 0.063(4) Uani 1 1 d . . . . .
H1AA H 0.208643 -0.062400 0.509889 0.095 Uiso 1 1 calc GR . . . .
HC H 0.243834 -0.066717 0.587003 0.095 Uiso 1 1 calc GR . . . .
HD H 0.252344 -0.117123 0.542324 0.095 Uiso 1 1 calc GR . . . .
C02H C 1.0313(10) 0.0728(6) 0.3933(7) 0.068(4) Uani 1 1 d . . . . .
H2AA H 0.963579 0.073590 0.402136 0.081 Uiso 1 1 calc R . . . .
HE H 1.078315 0.070122 0.435659 0.081 Uiso 1 1 calc R . . . .
C02I C 0.8475(11) -0.0385(6) 0.3602(7) 0.068(4) Uani 1 1 d . . . . .
H3AA H 0.860059 -0.062802 0.326567 0.102 Uiso 1 1 calc GR . . . .
HF H 0.832662 -0.003047 0.341582 0.102 Uiso 1 1 calc GR . . . .
HG H 0.790908 -0.051373 0.377218 0.102 Uiso 1 1 calc GR . . . .
C02J C 0.2903(12) 0.5820(6) 0.8436(6) 0.072(4) Uani 1 1 d . . . . .
H4AA H 0.352420 0.598930 0.839149 0.108 Uiso 1 1 calc GR . . . .
HH H 0.304558 0.547220 0.864248 0.108 Uiso 1 1 calc GR . . . .
HI H 0.256700 0.604344 0.870346 0.108 Uiso 1 1 calc GR . . . .
C02K C 0.9396(10) -0.0358(7) 0.4156(6) 0.072(4) Uani 1 1 d . . . . .
H5AA H 0.932266 -0.005666 0.444383 0.087 Uiso 1 1 calc R . . . .
HJ H 0.943827 -0.068741 0.441511 0.087 Uiso 1 1 calc R . . . .
C02L C 1.0416(11) 0.0221(7) 0.3534(9) 0.082(5) Uani 1 1 d . . . . .
H6AA H 0.988456 0.021842 0.313749 0.099 Uiso 1 1 calc R . . . .
HK H 1.105949 0.023050 0.339732 0.099 Uiso 1 1 calc R . . . .
C02M C 1.0354(11) -0.0289(7) 0.3914(8) 0.077(5) Uani 1 1 d . . . . .
H7AA H 1.043081 -0.059504 0.363464 0.092 Uiso 1 1 calc R . . . .
HL H 1.091662 -0.029607 0.429247 0.092 Uiso 1 1 calc R . . . .


_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 C00T 1.719(10) . ?
S01 C01E 1.725(10) . ?
S02 C00Q 1.727(10) . ?
S02 C01P 1.728(10) . ?
S03 C00S 1.776(9) . ?
S03 C01M 1.738(9) . ?
S04 C00I 1.749(9) . ?
S04 C00K 1.755(9) . ?
O005 C01K 1.200(12) . ?
O006 C017 1.194(11) . ?
O007 C00P 1.211(12) . ?
O008 C012 1.223(11) . ?
N009 H009 0.8600 . ?
N009 C00P 1.386(12) . ?
N009 C012 1.372(12) . ?
N00A H00A 0.8600 . ?
N00A C017 1.415(13) . ?
N00A C01K 1.392(12) . ?
C00B C00V 1.537(14) . ?
C00B C014 1.413(13) . ?
C00B C01G 1.364(14) . ?
C00C C00K 1.427(13) . ?
C00C C015 1.406(13) . ?
C00C C01F 1.429(12) . ?
C00D C00R 1.379(13) . ?
C00D C01B 1.381(12) . ?
C00D C01K 1.483(13) . ?
C00E C00F 1.509(13) . ?
C00E C00G 1.554(14) . ?
C00E C00W 1.544(15) . ?
C00E C01F 1.527(11) . ?
C00F C00K 1.370(12) . ?
C00F C01E 1.425(13) . ?
C00G C00O 1.383(13) . ?
C00G C01J 1.397(14) . ?
C00H C00P 1.501(13) . ?
C00H C01C 1.379(14) . ?
C00H C01H 1.376(13) . ?
C00I C019 1.384(13) . ?
C00I C01E 1.396(14) . ?
C00J C00S 1.445(12) . ?
C00J C00Y 1.434(12) . ?
C00J C01B 1.417(13) . ?
C00L H00L 0.9300 . ?
C00L C00X 1.385(14) . ?
C00L C028 1.374(15) . ?
C00M C00T 1.500(12) . ?
C00M C013 1.391(13) . ?
C00M C01R 1.385(13) . ?
C00N C00V 1.560(12) . ?
C00N C00Z 1.405(13) . ?
C00N C015 1.374(13) . ?
C00O H00O 0.9300 . ?
C00O C01I 1.392(15) . ?
C00Q C00Z 1.445(12) . ?
C00Q C01D 1.376(13) . ?
C00R C017 1.503(12) . ?
C00R C018 1.376(13) . ?
C00S C011 1.357(13) . ?
C00T C019 1.393(12) . ?
C00U C01A 1.397(14) . ?
C00U C01Q 1.399(15) . ?
C00U C01Y 1.515(16) . ?
C00V C00X 1.526(15) . ?
C00V C01D 1.528(13) . ?
C00W C01L 1.410(13) . ?
C00W C01X 1.377(15) . ?
C00X C01S 1.389(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.375(14) . ?
C00Z C010 1.395(13) . ?
C010 H010 0.9300 . ?
C010 C01F 1.372(13) . ?
C011 H011 0.9300 . ?
C011 C01P 1.422(13) . ?
C012 C01C 1.506(13) . ?
C013 H013 0.9300 . ?
C013 C01C 1.376(13) . ?
C014 H014 0.9300 . ?
C014 C01N 1.363(15) . ?
C015 H015 0.9300 . ?
C016 C01I 1.395(16) . ?
C016 C01W 1.364(14) . ?
C016 C01Z 1.512(15) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01X 1.385(15) . ?
C01B H01B 0.9300 . ?
C01D C01M 1.416(13) . ?
C01G H01G 0.9300 . ?
C01G C01O 1.400(15) . ?
C01H H01H 0.9300 . ?
C01H C01R 1.393(13) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01W 1.403(15) . ?
C01L H01L 0.9300 . ?
C01L C01Q 1.378(15) . ?
C01M C01P 1.375(13) . ?
C01N H01N 0.9300 . ?
C01N C01T 1.397(15) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.358(14) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01U 1.395(16) . ?
C01T C023 1.496(15) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.388(16) . ?
C01V C028 1.415(15) . ?
C01V C02E 1.499(17) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01C 0.9700 . ?
C01Y H01D 0.9700 . ?
C01Y C020 1.500(15) . ?
C01Z H01E 0.9700 . ?
C01Z H01F 0.9700 . ?
C01Z C029 1.534(14) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C026 1.502(17) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C025 1.520(16) . ?
C021 C027 1.530(15) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 C024 1.501(16) . ?
C022 C025 1.508(15) . ?
C023 H02G 0.9700 . ?
C023 H02H 0.9700 . ?
C023 C024 1.535(15) . ?
C024 H02I 0.9700 . ?
C024 H02J 0.9700 . ?
C025 H02K 0.9700 . ?
C025 H02L 0.9700 . ?
C026 H02M 0.9700 . ?
C026 H02N 0.9700 . ?
C026 C02C 1.502(16) . ?
C027 H02O 0.9600 . ?
C027 H02P 0.9600 . ?
C027 H02Q 0.9600 . ?
C028 H028 0.9300 . ?
C029 H02R 0.9700 . ?
C029 H02S 0.9700 . ?
C029 C02B 1.513(15) . ?
C02A H02T 0.9700 . ?
C02A H02U 0.9700 . ?
C02A C02C 1.524(18) . ?
C02A C02G 1.534(16) . ?
C02B H02V 0.9700 . ?
C02B H02W 0.9700 . ?
C02B C02D 1.503(16) . ?
C02C H02X 0.9700 . ?
C02C H02Y 0.9700 . ?
C02D H02Z 0.9700 . ?
C02D H 0.9700 . ?
C02D C02F 1.515(17) . ?
C02E H02 0.9700 . ?
C02E HA 0.9700 . ?
C02E C02H 1.432(19) . ?
C02F H0AA 0.9700 . ?
C02F HB 0.9700 . ?
C02F C02J 1.509(18) . ?
C02G H1AA 0.9600 . ?
C02G HC 0.9600 . ?
C02G HD 0.9600 . ?
C02H H2AA 0.9700 . ?
C02H HE 0.9700 . ?
C02H C02L 1.52(2) . ?
C02I H3AA 0.9600 . ?
C02I HF 0.9600 . ?
C02I HG 0.9600 . ?
C02I C02K 1.506(17) . ?
C02J H4AA 0.9600 . ?
C02J HH 0.9600 . ?
C02J HI 0.9600 . ?
C02K H5AA 0.9700 . ?
C02K HJ 0.9700 . ?
C02K C02M 1.49(2) . ?
C02L H6AA 0.9700 . ?
C02L HK 0.9700 . ?
C02L C02M 1.49(2) . ?
C02M H7AA 0.9700 . ?
C02M HL 0.9700 . ?

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
C00T S01 C01E 91.1(4) . . ?
C00Q S02 C01P 89.3(5) . . ?
C01M S03 C00S 91.5(4) . . ?
C00I S04 C00K 90.2(4) . . ?
C00P N009 H009 123.8 . . ?
C012 N009 H009 123.8 . . ?
C012 N009 C00P 112.4(8) . . ?
C017 N00A H00A 123.2 . . ?
C01K N00A H00A 123.2 . . ?
C01K N00A C017 113.7(8) . . ?
C014 C00B C00V 119.9(9) . . ?
C01G C00B C00V 122.7(8) . . ?
C01G C00B C014 117.4(9) . . ?
C00K C00C C01F 105.0(8) . . ?
C015 C00C C00K 132.8(8) . . ?
C015 C00C C01F 122.1(8) . . ?
C00R C00D C01B 121.9(9) . . ?
C00R C00D C01K 110.4(8) . . ?
C01B C00D C01K 127.7(9) . . ?
C00F C00E C00G 114.2(8) . . ?
C00F C00E C00W 109.5(8) . . ?
C00F C00E C01F 101.4(7) . . ?
C00W C00E C00G 108.3(8) . . ?
C01F C00E C00G 110.7(8) . . ?
C01F C00E C00W 112.7(8) . . ?
C00K C00F C00E 109.0(8) . . ?
C00K C00F C01E 111.5(9) . . ?
C01E C00F C00E 139.5(9) . . ?
C00O C00G C00E 119.2(9) . . ?
C00O C00G C01J 118.7(10) . . ?
C01J C00G C00E 122.2(8) . . ?
C01C C00H C00P 107.9(8) . . ?
C01H C00H C00P 130.7(9) . . ?
C01H C00H C01C 121.3(8) . . ?
C019 C00I S04 133.6(8) . . ?
C019 C00I C01E 114.9(9) . . ?
C01E C00I S04 111.4(6) . . ?
C00Y C00J C00S 118.6(8) . . ?
C01B C00J C00S 122.5(8) . . ?
C01B C00J C00Y 118.8(8) . . ?
C00C C00K S04 133.0(7) . . ?
C00F C00K S04 113.4(7) . . ?
C00F C00K C00C 113.6(8) . . ?
C00X C00L H00L 118.9 . . ?
C028 C00L H00L 118.9 . . ?
C028 C00L C00X 122.2(9) . . ?
C013 C00M C00T 119.6(8) . . ?
C01R C00M C00T 121.1(9) . . ?
C01R C00M C013 119.3(8) . . ?
C00Z C00N C00V 110.9(8) . . ?
C015 C00N C00V 126.6(8) . . ?
C015 C00N C00Z 122.5(8) . . ?
C00G C00O H00O 119.7 . . ?
C00G C00O C01I 120.6(10) . . ?
C01I C00O H00O 119.7 . . ?
O007 C00P N009 125.3(9) . . ?
O007 C00P C00H 128.8(9) . . ?
N009 C00P C00H 105.9(8) . . ?
C00Z C00Q S02 134.9(8) . . ?
C01D C00Q S02 114.5(7) . . ?
C01D C00Q C00Z 110.6(9) . . ?
C00D C00R C017 107.5(8) . . ?
C018 C00R C00D 122.1(8) . . ?
C018 C00R C017 130.3(9) . . ?
C00J C00S S03 120.5(6) . . ?
C011 C00S S03 110.5(7) . . ?
C011 C00S C00J 129.0(8) . . ?
C00M C00T S01 121.8(7) . . ?
C019 C00T S01 113.2(7) . . ?
C019 C00T C00M 125.0(9) . . ?
C01A C00U C01Q 117.0(10) . . ?
C01A C00U C01Y 120.7(10) . . ?
C01Q C00U C01Y 121.8(9) . . ?
C00B C00V C00N 110.5(8) . . ?
C00X C00V C00B 112.3(8) . . ?
C00X C00V C00N 112.3(8) . . ?
C00X C00V C01D 109.7(8) . . ?
C01D C00V C00B 112.0(8) . . ?
C01D C00V C00N 99.4(7) . . ?
C01L C00W C00E 119.6(9) . . ?
C01X C00W C00E 122.1(9) . . ?
C01X C00W C01L 118.2(10) . . ?
C00L C00X C00V 121.7(8) . . ?
C00L C00X C01S 117.4(10) . . ?
C01S C00X C00V 120.8(9) . . ?
C00J C00Y H00Y 119.1 . . ?
C018 C00Y C00J 121.7(9) . . ?
C018 C00Y H00Y 119.1 . . ?
C00N C00Z C00Q 107.6(8) . . ?
C010 C00Z C00N 120.7(8) . . ?
C010 C00Z C00Q 131.7(9) . . ?
C00Z C010 H010 120.6 . . ?
C01F C010 C00Z 118.7(8) . . ?
C01F C010 H010 120.6 . . ?
C00S C011 H011 123.3 . . ?
C00S C011 C01P 113.4(9) . . ?
C01P C011 H011 123.3 . . ?
O008 C012 N009 126.2(9) . . ?
O008 C012 C01C 127.4(8) . . ?
N009 C012 C01C 106.3(8) . . ?
C00M C013 H013 121.1 . . ?
C01C C013 C00M 117.9(8) . . ?
C01C C013 H013 121.1 . . ?
C00B C014 H014 119.7 . . ?
C01N C014 C00B 120.6(10) . . ?
C01N C014 H014 119.7 . . ?
C00C C015 H015 121.9 . . ?
C00N C015 C00C 116.1(9) . . ?
C00N C015 H015 121.9 . . ?
C01I C016 C01Z 119.5(9) . . ?
C01W C016 C01I 117.3(10) . . ?
C01W C016 C01Z 123.2(10) . . ?
O006 C017 N00A 126.1(9) . . ?
O006 C017 C00R 129.6(10) . . ?
N00A C017 C00R 104.3(7) . . ?
C00R C018 H018 121.2 . . ?
C00Y C018 C00R 117.7(9) . . ?
C00Y C018 H018 121.2 . . ?
C00I C019 C00T 110.4(9) . . ?
C00I C019 H019 124.8 . . ?
C00T C019 H019 124.8 . . ?
C00U C01A H01A 119.6 . . ?
C01X C01A C00U 120.7(10) . . ?
C01X C01A H01A 119.6 . . ?
C00D C01B C00J 117.7(9) . . ?
C00D C01B H01B 121.2 . . ?
C00J C01B H01B 121.2 . . ?
C00H C01C C012 107.4(8) . . ?
C013 C01C C00H 122.1(9) . . ?
C013 C01C C012 130.3(9) . . ?
C00Q C01D C00V 111.4(8) . . ?
C00Q C01D C01M 110.2(9) . . ?
C01M C01D C00V 138.4(8) . . ?
C00F C01E S01 136.2(8) . . ?
C00I C01E S01 110.3(7) . . ?
C00I C01E C00F 113.4(9) . . ?
C00C C01F C00E 110.9(8) . . ?
C010 C01F C00C 119.6(8) . . ?
C010 C01F C00E 129.4(8) . . ?
C00B C01G H01G 119.5 . . ?
C00B C01G C01O 121.1(10) . . ?
C01O C01G H01G 119.5 . . ?
C00H C01H H01H 121.9 . . ?
C00H C01H C01R 116.2(8) . . ?
C01R C01H H01H 121.9 . . ?
C00O C01I C016 121.4(9) . . ?
C00O C01I H01I 119.3 . . ?
C016 C01I H01I 119.3 . . ?
C00G C01J H01J 120.4 . . ?
C00G C01J C01W 119.2(9) . . ?
C01W C01J H01J 120.4 . . ?
O005 C01K N00A 125.4(9) . . ?
O005 C01K C00D 130.5(9) . . ?
N00A C01K C00D 104.1(8) . . ?
C00W C01L H01L 120.2 . . ?
C01Q C01L C00W 119.6(10) . . ?
C01Q C01L H01L 120.2 . . ?
C01D C01M S03 136.3(7) . . ?
C01P C01M S03 110.7(7) . . ?
C01P C01M C01D 113.0(8) . . ?
C014 C01N H01N 119.1 . . ?
C014 C01N C01T 121.8(10) . . ?
C01T C01N H01N 119.1 . . ?
C01G C01O H01O 119.1 . . ?
C01T C01O C01G 121.8(10) . . ?
C01T C01O H01O 119.1 . . ?
C011 C01P S02 133.2(8) . . ?
C01M C01P S02 112.9(7) . . ?
C01M C01P C011 113.9(9) . . ?
C00U C01Q H01Q 118.7 . . ?
C01L C01Q C00U 122.5(9) . . ?
C01L C01Q H01Q 118.7 . . ?
C00M C01R C01H 123.1(9) . . ?
C00M C01R H01R 118.4 . . ?
C01H C01R H01R 118.4 . . ?
C00X C01S H01S 119.7 . . ?
C00X C01S C01U 120.7(10) . . ?
C01U C01S H01S 119.7 . . ?
C01N C01T C023 121.1(10) . . ?
C01O C01T C01N 117.2(10) . . ?
C01O C01T C023 121.7(10) . . ?
C01S C01U H01U 118.8 . . ?
C01V C01U C01S 122.3(10) . . ?
C01V C01U H01U 118.8 . . ?
C01U C01V C028 116.1(11) . . ?
C01U C01V C02E 124.7(10) . . ?
C028 C01V C02E 119.1(11) . . ?
C016 C01W C01J 122.7(11) . . ?
C016 C01W H01W 118.6 . . ?
C01J C01W H01W 118.6 . . ?
C00W C01X C01A 121.9(10) . . ?
C00W C01X H01X 119.1 . . ?
C01A C01X H01X 119.1 . . ?
C00U C01Y H01C 109.0 . . ?
C00U C01Y H01D 109.0 . . ?
H01C C01Y H01D 107.8 . . ?
C020 C01Y C00U 112.9(9) . . ?
C020 C01Y H01C 109.0 . . ?
C020 C01Y H01D 109.0 . . ?
C016 C01Z H01E 109.0 . . ?
C016 C01Z H01F 109.0 . . ?
C016 C01Z C029 112.9(10) . . ?
H01E C01Z H01F 107.8 . . ?
C029 C01Z H01E 109.0 . . ?
C029 C01Z H01F 109.0 . . ?
C01Y C020 H02A 108.1 . . ?
C01Y C020 H02B 108.1 . . ?
C01Y C020 C026 116.6(9) . . ?
H02A C020 H02B 107.3 . . ?
C026 C020 H02A 108.1 . . ?
C026 C020 H02B 108.1 . . ?
H02C C021 H02D 107.8 . . ?
C025 C021 H02C 109.1 . . ?
C025 C021 H02D 109.1 . . ?
C025 C021 C027 112.5(11) . . ?
C027 C021 H02C 109.1 . . ?
C027 C021 H02D 109.1 . . ?
H02E C022 H02F 107.7 . . ?
C024 C022 H02E 108.8 . . ?
C024 C022 H02F 108.8 . . ?
C024 C022 C025 113.9(11) . . ?
C025 C022 H02E 108.8 . . ?
C025 C022 H02F 108.8 . . ?
C01T C023 H02G 108.8 . . ?
C01T C023 H02H 108.8 . . ?
C01T C023 C024 113.6(10) . . ?
H02G C023 H02H 107.7 . . ?
C024 C023 H02G 108.8 . . ?
C024 C023 H02H 108.8 . . ?
C022 C024 C023 115.7(11) . . ?
C022 C024 H02I 108.4 . . ?
C022 C024 H02J 108.4 . . ?
C023 C024 H02I 108.4 . . ?
C023 C024 H02J 108.4 . . ?
H02I C024 H02J 107.4 . . ?
C021 C025 H02K 108.8 . . ?
C021 C025 H02L 108.8 . . ?
C022 C025 C021 113.8(11) . . ?
C022 C025 H02K 108.8 . . ?
C022 C025 H02L 108.8 . . ?
H02K C025 H02L 107.7 . . ?
C020 C026 H02M 108.5 . . ?
C020 C026 H02N 108.5 . . ?
C020 C026 C02C 115.1(10) . . ?
H02M C026 H02N 107.5 . . ?
C02C C026 H02M 108.5 . . ?
C02C C026 H02N 108.5 . . ?
C021 C027 H02O 109.5 . . ?
C021 C027 H02P 109.5 . . ?
C021 C027 H02Q 109.5 . . ?
H02O C027 H02P 109.5 . . ?
H02O C027 H02Q 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
C00L C028 C01V 121.2(10) . . ?
C00L C028 H028 119.4 . . ?
C01V C028 H028 119.4 . . ?
C01Z C029 H02R 108.5 . . ?
C01Z C029 H02S 108.5 . . ?
H02R C029 H02S 107.5 . . ?
C02B C029 C01Z 115.2(11) . . ?
C02B C029 H02R 108.5 . . ?
C02B C029 H02S 108.5 . . ?
H02T C02A H02U 107.7 . . ?
C02C C02A H02T 108.8 . . ?
C02C C02A H02U 108.8 . . ?
C02C C02A C02G 113.7(11) . . ?
C02G C02A H02T 108.8 . . ?
C02G C02A H02U 108.8 . . ?
C029 C02B H02V 108.7 . . ?
C029 C02B H02W 108.7 . . ?
H02V C02B H02W 107.6 . . ?
C02D C02B C029 114.0(10) . . ?
C02D C02B H02V 108.7 . . ?
C02D C02B H02W 108.7 . . ?
C026 C02C C02A 116.3(10) . . ?
C026 C02C H02X 108.2 . . ?
C026 C02C H02Y 108.2 . . ?
C02A C02C H02X 108.2 . . ?
C02A C02C H02Y 108.2 . . ?
H02X C02C H02Y 107.4 . . ?
C02B C02D H02Z 108.3 . . ?
C02B C02D H 108.3 . . ?
C02B C02D C02F 116.1(10) . . ?
H02Z C02D H 107.4 . . ?
C02F C02D H02Z 108.3 . . ?
C02F C02D H 108.3 . . ?
C01V C02E H02 107.3 . . ?
C01V C02E HA 107.3 . . ?
H02 C02E HA 106.9 . . ?
C02H C02E C01V 120.2(12) . . ?
C02H C02E H02 107.3 . . ?
C02H C02E HA 107.3 . . ?
C02D C02F H0AA 109.4 . . ?
C02D C02F HB 109.4 . . ?
H0AA C02F HB 108.0 . . ?
C02J C02F C02D 111.3(11) . . ?
C02J C02F H0AA 109.4 . . ?
C02J C02F HB 109.4 . . ?
C02A C02G H1AA 109.5 . . ?
C02A C02G HC 109.5 . . ?
C02A C02G HD 109.5 . . ?
H1AA C02G HC 109.5 . . ?
H1AA C02G HD 109.5 . . ?
HC C02G HD 109.5 . . ?
C02E C02H H2AA 108.4 . . ?
C02E C02H HE 108.4 . . ?
C02E C02H C02L 115.7(13) . . ?
H2AA C02H HE 107.4 . . ?
C02L C02H H2AA 108.4 . . ?
C02L C02H HE 108.4 . . ?
H3AA C02I HF 109.5 . . ?
H3AA C02I HG 109.5 . . ?
HF C02I HG 109.5 . . ?
C02K C02I H3AA 109.5 . . ?
C02K C02I HF 109.5 . . ?
C02K C02I HG 109.5 . . ?
C02F C02J H4AA 109.5 . . ?
C02F C02J HH 109.5 . . ?
C02F C02J HI 109.5 . . ?
H4AA C02J HH 109.5 . . ?
H4AA C02J HI 109.5 . . ?
HH C02J HI 109.5 . . ?
C02I C02K H5AA 109.0 . . ?
C02I C02K HJ 109.0 . . ?
H5AA C02K HJ 107.8 . . ?
C02M C02K C02I 113.0(12) . . ?
C02M C02K H5AA 109.0 . . ?
C02M C02K HJ 109.0 . . ?
C02H C02L H6AA 109.0 . . ?
C02H C02L HK 109.0 . . ?
H6AA C02L HK 107.8 . . ?
C02M C02L C02H 112.7(15) . . ?
C02M C02L H6AA 109.0 . . ?
C02M C02L HK 109.0 . . ?
C02K C02M C02L 114.8(13) . . ?
C02K C02M H7AA 108.6 . . ?
C02K C02M HL 108.6 . . ?
C02L C02M H7AA 108.6 . . ?
C02L C02M HL 108.6 . . ?
H7AA C02M HL 107.5 . . ?


_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IDTT_NI_H
_database_code_depnum_ccdc_archive 'CCDC 1864081'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H81 N2 O4 S4'
_chemical_formula_sum            'C92 H81 N2 O4 S4'
_chemical_formula_weight         1406.82
_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                   14.3142(10)
_cell_length_b                   16.7266(12)
_cell_length_c                   18.5616(11)
_cell_angle_alpha                105.723(6)
_cell_angle_beta                 109.469(6)
_cell_angle_gamma                90.336(6)
_cell_volume                     4010.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    99.98(17)
_cell_measurement_theta_max      71.5170
_cell_measurement_theta_min      2.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37804
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  31.00   0.50    5.00    --    0.00  72.00 -90.00   88
  2  ω    -67.00   9.00   0.50    5.00    --    0.00 -57.00  60.00  152
  3  ω    -88.00  13.00   0.50    5.00    --    0.00 -19.00 150.00  202
  4  ω     51.00  89.00   0.50    5.00    --    0.00  72.00 -90.00   76
  5  ω     -6.00  19.00   0.50    5.00    --    0.00  57.00 -60.00   50
  6  ω     -7.00  43.00   0.50   20.00    --    5.00  72.00  30.00  100
  7  ω   -178.00 -86.00   0.50   20.00    --  -98.80 -19.00  30.00  184
  8  ω   -111.00 -30.00   0.50   20.00    --  -98.80  72.00-150.00  162
  9  ω   -110.00 -30.00   0.50   20.00    --  -98.80  19.00  90.00  160
 10  ω   -113.00 -32.00   0.50   20.00    --  -98.80  72.00 -30.00  162
 11  ω   -107.00 -10.00   0.50   20.00    --  -98.80  72.00-180.00  194
 12  ω   -111.00 -86.00   0.50   20.00    --  -98.80 -19.00-180.00   50
 13  ω   -187.00 -95.00   0.50   20.00    --  -98.80 -19.00  90.00  184
 14  ω   -108.00 -28.00   0.50   20.00    --  -98.80  72.00  30.00  160
 15  ω    -94.00 -58.00   0.50   20.00    --  -98.80  72.00  60.00   72
 16  ω   -110.00 -44.00   0.50   20.00    --  -98.80  72.00 120.00  132
 17  ω   -109.00 -34.00   0.50   20.00    --  -98.80  72.00  90.00  150
 18  ω   -129.00-103.00   0.50   20.00    --  -98.80 -19.00 -30.00   52
 19  ω   -105.00 -73.00   0.50   20.00    --  -98.80  72.00-120.00   64
 20  ω    -44.00 -18.00   0.50   20.00    --  -98.80  72.00-120.00   52
 21  ω    -93.00 -58.00   0.50   20.00    --  -98.80  72.00   0.00   70
 22  ω   -101.00 -76.00   0.50   20.00    --  -98.80  72.00 -90.00   50
 23  ω   -103.00 -48.00   0.50   20.00    --  -98.80  72.00 150.00  110
 24  ω   -187.00-149.00   0.50   20.00    --  -98.80 -19.00-180.00   76
 25  ω   -173.00-144.00   0.50   20.00    --  -98.80 -19.00 -30.00   58
 26  ω   -112.00 -19.00   0.50   20.00    --  -98.80  19.00-150.00  186
 27  ω    -98.00 -10.00   0.50   20.00    --  -98.80  57.00 -60.00  176
 28  ω   -101.00 -26.00   0.50   20.00    --  -98.80  72.00 -55.83  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0866694000
_diffrn_orient_matrix_UB_12      -0.0206889000
_diffrn_orient_matrix_UB_13      -0.0313159000
_diffrn_orient_matrix_UB_21      0.0719014000
_diffrn_orient_matrix_UB_22      0.0122764000
_diffrn_orient_matrix_UB_23      0.0859819000
_diffrn_orient_matrix_UB_31      -0.0223490000
_diffrn_orient_matrix_UB_32      -0.0931753000
_diffrn_orient_matrix_UB_33      -0.0092238000
_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                5355
_reflns_number_total             13982
_reflns_odcompleteness_completeness 97.65
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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         1.140
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         13982
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1084
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.3849
_refine_special_details          ?
_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 bond restraints
 C02Y, C02W, C02U, C02Z
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C01W(H01A,H01B), C01Z(H01D,H01E), C029(H02A,H02B), C02B(H02D,H02E), C02C(H02F,
 H02G), C02D(H02H,H02I), C02F(H02K,H02L), C02H(H02M,H02N), C02I(H02O,H02P),
 C02J(H02Q,H02R), C02K(H02S,H02T), C02M(H02V,H02W), C02P(H02,HC), C02S(H0AA,HD),
  C02T(H1AA,HE), C02V(H3AA,HF), C02X(H5AA,HG)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), C00D(H00D), C00F(H00F), C00H(H00H), C00M(H00M),
 C00P(H00P), C00S(H00S), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C015(H015), C016(H016), C019(H019), C01C(H01C), C01F(H01F), C01H(H01H),
 C01O(H01O), C01U(H01U), C01X(H01X), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02C),
 C02E(H02J), C02L(H02U), C02U(H2AA), C02W(H4AA), C02Y(H6AA)
4.c Idealised Me refined as rotating group:
 C02N(H02X,H02Y,H), C02O(H02Z,HA,HB), C02Z(H7AA,HH,HI), C030(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   geom
_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 0.22063(14) 0.79687(13) 0.34582(12) 0.0412(5) Uani 1 1 d . . . . .
S02 S 0.67319(14) 0.64118(13) 0.81527(12) 0.0435(5) Uani 1 1 d . . . . .
S03 S 0.78344(14) 0.70112(12) 0.65234(12) 0.0399(5) Uani 1 1 d . . . . .
S04 S 0.33123(14) 0.85706(13) 0.18369(12) 0.0435(5) Uani 1 1 d . . . . .
O005 O 0.0884(5) 1.1430(4) -0.1068(4) 0.0589(17) Uani 1 1 d . . . . .
O006 O 1.0470(5) 0.6261(4) 1.2087(4) 0.0609(17) Uani 1 1 d . . . . .
O007 O -0.0419(5) 0.8733(4) -0.2090(4) 0.0552(16) Uani 1 1 d . . . . .
O008 O 0.9057(5) 0.3587(4) 1.1121(4) 0.0612(17) Uani 1 1 d . . . . .
N009 N 0.0266(5) 1.0065(4) -0.1562(5) 0.0493(18) Uani 1 1 d . . . . .
H009 H -0.0018 1.0139 -0.2023 0.059 Uiso 1 1 calc R . . . .
N00A N 0.9714(5) 0.4923(4) 1.1579(4) 0.0438(16) Uani 1 1 d . . . . .
H00A H 0.9980 0.4845 1.2040 0.053 Uiso 1 1 calc R . . . .
C00B C 0.1699(5) 0.9678(5) 0.0697(5) 0.0350(17) Uani 1 1 d . . . . .
C00C C 0.5011(5) 0.7890(5) 0.3561(5) 0.0382(18) Uani 1 1 d . . . . .
C00D C 0.1596(5) 0.8463(5) 0.1969(5) 0.043(2) Uani 1 1 d . . . . .
H00D H 0.0913 0.8454 0.1867 0.052 Uiso 1 1 calc R . . . .
C00E C 0.5072(6) 0.7094(5) 0.2915(5) 0.048(2) Uani 1 1 d . . . . .
C00F C 0.5951(6) 0.7520(5) 0.4881(5) 0.043(2) Uani 1 1 d . . . . .
H00F H 0.6559 0.7536 0.4803 0.052 Uiso 1 1 calc R . . . .
C00G C 0.5755(6) 0.8625(5) 0.3743(5) 0.043(2) Uani 1 1 d . . . . .
C00H C 0.0945(6) 0.8255(5) 0.0127(5) 0.047(2) Uani 1 1 d . . . . .
H00H H 0.0853 0.7727 0.0184 0.057 Uiso 1 1 calc R . . . .
C00I C 0.4187(5) 0.7682(4) 0.4467(4) 0.0296(16) Uani 1 1 d . . . . .
C00K C 0.3930(5) 0.8053(5) 0.3310(5) 0.043(2) Uani 1 1 d . . . . .
C00L C 0.6794(5) 0.6714(5) 0.7352(5) 0.0357(17) Uani 1 1 d . . . . .
C00M C 0.4992(6) 0.6317(5) 0.3022(5) 0.047(2) Uani 1 1 d . . . . .
H00M H 0.4914 0.6265 0.3485 0.056 Uiso 1 1 calc R . . . .
C00N C 0.2822(6) 0.5002(5) 0.5808(5) 0.0418(19) Uani 1 1 d . . . . .
C00O C 0.1536(6) 0.8855(5) 0.0764(5) 0.0393(18) Uani 1 1 d . . . . .
C00P C 0.7659(6) 0.4651(5) 0.8694(6) 0.050(2) Uani 1 1 d . . . . .
H00P H 0.7348 0.4724 0.8192 0.061 Uiso 1 1 calc R . . . .
C00Q C 0.4918(6) 0.7304(4) 0.5656(4) 0.0336(17) Uani 1 1 d . . . . .
C00R C 0.5011(6) 0.7113(5) 0.6425(5) 0.0395(18) Uani 1 1 d . . . . .
C00S C 0.5056(6) 0.8698(5) 0.6982(5) 0.0426(19) Uani 1 1 d . . . . .
H00S H 0.5136 0.8761 0.6523 0.051 Uiso 1 1 calc R . . . .
C00T C 0.3463(6) 0.7882(5) 0.3784(5) 0.0402(19) Uani 1 1 d . . . . .
C00U C 0.6091(6) 0.6924(5) 0.6699(4) 0.0372(18) Uani 1 1 d . . . . .
C00V C 0.8782(6) 0.5181(4) 1.0075(5) 0.0386(18) Uani 1 1 d . . . . .
C00W C 0.5857(6) 0.7315(5) 0.5547(5) 0.045(2) Uani 1 1 d . . . . .
C00X C 0.2041(5) 0.8661(5) 0.1519(5) 0.0361(18) Uani 1 1 d . . . . .
C00Y C 0.6564(6) 0.7083(4) 0.6215(4) 0.0361(18) Uani 1 1 d . . . . .
C00Z C 0.3713(7) 0.4885(5) 0.5714(5) 0.050(2) Uani 1 1 d . . . . .
H00Z H 0.3845 0.4347 0.5497 0.060 Uiso 1 1 calc R . . . .
C010 C 0.6697(7) 0.8537(6) 0.3662(6) 0.057(2) Uani 1 1 d . . . . .
H010 H 0.6851 0.8008 0.3442 0.068 Uiso 1 1 calc R . . . .
C011 C 0.1191(5) 0.9818(5) -0.0090(5) 0.042(2) Uani 1 1 d . . . . .
C012 C 0.7392(6) 0.9211(6) 0.3899(6) 0.054(2) Uani 1 1 d . . . . .
H012 H 0.8012 0.9129 0.3847 0.064 Uiso 1 1 calc R . . . .
C013 C 0.5059(7) 0.9392(6) 0.7570(6) 0.060(3) Uani 1 1 d . . . . .
H013 H 0.5134 0.9916 0.7500 0.072 Uiso 1 1 calc R . . . .
C014 C 0.2309(7) 0.8259(5) 0.2657(5) 0.047(2) Uani 1 1 d . . . . .
C015 C 0.2281(6) 1.0354(5) 0.1297(5) 0.046(2) Uani 1 1 d . . . . .
H015 H 0.2586 1.0283 0.1799 0.055 Uiso 1 1 calc R . . . .
C016 C 0.4450(6) 0.5558(5) 0.5935(5) 0.0394(18) Uani 1 1 d . . . . .
H016 H 0.5057 0.5465 0.5864 0.047 Uiso 1 1 calc R . . . .
C017 C 0.0574(6) 0.9157(6) -0.0726(6) 0.050(2) Uani 1 1 d . . . . .
C018 C 0.5094(6) 0.7698(5) 0.4351(5) 0.0411(19) Uani 1 1 d . . . . .
C019 C 0.4080(5) 0.7488(5) 0.5099(4) 0.0347(17) Uani 1 1 d . . . . .
H019 H 0.3462 0.7478 0.5162 0.042 Uiso 1 1 calc R . . . .
C01B C 0.4255(5) 0.6356(4) 0.6259(4) 0.0342(17) Uani 1 1 d . . . . .
C01C C 0.3335(6) 0.6481(5) 0.6318(5) 0.0403(18) Uani 1 1 d . . . . .
H01C H 0.3176 0.7020 0.6494 0.048 Uiso 1 1 calc R . . . .
C01E C 0.7775(5) 0.6768(4) 0.7349(5) 0.0345(17) Uani 1 1 d . . . . .
C01F C 0.5541(6) 0.9425(5) 0.4036(6) 0.052(2) Uani 1 1 d . . . . .
H01F H 0.4912 0.9509 0.4066 0.062 Uiso 1 1 calc R . . . .
C01G C 0.9443(6) 0.5834(5) 1.0713(5) 0.0385(18) Uani 1 1 d . . . . .
C01H C 0.2647(6) 0.5805(5) 0.6115(5) 0.048(2) Uani 1 1 d . . . . .
H01H H 0.2041 0.5898 0.6189 0.058 Uiso 1 1 calc R . . . .
C01I C 0.9932(6) 0.5717(6) 1.1519(6) 0.049(2) Uani 1 1 d . . . . .
C01J C 0.1345(6) 1.0608(5) -0.0167(5) 0.047(2) Uani 1 1 d . . . . .
C01K C 0.8608(6) 0.4391(5) 1.0193(5) 0.044(2) Uani 1 1 d . . . . .
C01L C 0.8488(5) 0.6098(6) 0.9234(5) 0.045(2) Uani 1 1 d . . . . .
C01M C 0.0828(6) 1.0743(6) -0.0971(5) 0.048(2) Uani 1 1 d . . . . .
C01N C 0.0106(6) 0.9298(5) -0.1507(5) 0.044(2) Uani 1 1 d . . . . .
C01O C 0.9616(7) 0.6598(5) 1.0598(5) 0.052(2) Uani 1 1 d . . . . .
H01O H 1.0044 0.7028 1.1012 0.062 Uiso 1 1 calc R . . . .
C01P C 0.7185(7) 1.0025(6) 0.4217(6) 0.059(3) Uani 1 1 d . . . . .
C01Q C 0.9106(7) 0.4246(6) 1.0966(6) 0.052(2) Uiso 1 1 d . U . . .
C01R C 0.4954(8) 0.9338(6) 0.8275(6) 0.060(3) Uani 1 1 d . . . . .
C01S C 0.3275(7) 0.8269(5) 0.2631(5) 0.046(2) Uani 1 1 d . . . . .
C01T C 0.8310(6) 0.5312(5) 0.9336(5) 0.0412(19) Uani 1 1 d . . . . .
C01U C 0.7502(6) 0.3904(5) 0.8836(6) 0.063(3) Uani 1 1 d . . . . .
H01U H 0.7073 0.3471 0.8427 0.075 Uiso 1 1 calc R . . . .
C01W C 0.7953(6) 1.0730(6) 0.4441(6) 0.060(2) Uani 1 1 d . . . . .
H01A H 0.8601 1.0551 0.4674 0.072 Uiso 1 1 calc R . . . .
H01B H 0.7848 1.1182 0.4852 0.072 Uiso 1 1 calc R . . . .
C01X C 0.6247(7) 1.0107(6) 0.4286(6) 0.053(2) Uani 1 1 d . . . . .
H01X H 0.6090 1.0635 0.4506 0.063 Uiso 1 1 calc R . . . .
C01Y C 0.4933(5) 0.7876(5) 0.7045(5) 0.0364(17) Uani 1 1 d . . . . .
C01Z C 0.7982(7) 1.1070(6) 0.3767(5) 0.054(2) Uani 1 1 d . . . . .
H01D H 0.7323 1.1217 0.3512 0.065 Uiso 1 1 calc R . . . .
H01E H 0.8129 1.0628 0.3372 0.065 Uiso 1 1 calc R . . . .
C020 C 0.8489(6) 0.6517(4) 0.7987(5) 0.0379(18) Uani 1 1 d . . . . .
H020 H 0.9164 0.6496 0.8064 0.045 Uiso 1 1 calc R . . . .
C021 C 0.5029(7) 0.5618(6) 0.2440(5) 0.048(2) Uani 1 1 d . . . . .
H021 H 0.4967 0.5098 0.2520 0.058 Uiso 1 1 calc R . . . .
C022 C 0.8020(6) 0.6312(5) 0.8469(5) 0.046(2) Uani 1 1 d . . . . .
C023 C 0.2442(7) 1.1119(5) 0.1206(6) 0.057(2) Uani 1 1 d . . . . .
H023 H 0.2850 1.1548 0.1633 0.069 Uiso 1 1 calc R . . . .
C024 C 0.0448(6) 0.8382(5) -0.0634(6) 0.053(2) Uani 1 1 d . . . . .
H024 H 0.0047 0.7947 -0.1060 0.063 Uiso 1 1 calc R . . . .
C025 C 0.4885(7) 0.7832(6) 0.7767(6) 0.055(2) Uani 1 1 d . . . . .
H025 H 0.4853 0.7309 0.7847 0.066 Uiso 1 1 calc R . . . .
C026 C 0.5217(8) 0.6440(7) 0.1654(6) 0.069(3) Uani 1 1 d . . . . .
H026 H 0.5281 0.6491 0.1186 0.082 Uiso 1 1 calc R . . . .
C027 C 0.5193(6) 0.7156(6) 0.2210(5) 0.048(2) Uani 1 1 d . . . . .
H027 H 0.5255 0.7674 0.2125 0.057 Uiso 1 1 calc R . . . .
C028 C 0.1979(7) 1.1248(6) 0.0450(6) 0.058(2) Uani 1 1 d . . . . .
H028 H 0.2100 1.1758 0.0369 0.070 Uiso 1 1 calc R . . . .
C029 C 0.8734(6) 1.1830(7) 0.4010(6) 0.062(3) Uani 1 1 d . . . . .
H02A H 0.8565 1.2276 0.4389 0.074 Uiso 1 1 calc R . . . .
H02B H 0.9385 1.1688 0.4290 0.074 Uiso 1 1 calc R . . . .
C02A C 0.7980(6) 0.3784(6) 0.9589(6) 0.057(3) Uani 1 1 d . . . . .
H02C H 0.7858 0.3274 0.9669 0.068 Uiso 1 1 calc R . . . .
C02B C 0.8821(7) 1.2163(7) 0.3363(7) 0.069(3) Uani 1 1 d . . . . .
H02D H 0.8184 1.2339 0.3098 0.082 Uiso 1 1 calc R . . . .
H02E H 0.8968 1.1717 0.2970 0.082 Uiso 1 1 calc R . . . .
C02C C 0.2038(7) 0.4240(6) 0.5540(6) 0.057(2) Uani 1 1 d . . . . .
H02F H 0.2194 0.3783 0.5163 0.068 Uiso 1 1 calc R . . . .
H02G H 0.1384 0.4387 0.5274 0.068 Uiso 1 1 calc R . . . .
C02D C 0.1214(8) 0.3241(7) 0.5985(6) 0.069(3) Uani 1 1 d . . . . .
H02H H 0.1336 0.2793 0.5579 0.082 Uiso 1 1 calc R . . . .
H02I H 0.0577 0.3429 0.5740 0.082 Uiso 1 1 calc R . . . .
C02E C 0.9139(7) 0.6709(6) 0.9855(6) 0.060(3) Uani 1 1 d . . . . .
H02J H 0.9265 0.7218 0.9774 0.072 Uiso 1 1 calc R . . . .
C02F C 0.9622(6) 1.2894(6) 0.3662(6) 0.059(3) Uani 1 1 d . . . . .
H02K H 0.9506 1.3323 0.4085 0.071 Uiso 1 1 calc R . . . .
H02L H 1.0267 1.2708 0.3885 0.071 Uiso 1 1 calc R . . . .
C02G C 0.5156(8) 0.5655(6) 0.1727(6) 0.063(3) Uani 1 1 d . . . . .
C02H C 0.3959(11) 1.0655(9) 0.8530(9) 0.102(4) Uani 1 1 d . . . . .
H02M H 0.4026 1.0775 0.8066 0.123 Uiso 1 1 calc R . . . .
H02N H 0.3327 1.0322 0.8365 0.123 Uiso 1 1 calc R . . . .
C02I C 0.1155(7) 0.2897(6) 0.6661(6) 0.060(2) Uani 1 1 d . . . . .
H02O H 0.1805 0.2745 0.6927 0.072 Uiso 1 1 calc R . . . .
H02P H 0.0994 0.3338 0.7050 0.072 Uiso 1 1 calc R . . . .
C02J C 0.2020(6) 0.3954(7) 0.6266(7) 0.061(3) Uani 1 1 d . . . . .
H02Q H 0.2661 0.3777 0.6518 0.073 Uiso 1 1 calc R . . . .
H02R H 0.1893 0.4416 0.6656 0.073 Uiso 1 1 calc R . . . .
C02K C 0.5231(10) 0.4859(8) 0.1149(7) 0.092(4) Uani 1 1 d . . . . .
H02S H 0.5353 0.4997 0.0711 0.110 Uiso 1 1 calc R . . . .
H02T H 0.4590 0.4526 0.0930 0.110 Uiso 1 1 calc R . . . .
C02L C 0.4884(8) 0.8521(6) 0.8370(6) 0.063(3) Uani 1 1 d . . . . .
H02U H 0.4838 0.8457 0.8840 0.076 Uiso 1 1 calc R . . . .
C02M C 0.4894(12) 1.0131(7) 0.8919(7) 0.103(5) Uani 1 1 d . . . . .
H02V H 0.5517 1.0489 0.9132 0.124 Uiso 1 1 calc R . . . .
H02W H 0.4792 0.9972 0.9354 0.124 Uiso 1 1 calc R . . . .
C02N C 0.0387(8) 0.1781(8) 0.7055(8) 0.089(4) Uani 1 1 d . . . . .
H02X H -0.0078 0.1286 0.6829 0.133 Uiso 1 1 calc GR . . . .
H02Y H 0.0188 0.2180 0.7441 0.133 Uiso 1 1 calc GR . . . .
H H 0.1040 0.1639 0.7310 0.133 Uiso 1 1 calc GR . . . .
C02O C 0.9637(8) 1.3262(7) 0.3010(7) 0.077(3) Uani 1 1 d . . . . .
H02Z H 0.9767 1.2843 0.2596 0.115 Uiso 1 1 calc GR . . . .
HA H 1.0150 1.3721 0.3225 0.115 Uiso 1 1 calc GR . . . .
HB H 0.9003 1.3456 0.2793 0.115 Uiso 1 1 calc GR . . . .
C02P C 0.0405(8) 0.2158(8) 0.6389(8) 0.079(4) Uani 1 1 d . . . . .
H02 H 0.0542 0.1731 0.5976 0.095 Uiso 1 1 calc R . . . .
HC H -0.0250 0.2320 0.6151 0.095 Uiso 1 1 calc R . . . .
C02S C 0.6044(7) 0.4309(7) 0.1478(7) 0.073(3) Uani 1 1 d . . . . .
H0AA H 0.6690 0.4635 0.1693 0.088 Uiso 1 1 calc R . . . .
HD H 0.5926 0.4163 0.1914 0.088 Uiso 1 1 calc R . . . .
C02T C 0.6075(9) 0.3536(7) 0.0878(8) 0.078(3) Uani 1 1 d . . . . .
H1AA H 0.5406 0.3248 0.0621 0.094 Uiso 1 1 calc R . . . .
HE H 0.6262 0.3689 0.0473 0.094 Uiso 1 1 calc R . . . .
C02U C 0.3146(14) 1.2812(11) 0.9307(11) 0.128(6) Uani 1 1 d . U . . .
H2AA H 0.3454 1.2943 0.9858 0.154 Uiso 1 1 calc R . . . .
C02V C 0.6740(9) 0.2958(8) 0.1165(10) 0.100(5) Uani 1 1 d . . . . .
H3AA H 0.6576 0.2865 0.1605 0.120 Uiso 1 1 calc R . . . .
HF H 0.7401 0.3260 0.1398 0.120 Uiso 1 1 calc R . . . .
C02W C 0.3263(10) 1.1990(10) 0.8833(11) 0.113(5) Uani 1 1 d . U . . .
H4AA H 0.2850 1.1801 0.8301 0.135 Uiso 1 1 calc R . . . .
C02X C 0.6848(11) 0.2124(9) 0.0683(10) 0.108(5) Uani 1 1 d . . . . .
H5AA H 0.7250 0.2204 0.0373 0.129 Uiso 1 1 calc R . . . .
HG H 0.6192 0.1877 0.0308 0.129 Uiso 1 1 calc R . . . .
C02Y C 0.3993(16) 1.1443(11) 0.9144(11) 0.166(9) Uani 1 1 d . U . . .
H6AA H 0.4428 1.1578 0.9670 0.199 Uiso 1 1 calc R . . . .
C02Z C 0.2647(13) 1.3380(12) 0.9026(15) 0.177(10) Uani 1 1 d . U . . .
H7AA H 0.1983 1.3139 0.8685 0.266 Uiso 1 1 calc GR . . . .
HH H 0.2974 1.3584 0.8726 0.266 Uiso 1 1 calc GR . . . .
HI H 0.2617 1.3834 0.9461 0.266 Uiso 1 1 calc GR . . . .
C030 C 0.7315(12) 0.1480(10) 0.1129(12) 0.145(8) Uani 1 1 d . . . . .
H03A H 0.7425 0.0999 0.0758 0.218 Uiso 1 1 calc GR . . . .
H03B H 0.6869 0.1315 0.1364 0.218 Uiso 1 1 calc GR . . . .
H03C H 0.7938 0.1729 0.1540 0.218 Uiso 1 1 calc GR . . . .


_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 C00T 1.717(8) . ?
S01 C014 1.733(8) . ?
S02 C00L 1.723(7) . ?
S02 C022 1.763(8) . ?
S03 C00Y 1.730(8) . ?
S03 C01E 1.717(8) . ?
S04 C00X 1.737(7) . ?
S04 C01S 1.699(8) . ?
O005 C01M 1.216(9) . ?
O006 C01I 1.211(11) . ?
O007 C01N 1.234(10) . ?
O008 C01Q 1.219(10) . ?
N009 H009 0.8600 . ?
N009 C01M 1.365(12) . ?
N009 C01N 1.338(10) . ?
N00A H00A 0.8600 . ?
N00A C01I 1.405(11) . ?
N00A C01Q 1.402(12) . ?
C00B C00O 1.441(10) . ?
C00B C011 1.483(10) . ?
C00B C015 1.379(12) . ?
C00C C00E 1.558(12) . ?
C00C C00G 1.509(11) . ?
C00C C00K 1.510(10) . ?
C00C C018 1.552(10) . ?
C00D H00D 0.9300 . ?
C00D C00X 1.310(11) . ?
C00D C014 1.471(10) . ?
C00E C00M 1.377(11) . ?
C00E C027 1.406(11) . ?
C00F H00F 0.9300 . ?
C00F C00W 1.416(11) . ?
C00F C018 1.384(10) . ?
C00G C010 1.410(11) . ?
C00G C01F 1.379(12) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.342(12) . ?
C00H C024 1.429(11) . ?
C00I C00T 1.466(9) . ?
C00I C018 1.387(10) . ?
C00I C019 1.354(9) . ?
C00K C00T 1.352(11) . ?
C00K C01S 1.434(10) . ?
C00L C00U 1.424(9) . ?
C00L C01E 1.407(9) . ?
C00M H00M 0.9300 . ?
C00M C021 1.374(12) . ?
C00N C00Z 1.352(11) . ?
C00N C01H 1.370(11) . ?
C00N C02C 1.550(12) . ?
C00O C00X 1.471(9) . ?
C00P H00P 0.9300 . ?
C00P C01T 1.430(12) . ?
C00P C01U 1.377(11) . ?
C00Q C00R 1.509(10) . ?
C00Q C00W 1.425(11) . ?
C00Q C019 1.398(9) . ?
C00R C00U 1.522(10) . ?
C00R C01B 1.555(11) . ?
C00R C01Y 1.503(11) . ?
C00S H00S 0.9300 . ?
C00S C013 1.360(12) . ?
C00S C01Y 1.424(10) . ?
C00U C00Y 1.367(11) . ?
C00V C01G 1.426(11) . ?
C00V C01K 1.431(10) . ?
C00V C01T 1.390(10) . ?
C00W C00Y 1.463(10) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.412(12) . ?
C010 H010 0.9300 . ?
C010 C012 1.372(13) . ?
C011 C017 1.407(13) . ?
C011 C01J 1.390(11) . ?
C012 H012 0.9300 . ?
C012 C01P 1.405(13) . ?
C013 H013 0.9300 . ?
C013 C01R 1.393(13) . ?
C014 C01S 1.399(12) . ?
C015 H015 0.9300 . ?
C015 C023 1.362(11) . ?
C016 H016 0.9300 . ?
C016 C01B 1.380(10) . ?
C017 C01N 1.466(10) . ?
C017 C024 1.370(11) . ?
C019 H019 0.9300 . ?
C01B C01C 1.369(10) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.378(11) . ?
C01E C020 1.446(9) . ?
C01F H01F 0.9300 . ?
C01F C01X 1.388(12) . ?
C01G C01I 1.492(11) . ?
C01G C01O 1.385(11) . ?
C01H H01H 0.9300 . ?
C01J C01M 1.509(11) . ?
C01J C028 1.384(13) . ?
C01K C01Q 1.461(12) . ?
C01K C02A 1.340(13) . ?
C01L C01T 1.412(11) . ?
C01L C022 1.497(11) . ?
C01L C02E 1.369(13) . ?
C01O H01O 0.9300 . ?
C01O C02E 1.384(12) . ?
C01P C01W 1.479(13) . ?
C01P C01X 1.394(12) . ?
C01R C02L 1.431(13) . ?
C01R C02M 1.551(14) . ?
C01U H01U 0.9300 . ?
C01U C02A 1.406(12) . ?
C01W H01A 0.9700 . ?
C01W H01B 0.9700 . ?
C01W C01Z 1.521(12) . ?
C01X H01X 0.9300 . ?
C01Y C025 1.387(11) . ?
C01Z H01D 0.9700 . ?
C01Z H01E 0.9700 . ?
C01Z C029 1.525(13) . ?
C020 H020 0.9300 . ?
C020 C022 1.389(11) . ?
C021 H021 0.9300 . ?
C021 C02G 1.413(13) . ?
C023 H023 0.9300 . ?
C023 C028 1.413(12) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02L 1.372(13) . ?
C026 H026 0.9300 . ?
C026 C027 1.362(12) . ?
C026 C02G 1.361(14) . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C029 H02A 0.9700 . ?
C029 H02B 0.9700 . ?
C029 C02B 1.494(12) . ?
C02A H02C 0.9300 . ?
C02B H02D 0.9700 . ?
C02B H02E 0.9700 . ?
C02B C02F 1.520(14) . ?
C02C H02F 0.9700 . ?
C02C H02G 0.9700 . ?
C02C C02J 1.554(12) . ?
C02D H02H 0.9700 . ?
C02D H02I 0.9700 . ?
C02D C02I 1.541(13) . ?
C02D C02J 1.507(14) . ?
C02E H02J 0.9300 . ?
C02F H02K 0.9700 . ?
C02F H02L 0.9700 . ?
C02F C02O 1.505(12) . ?
C02G C02K 1.496(15) . ?
C02H H02M 0.9700 . ?
C02H H02N 0.9700 . ?
C02H C02M 1.670(19) . ?
C02H C02Y 1.48(2) . ?
C02I H02O 0.9700 . ?
C02I H02P 0.9700 . ?
C02I C02P 1.490(15) . ?
C02J H02Q 0.9700 . ?
C02J H02R 0.9700 . ?
C02K H02S 0.9700 . ?
C02K H02T 0.9700 . ?
C02K C02S 1.555(15) . ?
C02L H02U 0.9300 . ?
C02M H02V 0.9700 . ?
C02M H02W 0.9700 . ?
C02N H02X 0.9600 . ?
C02N H02Y 0.9600 . ?
C02N H 0.9600 . ?
C02N C02P 1.540(14) . ?
C02O H02Z 0.9600 . ?
C02O HA 0.9600 . ?
C02O HB 0.9600 . ?
C02P H02 0.9700 . ?
C02P HC 0.9700 . ?
C02S H0AA 0.9700 . ?
C02S HD 0.9700 . ?
C02S C02T 1.472(14) . ?
C02T H1AA 0.9700 . ?
C02T HE 0.9700 . ?
C02T C02V 1.441(15) . ?
C02U H2AA 0.9300 . ?
C02U C02W 1.46(2) . ?
C02U C02Z 1.31(2) . ?
C02V H3AA 0.9700 . ?
C02V HF 0.9700 . ?
C02V C02X 1.479(17) . ?
C02W H4AA 0.9300 . ?
C02W C02Y 1.47(2) . ?
C02X H5AA 0.9700 . ?
C02X HG 0.9700 . ?
C02X C030 1.55(2) . ?
C02Y H6AA 0.9300 . ?
C02Z H7AA 0.9600 . ?
C02Z HH 0.9600 . ?
C02Z HI 0.9600 . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 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
C00T S01 C014 89.7(4) . . ?
C00L S02 C022 90.9(4) . . ?
C01E S03 C00Y 89.5(3) . . ?
C01S S04 C00X 92.2(4) . . ?
C01M N009 H009 116.2 . . ?
C01N N009 H009 116.2 . . ?
C01N N009 C01M 127.6(7) . . ?
C01I N00A H00A 116.6 . . ?
C01I N00A C01Q 126.8(7) . . ?
C01Q N00A H00A 116.6 . . ?
C00O C00B C011 117.2(7) . . ?
C015 C00B C00O 126.3(7) . . ?
C015 C00B C011 116.5(7) . . ?
C00G C00C C00E 115.2(7) . . ?
C00G C00C C018 109.1(7) . . ?
C00K C00C C00E 105.7(7) . . ?
C00K C00C C00G 115.7(6) . . ?
C00K C00C C018 98.2(6) . . ?
C018 C00C C00E 111.6(6) . . ?
C00X C00D H00D 124.2 . . ?
C00X C00D C014 111.6(7) . . ?
C014 C00D H00D 124.2 . . ?
C00M C00E C00C 120.2(7) . . ?
C00M C00E C027 119.1(8) . . ?
C027 C00E C00C 120.7(7) . . ?
C00W C00F H00F 121.6 . . ?
C018 C00F H00F 121.6 . . ?
C018 C00F C00W 116.9(8) . . ?
C010 C00G C00C 123.1(8) . . ?
C01F C00G C00C 119.8(7) . . ?
C01F C00G C010 117.1(8) . . ?
C00O C00H H00H 118.2 . . ?
C00O C00H C024 123.6(7) . . ?
C024 C00H H00H 118.2 . . ?
C018 C00I C00T 106.1(6) . . ?
C019 C00I C00T 131.6(6) . . ?
C019 C00I C018 122.2(6) . . ?
C00T C00K C00C 112.8(7) . . ?
C00T C00K C01S 113.6(7) . . ?
C01S C00K C00C 133.3(8) . . ?
C00U C00L S02 135.1(6) . . ?
C01E C00L S02 112.0(5) . . ?
C01E C00L C00U 113.0(7) . . ?
C00E C00M H00M 120.2 . . ?
C021 C00M C00E 119.7(8) . . ?
C021 C00M H00M 120.2 . . ?
C00Z C00N C01H 117.5(8) . . ?
C00Z C00N C02C 119.4(8) . . ?
C01H C00N C02C 123.0(7) . . ?
C00B C00O C00X 120.4(7) . . ?
C00H C00O C00B 119.7(7) . . ?
C00H C00O C00X 119.9(7) . . ?
C01T C00P H00P 120.8 . . ?
C01U C00P H00P 120.8 . . ?
C01U C00P C01T 118.3(8) . . ?
C00W C00Q C00R 110.9(6) . . ?
C019 C00Q C00R 129.1(7) . . ?
C019 C00Q C00W 120.0(6) . . ?
C00Q C00R C00U 101.1(6) . . ?
C00Q C00R C01B 110.2(7) . . ?
C00U C00R C01B 113.2(6) . . ?
C01Y C00R C00Q 111.3(6) . . ?
C01Y C00R C00U 106.6(7) . . ?
C01Y C00R C01B 113.6(6) . . ?
C013 C00S H00S 118.9 . . ?
C013 C00S C01Y 122.3(8) . . ?
C01Y C00S H00S 118.8 . . ?
C00I C00T S01 136.2(6) . . ?
C00K C00T S01 113.8(6) . . ?
C00K C00T C00I 110.0(6) . . ?
C00L C00U C00R 139.4(7) . . ?
C00Y C00U C00L 109.4(6) . . ?
C00Y C00U C00R 110.8(6) . . ?
C01G C00V C01K 120.0(7) . . ?
C01T C00V C01G 119.9(7) . . ?
C01T C00V C01K 120.1(7) . . ?
C00F C00W C00Q 120.4(7) . . ?
C00F C00W C00Y 133.1(8) . . ?
C00Q C00W C00Y 106.5(7) . . ?
C00D C00X S04 113.5(5) . . ?
C00D C00X C00O 125.3(7) . . ?
C00O C00X S04 120.9(5) . . ?
C00U C00Y S03 115.7(5) . . ?
C00U C00Y C00W 110.2(7) . . ?
C00W C00Y S03 134.0(6) . . ?
C00N C00Z H00Z 119.1 . . ?
C00N C00Z C016 121.8(8) . . ?
C016 C00Z H00Z 119.1 . . ?
C00G C010 H010 119.1 . . ?
C012 C010 C00G 121.8(9) . . ?
C012 C010 H010 119.1 . . ?
C017 C011 C00B 119.4(7) . . ?
C01J C011 C00B 118.0(8) . . ?
C01J C011 C017 122.6(8) . . ?
C010 C012 H012 119.4 . . ?
C010 C012 C01P 121.1(9) . . ?
C01P C012 H012 119.4 . . ?
C00S C013 H013 119.2 . . ?
C00S C013 C01R 121.5(9) . . ?
C01R C013 H013 119.2 . . ?
C00D C014 S01 134.2(7) . . ?
C01S C014 S01 113.9(6) . . ?
C01S C014 C00D 111.8(7) . . ?
C00B C015 H015 117.6 . . ?
C023 C015 C00B 124.7(8) . . ?
C023 C015 H015 117.6 . . ?
C00Z C016 H016 120.5 . . ?
C01B C016 C00Z 119.0(7) . . ?
C01B C016 H016 120.5 . . ?
C011 C017 C01N 118.6(7) . . ?
C024 C017 C011 121.2(8) . . ?
C024 C017 C01N 120.1(9) . . ?
C00F C018 C00C 125.7(7) . . ?
C00I C018 C00C 112.4(6) . . ?
C00I C018 C00F 121.9(7) . . ?
C00I C019 C00Q 118.6(7) . . ?
C00I C019 H019 120.7 . . ?
C00Q C019 H019 120.7 . . ?
C016 C01B C00R 119.6(7) . . ?
C01C C01B C00R 120.4(6) . . ?
C01C C01B C016 119.2(7) . . ?
C01B C01C H01C 120.1 . . ?
C01B C01C C01H 119.8(7) . . ?
C01H C01C H01C 120.1 . . ?
C00L C01E S03 112.3(5) . . ?
C00L C01E C020 113.5(7) . . ?
C020 C01E S03 133.8(5) . . ?
C00G C01F H01F 119.4 . . ?
C00G C01F C01X 121.2(8) . . ?
C01X C01F H01F 119.4 . . ?
C00V C01G C01I 120.8(7) . . ?
C01O C01G C00V 120.1(7) . . ?
C01O C01G C01I 119.0(8) . . ?
C00N C01H C01C 122.4(8) . . ?
C00N C01H H01H 118.8 . . ?
C01C C01H H01H 118.8 . . ?
O006 C01I N00A 121.5(8) . . ?
O006 C01I C01G 123.4(8) . . ?
N00A C01I C01G 115.1(8) . . ?
C011 C01J C01M 117.6(8) . . ?
C028 C01J C011 122.5(8) . . ?
C028 C01J C01M 119.9(8) . . ?
C00V C01K C01Q 120.4(8) . . ?
C02A C01K C00V 119.4(7) . . ?
C02A C01K C01Q 120.2(7) . . ?
C01T C01L C022 123.8(8) . . ?
C02E C01L C01T 119.7(8) . . ?
C02E C01L C022 116.5(8) . . ?
O005 C01M N009 122.7(7) . . ?
O005 C01M C01J 121.0(9) . . ?
N009 C01M C01J 116.2(7) . . ?
O007 C01N N009 121.4(7) . . ?
O007 C01N C017 121.3(7) . . ?
N009 C01N C017 117.3(8) . . ?
C01G C01O H01O 120.6 . . ?
C02E C01O C01G 118.7(8) . . ?
C02E C01O H01O 120.6 . . ?
C012 C01P C01W 118.7(9) . . ?
C01X C01P C012 116.7(8) . . ?
C01X C01P C01W 124.6(9) . . ?
O008 C01Q N00A 117.3(8) . . ?
O008 C01Q C01K 126.0(9) . . ?
N00A C01Q C01K 116.8(8) . . ?
C013 C01R C02L 117.2(9) . . ?
C013 C01R C02M 121.0(9) . . ?
C02L C01R C02M 121.8(8) . . ?
C00K C01S S04 140.1(7) . . ?
C014 C01S S04 110.8(6) . . ?
C014 C01S C00K 109.1(7) . . ?
C00V C01T C00P 119.7(7) . . ?
C00V C01T C01L 119.1(8) . . ?
C01L C01T C00P 121.3(7) . . ?
C00P C01U H01U 119.4 . . ?
C00P C01U C02A 121.2(8) . . ?
C02A C01U H01U 119.4 . . ?
C01P C01W H01A 108.3 . . ?
C01P C01W H01B 108.3 . . ?
C01P C01W C01Z 115.9(8) . . ?
H01A C01W H01B 107.4 . . ?
C01Z C01W H01A 108.3 . . ?
C01Z C01W H01B 108.3 . . ?
C01F C01X C01P 122.0(9) . . ?
C01F C01X H01X 119.0 . . ?
C01P C01X H01X 119.0 . . ?
C00S C01Y C00R 122.2(7) . . ?
C025 C01Y C00R 121.6(7) . . ?
C025 C01Y C00S 115.5(8) . . ?
C01W C01Z H01D 108.4 . . ?
C01W C01Z H01E 108.4 . . ?
C01W C01Z C029 115.6(8) . . ?
H01D C01Z H01E 107.4 . . ?
C029 C01Z H01D 108.4 . . ?
C029 C01Z H01E 108.4 . . ?
C01E C020 H020 125.0 . . ?
C022 C020 C01E 110.0(7) . . ?
C022 C020 H020 125.0 . . ?
C00M C021 H021 118.5 . . ?
C00M C021 C02G 122.9(8) . . ?
C02G C021 H021 118.5 . . ?
C01L C022 S02 118.3(6) . . ?
C020 C022 S02 113.5(6) . . ?
C020 C022 C01L 128.0(7) . . ?
C015 C023 H023 120.5 . . ?
C015 C023 C028 118.9(9) . . ?
C028 C023 H023 120.5 . . ?
C00H C024 H024 120.6 . . ?
C017 C024 C00H 118.8(8) . . ?
C017 C024 H024 120.6 . . ?
C01Y C025 H025 118.3 . . ?
C02L C025 C01Y 123.4(8) . . ?
C02L C025 H025 118.3 . . ?
C027 C026 H026 117.3 . . ?
C027 C026 C02G 125.5(10) . . ?
C02G C026 H026 117.3 . . ?
C00E C027 H027 120.8 . . ?
C026 C027 C00E 118.4(9) . . ?
C026 C027 H027 120.8 . . ?
C01J C028 C023 119.3(8) . . ?
C01J C028 H028 120.4 . . ?
C023 C028 H028 120.4 . . ?
C01Z C029 H02A 107.9 . . ?
C01Z C029 H02B 107.9 . . ?
H02A C029 H02B 107.2 . . ?
C02B C029 C01Z 117.5(9) . . ?
C02B C029 H02A 107.9 . . ?
C02B C029 H02B 107.9 . . ?
C01K C02A C01U 121.3(8) . . ?
C01K C02A H02C 119.4 . . ?
C01U C02A H02C 119.4 . . ?
C029 C02B H02D 108.9 . . ?
C029 C02B H02E 108.9 . . ?
C029 C02B C02F 113.4(10) . . ?
H02D C02B H02E 107.7 . . ?
C02F C02B H02D 108.9 . . ?
C02F C02B H02E 108.9 . . ?
C00N C02C H02F 109.4 . . ?
C00N C02C H02G 109.4 . . ?
C00N C02C C02J 111.1(8) . . ?
H02F C02C H02G 108.0 . . ?
C02J C02C H02F 109.4 . . ?
C02J C02C H02G 109.4 . . ?
H02H C02D H02I 107.7 . . ?
C02I C02D H02H 108.9 . . ?
C02I C02D H02I 108.9 . . ?
C02J C02D H02H 108.9 . . ?
C02J C02D H02I 108.9 . . ?
C02J C02D C02I 113.3(9) . . ?
C01L C02E C01O 122.5(8) . . ?
C01L C02E H02J 118.7 . . ?
C01O C02E H02J 118.7 . . ?
C02B C02F H02K 109.1 . . ?
C02B C02F H02L 109.1 . . ?
H02K C02F H02L 107.9 . . ?
C02O C02F C02B 112.3(9) . . ?
C02O C02F H02K 109.1 . . ?
C02O C02F H02L 109.1 . . ?
C021 C02G C02K 118.6(9) . . ?
C026 C02G C021 114.4(9) . . ?
C026 C02G C02K 127.0(10) . . ?
H02M C02H H02N 108.4 . . ?
C02M C02H H02M 110.0 . . ?
C02M C02H H02N 110.0 . . ?
C02Y C02H H02M 110.0 . . ?
C02Y C02H H02N 110.0 . . ?
C02Y C02H C02M 108.5(12) . . ?
C02D C02I H02O 108.7 . . ?
C02D C02I H02P 108.7 . . ?
H02O C02I H02P 107.6 . . ?
C02P C02I C02D 114.2(9) . . ?
C02P C02I H02O 108.7 . . ?
C02P C02I H02P 108.7 . . ?
C02C C02J H02Q 109.8 . . ?
C02C C02J H02R 109.8 . . ?
C02D C02J C02C 109.3(9) . . ?
C02D C02J H02Q 109.8 . . ?
C02D C02J H02R 109.8 . . ?
H02Q C02J H02R 108.3 . . ?
C02G C02K H02S 108.1 . . ?
C02G C02K H02T 108.1 . . ?
C02G C02K C02S 116.9(10) . . ?
H02S C02K H02T 107.3 . . ?
C02S C02K H02S 108.1 . . ?
C02S C02K H02T 108.1 . . ?
C01R C02L H02U 120.1 . . ?
C025 C02L C01R 119.9(8) . . ?
C025 C02L H02U 120.1 . . ?
C01R C02M C02H 110.7(10) . . ?
C01R C02M H02V 109.5 . . ?
C01R C02M H02W 109.5 . . ?
C02H C02M H02V 109.5 . . ?
C02H C02M H02W 109.5 . . ?
H02V C02M H02W 108.1 . . ?
H02X C02N H02Y 109.5 . . ?
H02X C02N H 109.5 . . ?
H02Y C02N H 109.5 . . ?
C02P C02N H02X 109.5 . . ?
C02P C02N H02Y 109.5 . . ?
C02P C02N H 109.5 . . ?
C02F C02O H02Z 109.5 . . ?
C02F C02O HA 109.5 . . ?
C02F C02O HB 109.5 . . ?
H02Z C02O HA 109.5 . . ?
H02Z C02O HB 109.5 . . ?
HA C02O HB 109.5 . . ?
C02I C02P C02N 114.3(11) . . ?
C02I C02P H02 108.7 . . ?
C02I C02P HC 108.7 . . ?
C02N C02P H02 108.7 . . ?
C02N C02P HC 108.7 . . ?
H02 C02P HC 107.6 . . ?
C02K C02S H0AA 108.8 . . ?
C02K C02S HD 108.8 . . ?
H0AA C02S HD 107.7 . . ?
C02T C02S C02K 113.9(10) . . ?
C02T C02S H0AA 108.8 . . ?
C02T C02S HD 108.8 . . ?
C02S C02T H1AA 108.2 . . ?
C02S C02T HE 108.2 . . ?
H1AA C02T HE 107.3 . . ?
C02V C02T C02S 116.5(12) . . ?
C02V C02T H1AA 108.2 . . ?
C02V C02T HE 108.2 . . ?
C02W C02U H2AA 117.0 . . ?
C02Z C02U H2AA 117.0 . . ?
C02Z C02U C02W 125.9(19) . . ?
C02T C02V H3AA 105.8 . . ?
C02T C02V HF 105.8 . . ?
C02T C02V C02X 126.0(14) . . ?
H3AA C02V HF 106.2 . . ?
C02X C02V H3AA 105.8 . . ?
C02X C02V HF 105.8 . . ?
C02U C02W H4AA 117.9 . . ?
C02U C02W C02Y 124.1(17) . . ?
C02Y C02W H4AA 117.9 . . ?
C02V C02X H5AA 107.8 . . ?
C02V C02X HG 107.8 . . ?
C02V C02X C030 118.0(14) . . ?
H5AA C02X HG 107.1 . . ?
C030 C02X H5AA 107.8 . . ?
C030 C02X HG 107.8 . . ?
C02H C02Y H6AA 123.7 . . ?
C02W C02Y C02H 112.6(15) . . ?
C02W C02Y H6AA 123.7 . . ?
C02U C02Z H7AA 109.5 . . ?
C02U C02Z HH 109.5 . . ?
C02U C02Z HI 109.5 . . ?
H7AA C02Z HH 109.5 . . ?
H7AA C02Z HI 109.5 . . ?
HH C02Z HI 109.5 . . ?
C02X C030 H03A 109.5 . . ?
C02X C030 H03B 109.5 . . ?
C02X C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 282.2 60.4 ?
2 0.000 0.500 0.500 261.6 60.3 ?

_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 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.560
