# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_(R)-ImNT
_database_code_depnum_ccdc_archive 'CCDC 1906044'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (R)-ImNT
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     R-ImNT
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.1382(2)
_cell_length_b                   12.8179(3)
_cell_length_c                   15.1854(3)
_cell_angle_alpha                85.684(2)
_cell_angle_beta                 78.373(2)
_cell_angle_gamma                89.276(2)
_cell_volume                     2307.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18649
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      62.9680
_cell_measurement_theta_min      3.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30459
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        62.847
_diffrn_reflns_theta_max         62.847
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.1652
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  46.00   1.00    3.00    --   22.00 -52.00 -23.10   90
  2  ω     20.00 110.00   1.00   12.00    --   83.03 -77.00 -90.00   90
  3  ω     32.00 122.00   1.00   12.00    --   83.03-125.00  90.00   90
  4  ω     34.00 110.00   1.00   12.00    --   83.03 -77.00 150.00   76
  5  ω     20.00  93.00   1.00   12.00    --   83.03 -57.00  60.00   73
  6  ω     19.00  44.00   1.00   12.00    --   50.00  79.00 -66.89   25
  7  ω     33.00  59.00   1.00   12.00    --   62.00  77.00 -44.16   26
  8  ω     54.00  81.00   1.00   12.00    --   83.03  77.00 -60.00   27
  9  ω     93.00 149.00   1.00   12.00    --   83.03  77.00 -60.00   56
 10  ω     96.00 142.00   1.00   12.00    --   83.03  77.00-150.00   46
 11  ω     94.00 125.00   1.00   12.00    --   54.00  76.00-162.79   31
 12  ω     92.00 141.00   1.00   12.00    --   83.03  77.00-180.00   49
 13  ω     94.00 136.00   1.00   12.00    --   83.03  77.00-120.00   42
 14  ω     99.00 152.00   1.00   12.00    --   83.03  77.00 -30.00   53
 15  ω     98.00 130.00   1.00   12.00    --   83.03  77.00  60.00   32
 16  ω    102.00 144.00   1.00   12.00    --   83.03 125.00 120.00   42
 17  ω     94.00 154.00   1.00   12.00    --   83.03  77.00  30.00   60
 18  ω     96.00 123.00   1.00   12.00    --   83.03  77.00 150.00   27
 19  ω     94.00 152.00   1.00   12.00    --   83.03  77.00 120.00   58
 20  ω     54.00  82.00   1.00   12.00    --   83.03  77.00  60.00   28
 21  ω     53.00  79.00   1.00   12.00    --   83.03  77.00  30.00   26
 22  ω     53.00 154.00   1.00   12.00    --   83.03  77.00   0.00  101
 23  ω     92.00 146.00   1.00   12.00    --   83.03  77.00 -90.00   54
 24  ω     54.00  81.00   1.00   12.00    --   83.03  77.00 -30.00   27
 25  ω     53.00  82.00   1.00   12.00    --   83.03  77.00 -90.00   29
 26  ω     53.00  80.00   1.00   12.00    --   83.03  77.00-150.00   27
 27  ω     53.00  84.00   1.00   12.00    --   83.03  77.00-180.00   31
 28  ω     53.00  84.00   1.00   12.00    --   83.03  77.00-120.00   31
 29  ω     32.00  62.00   1.00   12.00    --   62.00  75.00 -99.01   30
 30  ω     27.00  67.00   1.00   12.00    --   54.00  76.00-162.79   40
 31  ω     32.00  65.00   1.00   12.00    --   62.00  75.00-135.06   33
 32  ω     18.00  43.00   1.00   12.00    --   50.00  82.00-177.25   25
 33  ω    -14.00  71.00   1.00    3.00    --    0.00  37.00-180.00   85
 34  ω      1.00  47.00   1.00    3.00    --   22.00 -58.00-175.68   46
 35  ω     36.00  62.00   1.00   12.00    --   66.00  77.00 -20.43   26
 36  ω     37.00  62.00   1.00   12.00    --   66.00  77.00   4.37   25
 37  ω     36.00  72.00   1.00   12.00    --   66.00  76.00  36.75   36
 38  ω     53.00 153.00   1.00   12.00    --   83.03  77.00  90.00  100
 39  ω     53.00  83.00   1.00   12.00    --   83.03  77.00 150.00   30
 40  ω     53.00  80.00   1.00   12.00    --   83.03  77.00 120.00   27
 41  ω     41.00  66.00   1.00   12.00    --   70.00  77.00 107.71   25
 42  ω     37.00  64.00   1.00   12.00    --   66.00  75.00 146.25   27
 43  ω     36.00  70.00   1.00   12.00    --   66.00  75.00  87.56   34
 44  ω     18.00  44.00   1.00   12.00    --   50.00  82.00 108.82   26
 45  ω     14.00  39.00   1.00   12.00    --   46.00  83.00  49.94   25
 46  ω     14.00  39.00   1.00   12.00    --   46.00  83.00 -21.43   25
 47  ω    -25.00   0.00   1.00    3.00    --   26.00 120.00 -91.47   25
 48  ω    -30.00  -5.00   1.00    3.00    --   22.00 126.00  85.63   25
 49  ω    -56.00  19.00   1.00    3.00    --    0.00 -57.00  90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1203113000
_diffrn_orient_matrix_UB_12      -0.0242205000
_diffrn_orient_matrix_UB_13      0.0527595000
_diffrn_orient_matrix_UB_21      0.0190218000
_diffrn_orient_matrix_UB_22      0.0699599000
_diffrn_orient_matrix_UB_23      0.0737778000
_diffrn_orient_matrix_UB_31      -0.0442014000
_diffrn_orient_matrix_UB_32      0.0951132000
_diffrn_orient_matrix_UB_33      -0.0506031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                13566
_reflns_number_total             14132
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 6107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         14132
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.033
_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)+(0.0798P)²+3.4627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01B(H01B), C01R(H01R), C02A(H02D), C030(H030)
2.b Secondary CH2 refined with riding coordinates:
 C02D(H02F,H02G), C02Z(H02A,H02B), C031(H03Y,H), C03D(H03A,H03B), C03F(H03N,
 H03O), C03I(H03,HA), C03J(H0AA,HB), C03N(H03G,H03H), C03Q(H03W,H03X),
 C03S(H03I,H03J), C03T(H03C,H03D), C03W(H03K,H03L)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C011(H011), C012(H012), C014(H014), C016(H016), C018(H018),
 C01D(H01D), C01E(H01E), C01G(H01G), C01L(H01L), C01O(H01O), C01Q(H01Q),
 C01T(H01T), C01U(H01U), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021),
 C023(H023), C026(H026), C027(H027), C028(H028), C029(H029), C02B(H02C),
 C02C(H02E), C02G(H02H), C02H(H02I), C02I(H02J), C02K(H02K), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C032(H032), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039),
 C03A(H03E), C03C(H03F), C03E(H03Z), C03G(H03Q), C03K(H1AA), C03L(H03S),
 C03M(H03M), C03O(H03T), C03P(H03P), C03R(H03R), C03U(H03U), C03V(H03V)
;
_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 0.51557(12) 0.68808(12) 0.88192(10) 0.0271(3) Uani 1 1 d . . . . .
S002 S -0.19889(12) 0.83574(12) 0.73143(10) 0.0282(3) Uani 1 1 d . . . . .
S003 S 0.02262(14) 0.32530(12) -0.08969(11) 0.0343(4) Uani 1 1 d . . . . .
S004 S 0.30632(14) 0.22659(13) 0.72248(12) 0.0354(4) Uani 1 1 d . . . . .
O005 O 0.7932(4) 0.3218(3) 0.3839(3) 0.0317(10) Uani 1 1 d . . . . .
O006 O 1.0208(3) 0.3055(3) 0.5915(3) 0.0305(10) Uani 1 1 d . . . . .
O007 O 0.3510(4) 0.7944(4) 0.4448(3) 0.0313(10) Uani 1 1 d . . . . .
O008 O 0.5287(3) 0.7875(4) 0.6833(3) 0.0318(10) Uani 1 1 d . . . . .
O009 O 0.6671(4) 0.2278(4) 0.0204(3) 0.0373(11) Uani 1 1 d . . . . .
O00A O 0.3517(4) 0.2537(4) 0.2415(3) 0.0363(11) Uani 1 1 d . . . . .
N00B N 0.9299(4) 0.3247(4) 0.4705(3) 0.0249(11) Uani 1 1 d . . . . .
N00C N 1.0717(4) 0.7863(4) 1.0867(3) 0.0219(10) Uani 1 1 d . . . . .
N00D N 0.4628(4) 0.7771(4) 0.5518(3) 0.0232(10) Uani 1 1 d . . . . .
O00E O 1.2050(3) 0.7811(4) 0.9544(3) 0.0313(10) Uani 1 1 d . . . . .
O00F O 0.9050(3) 0.7701(4) 1.1918(3) 0.0354(11) Uani 1 1 d . . . . .
N00G N 0.1947(4) 0.4581(4) -0.0392(3) 0.0243(11) Uani 1 1 d . . . . .
N00H N 0.7064(4) 0.5865(4) 0.9472(3) 0.0255(11) Uani 1 1 d . . . . .
N00I N 0.5132(4) 0.1003(4) 0.6641(3) 0.0250(11) Uani 1 1 d . . . . .
N00J N 0.0125(4) 0.9602(4) 0.6926(3) 0.0239(11) Uani 1 1 d . . . . .
N00K N 0.5250(4) 0.2321(4) 0.1483(4) 0.0268(11) Uani 1 1 d . . . . .
C00L C 0.8250(5) 0.2978(5) 0.4534(4) 0.0240(13) Uani 1 1 d . . . . .
C00M C 0.9405(5) 0.2892(4) 0.5584(4) 0.0221(12) Uani 1 1 d . . . . .
C00N C 0.4829(5) 0.3455(5) -0.0714(4) 0.0272(13) Uani 1 1 d . . . . .
H00N H 0.5455 0.3388 -0.1174 0.033 Uiso 1 1 calc R . . . .
C00O C 0.8065(5) 0.6360(4) 0.9544(4) 0.0203(12) Uani 1 1 d . . . . .
C00P C 0.5728(5) 0.2529(5) 0.0554(4) 0.0281(14) Uani 1 1 d . . . . .
C00Q C 0.4537(5) 0.8012(5) 0.6418(4) 0.0223(12) Uani 1 1 d . . . . .
C00R C 1.0105(5) 0.7260(4) 0.9645(4) 0.0202(12) Uani 1 1 d . . . . .
C00S C 0.6199(5) 0.1464(4) 0.6423(4) 0.0218(12) Uani 1 1 d . . . . .
C00T C 0.4848(5) 0.3076(4) 0.0150(4) 0.0237(13) Uani 1 1 d . . . . .
C00U C 0.9215(5) 0.7187(4) 1.0386(4) 0.0204(12) Uani 1 1 d . . . . .
C00V C 0.1216(5) 0.9206(4) 0.6837(4) 0.0219(12) Uani 1 1 d . . . . .
C00W C 0.3400(5) 0.8443(4) 0.6700(4) 0.0211(12) Uani 1 1 d . . . . .
C00X C 0.8346(5) 0.2338(4) 0.5999(4) 0.0210(12) Uani 1 1 d . . . . .
C00Y C 0.2906(5) 0.4058(4) -0.0200(4) 0.0215(12) Uani 1 1 d . . . . .
C00Z C 0.7647(5) 0.2392(4) 0.5374(4) 0.0216(12) Uani 1 1 d . . . . .
C010 C 0.5364(5) 0.6143(5) 0.4824(4) 0.0266(13) Uani 1 1 d . . . . .
C011 C -0.2269(5) 0.9324(5) 0.8898(4) 0.0292(14) Uani 1 1 d . . . . .
H011 H -0.2923 0.8929 0.9085 0.035 Uiso 1 1 calc R . . . .
C012 C 0.4114(5) 0.6358(5) 1.0572(4) 0.0271(14) Uani 1 1 d . . . . .
H012 H 0.3471 0.6661 1.0420 0.033 Uiso 1 1 calc R . . . .
C013 C 0.5752(5) 0.0500(5) 0.1844(4) 0.0217(12) Uani 1 1 d . . . . .
C014 C 0.9971(5) 0.6931(5) 0.8840(4) 0.0226(12) Uani 1 1 d . . . . .
H014 H 1.0551 0.7006 0.8335 0.027 Uiso 1 1 calc R . . . .
C015 C 0.5108(5) 0.6339(5) 0.9930(4) 0.0239(13) Uani 1 1 d . . . . .
C016 C 0.8196(5) 0.6751(5) 1.0348(4) 0.0235(12) Uani 1 1 d . . . . .
H016 H 0.7608 0.6719 1.0848 0.028 Uiso 1 1 calc R . . . .
C017 C 1.1014(5) 0.5633(4) 0.4487(4) 0.0212(12) Uani 1 1 d . . . . .
C018 C 0.7976(5) 0.1860(4) 0.6849(4) 0.0237(13) Uani 1 1 d . . . . .
H018 H 0.8434 0.1825 0.7272 0.028 Uiso 1 1 calc R . . . .
C019 C 0.3662(5) 0.8057(5) 0.5193(4) 0.0224(12) Uani 1 1 d . . . . .
C01A C 0.0908(5) 0.4506(5) 0.0263(4) 0.0247(13) Uani 1 1 d . . . . .
C01B C 0.5612(5) 0.7256(5) 0.5020(4) 0.0272(13) Uani 1 1 d . . . . .
H01B H 0.6158 0.7194 0.5417 0.033 Uiso 1 1 calc R . . . .
C01C C 0.2873(5) 0.8500(4) 0.5970(4) 0.0199(12) Uani 1 1 d . . . . .
C01D C 0.2933(5) 0.3646(4) 0.0678(4) 0.0225(12) Uani 1 1 d . . . . .
H01D H 0.2313 0.3695 0.1145 0.027 Uiso 1 1 calc R . . . .
C01E C 0.4090(5) 0.5924(5) 1.1438(5) 0.0327(15) Uani 1 1 d . . . . .
H01E H 0.3436 0.5962 1.1876 0.039 Uiso 1 1 calc R . . . .
C01F C 1.0034(5) 0.5041(4) 0.4579(4) 0.0219(12) Uani 1 1 d . . . . .
C01G C 0.3861(5) 0.3939(5) -0.0894(4) 0.0251(13) Uani 1 1 d . . . . .
H01G H 0.3839 0.4191 -0.1481 0.030 Uiso 1 1 calc R . . . .
C01H C 0.9586(5) 0.7599(5) 1.1166(4) 0.0236(13) Uani 1 1 d . . . . .
C01I C -0.1570(5) 0.9196(5) 0.8054(4) 0.0229(12) Uani 1 1 d . . . . .
C01J C 0.6637(5) -0.0165(4) 0.1943(4) 0.0230(12) Uani 1 1 d . . . . .
C01K C -0.0578(5) 0.9766(5) 0.7787(4) 0.0227(12) Uani 1 1 d . . . . .
C01L C -0.0313(6) 1.0508(5) 0.8340(4) 0.0297(14) Uani 1 1 d . . . . .
H01L H 0.0335 1.0912 0.8157 0.036 Uiso 1 1 calc R . . . .
C01M C 1.1208(5) 0.9436(5) 1.1567(4) 0.0243(13) Uani 1 1 d . . . . .
C01N C 0.6037(5) 0.5922(5) 0.8259(4) 0.0260(13) Uani 1 1 d . . . . .
C01O C 0.1736(5) 0.9100(5) 0.7594(4) 0.0250(13) Uani 1 1 d . . . . .
H01O H 0.1338 0.9288 0.8149 0.030 Uiso 1 1 calc R . . . .
C01P C 1.1088(5) 0.7677(5) 0.9952(4) 0.0228(12) Uani 1 1 d . . . . .
C01Q C 0.4857(5) 0.0126(5) 0.1502(5) 0.0304(14) Uani 1 1 d . . . . .
H01Q H 0.4261 0.0568 0.1436 0.037 Uiso 1 1 calc R . . . .
C01R C 1.1449(5) 0.8293(5) 1.1402(4) 0.0229(12) Uani 1 1 d . . . . .
H01R H 1.2216 0.8266 1.1045 0.027 Uiso 1 1 calc R . . . .
C01S C 0.3431(5) 0.1669(5) 0.6194(4) 0.0265(13) Uani 1 1 d . . . . .
C01T C 0.3106(5) 0.1134(5) 0.8826(4) 0.0323(15) Uani 1 1 d . . . . .
H01T H 0.2463 0.1503 0.9063 0.039 Uiso 1 1 calc R . . . .
C01U C 0.6608(5) -0.1191(5) 0.1706(4) 0.0298(14) Uani 1 1 d . . . . .
H01U H 0.7192 -0.1644 0.1784 0.036 Uiso 1 1 calc R . . . .
C01V C -0.1465(5) 0.9111(4) 0.6300(4) 0.0222(12) Uani 1 1 d . . . . .
C01W C 0.4589(5) 0.0765(5) 0.7569(4) 0.0250(13) Uani 1 1 d . . . . .
C01X C -0.0050(5) 1.0248(5) 0.5393(4) 0.0267(13) Uani 1 1 d . . . . .
H01X H 0.0606 1.0637 0.5330 0.032 Uiso 1 1 calc R . . . .
C01Y C 0.6906(5) 0.1432(5) 0.7057(4) 0.0260(13) Uani 1 1 d . . . . .
H01Y H 0.6646 0.1115 0.7631 0.031 Uiso 1 1 calc R . . . .
C01Z C 0.6907(5) 0.5502(5) 0.8643(4) 0.0246(13) Uani 1 1 d . . . . .
C020 C 0.9027(5) 0.5389(5) 0.5085(5) 0.0331(15) Uani 1 1 d . . . . .
H020 H 0.8372 0.5003 0.5131 0.040 Uiso 1 1 calc R . . . .
C021 C 0.9954(6) 0.6897(5) 0.5432(5) 0.0372(16) Uani 1 1 d . . . . .
H021 H 0.9933 0.7516 0.5717 0.045 Uiso 1 1 calc R . . . .
C022 C 0.4407(5) 0.1084(5) 0.6005(4) 0.0262(13) Uani 1 1 d . . . . .
C023 C 0.8952(5) 0.6482(5) 0.8786(4) 0.0239(13) Uani 1 1 d . . . . .
H023 H 0.8853 0.6258 0.8239 0.029 Uiso 1 1 calc R . . . .
C024 C 0.1808(5) 0.4800(4) -0.1297(4) 0.0230(12) Uani 1 1 d . . . . .
C025 C -0.0455(5) 0.9652(5) 0.6190(4) 0.0233(12) Uani 1 1 d . . . . .
C026 C 0.6588(5) 0.1971(4) 0.5560(4) 0.0225(12) Uani 1 1 d . . . . .
H026 H 0.6137 0.2018 0.5131 0.027 Uiso 1 1 calc R . . . .
C027 C 1.0799(5) 1.0095(5) 1.0932(4) 0.0316(14) Uani 1 1 d . . . . .
H027 H 1.0639 0.9824 1.0420 0.038 Uiso 1 1 calc R . . . .
C028 C 0.1802(5) 0.8877(4) 0.6013(4) 0.0221(12) Uani 1 1 d . . . . .
H028 H 0.1474 0.8914 0.5508 0.026 Uiso 1 1 calc R . . . .
C029 C 0.5026(5) 0.5436(5) 1.1658(5) 0.0316(14) Uani 1 1 d . . . . .
H029 H 0.4996 0.5133 1.2238 0.038 Uiso 1 1 calc R . . . .
C02A C 0.5722(5) 0.1622(5) 0.2113(4) 0.0270(13) Uani 1 1 d . . . . .
H02D H 0.5204 0.1630 0.2697 0.032 Uiso 1 1 calc R . . . .
C02B C -0.2055(5) 0.9153(5) 0.5605(4) 0.0299(14) Uani 1 1 d . . . . .
H02C H -0.2744 0.8812 0.5683 0.036 Uiso 1 1 calc R . . . .
C02C C 0.2388(5) 0.5622(5) -0.1842(4) 0.0284(14) Uani 1 1 d . . . . .
H02E H 0.2877 0.6038 -0.1620 0.034 Uiso 1 1 calc R . . . .
C02D C 0.7383(6) 0.1179(5) 0.2814(5) 0.0344(15) Uani 1 1 d . . . . .
H02F H 0.8071 0.1449 0.2945 0.041 Uiso 1 1 calc R . . . .
H02G H 0.6868 0.1003 0.3382 0.041 Uiso 1 1 calc R . . . .
C02E C 0.3903(5) 0.3169(4) 0.0823(4) 0.0231(12) Uani 1 1 d . . . . .
C02F C 0.6063(5) 0.5878(4) 1.0154(4) 0.0217(12) Uani 1 1 d . . . . .
C02G C 0.8991(6) 0.6305(5) 0.5522(5) 0.0393(17) Uani 1 1 d . . . . .
H02H H 0.8320 0.6519 0.5873 0.047 Uiso 1 1 calc R . . . .
C02H C 1.0945(5) 0.6566(5) 0.4919(5) 0.0306(14) Uani 1 1 d . . . . .
H02I H 1.1588 0.6974 0.4858 0.037 Uiso 1 1 calc R . . . .
C02I C 0.4475(6) -0.0195(5) 0.9004(5) 0.0335(15) Uani 1 1 d . . . . .
H02J H 0.4757 -0.0705 0.9367 0.040 Uiso 1 1 calc R . . . .
C02J C 0.0042(5) 0.3901(5) 0.0112(5) 0.0280(13) Uani 1 1 d . . . . .
C02K C 0.2747(6) 0.1802(6) 0.5558(5) 0.0363(16) Uani 1 1 d . . . . .
H02K H 0.2084 0.2184 0.5683 0.044 Uiso 1 1 calc R . . . .
C02L C 0.5988(6) 0.5712(6) 0.4062(5) 0.0352(15) Uani 1 1 d . . . . .
C02M C 0.4363(7) 0.4514(6) 0.5274(5) 0.0416(17) Uani 1 1 d . . . . .
H02M H 0.3824 0.4119 0.5681 0.050 Uiso 1 1 calc R . . . .
C02N C 0.5726(6) -0.1550(5) 0.1357(4) 0.0320(14) Uani 1 1 d . . . . .
H02N H 0.5728 -0.2233 0.1188 0.038 Uiso 1 1 calc R . . . .
C02O C 0.7574(5) 0.4723(5) 0.8226(5) 0.0321(15) Uani 1 1 d . . . . .
H02O H 0.8139 0.4419 0.8491 0.039 Uiso 1 1 calc R . . . .
C02P C 0.4006(6) 0.0739(5) 0.4572(5) 0.0349(15) Uani 1 1 d . . . . .
H02P H 0.4193 0.0420 0.4031 0.042 Uiso 1 1 calc R . . . .
C02Q C 0.4844(5) -0.0887(5) 0.1262(5) 0.0319(15) Uani 1 1 d . . . . .
H02Q H 0.4243 -0.1125 0.1036 0.038 Uiso 1 1 calc R . . . .
C02R C 0.6014(5) 0.5396(5) 1.1016(4) 0.0280(14) Uani 1 1 d . . . . .
H02R H 0.6640 0.5050 1.1160 0.034 Uiso 1 1 calc R . . . .
C02S C 0.4676(5) 0.0590(5) 0.5207(4) 0.0289(14) Uani 1 1 d . . . . .
H02S H 0.5305 0.0161 0.5100 0.035 Uiso 1 1 calc R . . . .
C02T C 0.4140(5) 0.2665(5) 0.1681(4) 0.0282(14) Uani 1 1 d . . . . .
C02U C -0.1020(6) 1.0636(5) 0.9158(5) 0.0355(15) Uani 1 1 d . . . . .
H02U H -0.0846 1.1134 0.9525 0.043 Uiso 1 1 calc R . . . .
C02V C 0.0766(5) 0.5042(5) 0.1036(4) 0.0296(14) Uani 1 1 d . . . . .
H02V H 0.1332 0.5482 0.1122 0.036 Uiso 1 1 calc R . . . .
C02W C 1.0630(7) 1.1146(5) 1.1055(5) 0.0404(17) Uani 1 1 d . . . . .
H02W H 1.0340 1.1575 1.0636 0.048 Uiso 1 1 calc R . . . .
C02X C 0.2821(5) 0.8725(5) 0.7528(4) 0.0241(13) Uani 1 1 d . . . . .
H02X H 0.3154 0.8664 0.8031 0.029 Uiso 1 1 calc R . . . .
C02Y C 1.1472(6) 0.9852(5) 1.2319(5) 0.0325(15) Uani 1 1 d . . . . .
C02Z C 1.1447(5) 0.7626(5) 1.2279(4) 0.0270(13) Uani 1 1 d . . . . .
H02A H 1.0697 0.7608 1.2653 0.032 Uiso 1 1 calc R . . . .
H02B H 1.1666 0.6915 1.2149 0.032 Uiso 1 1 calc R . . . .
C030 C 1.0048(5) 0.4020(5) 0.4122(4) 0.0260(13) Uani 1 1 d . . . . .
H030 H 0.9736 0.4174 0.3579 0.031 Uiso 1 1 calc R . . . .
C031 C 1.2005(5) 0.4465(5) 0.3328(5) 0.0322(15) Uani 1 1 d . . . . .
H03Y H 1.2737 0.4178 0.3083 0.039 Uiso 1 1 calc R . . . .
H H 1.1699 0.4787 0.2831 0.039 Uiso 1 1 calc R . . . .
C032 C 0.2228(6) 0.5810(6) -0.2716(5) 0.0381(16) Uani 1 1 d . . . . .
H032 H 0.2613 0.6356 -0.3084 0.046 Uiso 1 1 calc R . . . .
C033 C 0.7402(6) 0.4398(5) 0.7420(5) 0.0386(17) Uani 1 1 d . . . . .
H033 H 0.7870 0.3895 0.7132 0.046 Uiso 1 1 calc R . . . .
C034 C -0.1612(6) 0.9708(5) 0.4790(5) 0.0346(15) Uani 1 1 d . . . . .
H034 H -0.1984 0.9705 0.4311 0.042 Uiso 1 1 calc R . . . .
C035 C 0.4982(5) -0.0019(5) 0.8098(4) 0.0282(14) Uani 1 1 d . . . . .
H035 H 0.5586 -0.0429 0.7849 0.034 Uiso 1 1 calc R . . . .
C036 C 0.6542(6) 0.4813(6) 0.7039(5) 0.0394(17) Uani 1 1 d . . . . .
H036 H 0.6430 0.4589 0.6495 0.047 Uiso 1 1 calc R . . . .
C037 C 0.5844(6) 0.5564(5) 0.7465(4) 0.0321(14) Uani 1 1 d . . . . .
H037 H 0.5246 0.5828 0.7219 0.039 Uiso 1 1 calc R . . . .
C038 C 0.0891(6) 0.4409(6) -0.2505(4) 0.0354(15) Uani 1 1 d . . . . .
H038 H 0.0386 0.4010 -0.2724 0.042 Uiso 1 1 calc R . . . .
C039 C -0.0957(6) 0.3795(6) 0.0751(5) 0.0366(16) Uani 1 1 d . . . . .
H039 H -0.1545 0.3396 0.0645 0.044 Uiso 1 1 calc R . . . .
C03A C -0.1980(6) 1.0038(6) 0.9441(5) 0.0374(16) Uani 1 1 d . . . . .
H03E H -0.2434 1.0119 1.0003 0.045 Uiso 1 1 calc R . . . .
C03B C 0.1041(5) 0.4219(5) -0.1622(4) 0.0252(13) Uani 1 1 d . . . . .
C03C C 0.4566(6) 0.5537(5) 0.5421(5) 0.0333(15) Uani 1 1 d . . . . .
H03F H 0.4159 0.5825 0.5930 0.040 Uiso 1 1 calc R . . . .
C03D C 1.2270(5) 0.8095(5) 1.2777(4) 0.0316(14) Uani 1 1 d . . . . .
H03A H 1.2319 0.7646 1.3312 0.038 Uiso 1 1 calc R . . . .
H03B H 1.3012 0.8141 1.2392 0.038 Uiso 1 1 calc R . . . .
C03E C 0.3550(6) 0.0390(6) 0.9363(5) 0.0367(16) Uani 1 1 d . . . . .
H03Z H 0.3224 0.0283 0.9972 0.044 Uiso 1 1 calc R . . . .
C03F C 0.7638(5) 0.0210(5) 0.2293(5) 0.0327(15) Uani 1 1 d . . . . .
H03N H 0.8257 0.0362 0.1787 0.039 Uiso 1 1 calc R . . . .
H03O H 0.7875 -0.0348 0.2682 0.039 Uiso 1 1 calc R . . . .
C03G C 0.1499(6) 0.5193(6) -0.3047(5) 0.0401(17) Uani 1 1 d . . . . .
H03Q H 0.1421 0.5311 -0.3643 0.048 Uiso 1 1 calc R . . . .
C03H C 0.3631(5) 0.1325(5) 0.7924(4) 0.0281(13) Uani 1 1 d . . . . .
C03I C 1.2131(5) 0.5275(5) 0.3969(4) 0.0299(14) Uani 1 1 d . . . . .
H03 H 1.2534 0.5874 0.3631 0.036 Uiso 1 1 calc R . . . .
HA H 1.2577 0.4985 0.4391 0.036 Uiso 1 1 calc R . . . .
C03J C 1.1229(5) 0.3592(5) 0.3814(5) 0.0323(15) Uani 1 1 d . . . . .
H0AA H 1.1512 0.3296 0.4332 0.039 Uiso 1 1 calc R . . . .
HB H 1.1208 0.3041 0.3413 0.039 Uiso 1 1 calc R . . . .
C03K C 0.3060(6) 0.1362(6) 0.4740(5) 0.0372(16) Uani 1 1 d . . . . .
H1AA H 0.2631 0.1486 0.4300 0.045 Uiso 1 1 calc R . . . .
C03L C -0.0218(6) 0.4923(6) 0.1681(5) 0.0366(16) Uani 1 1 d . . . . .
H03S H -0.0306 0.5271 0.2206 0.044 Uiso 1 1 calc R . . . .
C03M C 1.1310(7) 1.0919(6) 1.2421(5) 0.0426(18) Uani 1 1 d . . . . .
H03M H 1.1489 1.1204 1.2920 0.051 Uiso 1 1 calc R . . . .
C03N C 0.6183(5) 0.7911(5) 0.4171(4) 0.0320(15) Uani 1 1 d . . . . .
H03G H 0.5671 0.8018 0.3758 0.038 Uiso 1 1 calc R . . . .
H03H H 0.6396 0.8589 0.4328 0.038 Uiso 1 1 calc R . . . .
C03O C -0.1067(6) 0.4289(6) 0.1544(5) 0.0398(17) Uani 1 1 d . . . . .
H03T H -0.1717 0.4192 0.1987 0.048 Uiso 1 1 calc R . . . .
C03P C -0.0623(6) 1.0264(5) 0.4689(4) 0.0316(14) Uani 1 1 d . . . . .
H03P H -0.0340 1.0649 0.4149 0.038 Uiso 1 1 calc R . . . .
C03Q C 0.6857(6) 0.2006(5) 0.2251(5) 0.0360(16) Uani 1 1 d . . . . .
H03W H 0.7355 0.2150 0.1670 0.043 Uiso 1 1 calc R . . . .
H03X H 0.6754 0.2649 0.2555 0.043 Uiso 1 1 calc R . . . .
C03R C 1.0891(7) 1.1559(5) 1.1796(5) 0.0445(18) Uani 1 1 d . . . . .
H03R H 1.0785 1.2268 1.1877 0.053 Uiso 1 1 calc R . . . .
C03S C 0.7219(6) 0.7329(7) 0.3731(5) 0.0424(18) Uani 1 1 d . . . . .
H03I H 0.7690 0.7157 0.4167 0.051 Uiso 1 1 calc R . . . .
H03J H 0.7651 0.7769 0.3237 0.051 Uiso 1 1 calc R . . . .
C03T C 1.1885(7) 0.9174(6) 1.3046(5) 0.0435(18) Uani 1 1 d . . . . .
H03C H 1.2505 0.9529 1.3213 0.052 Uiso 1 1 calc R . . . .
H03D H 1.1283 0.9099 1.3575 0.052 Uiso 1 1 calc R . . . .
C03U C 0.5772(7) 0.4669(6) 0.3927(6) 0.0470(19) Uani 1 1 d . . . . .
H03U H 0.6186 0.4368 0.3426 0.056 Uiso 1 1 calc R . . . .
C03V C 0.4968(7) 0.4080(6) 0.4514(6) 0.050(2) Uani 1 1 d . . . . .
H03V H 0.4830 0.3395 0.4403 0.060 Uiso 1 1 calc R . . . .
C03W C 0.6868(7) 0.6331(7) 0.3379(5) 0.050(2) Uani 1 1 d . . . . .
H03K H 0.6571 0.6511 0.2840 0.060 Uiso 1 1 calc R . . . .
H03L H 0.7525 0.5896 0.3213 0.060 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 1.765(6) . ?
S001 C01N 1.771(6) . ?
S002 C01I 1.761(6) . ?
S002 C01V 1.762(6) . ?
S003 C02J 1.770(7) . ?
S003 C03B 1.764(6) . ?
S004 C01S 1.768(7) . ?
S004 C03H 1.771(6) . ?
O005 C00L 1.212(7) . ?
O006 C00M 1.211(7) . ?
O007 C019 1.201(7) . ?
O008 C00Q 1.212(7) . ?
O009 C00P 1.211(8) . ?
O00A C02T 1.214(8) . ?
N00B C00L 1.401(8) . ?
N00B C00M 1.406(8) . ?
N00B C030 1.470(8) . ?
N00C C01H 1.393(8) . ?
N00C C01P 1.410(8) . ?
N00C C01R 1.457(7) . ?
N00D C00Q 1.406(7) . ?
N00D C019 1.396(8) . ?
N00D C01B 1.458(8) . ?
O00E C01P 1.214(7) . ?
O00F C01H 1.211(7) . ?
N00G C00Y 1.406(8) . ?
N00G C01A 1.440(8) . ?
N00G C024 1.426(8) . ?
N00H C00O 1.405(7) . ?
N00H C01Z 1.424(8) . ?
N00H C02F 1.429(7) . ?
N00I C00S 1.397(7) . ?
N00I C01W 1.443(8) . ?
N00I C022 1.429(8) . ?
N00J C00V 1.397(7) . ?
N00J C01K 1.439(7) . ?
N00J C025 1.433(8) . ?
N00K C00P 1.419(9) . ?
N00K C02A 1.458(8) . ?
N00K C02T 1.394(8) . ?
C00L C00Z 1.491(9) . ?
C00M C00X 1.477(8) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.369(9) . ?
C00N C01G 1.388(9) . ?
C00O C016 1.393(8) . ?
C00O C023 1.409(8) . ?
C00P C00T 1.480(9) . ?
C00Q C00W 1.474(8) . ?
C00R C00U 1.392(8) . ?
C00R C014 1.363(8) . ?
C00R C01P 1.485(8) . ?
C00S C01Y 1.411(9) . ?
C00S C026 1.411(9) . ?
C00T C02E 1.385(8) . ?
C00U C016 1.377(8) . ?
C00U C01H 1.484(8) . ?
C00V C01O 1.415(8) . ?
C00V C028 1.401(8) . ?
C00W C01C 1.385(8) . ?
C00W C02X 1.382(8) . ?
C00X C00Z 1.392(8) . ?
C00X C018 1.377(9) . ?
C00Y C01D 1.402(9) . ?
C00Y C01G 1.416(8) . ?
C00Z C026 1.368(8) . ?
C010 C01B 1.524(9) . ?
C010 C02L 1.397(9) . ?
C010 C03C 1.387(9) . ?
C011 H011 0.9300 . ?
C011 C01I 1.406(9) . ?
C011 C03A 1.370(10) . ?
C012 H012 0.9300 . ?
C012 C015 1.392(8) . ?
C012 C01E 1.384(10) . ?
C013 C01J 1.388(8) . ?
C013 C01Q 1.399(9) . ?
C013 C02A 1.522(8) . ?
C014 H014 0.9300 . ?
C014 C023 1.391(8) . ?
C015 C02F 1.386(8) . ?
C016 H016 0.9300 . ?
C017 C01F 1.396(8) . ?
C017 C02H 1.401(9) . ?
C017 C03I 1.510(8) . ?
C018 H018 0.9300 . ?
C018 C01Y 1.382(9) . ?
C019 C01C 1.504(8) . ?
C01A C02J 1.380(9) . ?
C01A C02V 1.384(9) . ?
C01B H01B 0.9800 . ?
C01B C03N 1.529(9) . ?
C01C C028 1.372(8) . ?
C01D H01D 0.9300 . ?
C01D C02E 1.369(9) . ?
C01E H01E 0.9300 . ?
C01E C029 1.378(10) . ?
C01F C020 1.394(9) . ?
C01F C030 1.525(8) . ?
C01G H01G 0.9300 . ?
C01I C01K 1.389(8) . ?
C01J C01U 1.393(9) . ?
C01J C03F 1.517(8) . ?
C01K C01L 1.396(9) . ?
C01L H01L 0.9300 . ?
C01L C02U 1.381(9) . ?
C01M C01R 1.521(8) . ?
C01M C027 1.397(9) . ?
C01M C02Y 1.391(9) . ?
C01N C01Z 1.390(9) . ?
C01N C037 1.385(9) . ?
C01O H01O 0.9300 . ?
C01O C02X 1.384(9) . ?
C01Q H01Q 0.9300 . ?
C01Q C02Q 1.376(9) . ?
C01R H01R 0.9800 . ?
C01R C02Z 1.527(9) . ?
C01S C022 1.386(9) . ?
C01S C02K 1.396(9) . ?
C01T H01T 0.9300 . ?
C01T C03E 1.384(10) . ?
C01T C03H 1.394(9) . ?
C01U H01U 0.9300 . ?
C01U C02N 1.385(9) . ?
C01V C025 1.390(8) . ?
C01V C02B 1.388(9) . ?
C01W C035 1.380(9) . ?
C01W C03H 1.394(9) . ?
C01X H01X 0.9300 . ?
C01X C025 1.386(9) . ?
C01X C03P 1.387(9) . ?
C01Y H01Y 0.9300 . ?
C01Z C02O 1.386(9) . ?
C020 H020 0.9300 . ?
C020 C02G 1.386(10) . ?
C021 H021 0.9300 . ?
C021 C02G 1.380(10) . ?
C021 C02H 1.375(9) . ?
C022 C02S 1.388(9) . ?
C023 H023 0.9300 . ?
C024 C02C 1.394(9) . ?
C024 C03B 1.386(9) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02W 1.381(10) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02R 1.388(9) . ?
C02A H02D 0.9800 . ?
C02A C03Q 1.526(9) . ?
C02B H02C 0.9300 . ?
C02B C034 1.392(10) . ?
C02C H02E 0.9300 . ?
C02C C032 1.383(10) . ?
C02D H02F 0.9700 . ?
C02D H02G 0.9700 . ?
C02D C03F 1.518(9) . ?
C02D C03Q 1.526(10) . ?
C02E C02T 1.489(9) . ?
C02F C02R 1.395(9) . ?
C02G H02H 0.9300 . ?
C02H H02I 0.9300 . ?
C02I H02J 0.9300 . ?
C02I C035 1.393(9) . ?
C02I C03E 1.384(10) . ?
C02J C039 1.393(9) . ?
C02K H02K 0.9300 . ?
C02K C03K 1.385(11) . ?
C02L C03U 1.404(11) . ?
C02L C03W 1.515(11) . ?
C02M H02M 0.9300 . ?
C02M C03C 1.379(10) . ?
C02M C03V 1.387(12) . ?
C02N H02N 0.9300 . ?
C02N C02Q 1.382(10) . ?
C02O H02O 0.9300 . ?
C02O C033 1.377(10) . ?
C02P H02P 0.9300 . ?
C02P C02S 1.384(10) . ?
C02P C03K 1.383(10) . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02S H02S 0.9300 . ?
C02U H02U 0.9300 . ?
C02U C03A 1.379(10) . ?
C02V H02V 0.9300 . ?
C02V C03L 1.386(9) . ?
C02W H02W 0.9300 . ?
C02W C03R 1.373(11) . ?
C02X H02X 0.9300 . ?
C02Y C03M 1.395(10) . ?
C02Y C03T 1.513(10) . ?
C02Z H02A 0.9700 . ?
C02Z H02B 0.9700 . ?
C02Z C03D 1.523(8) . ?
C030 H030 0.9800 . ?
C030 C03J 1.525(9) . ?
C031 H03Y 0.9700 . ?
C031 H 0.9700 . ?
C031 C03I 1.505(9) . ?
C031 C03J 1.518(9) . ?
C032 H032 0.9300 . ?
C032 C03G 1.385(11) . ?
C033 H033 0.9300 . ?
C033 C036 1.375(11) . ?
C034 H034 0.9300 . ?
C034 C03P 1.379(10) . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C036 C037 1.384(10) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C038 C03B 1.391(9) . ?
C038 C03G 1.372(11) . ?
C039 H039 0.9300 . ?
C039 C03O 1.385(11) . ?
C03A H03E 0.9300 . ?
C03C H03F 0.9300 . ?
C03D H03A 0.9700 . ?
C03D H03B 0.9700 . ?
C03D C03T 1.513(10) . ?
C03E H03Z 0.9300 . ?
C03F H03N 0.9700 . ?
C03F H03O 0.9700 . ?
C03G H03Q 0.9300 . ?
C03I H03 0.9700 . ?
C03I HA 0.9700 . ?
C03J H0AA 0.9700 . ?
C03J HB 0.9700 . ?
C03K H1AA 0.9300 . ?
C03L H03S 0.9300 . ?
C03L C03O 1.377(11) . ?
C03M H03M 0.9300 . ?
C03M C03R 1.378(11) . ?
C03N H03G 0.9700 . ?
C03N H03H 0.9700 . ?
C03N C03S 1.515(10) . ?
C03O H03T 0.9300 . ?
C03P H03P 0.9300 . ?
C03Q H03W 0.9700 . ?
C03Q H03X 0.9700 . ?
C03R H03R 0.9300 . ?
C03S H03I 0.9700 . ?
C03S H03J 0.9700 . ?
C03S C03W 1.520(11) . ?
C03T H03C 0.9700 . ?
C03T H03D 0.9700 . ?
C03U H03U 0.9300 . ?
C03U C03V 1.372(12) . ?
C03V H03V 0.9300 . ?
C03W H03K 0.9700 . ?
C03W H03L 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 C01N 97.2(3) . . ?
C01I S002 C01V 97.6(3) . . ?
C03B S003 C02J 98.2(3) . . ?
C01S S004 C03H 98.9(3) . . ?
C00L N00B C00M 111.5(5) . . ?
C00L N00B C030 122.4(5) . . ?
C00M N00B C030 124.4(5) . . ?
C01H N00C C01P 111.3(5) . . ?
C01H N00C C01R 126.1(5) . . ?
C01P N00C C01R 122.5(5) . . ?
C00Q N00D C01B 122.6(5) . . ?
C019 N00D C00Q 111.6(5) . . ?
C019 N00D C01B 125.8(5) . . ?
C00Y N00G C01A 119.6(5) . . ?
C00Y N00G C024 121.2(5) . . ?
C024 N00G C01A 114.1(5) . . ?
C00O N00H C01Z 121.6(5) . . ?
C00O N00H C02F 122.7(5) . . ?
C01Z N00H C02F 114.5(4) . . ?
C00S N00I C01W 120.7(5) . . ?
C00S N00I C022 120.2(5) . . ?
C022 N00I C01W 115.8(5) . . ?
C00V N00J C01K 122.6(5) . . ?
C00V N00J C025 121.5(5) . . ?
C025 N00J C01K 114.5(4) . . ?
C00P N00K C02A 125.4(5) . . ?
C02T N00K C00P 111.1(5) . . ?
C02T N00K C02A 121.9(5) . . ?
O005 C00L N00B 124.8(6) . . ?
O005 C00L C00Z 129.4(5) . . ?
N00B C00L C00Z 105.8(5) . . ?
O006 C00M N00B 124.9(5) . . ?
O006 C00M C00X 128.7(6) . . ?
N00B C00M C00X 106.3(5) . . ?
C00T C00N H00N 120.5 . . ?
C00T C00N C01G 119.0(6) . . ?
C01G C00N H00N 120.5 . . ?
N00H C00O C023 119.7(5) . . ?
C016 C00O N00H 121.3(5) . . ?
C016 C00O C023 118.9(5) . . ?
O009 C00P N00K 124.2(6) . . ?
O009 C00P C00T 129.8(6) . . ?
N00K C00P C00T 106.0(5) . . ?
O008 C00Q N00D 123.6(5) . . ?
O008 C00Q C00W 130.0(5) . . ?
N00D C00Q C00W 106.3(5) . . ?
C00U C00R C01P 107.3(5) . . ?
C014 C00R C00U 120.1(5) . . ?
C014 C00R C01P 132.6(5) . . ?
N00I C00S C01Y 120.9(5) . . ?
N00I C00S C026 120.3(5) . . ?
C026 C00S C01Y 118.8(5) . . ?
C00N C00T C00P 132.1(6) . . ?
C00N C00T C02E 119.7(6) . . ?
C02E C00T C00P 108.2(5) . . ?
C00R C00U C01H 108.9(5) . . ?
C016 C00U C00R 122.1(5) . . ?
C016 C00U C01H 128.9(5) . . ?
N00J C00V C01O 120.1(5) . . ?
N00J C00V C028 121.1(5) . . ?
C028 C00V C01O 118.8(5) . . ?
C01C C00W C00Q 108.6(5) . . ?
C02X C00W C00Q 131.5(5) . . ?
C02X C00W C01C 119.8(5) . . ?
C00Z C00X C00M 108.2(5) . . ?
C018 C00X C00M 131.6(5) . . ?
C018 C00X C00Z 120.2(5) . . ?
N00G C00Y C01G 120.2(5) . . ?
C01D C00Y N00G 120.7(5) . . ?
C01D C00Y C01G 119.1(5) . . ?
C00X C00Z C00L 108.3(5) . . ?
C026 C00Z C00L 129.1(5) . . ?
C026 C00Z C00X 122.7(6) . . ?
C02L C010 C01B 119.7(6) . . ?
C03C C010 C01B 120.6(6) . . ?
C03C C010 C02L 119.7(6) . . ?
C01I C011 H011 120.3 . . ?
C03A C011 H011 120.3 . . ?
C03A C011 C01I 119.4(6) . . ?
C015 C012 H012 120.2 . . ?
C01E C012 H012 120.2 . . ?
C01E C012 C015 119.5(6) . . ?
C01J C013 C01Q 119.2(5) . . ?
C01J C013 C02A 121.5(5) . . ?
C01Q C013 C02A 119.2(5) . . ?
C00R C014 H014 120.6 . . ?
C00R C014 C023 118.8(5) . . ?
C023 C014 H014 120.6 . . ?
C012 C015 S001 120.3(5) . . ?
C02F C015 S001 119.6(4) . . ?
C02F C015 C012 120.2(6) . . ?
C00O C016 H016 120.7 . . ?
C00U C016 C00O 118.5(5) . . ?
C00U C016 H016 120.7 . . ?
C01F C017 C02H 118.0(5) . . ?
C01F C017 C03I 121.9(5) . . ?
C02H C017 C03I 120.0(5) . . ?
C00X C018 H018 120.8 . . ?
C00X C018 C01Y 118.4(6) . . ?
C01Y C018 H018 120.8 . . ?
O007 C019 N00D 125.9(5) . . ?
O007 C019 C01C 128.5(5) . . ?
N00D C019 C01C 105.6(5) . . ?
C02J C01A N00G 119.5(6) . . ?
C02J C01A C02V 119.8(6) . . ?
C02V C01A N00G 120.7(5) . . ?
N00D C01B C010 112.7(5) . . ?
N00D C01B H01B 106.2 . . ?
N00D C01B C03N 112.6(5) . . ?
C010 C01B H01B 106.2 . . ?
C010 C01B C03N 112.2(5) . . ?
C03N C01B H01B 106.2 . . ?
C00W C01C C019 107.9(5) . . ?
C028 C01C C00W 122.9(5) . . ?
C028 C01C C019 129.2(5) . . ?
C00Y C01D H01D 121.1 . . ?
C02E C01D C00Y 117.8(5) . . ?
C02E C01D H01D 121.1 . . ?
C012 C01E H01E 119.7 . . ?
C029 C01E C012 120.5(6) . . ?
C029 C01E H01E 119.7 . . ?
C017 C01F C030 120.7(5) . . ?
C020 C01F C017 119.9(5) . . ?
C020 C01F C030 119.4(5) . . ?
C00N C01G C00Y 121.2(6) . . ?
C00N C01G H01G 119.4 . . ?
C00Y C01G H01G 119.4 . . ?
N00C C01H C00U 106.0(5) . . ?
O00F C01H N00C 125.0(5) . . ?
O00F C01H C00U 129.0(5) . . ?
C011 C01I S002 119.8(5) . . ?
C01K C01I S002 120.0(4) . . ?
C01K C01I C011 120.1(6) . . ?
C013 C01J C01U 119.1(5) . . ?
C013 C01J C03F 121.3(5) . . ?
C01U C01J C03F 119.6(5) . . ?
C01I C01K N00J 118.6(5) . . ?
C01I C01K C01L 119.5(5) . . ?
C01L C01K N00J 121.8(5) . . ?
C01K C01L H01L 120.3 . . ?
C02U C01L C01K 119.5(6) . . ?
C02U C01L H01L 120.3 . . ?
C027 C01M C01R 120.3(5) . . ?
C02Y C01M C01R 120.1(5) . . ?
C02Y C01M C027 119.4(6) . . ?
C01Z C01N S001 119.1(5) . . ?
C037 C01N S001 120.8(5) . . ?
C037 C01N C01Z 120.1(6) . . ?
C00V C01O H01O 119.2 . . ?
C02X C01O C00V 121.7(6) . . ?
C02X C01O H01O 119.2 . . ?
N00C C01P C00R 106.5(5) . . ?
O00E C01P N00C 123.9(5) . . ?
O00E C01P C00R 129.6(5) . . ?
C013 C01Q H01Q 119.5 . . ?
C02Q C01Q C013 121.1(6) . . ?
C02Q C01Q H01Q 119.5 . . ?
N00C C01R C01M 112.9(5) . . ?
N00C C01R H01R 106.5 . . ?
N00C C01R C02Z 112.2(5) . . ?
C01M C01R H01R 106.5 . . ?
C01M C01R C02Z 111.8(5) . . ?
C02Z C01R H01R 106.5 . . ?
C022 C01S S004 120.4(5) . . ?
C022 C01S C02K 119.6(6) . . ?
C02K C01S S004 119.9(5) . . ?
C03E C01T H01T 120.3 . . ?
C03E C01T C03H 119.3(6) . . ?
C03H C01T H01T 120.3 . . ?
C01J C01U H01U 119.4 . . ?
C02N C01U C01J 121.2(6) . . ?
C02N C01U H01U 119.4 . . ?
C025 C01V S002 120.2(5) . . ?
C02B C01V S002 119.9(5) . . ?
C02B C01V C025 119.9(6) . . ?
C035 C01W N00I 121.2(5) . . ?
C035 C01W C03H 119.9(6) . . ?
C03H C01W N00I 118.8(5) . . ?
C025 C01X H01X 120.0 . . ?
C025 C01X C03P 120.0(6) . . ?
C03P C01X H01X 120.0 . . ?
C00S C01Y H01Y 119.1 . . ?
C018 C01Y C00S 121.9(6) . . ?
C018 C01Y H01Y 119.1 . . ?
C01N C01Z N00H 118.7(5) . . ?
C02O C01Z N00H 121.9(6) . . ?
C02O C01Z C01N 119.5(6) . . ?
C01F C020 H020 119.6 . . ?
C02G C020 C01F 120.8(6) . . ?
C02G C020 H020 119.6 . . ?
C02G C021 H021 120.2 . . ?
C02H C021 H021 120.2 . . ?
C02H C021 C02G 119.7(6) . . ?
C01S C022 N00I 119.1(6) . . ?
C01S C022 C02S 120.3(6) . . ?
C02S C022 N00I 120.6(5) . . ?
C00O C023 H023 119.3 . . ?
C014 C023 C00O 121.4(6) . . ?
C014 C023 H023 119.3 . . ?
C02C C024 N00G 120.9(5) . . ?
C03B C024 N00G 119.2(5) . . ?
C03B C024 C02C 119.8(6) . . ?
C01V C025 N00J 118.4(5) . . ?
C01X C025 N00J 121.5(5) . . ?
C01X C025 C01V 120.0(5) . . ?
C00S C026 H026 121.0 . . ?
C00Z C026 C00S 118.0(5) . . ?
C00Z C026 H026 121.0 . . ?
C01M C027 H027 119.7 . . ?
C02W C027 C01M 120.7(6) . . ?
C02W C027 H027 119.7 . . ?
C00V C028 H028 120.9 . . ?
C01C C028 C00V 118.2(5) . . ?
C01C C028 H028 120.9 . . ?
C01E C029 H029 119.9 . . ?
C01E C029 C02R 120.2(6) . . ?
C02R C029 H029 119.9 . . ?
N00K C02A C013 110.9(5) . . ?
N00K C02A H02D 106.6 . . ?
N00K C02A C03Q 112.4(5) . . ?
C013 C02A H02D 106.6 . . ?
C013 C02A C03Q 113.3(5) . . ?
C03Q C02A H02D 106.6 . . ?
C01V C02B H02C 120.1 . . ?
C01V C02B C034 119.7(6) . . ?
C034 C02B H02C 120.1 . . ?
C024 C02C H02E 120.4 . . ?
C032 C02C C024 119.1(6) . . ?
C032 C02C H02E 120.5 . . ?
H02F C02D H02G 108.3 . . ?
C03F C02D H02F 109.9 . . ?
C03F C02D H02G 109.9 . . ?
C03F C02D C03Q 109.1(6) . . ?
C03Q C02D H02F 109.9 . . ?
C03Q C02D H02G 109.9 . . ?
C00T C02E C02T 108.5(5) . . ?
C01D C02E C00T 123.3(6) . . ?
C01D C02E C02T 128.2(5) . . ?
C015 C02F N00H 118.4(5) . . ?
C015 C02F C02R 119.8(5) . . ?
C02R C02F N00H 121.7(5) . . ?
C020 C02G H02H 120.1 . . ?
C021 C02G C020 119.7(6) . . ?
C021 C02G H02H 120.1 . . ?
C017 C02H H02I 119.1 . . ?
C021 C02H C017 121.9(6) . . ?
C021 C02H H02I 119.1 . . ?
C035 C02I H02J 120.1 . . ?
C03E C02I H02J 120.1 . . ?
C03E C02I C035 119.9(6) . . ?
C01A C02J S003 119.1(5) . . ?
C01A C02J C039 120.2(6) . . ?
C039 C02J S003 120.7(5) . . ?
C01S C02K H02K 120.2 . . ?
C03K C02K C01S 119.6(6) . . ?
C03K C02K H02K 120.2 . . ?
C010 C02L C03U 118.0(7) . . ?
C010 C02L C03W 122.5(6) . . ?
C03U C02L C03W 119.5(6) . . ?
C03C C02M H02M 120.3 . . ?
C03C C02M C03V 119.5(7) . . ?
C03V C02M H02M 120.3 . . ?
C01U C02N H02N 120.2 . . ?
C02Q C02N C01U 119.5(6) . . ?
C02Q C02N H02N 120.2 . . ?
C01Z C02O H02O 120.0 . . ?
C033 C02O C01Z 120.1(7) . . ?
C033 C02O H02O 120.0 . . ?
C02S C02P H02P 120.0 . . ?
C03K C02P H02P 120.0 . . ?
C03K C02P C02S 120.0(6) . . ?
C01Q C02Q C02N 119.9(6) . . ?
C01Q C02Q H02Q 120.1 . . ?
C02N C02Q H02Q 120.1 . . ?
C029 C02R C02F 119.6(6) . . ?
C029 C02R H02R 120.2 . . ?
C02F C02R H02R 120.2 . . ?
C022 C02S H02S 120.1 . . ?
C02P C02S C022 119.8(6) . . ?
C02P C02S H02S 120.1 . . ?
O00A C02T N00K 124.8(6) . . ?
O00A C02T C02E 129.1(6) . . ?
N00K C02T C02E 106.1(5) . . ?
C01L C02U H02U 119.5 . . ?
C03A C02U C01L 120.9(6) . . ?
C03A C02U H02U 119.5 . . ?
C01A C02V H02V 120.0 . . ?
C01A C02V C03L 120.1(6) . . ?
C03L C02V H02V 120.0 . . ?
C027 C02W H02W 120.0 . . ?
C03R C02W C027 120.1(7) . . ?
C03R C02W H02W 120.0 . . ?
C00W C02X C01O 118.5(5) . . ?
C00W C02X H02X 120.7 . . ?
C01O C02X H02X 120.7 . . ?
C01M C02Y C03M 118.8(6) . . ?
C01M C02Y C03T 122.0(6) . . ?
C03M C02Y C03T 119.2(6) . . ?
C01R C02Z H02A 109.9 . . ?
C01R C02Z H02B 109.9 . . ?
H02A C02Z H02B 108.3 . . ?
C03D C02Z C01R 109.1(5) . . ?
C03D C02Z H02A 109.9 . . ?
C03D C02Z H02B 109.9 . . ?
N00B C030 C01F 110.3(5) . . ?
N00B C030 H030 107.0 . . ?
N00B C030 C03J 112.2(5) . . ?
C01F C030 H030 107.0 . . ?
C03J C030 C01F 113.2(5) . . ?
C03J C030 H030 107.0 . . ?
H03Y C031 H 108.1 . . ?
C03I C031 H03Y 109.6 . . ?
C03I C031 H 109.6 . . ?
C03I C031 C03J 110.2(5) . . ?
C03J C031 H03Y 109.6 . . ?
C03J C031 H 109.6 . . ?
C02C C032 H032 119.7 . . ?
C02C C032 C03G 120.6(7) . . ?
C03G C032 H032 119.7 . . ?
C02O C033 H033 119.7 . . ?
C036 C033 C02O 120.5(6) . . ?
C036 C033 H033 119.7 . . ?
C02B C034 H034 119.9 . . ?
C03P C034 C02B 120.2(6) . . ?
C03P C034 H034 119.9 . . ?
C01W C035 C02I 119.9(6) . . ?
C01W C035 H035 120.0 . . ?
C02I C035 H035 120.0 . . ?
C033 C036 H036 120.0 . . ?
C033 C036 C037 120.0(6) . . ?
C037 C036 H036 120.0 . . ?
C01N C037 H037 120.1 . . ?
C036 C037 C01N 119.8(7) . . ?
C036 C037 H037 120.1 . . ?
C03B C038 H038 120.4 . . ?
C03G C038 H038 120.4 . . ?
C03G C038 C03B 119.1(6) . . ?
C02J C039 H039 120.3 . . ?
C03O C039 C02J 119.5(7) . . ?
C03O C039 H039 120.3 . . ?
C011 C03A C02U 120.4(6) . . ?
C011 C03A H03E 119.8 . . ?
C02U C03A H03E 119.8 . . ?
C024 C03B S003 119.4(5) . . ?
C024 C03B C038 120.6(6) . . ?
C038 C03B S003 120.0(5) . . ?
C010 C03C H03F 119.3 . . ?
C02M C03C C010 121.4(7) . . ?
C02M C03C H03F 119.3 . . ?
C02Z C03D H03A 109.6 . . ?
C02Z C03D H03B 109.6 . . ?
H03A C03D H03B 108.1 . . ?
C03T C03D C02Z 110.2(6) . . ?
C03T C03D H03A 109.6 . . ?
C03T C03D H03B 109.6 . . ?
C01T C03E C02I 120.6(6) . . ?
C01T C03E H03Z 119.7 . . ?
C02I C03E H03Z 119.7 . . ?
C01J C03F C02D 112.9(5) . . ?
C01J C03F H03N 109.0 . . ?
C01J C03F H03O 109.0 . . ?
C02D C03F H03N 109.0 . . ?
C02D C03F H03O 109.0 . . ?
H03N C03F H03O 107.8 . . ?
C032 C03G H03Q 119.7 . . ?
C038 C03G C032 120.6(7) . . ?
C038 C03G H03Q 119.7 . . ?
C01T C03H S004 119.8(5) . . ?
C01W C03H S004 120.1(5) . . ?
C01W C03H C01T 120.1(6) . . ?
C017 C03I H03 109.1 . . ?
C017 C03I HA 109.1 . . ?
C031 C03I C017 112.6(5) . . ?
C031 C03I H03 109.1 . . ?
C031 C03I HA 109.1 . . ?
H03 C03I HA 107.8 . . ?
C030 C03J H0AA 109.7 . . ?
C030 C03J HB 109.7 . . ?
C031 C03J C030 109.8(5) . . ?
C031 C03J H0AA 109.7 . . ?
C031 C03J HB 109.7 . . ?
H0AA C03J HB 108.2 . . ?
C02K C03K H1AA 119.8 . . ?
C02P C03K C02K 120.5(6) . . ?
C02P C03K H1AA 119.8 . . ?
C02V C03L H03S 120.0 . . ?
C03O C03L C02V 120.0(7) . . ?
C03O C03L H03S 120.0 . . ?
C02Y C03M H03M 119.3 . . ?
C03R C03M C02Y 121.3(7) . . ?
C03R C03M H03M 119.3 . . ?
C01B C03N H03G 110.1 . . ?
C01B C03N H03H 110.1 . . ?
H03G C03N H03H 108.4 . . ?
C03S C03N C01B 108.2(6) . . ?
C03S C03N H03G 110.1 . . ?
C03S C03N H03H 110.1 . . ?
C039 C03O H03T 119.9 . . ?
C03L C03O C039 120.3(6) . . ?
C03L C03O H03T 119.9 . . ?
C01X C03P H03P 120.0 . . ?
C034 C03P C01X 120.0(6) . . ?
C034 C03P H03P 120.0 . . ?
C02A C03Q H03W 109.6 . . ?
C02A C03Q H03X 109.6 . . ?
C02D C03Q C02A 110.1(5) . . ?
C02D C03Q H03W 109.6 . . ?
C02D C03Q H03X 109.6 . . ?
H03W C03Q H03X 108.1 . . ?
C02W C03R C03M 119.8(7) . . ?
C02W C03R H03R 120.1 . . ?
C03M C03R H03R 120.1 . . ?
C03N C03S H03I 109.7 . . ?
C03N C03S H03J 109.7 . . ?
C03N C03S C03W 109.7(6) . . ?
H03I C03S H03J 108.2 . . ?
C03W C03S H03I 109.7 . . ?
C03W C03S H03J 109.7 . . ?
C02Y C03T H03C 108.7 . . ?
C02Y C03T H03D 108.7 . . ?
C03D C03T C02Y 114.4(6) . . ?
C03D C03T H03C 108.7 . . ?
C03D C03T H03D 108.7 . . ?
H03C C03T H03D 107.6 . . ?
C02L C03U H03U 119.1 . . ?
C03V C03U C02L 121.8(7) . . ?
C03V C03U H03U 119.1 . . ?
C02M C03V H03V 120.2 . . ?
C03U C03V C02M 119.5(7) . . ?
C03U C03V H03V 120.2 . . ?
C02L C03W C03S 112.9(6) . . ?
C02L C03W H03K 109.0 . . ?
C02L C03W H03L 109.0 . . ?
C03S C03W H03K 109.0 . . ?
C03S C03W H03L 109.0 . . ?
H03K C03W H03L 107.8 . . ?


_olex2_date_sample_data_collection 2018-06-07
_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 2.843
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_(RS)-ImNT
_database_code_depnum_ccdc_archive 'CCDC 1906046'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (R,S)-ImNT
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     S-R-ImNT
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                   14.4773(2)
_cell_length_b                   12.17882(16)
_cell_length_c                   13.40691(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.9253(14)
_cell_angle_gamma                90
_cell_volume                     2284.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8210
_cell_measurement_theta_min      4.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.071
_diffrn_reflns_theta_min         4.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -4.00   1.00    1.00    --  -41.89 125.00 -60.00   85
  2  ω   -116.00 -30.00   1.00    1.00    --  -41.89 -38.00   0.00   86
  3  ω   -115.00 -15.00   1.00    1.00    --  -41.89 -66.00 110.00  100
  4  ω      2.00  74.00   1.00    1.00    --   41.89 -99.00-120.00   72
  5  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00-180.00   96
  6  ω     94.00 175.00   1.00    4.00    --  107.79 125.00 150.00   81
  7  ω    105.00 177.00   1.00    4.00    --  107.79 125.00-120.00   72
  8  ω     55.00 117.00   1.00    4.00    --  107.79-125.00 120.00   62
  9  ω     82.00 169.00   1.00    4.00    --  107.79  45.00 -60.00   87
 10  ω     75.00 167.00   1.00    4.00    --  107.79  77.00 -30.00   92
 11  ω     33.00 110.00   1.00    4.00    --  107.79 -94.00-180.00   77
 12  ω     56.00 159.00   1.00    4.00    --  107.79  15.00  90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355199000
_diffrn_orient_matrix_UB_12      0.0954257000
_diffrn_orient_matrix_UB_13      -0.0558151000
_diffrn_orient_matrix_UB_21      -0.0940160000
_diffrn_orient_matrix_UB_22      -0.0036329000
_diffrn_orient_matrix_UB_23      -0.0860009000
_diffrn_orient_matrix_UB_31      -0.0451961000
_diffrn_orient_matrix_UB_32      0.0828890000
_diffrn_orient_matrix_UB_33      0.0602195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4275
_reflns_number_total             4549
_reflns_odcompleteness_completeness 99.88
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.480
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+1.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00C,H00D), C00W(H00E,H00F), C00Z(H00H,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00G(H00G), C00I(H00I), C00J(H00J),
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y)
;
_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 0.46420(3) 0.80812(4) 0.61515(3) 0.03103(13) Uani 1 1 d . . . . .
O002 O 0.74148(9) 0.33233(10) 0.76863(9) 0.0327(3) Uani 1 1 d . . . . .
O003 O 0.91784(9) 0.49846(10) 1.06265(9) 0.0347(3) Uani 1 1 d . . . . .
N004 N 0.67102(9) 0.76122(11) 0.64772(10) 0.0234(3) Uani 1 1 d . . . . .
N005 N 0.83931(10) 0.38962(11) 0.92568(11) 0.0277(3) Uani 1 1 d . . . . .
C006 C 0.61192(11) 0.70704(12) 0.55951(11) 0.0223(3) Uani 1 1 d . . . . .
C007 C 0.65204(11) 0.64238(13) 0.49652(12) 0.0256(3) Uani 1 1 d . . . . .
H007 H 0.7181 0.6357 0.5102 0.031 Uiso 1 1 calc R . . . .
C008 C 0.65063(12) 0.87563(13) 0.65652(11) 0.0244(3) Uani 1 1 d . . . . .
C009 C 0.51307(11) 0.72076(13) 0.53658(12) 0.0235(3) Uani 1 1 d . . . . .
C00A C 0.71666(10) 0.58371(13) 0.72857(11) 0.0222(3) Uani 1 1 d . . . . .
H00A H 0.6816 0.5475 0.6699 0.027 Uiso 1 1 calc R . . . .
C00B C 0.45447(11) 0.66716(14) 0.45176(12) 0.0268(3) Uani 1 1 d . . . . .
H00B H 0.3885 0.6763 0.4360 0.032 Uiso 1 1 calc R . . . .
C00C C 0.91858(11) 0.21373(13) 0.90764(12) 0.0245(3) Uani 1 1 d . . . . .
C00D C 0.76744(11) 0.52588(12) 0.81345(12) 0.0229(3) Uani 1 1 d . . . . .
C00E C 0.90793(10) 0.09990(13) 0.90472(12) 0.0247(3) Uani 1 1 d . . . . .
C00F C 0.71932(10) 0.69955(12) 0.73324(11) 0.0208(3) Uani 1 1 d . . . . .
C00G C 0.49514(12) 0.60016(14) 0.39100(12) 0.0279(3) Uani 1 1 d . . . . .
H00G H 0.4561 0.5633 0.3350 0.033 Uiso 1 1 calc R . . . .
C00H C 0.82008(11) 0.57635(13) 0.90249(12) 0.0240(3) Uani 1 1 d . . . . .
C00I C 0.59356(12) 0.58771(14) 0.41306(12) 0.0279(3) Uani 1 1 d . . . . .
H00I H 0.6203 0.5427 0.3719 0.033 Uiso 1 1 calc R . . . .
C00J C 0.77171(11) 0.75029(13) 0.82502(12) 0.0242(3) Uani 1 1 d . . . . .
H00J H 0.7725 0.8265 0.8291 0.029 Uiso 1 1 calc R . . . .
C00K C 0.55610(12) 0.90776(14) 0.64378(12) 0.0275(3) Uani 1 1 d . . . . .
C00L C 0.86667(11) 0.49009(13) 0.97617(12) 0.0258(3) Uani 1 1 d . . . . .
C00M C 0.72282(13) 0.95401(14) 0.67507(12) 0.0314(4) Uani 1 1 d . . . . .
H00M H 0.7852 0.9337 0.6772 0.038 Uiso 1 1 calc R . . . .
C00N C 0.82220(12) 0.68993(13) 0.90948(12) 0.0261(3) Uani 1 1 d . . . . .
H00N H 0.8566 0.7249 0.9692 0.031 Uiso 1 1 calc R . . . .
C00O C 0.84513(12) 0.04201(14) 0.96212(13) 0.0302(3) Uani 1 1 d . . . . .
H00C H 0.8765 -0.0251 0.9921 0.036 Uiso 1 1 calc R . . . .
H00D H 0.7855 0.0218 0.9135 0.036 Uiso 1 1 calc R . . . .
C00P C 0.97733(12) 0.26331(16) 0.85270(13) 0.0328(4) Uani 1 1 d . . . . .
H00P H 0.9859 0.3390 0.8560 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.77784(12) 0.40447(13) 0.82776(12) 0.0259(3) Uani 1 1 d . . . . .
C00R C 0.70133(16) 1.06286(15) 0.69047(14) 0.0389(4) Uani 1 1 d . . . . .
H00R H 0.7499 1.1149 0.7063 0.047 Uiso 1 1 calc R . . . .
C00S C 0.87162(12) 0.28365(13) 0.97506(12) 0.0279(3) Uani 1 1 d . . . . .
H00S H 0.9204 0.2992 1.0392 0.033 Uiso 1 1 calc R . . . .
C00T C 0.53426(15) 1.01779(15) 0.65540(13) 0.0370(4) Uani 1 1 d . . . . .
H00T H 0.4710 1.0399 0.6452 0.044 Uiso 1 1 calc R . . . .
C00U C 0.95481(12) 0.03883(16) 0.84443(14) 0.0349(4) Uani 1 1 d . . . . .
H00U H 0.9478 -0.0371 0.8417 0.042 Uiso 1 1 calc R . . . .
C00V C 0.60773(17) 1.09402(15) 0.68224(14) 0.0427(5) Uani 1 1 d . . . . .
H00V H 0.5940 1.1665 0.6948 0.051 Uiso 1 1 calc R . . . .
C00W C 0.82345(13) 0.11176(14) 1.04719(14) 0.0341(4) Uani 1 1 d . . . . .
H00E H 0.8804 0.1188 1.1038 0.041 Uiso 1 1 calc R . . . .
H00F H 0.7741 0.0770 1.0732 0.041 Uiso 1 1 calc R . . . .
C00X C 1.01132(13) 0.08837(18) 0.78869(14) 0.0396(4) Uani 1 1 d . . . . .
H00X H 1.0414 0.0463 0.7483 0.048 Uiso 1 1 calc R . . . .
C00Y C 1.02273(13) 0.20084(18) 0.79349(14) 0.0388(4) Uani 1 1 d . . . . .
H00Y H 1.0612 0.2348 0.7567 0.047 Uiso 1 1 calc R . . . .
C00Z C 0.79002(13) 0.22482(15) 1.00419(14) 0.0341(4) Uani 1 1 d . . . . .
H00H H 0.7364 0.2173 0.9439 0.041 Uiso 1 1 calc R . . . .
H00K H 0.7691 0.2672 1.0556 0.041 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 C009 1.7681(16) . ?
S001 C00K 1.7684(18) . ?
O002 C00Q 1.209(2) . ?
O003 C00L 1.209(2) . ?
N004 C006 1.4300(19) . ?
N004 C008 1.435(2) . ?
N004 C00F 1.3980(19) . ?
N005 C00L 1.405(2) . ?
N005 C00Q 1.395(2) . ?
N005 C00S 1.471(2) . ?
C006 C007 1.387(2) . ?
C006 C009 1.394(2) . ?
C007 H007 0.9300 . ?
C007 C00I 1.387(2) . ?
C008 C00K 1.391(2) . ?
C008 C00M 1.390(2) . ?
C009 C00B 1.394(2) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.379(2) . ?
C00A C00F 1.412(2) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.387(2) . ?
C00C C00E 1.394(2) . ?
C00C C00P 1.398(2) . ?
C00C C00S 1.523(2) . ?
C00D C00H 1.384(2) . ?
C00D C00Q 1.494(2) . ?
C00E C00O 1.509(2) . ?
C00E C00U 1.396(2) . ?
C00F C00J 1.411(2) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.387(2) . ?
C00H C00L 1.480(2) . ?
C00H C00N 1.386(2) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.389(2) . ?
C00K C00T 1.395(2) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.389(3) . ?
C00N H00N 0.9300 . ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00O C00W 1.518(2) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.382(3) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.384(3) . ?
C00S H00S 0.9800 . ?
C00S C00Z 1.516(2) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.388(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.381(3) . ?
C00V H00V 0.9300 . ?
C00W H00E 0.9700 . ?
C00W H00F 0.9700 . ?
C00W C00Z 1.523(2) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.379(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00H 0.9700 . ?
C00Z H00K 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
C009 S001 C00K 98.52(8) . . ?
C006 N004 C008 115.08(12) . . ?
C00F N004 C006 119.79(12) . . ?
C00F N004 C008 121.60(12) . . ?
C00L N005 C00S 121.99(13) . . ?
C00Q N005 C00L 111.89(13) . . ?
C00Q N005 C00S 126.10(14) . . ?
C007 C006 N004 120.69(14) . . ?
C007 C006 C009 120.05(14) . . ?
C009 C006 N004 119.25(14) . . ?
C006 C007 H007 120.0 . . ?
C006 C007 C00I 119.96(15) . . ?
C00I C007 H007 120.0 . . ?
C00K C008 N004 118.66(14) . . ?
C00M C008 N004 121.36(15) . . ?
C00M C008 C00K 119.97(15) . . ?
C006 C009 S001 119.10(12) . . ?
C00B C009 S001 121.00(12) . . ?
C00B C009 C006 119.89(15) . . ?
C00D C00A H00A 120.9 . . ?
C00D C00A C00F 118.11(14) . . ?
C00F C00A H00A 120.9 . . ?
C009 C00B H00B 120.2 . . ?
C00G C00B C009 119.58(15) . . ?
C00G C00B H00B 120.2 . . ?
C00E C00C C00P 119.52(15) . . ?
C00E C00C C00S 120.62(14) . . ?
C00P C00C C00S 119.76(15) . . ?
C00A C00D C00H 122.90(14) . . ?
C00A C00D C00Q 128.79(14) . . ?
C00H C00D C00Q 108.30(14) . . ?
C00C C00E C00O 121.81(14) . . ?
C00C C00E C00U 118.62(16) . . ?
C00U C00E C00O 119.54(15) . . ?
N004 C00F C00A 119.88(13) . . ?
N004 C00F C00J 121.53(14) . . ?
C00J C00F C00A 118.59(14) . . ?
C00B C00G H00G 119.8 . . ?
C00B C00G C00I 120.49(15) . . ?
C00I C00G H00G 119.8 . . ?
C00D C00H C00L 108.39(14) . . ?
C00D C00H C00N 119.95(14) . . ?
C00N C00H C00L 131.66(14) . . ?
C007 C00I H00I 120.0 . . ?
C00G C00I C007 119.98(15) . . ?
C00G C00I H00I 120.0 . . ?
C00F C00J H00J 119.0 . . ?
C00N C00J C00F 122.06(14) . . ?
C00N C00J H00J 119.0 . . ?
C008 C00K S001 119.68(13) . . ?
C008 C00K C00T 120.05(17) . . ?
C00T C00K S001 120.27(14) . . ?
O003 C00L N005 124.24(15) . . ?
O003 C00L C00H 129.91(15) . . ?
N005 C00L C00H 105.85(13) . . ?
C008 C00M H00M 120.2 . . ?
C00R C00M C008 119.69(18) . . ?
C00R C00M H00M 120.2 . . ?
C00H C00N C00J 118.36(14) . . ?
C00H C00N H00N 120.8 . . ?
C00J C00N H00N 120.8 . . ?
C00E C00O H00C 109.0 . . ?
C00E C00O H00D 109.0 . . ?
C00E C00O C00W 112.96(14) . . ?
H00C C00O H00D 107.8 . . ?
C00W C00O H00C 109.0 . . ?
C00W C00O H00D 109.0 . . ?
C00C C00P H00P 119.7 . . ?
C00Y C00P C00C 120.59(17) . . ?
C00Y C00P H00P 119.7 . . ?
O002 C00Q N005 125.96(15) . . ?
O002 C00Q C00D 128.50(15) . . ?
N005 C00Q C00D 105.54(13) . . ?
C00M C00R H00R 119.9 . . ?
C00V C00R C00M 120.13(18) . . ?
C00V C00R H00R 119.9 . . ?
N005 C00S C00C 111.24(13) . . ?
N005 C00S H00S 107.4 . . ?
N005 C00S C00Z 110.61(14) . . ?
C00C C00S H00S 107.4 . . ?
C00Z C00S C00C 112.65(14) . . ?
C00Z C00S H00S 107.4 . . ?
C00K C00T H00T 120.3 . . ?
C00V C00T C00K 119.41(18) . . ?
C00V C00T H00T 120.3 . . ?
C00E C00U H00U 119.2 . . ?
C00X C00U C00E 121.65(18) . . ?
C00X C00U H00U 119.2 . . ?
C00R C00V C00T 120.43(17) . . ?
C00R C00V H00V 119.8 . . ?
C00T C00V H00V 119.8 . . ?
C00O C00W H00E 109.8 . . ?
C00O C00W H00F 109.8 . . ?
C00O C00W C00Z 109.18(14) . . ?
H00E C00W H00F 108.3 . . ?
C00Z C00W H00E 109.8 . . ?
C00Z C00W H00F 109.8 . . ?
C00U C00X H00X 120.4 . . ?
C00Y C00X C00U 119.29(17) . . ?
C00Y C00X H00X 120.4 . . ?
C00P C00Y H00Y 119.8 . . ?
C00X C00Y C00P 120.31(17) . . ?
C00X C00Y H00Y 119.8 . . ?
C00S C00Z C00W 109.39(14) . . ?
C00S C00Z H00H 109.8 . . ?
C00S C00Z H00K 109.8 . . ?
C00W C00Z H00H 109.8 . . ?
C00W C00Z H00K 109.8 . . ?
H00H C00Z H00K 108.2 . . ?

_olex2_date_sample_data_collection 2018-09-07
_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 1.593
_oxdiff_exptl_absorpt_empirical_full_min 0.735
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_(S)-ImNT
_database_code_depnum_ccdc_archive 'CCDC 1906045'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        (S)-ImNT
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     S-IMNT
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.1350(2)
_cell_length_b                   12.8327(2)
_cell_length_c                   15.1864(2)
_cell_angle_alpha                85.7850(10)
_cell_angle_beta                 78.3710(10)
_cell_angle_gamma                89.3450(10)
_cell_volume                     2310.08(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32281
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7430
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37878
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  37.00   1.00    1.87    --   48.00  84.00 105.81   25
  2  ω     34.00  60.00   1.00    1.87    --   68.00  77.00 129.85   26
  3  ω     38.00  64.00   1.00    1.87    --   68.00  77.00  89.88   26
  4  ω     81.00 107.00   1.00    1.87    --   56.00  76.00  58.68   26
  5  ω    108.00 134.00   1.00    1.87    --   72.00  77.00 166.10   26
  6  ω    128.00 154.00   1.00    7.00    --  108.22  77.00  90.00   26
  7  ω    108.00 136.00   1.00    7.00    --  108.22  61.00 120.00   28
  8  ω     79.00 119.00   1.00    7.00    --  108.22  61.00  30.00   40
  9  ω     78.00 104.00   1.00    7.00    --  108.22  61.00  90.00   26
 10  ω     79.00 107.00   1.00    7.00    --  108.22  61.00 120.00   28
 11  ω     75.00 178.00   1.00    7.00    --  108.22  77.00 150.00  103
 12  ω     79.00 170.00   1.00    7.00    --  108.22  61.00   0.00   91
 13  ω    118.00 175.00   1.00    7.00    --  108.22  61.00 -60.00   57
 14  ω    115.00 177.00   1.00    7.00    --  108.22  77.00-120.00   62
 15  ω    110.00 136.00   1.00    1.87    --   68.00  76.00 -70.63   26
 16  ω    114.00 178.00   1.00    7.00    --  108.22  77.00-150.00   64
 17  ω     79.00 106.00   1.00    7.00    --  108.22  61.00-120.00   27
 18  ω     75.00 101.00   1.00    7.00    --  108.22  77.00-150.00   26
 19  ω     75.00 153.00   1.00    7.00    --  108.22  77.00-180.00   78
 20  ω     78.00 103.00   1.00    7.00    --  108.22  61.00 -30.00   25
 21  ω     75.00 101.00   1.00    7.00    --  108.22  77.00   0.00   26
 22  ω     75.00 160.00   1.00    7.00    --  108.22  77.00  30.00   85
 23  ω     79.00 106.00   1.00    7.00    --  108.22  61.00 -60.00   27
 24  ω     75.00 146.00   1.00    7.00    --  108.22  77.00 -30.00   71
 25  ω     75.00 167.00   1.00    7.00    --  108.22  77.00  60.00   92
 26  ω     78.00 104.00   1.00    7.00    --  108.22  61.00 150.00   26
 27  ω     76.00 103.00   1.00    7.00    --  108.22  77.00  90.00   27
 28  ω     75.00 172.00   1.00    7.00    --  108.22  77.00 120.00   97
 29  ω     75.00 147.00   1.00    7.00    --  108.22  77.00 -90.00   72
 30  ω     75.00 112.00   1.00    7.00    --  108.22  77.00-120.00   37
 31  ω     39.00  78.00   1.00    1.87    --   72.00  75.00 -47.10   39
 32  ω     31.00 142.00   1.00    1.87    --   64.00  76.00  -3.05  111
 33  ω     38.00  74.00   1.00    1.87    --   72.00  77.00 166.10   36
 34  ω     35.00  61.00   1.00    1.87    --   68.00  76.00  74.74   26
 35  ω     23.00  67.00   1.00    1.87    --   56.00  76.00  58.68   44
 36  ω     17.00  42.00   1.00    1.87    --   52.00  82.00 164.97   25
 37  ω     -8.00  17.00   1.00    1.87    --   36.00 102.00 157.65   25
 38  ω      7.00  32.00   1.00    1.87    --   44.00  87.00  39.73   25
 39  ω     17.00  42.00   1.00    1.87    --   52.00  82.00 -44.37   25
 40  ω     35.00  62.00   1.00    1.87    --   68.00  76.00 -70.63   27
 41  ω     34.00  61.00   1.00    1.87    --   68.00  77.00-110.81   27
 42  ω     35.00  63.00   1.00    1.87    --   68.00  76.00-154.06   28
 43  ω     17.00  42.00   1.00    1.87    --   52.00  82.00-146.70   25
 44  ω     17.00  42.00   1.00    1.87    --   52.00  82.00 -94.26   25
 45  ω     -9.00  16.00   1.00    1.87    --   36.00 104.00 -65.41   25
 46  ω    -69.00  34.00   1.00    1.87    --  -40.84  77.00  60.00  103
 47  ω    -63.00 -23.00   1.00    1.87    --  -40.84 -37.00  30.00   40
 48  ω    -92.00 -15.00   1.00    1.87    --  -40.84 -37.00 150.00   77
 49  ω   -106.00 -69.00   1.00    1.87    --  -40.84 -37.00  30.00   37
 50  ω   -115.00 -11.00   1.00    1.87    --  -40.84 -57.00 -60.00  104
 51  ω     29.00  88.00   1.00    1.87    --   40.84-125.00-180.00   59
 52  ω     45.00 122.00   1.00    7.00    --  108.22-125.00-180.00   77
 53  ω     76.00 105.00   1.00    7.00    --  108.22 -94.00-120.00   29
 54  ω     33.00 103.00   1.00    7.00    --  108.22 -94.00 -30.00   70
 55  ω     34.00 101.00   1.00    7.00    --  108.22 -94.00  60.00   67
 56  ω     39.00 137.00   1.00    7.00    --  108.22 -61.00 150.00   98
 57  ω    -72.00  38.00   1.00    1.87    --  -40.84  77.00 -60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0756128000
_diffrn_orient_matrix_UB_12      0.0965585000
_diffrn_orient_matrix_UB_13      0.0177464000
_diffrn_orient_matrix_UB_21      0.0124486000
_diffrn_orient_matrix_UB_22      0.0250374000
_diffrn_orient_matrix_UB_23      -0.1023129000
_diffrn_orient_matrix_UB_31      -0.1045339000
_diffrn_orient_matrix_UB_32      -0.0673799000
_diffrn_orient_matrix_UB_33      0.0008979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                17091
_reflns_number_total             17289
_reflns_odcompleteness_completeness 99.94
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         0.198
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 7833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         17289
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.2128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01G(H01G), C020(H020), C021(H021), C033(H033)
2.b Secondary CH2 refined with riding coordinates:
 C02Q(H02L,H02M), C02W(H02A,H02B), C038(H03V,H03W), C03B(H1AA,H), C03F(H03A,
 H03B), C03J(H3AA,HA), C03K(H03C,H03D), C03N(H03L,H03N), C03Q(H0AA,HB),
 C03S(H03O,H03P), C03V(H03F,H03H), C03W(H03Q,H03S)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C019(H019), C01A(H01A), C01D(H01D), C01E(H01E),
 C01H(H01H), C01I(H01I), C01M(H01M), C01N(H01N), C01Q(H01Q), C01W(H01W),
 C01Y(H01Y), C01Z(H01Z), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C029(H029), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02O(H02O),
 C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C031(H031), C032(H032), C034(H034),
 C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03I), C03C(H03J),
 C03D(H03X), C03E(H03E), C03G(H03G), C03H(H2AA), C03I(H03K), C03L(H03Y),
 C03M(H03M), C03O(H03Z), C03P(H03), C03R(H03R), C03T(H03T), C03U(H03U)
;
_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 0.75272(4) 0.31198(4) 0.11762(3) 0.02685(11) Uani 1 1 d . . . . .
S002 S 1.46704(5) 0.16448(4) 0.26807(4) 0.02898(12) Uani 1 1 d . . . . .
S003 S 0.24587(5) 0.67478(5) 1.08929(4) 0.03376(13) Uani 1 1 d . . . . .
S004 S 0.96164(6) 0.77325(5) 0.27700(4) 0.03600(14) Uani 1 1 d . . . . .
O005 O 0.47509(15) 0.67809(14) 0.61548(11) 0.0316(4) Uani 1 1 d . . . . .
O006 O 0.24713(14) 0.69465(14) 0.40833(11) 0.0310(4) Uani 1 1 d . . . . .
O007 O 0.91740(15) 0.20563(15) 0.55487(11) 0.0325(4) Uani 1 1 d . . . . .
O008 O -0.08332(16) 0.74606(15) 0.75821(11) 0.0361(4) Uani 1 1 d . . . . .
O009 O -0.39853(16) 0.77232(16) 0.97911(13) 0.0378(4) Uani 1 1 d . . . . .
O00A O 0.73994(14) 0.21251(15) 0.31574(11) 0.0327(4) Uani 1 1 d . . . . .
N00B N 0.33849(16) 0.67531(14) 0.52914(12) 0.0247(4) Uani 1 1 d . . . . .
O00C O 0.36322(14) 0.22998(16) -0.19211(11) 0.0344(4) Uani 1 1 d . . . . .
O00D O 0.06366(14) 0.21893(15) 0.04505(11) 0.0322(4) Uani 1 1 d . . . . .
N00E N 0.80574(16) 0.22257(15) 0.44773(12) 0.0240(4) Uani 1 1 d . . . . .
N00F N 0.19672(15) 0.21347(15) -0.08693(12) 0.0231(4) Uani 1 1 d . . . . .
N00G N 0.07368(16) 0.54215(15) 1.03842(12) 0.0251(4) Uani 1 1 d . . . . .
N00H N 0.56181(16) 0.41349(16) 0.05228(13) 0.0259(4) Uani 1 1 d . . . . .
N00I N 0.75512(17) 0.90020(15) 0.33511(12) 0.0265(4) Uani 1 1 d . . . . .
N00J N 1.25614(16) 0.03990(15) 0.30674(12) 0.0254(4) Uani 1 1 d . . . . .
N00K N -0.25643(17) 0.76787(15) 0.85142(13) 0.0273(4) Uani 1 1 d . . . . .
C00L C 0.44328(19) 0.70158(17) 0.54599(14) 0.0240(4) Uani 1 1 d . . . . .
C00M C -0.3047(2) 0.74765(18) 0.94394(16) 0.0274(5) Uani 1 1 d . . . . .
C00N C 0.32768(19) 0.71042(16) 0.44121(14) 0.0231(4) Uani 1 1 d . . . . .
C00O C 0.25797(18) 0.27386(17) 0.03412(14) 0.0219(4) Uani 1 1 d . . . . .
C00P C -0.21647(19) 0.69290(16) 0.98418(15) 0.0242(4) Uani 1 1 d . . . . .
C00Q C 0.81460(19) 0.19873(17) 0.35749(14) 0.0234(4) Uani 1 1 d . . . . .
C00R C 0.92843(18) 0.15626(16) 0.32900(14) 0.0213(4) Uani 1 1 d . . . . .
C00S C 0.8569(2) 0.36435(19) -0.05781(16) 0.0284(5) Uani 1 1 d . . . . .
H00S H 0.9211 0.3342 -0.0424 0.034 Uiso 1 1 calc R . . . .
C00T C -0.2146(2) 0.65455(18) 1.07154(15) 0.0266(4) Uani 1 1 d . . . . .
H00T H -0.2771 0.6612 1.1176 0.032 Uiso 1 1 calc R . . . .
C00U C 1.32603(19) 0.02398(17) 0.22035(14) 0.0244(4) Uani 1 1 d . . . . .
C00V C 0.46224(18) 0.36433(16) 0.04548(14) 0.0216(4) Uani 1 1 d . . . . .
C00W C 0.17696(19) 0.54920(17) 0.97322(14) 0.0241(4) Uani 1 1 d . . . . .
C00X C 0.64829(18) 0.85385(16) 0.35720(14) 0.0226(4) Uani 1 1 d . . . . .
C00Y C 0.26472(19) 0.49620(16) 0.54145(14) 0.0227(4) Uani 1 1 d . . . . .
C00Z C -0.30660(19) 0.94980(16) 0.81551(13) 0.0220(4) Uani 1 1 d . . . . .
C010 C 0.6646(2) 0.40776(18) 0.17412(15) 0.0255(4) Uani 1 1 d . . . . .
C011 C 0.90263(19) 0.19453(18) 0.47981(15) 0.0235(4) Uani 1 1 d . . . . .
C012 C 0.75797(19) 0.36655(17) 0.00606(14) 0.0230(4) Uani 1 1 d . . . . .
C013 C 0.30937(19) 0.23995(18) -0.11696(14) 0.0237(4) Uani 1 1 d . . . . .
C014 C 0.34705(18) 0.28168(17) -0.03891(14) 0.0221(4) Uani 1 1 d . . . . .
C015 C -0.02224(18) 0.59421(16) 1.01996(14) 0.0211(4) Uani 1 1 d . . . . .
C016 C 1.41469(19) 0.08901(17) 0.36988(15) 0.0240(4) Uani 1 1 d . . . . .
C017 C 1.31366(19) 0.03512(17) 0.38023(14) 0.0241(4) Uani 1 1 d . . . . .
C018 C 0.98079(18) 0.15028(16) 0.40242(13) 0.0207(4) Uani 1 1 d . . . . .
C019 C -0.2173(2) 0.9873(2) 0.84917(16) 0.0301(5) Uani 1 1 d . . . . .
H019 H -0.1576 0.9432 0.8554 0.036 Uiso 1 1 calc R . . . .
C01A C 0.60982(19) 0.80298(16) 0.44358(14) 0.0232(4) Uani 1 1 d . . . . .
H01A H 0.6551 0.7983 0.4863 0.028 Uiso 1 1 calc R . . . .
C01B C 1.4250(2) 0.08052(17) 0.19386(14) 0.0258(4) Uani 1 1 d . . . . .
C01C C 0.43343(19) 0.76607(16) 0.40037(14) 0.0226(4) Uani 1 1 d . . . . .
C01D C -0.02462(19) 0.63534(17) 0.93163(14) 0.0236(4) Uani 1 1 d . . . . .
H01D H 0.0375 0.6302 0.8850 0.028 Uiso 1 1 calc R . . . .
C01E C 0.27130(18) 0.30701(18) 0.11615(14) 0.0236(4) Uani 1 1 d . . . . .
H01E H 0.2133 0.2994 0.1666 0.028 Uiso 1 1 calc R . . . .
C01F C 1.14701(18) 0.07971(16) 0.31492(14) 0.0218(4) Uani 1 1 d . . . . .
C01G C 0.70709(19) 0.27413(19) 0.49767(14) 0.0262(4) Uani 1 1 d . . . . .
H01G H 0.6524 0.2801 0.4581 0.031 Uiso 1 1 calc R . . . .
C01H C 0.8599(2) 0.4072(2) -0.14453(16) 0.0319(5) Uani 1 1 d . . . . .
H01H H 0.9253 0.4029 -0.1882 0.038 Uiso 1 1 calc R . . . .
C01I C 0.44936(18) 0.32532(17) -0.03635(14) 0.0234(4) Uani 1 1 d . . . . .
H01I H 0.5078 0.3289 -0.0866 0.028 Uiso 1 1 calc R . . . .
C01J C 0.50381(19) 0.76092(16) 0.46227(14) 0.0219(4) Uani 1 1 d . . . . .
C01K C 0.73192(19) 0.38517(19) 0.51744(15) 0.0270(5) Uani 1 1 d . . . . .
C01L C 0.2641(2) 0.61034(18) 0.98836(16) 0.0271(5) Uani 1 1 d . . . . .
C01M C 0.9575(2) 0.8863(2) 0.11718(17) 0.0343(5) Uani 1 1 d . . . . .
H01M H 1.0215 0.8493 0.0934 0.041 Uiso 1 1 calc R . . . .
C01N C 1.4951(2) 0.0679(2) 0.11031(16) 0.0315(5) Uani 1 1 d . . . . .
H01N H 1.5606 0.1074 0.0921 0.038 Uiso 1 1 calc R . . . .
C01O C 0.08772(18) 0.52005(17) 1.12938(14) 0.0232(4) Uani 1 1 d . . . . .
C01P C 0.57802(19) 0.44954(18) 0.13550(15) 0.0249(4) Uani 1 1 d . . . . .
C01Q C 0.4704(2) 0.81394(17) 0.31518(15) 0.0258(4) Uani 1 1 d . . . . .
H01Q H 0.4243 0.8174 0.2730 0.031 Uiso 1 1 calc R . . . .
C01R C 0.80928(19) 0.92335(18) 0.24266(15) 0.0256(4) Uani 1 1 d . . . . .
C01S C -0.1454(2) 0.73359(17) 0.83115(15) 0.0271(5) Uani 1 1 d . . . . .
C01T C 0.14733(19) 0.05596(18) -0.15699(14) 0.0243(4) Uani 1 1 d . . . . .
C01U C -0.39586(19) 1.01638(17) 0.80514(14) 0.0242(4) Uani 1 1 d . . . . .
C01V C 0.82741(19) 0.89153(17) 0.39867(15) 0.0252(4) Uani 1 1 d . . . . .
C01W C 1.2730(2) -0.02471(18) 0.46016(16) 0.0283(5) Uani 1 1 d . . . . .
H01W H 1.2075 -0.0638 0.4664 0.034 Uiso 1 1 calc R . . . .
C01X C 0.16735(19) 0.43643(16) 0.55062(14) 0.0232(4) Uani 1 1 d . . . . .
C01Y C 1.08805(18) 0.11247(16) 0.39862(14) 0.0215(4) Uani 1 1 d . . . . .
H01Y H 1.1207 0.1086 0.4492 0.026 Uiso 1 1 calc R . . . .
C01Z C 0.37301(18) 0.35177(17) 0.12130(14) 0.0229(4) Uani 1 1 d . . . . .
H01Z H 0.3828 0.3741 0.1761 0.027 Uiso 1 1 calc R . . . .
C020 C 0.2634(2) 0.59802(17) 0.58744(15) 0.0252(4) Uani 1 1 d . . . . .
H020 H 0.2946 0.5826 0.6416 0.030 Uiso 1 1 calc R . . . .
C021 C 0.12348(18) 0.17087(17) -0.14105(14) 0.0233(4) Uani 1 1 d . . . . .
H021 H 0.0467 0.1737 -0.1054 0.028 Uiso 1 1 calc R . . . .
C022 C -0.11740(19) 0.60589(17) 1.08896(14) 0.0241(4) Uani 1 1 d . . . . .
H022 H -0.1152 0.5805 1.1475 0.029 Uiso 1 1 calc R . . . .
C023 C 1.09473(19) 0.09041(18) 0.23988(14) 0.0239(4) Uani 1 1 d . . . . .
H023 H 1.1345 0.0718 0.1843 0.029 Uiso 1 1 calc R . . . .
C024 C 0.5775(2) 0.85674(17) 0.29383(15) 0.0261(4) Uani 1 1 d . . . . .
H024 H 0.6035 0.8882 0.2363 0.031 Uiso 1 1 calc R . . . .
C025 C -0.2159(2) 1.0889(2) 0.87355(17) 0.0322(5) Uani 1 1 d . . . . .
H025 H -0.1560 1.1127 0.8964 0.039 Uiso 1 1 calc R . . . .
C026 C 1.4738(2) 0.08507(19) 0.43966(17) 0.0313(5) Uani 1 1 d . . . . .
H026 H 1.5424 0.1196 0.4321 0.038 Uiso 1 1 calc R . . . .
C027 C 0.15952(18) 0.23288(17) 0.00452(13) 0.0228(4) Uani 1 1 d . . . . .
C028 C 0.66165(18) 0.41295(17) -0.01624(14) 0.0230(4) Uani 1 1 d . . . . .
C029 C 0.3656(2) 0.4611(2) 0.49100(18) 0.0338(5) Uani 1 1 d . . . . .
H029 H 0.4312 0.4996 0.4867 0.041 Uiso 1 1 calc R . . . .
C02A C 0.9051(2) 0.86745(18) 0.20756(16) 0.0285(5) Uani 1 1 d . . . . .
C02B C -0.12159(19) 0.68325(16) 0.91674(14) 0.0231(4) Uani 1 1 d . . . . .
C02C C 0.6847(2) 0.4433(2) 0.25374(16) 0.0332(5) Uani 1 1 d . . . . .
H02C H 0.7443 0.4167 0.2784 0.040 Uiso 1 1 calc R . . . .
C02D C 0.1794(2) 0.5595(2) 1.25000(16) 0.0352(5) Uani 1 1 d . . . . .
H02D H 0.2300 0.5995 1.2718 0.042 Uiso 1 1 calc R . . . .
C02E C -0.3924(2) 1.11900(19) 0.82941(16) 0.0310(5) Uani 1 1 d . . . . .
H02E H -0.4511 1.1641 0.8223 0.037 Uiso 1 1 calc R . . . .
C02F C 0.1883(2) -0.0095(2) -0.09382(16) 0.0319(5) Uani 1 1 d . . . . .
H02F H 0.2045 0.0179 -0.0428 0.038 Uiso 1 1 calc R . . . .
C02G C 0.0296(2) 0.43797(19) 1.18348(16) 0.0302(5) Uani 1 1 d . . . . .
H02G H -0.0193 0.3964 1.1612 0.036 Uiso 1 1 calc R . . . .
C02H C 0.2732(3) 0.3106(2) 0.4563(2) 0.0406(6) Uani 1 1 d . . . . .
H02H H 0.2754 0.2487 0.4278 0.049 Uiso 1 1 calc R . . . .
C02I C 0.1916(2) 0.49524(19) 0.89556(15) 0.0299(5) Uani 1 1 d . . . . .
H02I H 0.1351 0.4511 0.8868 0.036 Uiso 1 1 calc R . . . .
C02J C -0.3044(2) 1.15515(19) 0.86368(17) 0.0332(5) Uani 1 1 d . . . . .
H02J H -0.3043 1.2235 0.8801 0.040 Uiso 1 1 calc R . . . .
C02K C 1.3698(3) -0.0637(2) 0.08325(16) 0.0361(6) Uani 1 1 d . . . . .
H02K H 1.3518 -0.1131 0.0465 0.043 Uiso 1 1 calc R . . . .
C02L C 0.1640(2) 0.57784(17) 1.16191(15) 0.0268(5) Uani 1 1 d . . . . .
C02M C 0.6694(2) 0.4291(2) 0.59352(17) 0.0370(6) Uani 1 1 d . . . . .
C02N C 0.9254(2) 0.83281(18) 0.38037(16) 0.0285(5) Uani 1 1 d . . . . .
C02O C 0.8005(2) 0.94112(19) 0.47906(16) 0.0293(5) Uani 1 1 d . . . . .
H02O H 0.7377 0.9841 0.4899 0.035 Uiso 1 1 calc R . . . .
C02P C 0.0457(2) 0.4191(2) 1.27125(17) 0.0385(6) Uani 1 1 d . . . . .
H02P H 0.0073 0.3645 1.3079 0.046 Uiso 1 1 calc R . . . .
C02Q C 0.0676(2) 0.5535(2) 0.66740(16) 0.0320(5) Uani 1 1 d . . . . .
H02L H 0.0983 0.5214 0.7170 0.038 Uiso 1 1 calc R . . . .
H02M H -0.0056 0.5820 0.6919 0.038 Uiso 1 1 calc R . . . .
C02R C 0.8677(2) 0.9261(2) 0.54265(17) 0.0346(5) Uani 1 1 d . . . . .
H02R H 0.8489 0.9578 0.5968 0.042 Uiso 1 1 calc R . . . .
C02S C 1.4297(2) 0.0293(2) 0.52024(17) 0.0355(6) Uani 1 1 d . . . . .
H02S H 1.4672 0.0291 0.5679 0.043 Uiso 1 1 calc R . . . .
C02T C 1.2994(2) -0.05101(19) 0.16595(16) 0.0300(5) Uani 1 1 d . . . . .
H02T H 1.2352 -0.0921 0.1849 0.036 Uiso 1 1 calc R . . . .
C02U C 0.7656(2) 0.4566(2) -0.16672(16) 0.0321(5) Uani 1 1 d . . . . .
H02U H 0.7685 0.4869 -0.2247 0.039 Uiso 1 1 calc R . . . .
C02V C 0.8118(2) 0.4459(2) 0.45771(17) 0.0333(5) Uani 1 1 d . . . . .
H02V H 0.8526 0.4171 0.4067 0.040 Uiso 1 1 calc R . . . .
C02W C -0.4697(2) 0.88180(19) 0.71830(18) 0.0337(5) Uani 1 1 d . . . . .
H02A H -0.5387 0.8548 0.7055 0.040 Uiso 1 1 calc R . . . .
H02B H -0.4184 0.8991 0.6614 0.040 Uiso 1 1 calc R . . . .
C02X C 0.5283(3) 0.5602(2) 0.25770(19) 0.0395(6) Uani 1 1 d . . . . .
H02X H 0.4811 0.6102 0.2868 0.047 Uiso 1 1 calc R . . . .
C02Y C 0.98612(19) 0.12772(18) 0.24628(14) 0.0243(4) Uani 1 1 d . . . . .
H02Y H 0.9528 0.1334 0.1961 0.029 Uiso 1 1 calc R . . . .
C02Z C 0.1731(2) 0.34344(18) 0.50773(17) 0.0306(5) Uani 1 1 d . . . . .
H02Z H 0.1087 0.3028 0.5138 0.037 Uiso 1 1 calc R . . . .
C030 C 0.1211(2) 0.0152(2) -0.23296(17) 0.0330(5) Uani 1 1 d . . . . .
C031 C 0.8207(2) 1.0195(2) 0.09938(17) 0.0331(5) Uani 1 1 d . . . . .
H031 H 0.7928 1.0705 0.0631 0.040 Uiso 1 1 calc R . . . .
C032 C 0.9133(2) 0.9608(2) 0.06311(17) 0.0367(6) Uani 1 1 d . . . . .
H032 H 0.9459 0.9714 0.0022 0.044 Uiso 1 1 calc R . . . .
C033 C -0.3038(2) 0.83782(18) 0.78794(15) 0.0275(5) Uani 1 1 d . . . . .
H033 H -0.2518 0.8372 0.7296 0.033 Uiso 1 1 calc R . . . .
C034 C 0.3693(2) 0.3696(2) 0.4472(2) 0.0419(6) Uani 1 1 d . . . . .
H034 H 0.4363 0.3482 0.4120 0.050 Uiso 1 1 calc R . . . .
C035 C 0.7696(2) 1.00224(19) 0.18962(16) 0.0284(5) Uani 1 1 d . . . . .
H035 H 0.7091 1.0432 0.2144 0.034 Uiso 1 1 calc R . . . .
C036 C 0.9939(2) 0.8192(2) 0.44379(19) 0.0373(6) Uani 1 1 d . . . . .
H036 H 1.0598 0.7806 0.4314 0.045 Uiso 1 1 calc R . . . .
C037 C 0.6669(2) 0.46067(18) -0.10215(16) 0.0283(5) Uani 1 1 d . . . . .
H037 H 0.6044 0.4954 -0.1164 0.034 Uiso 1 1 calc R . . . .
C038 C -0.4952(2) 0.9795(2) 0.76994(18) 0.0328(5) Uani 1 1 d . . . . .
H03V H -0.5181 1.0349 0.7306 0.039 Uiso 1 1 calc R . . . .
H03W H -0.5576 0.9650 0.8202 0.039 Uiso 1 1 calc R . . . .
C039 C 0.5109(2) 0.52816(19) 0.17654(17) 0.0324(5) Uani 1 1 d . . . . .
H039 H 0.4549 0.5588 0.1497 0.039 Uiso 1 1 calc R . . . .
C03A C 1.4665(2) -0.0038(2) 0.05467(16) 0.0376(6) Uani 1 1 d . . . . .
H03I H 1.5120 -0.0117 -0.0016 0.045 Uiso 1 1 calc R . . . .
C03B C 0.1455(2) 0.64095(19) 0.61836(17) 0.0331(5) Uani 1 1 d . . . . .
H1AA H 0.1171 0.6703 0.5666 0.040 Uiso 1 1 calc R . . . .
H H 0.1478 0.6961 0.6584 0.040 Uiso 1 1 calc R . . . .
C03C C 0.8320(3) 0.5488(2) 0.4726(2) 0.0435(6) Uani 1 1 d . . . . .
H03J H 0.8860 0.5883 0.4320 0.052 Uiso 1 1 calc R . . . .
C03D C 0.3642(2) 0.6206(2) 0.92458(19) 0.0371(6) Uani 1 1 d . . . . .
H03X H 0.4230 0.6606 0.9352 0.045 Uiso 1 1 calc R . . . .
C03E C 0.2052(3) -0.1145(2) -0.1057(2) 0.0415(6) Uani 1 1 d . . . . .
H03E H 0.2338 -0.1572 -0.0635 0.050 Uiso 1 1 calc R . . . .
C03F C 0.0413(2) 0.1905(2) -0.27792(16) 0.0323(5) Uani 1 1 d . . . . .
H03A H 0.0358 0.2355 -0.3310 0.039 Uiso 1 1 calc R . . . .
H03B H -0.0326 0.1854 -0.2390 0.039 Uiso 1 1 calc R . . . .
C03G C 0.6148(3) 0.5190(2) 0.29617(17) 0.0396(6) Uani 1 1 d . . . . .
H03G H 0.6262 0.5420 0.3503 0.047 Uiso 1 1 calc R . . . .
C03H C 0.9628(2) 0.8641(2) 0.52580(18) 0.0385(6) Uani 1 1 d . . . . .
H2AA H 1.0062 0.8524 0.5696 0.046 Uiso 1 1 calc R . . . .
C03I C 1.3305(2) -0.0260(2) 0.53057(16) 0.0334(5) Uani 1 1 d . . . . .
H03K H 1.3021 -0.0641 0.5847 0.040 Uiso 1 1 calc R . . . .
C03J C 0.0556(2) 0.47220(19) 0.60234(16) 0.0292(5) Uani 1 1 d . . . . .
H3AA H 0.0152 0.4123 0.6358 0.035 Uiso 1 1 calc R . . . .
HA H 0.0113 0.5012 0.5600 0.035 Uiso 1 1 calc R . . . .
C03K C 0.1237(2) 0.23747(19) -0.22856(15) 0.0283(5) Uani 1 1 d . . . . .
H03C H 0.1018 0.3085 -0.2154 0.034 Uiso 1 1 calc R . . . .
H03D H 0.1987 0.2392 -0.2660 0.034 Uiso 1 1 calc R . . . .
C03L C 0.2900(2) 0.5072(2) 0.83139(16) 0.0363(6) Uani 1 1 d . . . . .
H03Y H 0.2989 0.4723 0.7789 0.044 Uiso 1 1 calc R . . . .
C03M C 0.1794(3) -0.1561(2) -0.1808(2) 0.0458(7) Uani 1 1 d . . . . .
H03M H 0.1904 -0.2268 -0.1893 0.055 Uiso 1 1 calc R . . . .
C03N C 0.6503(2) 0.2089(2) 0.58242(16) 0.0322(5) Uani 1 1 d . . . . .
H03L H 0.6290 0.1410 0.5668 0.039 Uiso 1 1 calc R . . . .
H03N H 0.7015 0.1983 0.6237 0.039 Uiso 1 1 calc R . . . .
C03O C 0.3755(2) 0.5709(2) 0.84509(18) 0.0407(6) Uani 1 1 d . . . . .
H03Z H 0.4406 0.5804 0.8009 0.049 Uiso 1 1 calc R . . . .
C03P C 0.1181(3) 0.4805(2) 1.30465(16) 0.0413(6) Uani 1 1 d . . . . .
H03 H 0.1258 0.4688 1.3643 0.050 Uiso 1 1 calc R . . . .
C03Q C -0.4171(2) 0.79922(19) 0.77406(19) 0.0363(6) Uani 1 1 d . . . . .
H0AA H -0.4067 0.7351 0.7433 0.044 Uiso 1 1 calc R . . . .
HB H -0.4669 0.7844 0.8321 0.044 Uiso 1 1 calc R . . . .
C03R C 0.1375(3) -0.0919(2) -0.24275(19) 0.0434(6) Uani 1 1 d . . . . .
H03R H 0.1194 -0.1205 -0.2926 0.052 Uiso 1 1 calc R . . . .
C03S C 0.5465(2) 0.2672(3) 0.62635(18) 0.0423(6) Uani 1 1 d . . . . .
H03O H 0.4993 0.2837 0.5828 0.051 Uiso 1 1 calc R . . . .
H03P H 0.5035 0.2235 0.6759 0.051 Uiso 1 1 calc R . . . .
C03T C 0.6910(3) 0.5328(2) 0.6072(2) 0.0485(8) Uani 1 1 d . . . . .
H03T H 0.6500 0.5626 0.6576 0.058 Uiso 1 1 calc R . . . .
C03U C 0.7714(3) 0.5920(2) 0.5481(2) 0.0516(8) Uani 1 1 d . . . . .
H03U H 0.7848 0.6606 0.5589 0.062 Uiso 1 1 calc R . . . .
C03V C 0.0802(3) 0.0826(2) -0.30569(19) 0.0444(7) Uani 1 1 d . . . . .
H03F H 0.0183 0.0471 -0.3226 0.053 Uiso 1 1 calc R . . . .
H03H H 0.1405 0.0903 -0.3584 0.053 Uiso 1 1 calc R . . . .
C03W C 0.5809(3) 0.3671(3) 0.6610(2) 0.0501(8) Uani 1 1 d . . . . .
H03Q H 0.6096 0.3498 0.7154 0.060 Uiso 1 1 calc R . . . .
H03S H 0.5148 0.4104 0.6769 0.060 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 C010 1.773(2) . ?
S001 C012 1.774(2) . ?
S002 C016 1.769(2) . ?
S002 C01B 1.765(2) . ?
S003 C01L 1.768(2) . ?
S003 C02L 1.771(2) . ?
S004 C02A 1.769(2) . ?
S004 C02N 1.770(2) . ?
O005 C00L 1.212(3) . ?
O006 C00N 1.209(3) . ?
O007 C011 1.208(3) . ?
O008 C01S 1.209(3) . ?
O009 C00M 1.205(3) . ?
O00A C00Q 1.211(3) . ?
N00B C00L 1.396(3) . ?
N00B C00N 1.409(3) . ?
N00B C020 1.471(3) . ?
O00C C013 1.210(3) . ?
O00D C027 1.210(3) . ?
N00E C00Q 1.409(3) . ?
N00E C011 1.395(3) . ?
N00E C01G 1.461(3) . ?
N00F C013 1.389(3) . ?
N00F C021 1.461(3) . ?
N00F C027 1.411(3) . ?
N00G C00W 1.431(3) . ?
N00G C015 1.402(3) . ?
N00G C01O 1.433(3) . ?
N00H C00V 1.395(3) . ?
N00H C01P 1.428(3) . ?
N00H C028 1.429(3) . ?
N00I C00X 1.400(3) . ?
N00I C01R 1.436(3) . ?
N00I C01V 1.427(3) . ?
N00J C00U 1.438(3) . ?
N00J C017 1.428(3) . ?
N00J C01F 1.399(3) . ?
N00K C00M 1.415(3) . ?
N00K C01S 1.393(3) . ?
N00K C033 1.466(3) . ?
C00L C01J 1.493(3) . ?
C00M C00P 1.482(3) . ?
C00N C01C 1.475(3) . ?
C00O C014 1.383(3) . ?
C00O C01E 1.385(3) . ?
C00O C027 1.474(3) . ?
C00P C00T 1.385(3) . ?
C00P C02B 1.389(3) . ?
C00Q C00R 1.473(3) . ?
C00R C018 1.387(3) . ?
C00R C02Y 1.382(3) . ?
C00S H00S 0.9300 . ?
C00S C012 1.384(3) . ?
C00S C01H 1.383(4) . ?
C00T H00T 0.9300 . ?
C00T C022 1.392(3) . ?
C00U C01B 1.383(3) . ?
C00U C02T 1.394(3) . ?
C00V C01I 1.411(3) . ?
C00V C01Z 1.414(3) . ?
C00W C01L 1.390(4) . ?
C00W C02I 1.391(3) . ?
C00X C01A 1.414(3) . ?
C00X C024 1.411(3) . ?
C00Y C01X 1.394(3) . ?
C00Y C020 1.525(3) . ?
C00Y C029 1.396(3) . ?
C00Z C019 1.392(3) . ?
C00Z C01U 1.399(3) . ?
C00Z C033 1.524(3) . ?
C010 C01P 1.388(3) . ?
C010 C02C 1.390(3) . ?
C011 C018 1.497(3) . ?
C012 C028 1.396(3) . ?
C013 C014 1.489(3) . ?
C014 C01I 1.377(3) . ?
C015 C01D 1.411(3) . ?
C015 C022 1.409(3) . ?
C016 C017 1.390(3) . ?
C016 C026 1.392(3) . ?
C017 C01W 1.392(3) . ?
C018 C01Y 1.376(3) . ?
C019 H019 0.9300 . ?
C019 C025 1.383(4) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.369(3) . ?
C01B C01N 1.397(3) . ?
C01C C01J 1.390(3) . ?
C01C C01Q 1.381(3) . ?
C01D H01D 0.9300 . ?
C01D C02B 1.373(3) . ?
C01E H01E 0.9300 . ?
C01E C01Z 1.386(3) . ?
C01F C01Y 1.418(3) . ?
C01F C023 1.409(3) . ?
C01G H01G 0.9800 . ?
C01G C01K 1.523(3) . ?
C01G C03N 1.527(3) . ?
C01H H01H 0.9300 . ?
C01H C02U 1.390(4) . ?
C01I H01I 0.9300 . ?
C01K C02M 1.400(3) . ?
C01K C02V 1.389(4) . ?
C01L C03D 1.393(3) . ?
C01M H01M 0.9300 . ?
C01M C02A 1.396(3) . ?
C01M C032 1.387(4) . ?
C01N H01N 0.9300 . ?
C01N C03A 1.386(4) . ?
C01O C02G 1.392(3) . ?
C01O C02L 1.380(3) . ?
C01P C039 1.392(3) . ?
C01Q H01Q 0.9300 . ?
C01Q C024 1.385(3) . ?
C01R C02A 1.392(3) . ?
C01R C035 1.390(3) . ?
C01S C02B 1.488(3) . ?
C01T C021 1.527(3) . ?
C01T C02F 1.392(3) . ?
C01T C030 1.395(3) . ?
C01U C02E 1.397(3) . ?
C01U C038 1.508(3) . ?
C01V C02N 1.392(3) . ?
C01V C02O 1.397(3) . ?
C01W H01W 0.9300 . ?
C01W C03I 1.388(3) . ?
C01X C02Z 1.395(3) . ?
C01X C03J 1.509(3) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9800 . ?
C020 C03B 1.523(3) . ?
C021 H021 0.9800 . ?
C021 C03K 1.526(3) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02Y 1.384(3) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02J 1.387(4) . ?
C026 H026 0.9300 . ?
C026 C02S 1.382(4) . ?
C028 C037 1.390(3) . ?
C029 H029 0.9300 . ?
C029 C034 1.388(4) . ?
C02C H02C 0.9300 . ?
C02C C03G 1.390(4) . ?
C02D H02D 0.9300 . ?
C02D C02L 1.391(3) . ?
C02D C03P 1.383(4) . ?
C02E H02E 0.9300 . ?
C02E C02J 1.378(4) . ?
C02F H02F 0.9300 . ?
C02F C03E 1.380(4) . ?
C02G H02G 0.9300 . ?
C02G C02P 1.389(4) . ?
C02H H02H 0.9300 . ?
C02H C02Z 1.384(4) . ?
C02H C034 1.375(4) . ?
C02I H02I 0.9300 . ?
C02I C03L 1.383(4) . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02K C02T 1.388(4) . ?
C02K C03A 1.387(4) . ?
C02M C03T 1.397(4) . ?
C02M C03W 1.515(4) . ?
C02N C036 1.394(3) . ?
C02O H02O 0.9300 . ?
C02O C02R 1.386(4) . ?
C02P H02P 0.9300 . ?
C02P C03P 1.380(5) . ?
C02Q H02L 0.9700 . ?
C02Q H02M 0.9700 . ?
C02Q C03B 1.524(4) . ?
C02Q C03J 1.517(3) . ?
C02R H02R 0.9300 . ?
C02R C03H 1.386(4) . ?
C02S H02S 0.9300 . ?
C02S C03I 1.380(4) . ?
C02T H02T 0.9300 . ?
C02U H02U 0.9300 . ?
C02U C037 1.389(3) . ?
C02V H02V 0.9300 . ?
C02V C03C 1.389(4) . ?
C02W H02A 0.9700 . ?
C02W H02B 0.9700 . ?
C02W C038 1.523(3) . ?
C02W C03Q 1.523(3) . ?
C02X H02X 0.9300 . ?
C02X C039 1.384(4) . ?
C02X C03G 1.383(5) . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C030 C03R 1.401(4) . ?
C030 C03V 1.512(4) . ?
C031 H031 0.9300 . ?
C031 C032 1.387(4) . ?
C031 C035 1.389(3) . ?
C032 H032 0.9300 . ?
C033 H033 0.9800 . ?
C033 C03Q 1.525(4) . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C036 C03H 1.392(4) . ?
C037 H037 0.9300 . ?
C038 H03V 0.9700 . ?
C038 H03W 0.9700 . ?
C039 H039 0.9300 . ?
C03A H03I 0.9300 . ?
C03B H1AA 0.9700 . ?
C03B H 0.9700 . ?
C03C H03J 0.9300 . ?
C03C C03U 1.380(5) . ?
C03D H03X 0.9300 . ?
C03D C03O 1.388(4) . ?
C03E H03E 0.9300 . ?
C03E C03M 1.386(4) . ?
C03F H03A 0.9700 . ?
C03F H03B 0.9700 . ?
C03F C03K 1.519(3) . ?
C03F C03V 1.519(4) . ?
C03G H03G 0.9300 . ?
C03H H2AA 0.9300 . ?
C03I H03K 0.9300 . ?
C03J H3AA 0.9700 . ?
C03J HA 0.9700 . ?
C03K H03C 0.9700 . ?
C03K H03D 0.9700 . ?
C03L H03Y 0.9300 . ?
C03L C03O 1.385(5) . ?
C03M H03M 0.9300 . ?
C03M C03R 1.375(4) . ?
C03N H03L 0.9700 . ?
C03N H03N 0.9700 . ?
C03N C03S 1.518(4) . ?
C03O H03Z 0.9300 . ?
C03P H03 0.9300 . ?
C03Q H0AA 0.9700 . ?
C03Q HB 0.9700 . ?
C03R H03R 0.9300 . ?
C03S H03O 0.9700 . ?
C03S H03P 0.9700 . ?
C03S C03W 1.515(5) . ?
C03T H03T 0.9300 . ?
C03T C03U 1.378(5) . ?
C03U H03U 0.9300 . ?
C03V H03F 0.9700 . ?
C03V H03H 0.9700 . ?
C03W H03Q 0.9700 . ?
C03W H03S 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
C010 S001 C012 97.33(10) . . ?
C01B S002 C016 97.69(11) . . ?
C01L S003 C02L 98.20(11) . . ?
C02A S004 C02N 98.92(11) . . ?
C00L N00B C00N 111.61(18) . . ?
C00L N00B C020 122.43(18) . . ?
C00N N00B C020 124.17(19) . . ?
C00Q N00E C01G 122.37(17) . . ?
C011 N00E C00Q 111.65(17) . . ?
C011 N00E C01G 125.94(18) . . ?
C013 N00F C021 125.73(18) . . ?
C013 N00F C027 111.34(18) . . ?
C027 N00F C021 122.93(18) . . ?
C00W N00G C01O 114.15(17) . . ?
C015 N00G C00W 119.93(17) . . ?
C015 N00G C01O 120.84(18) . . ?
C00V N00H C01P 121.55(19) . . ?
C00V N00H C028 122.94(17) . . ?
C01P N00H C028 114.37(18) . . ?
C00X N00I C01R 120.77(19) . . ?
C00X N00I C01V 119.68(18) . . ?
C01V N00I C01R 115.96(19) . . ?
C017 N00J C00U 114.95(17) . . ?
C01F N00J C00U 121.86(17) . . ?
C01F N00J C017 121.73(17) . . ?
C00M N00K C033 125.08(19) . . ?
C01S N00K C00M 111.74(18) . . ?
C01S N00K C033 121.6(2) . . ?
O005 C00L N00B 124.9(2) . . ?
O005 C00L C01J 129.1(2) . . ?
N00B C00L C01J 105.98(18) . . ?
O009 C00M N00K 124.8(2) . . ?
O009 C00M C00P 129.7(2) . . ?
N00K C00M C00P 105.53(19) . . ?
O006 C00N N00B 125.1(2) . . ?
O006 C00N C01C 129.1(2) . . ?
N00B C00N C01C 105.85(18) . . ?
C014 C00O C01E 119.7(2) . . ?
C014 C00O C027 108.44(18) . . ?
C01E C00O C027 131.8(2) . . ?
C00T C00P C00M 131.9(2) . . ?
C00T C00P C02B 119.6(2) . . ?
C02B C00P C00M 108.45(19) . . ?
O00A C00Q N00E 124.0(2) . . ?
O00A C00Q C00R 129.9(2) . . ?
N00E C00Q C00R 106.13(17) . . ?
C018 C00R C00Q 108.39(18) . . ?
C02Y C00R C00Q 131.60(19) . . ?
C02Y C00R C018 120.0(2) . . ?
C012 C00S H00S 120.1 . . ?
C01H C00S H00S 120.1 . . ?
C01H C00S C012 119.8(2) . . ?
C00P C00T H00T 120.7 . . ?
C00P C00T C022 118.6(2) . . ?
C022 C00T H00T 120.7 . . ?
C01B C00U N00J 118.6(2) . . ?
C01B C00U C02T 119.8(2) . . ?
C02T C00U N00J 121.5(2) . . ?
N00H C00V C01I 120.82(19) . . ?
N00H C00V C01Z 120.17(19) . . ?
C01I C00V C01Z 119.0(2) . . ?
C01L C00W N00G 119.3(2) . . ?
C01L C00W C02I 119.7(2) . . ?
C02I C00W N00G 121.1(2) . . ?
N00I C00X C01A 120.30(19) . . ?
N00I C00X C024 120.7(2) . . ?
C024 C00X C01A 119.0(2) . . ?
C01X C00Y C020 121.05(19) . . ?
C01X C00Y C029 119.5(2) . . ?
C029 C00Y C020 119.5(2) . . ?
C019 C00Z C01U 119.5(2) . . ?
C019 C00Z C033 119.47(19) . . ?
C01U C00Z C033 121.1(2) . . ?
C01P C010 S001 118.74(17) . . ?
C01P C010 C02C 120.6(2) . . ?
C02C C010 S001 120.62(19) . . ?
O007 C011 N00E 125.5(2) . . ?
O007 C011 C018 128.9(2) . . ?
N00E C011 C018 105.58(18) . . ?
C00S C012 S001 120.34(17) . . ?
C00S C012 C028 120.4(2) . . ?
C028 C012 S001 119.26(17) . . ?
O00C C013 N00F 125.3(2) . . ?
O00C C013 C014 128.6(2) . . ?
N00F C013 C014 106.09(18) . . ?
C00O C014 C013 108.06(19) . . ?
C01I C014 C00O 123.4(2) . . ?
C01I C014 C013 128.45(19) . . ?
N00G C015 C01D 120.19(19) . . ?
N00G C015 C022 120.66(18) . . ?
C022 C015 C01D 119.15(19) . . ?
C017 C016 S002 119.70(16) . . ?
C017 C016 C026 120.3(2) . . ?
C026 C016 S002 119.99(19) . . ?
C016 C017 N00J 118.7(2) . . ?
C016 C017 C01W 119.6(2) . . ?
C01W C017 N00J 121.7(2) . . ?
C00R C018 C011 108.14(18) . . ?
C01Y C018 C00R 123.05(19) . . ?
C01Y C018 C011 128.77(19) . . ?
C00Z C019 H019 119.4 . . ?
C025 C019 C00Z 121.2(2) . . ?
C025 C019 H019 119.4 . . ?
C00X C01A H01A 121.1 . . ?
C01J C01A C00X 117.9(2) . . ?
C01J C01A H01A 121.1 . . ?
C00U C01B S002 119.99(17) . . ?
C00U C01B C01N 120.5(2) . . ?
C01N C01B S002 119.4(2) . . ?
C01J C01C C00N 108.79(19) . . ?
C01Q C01C C00N 131.2(2) . . ?
C01Q C01C C01J 119.9(2) . . ?
C015 C01D H01D 121.1 . . ?
C02B C01D C015 117.9(2) . . ?
C02B C01D H01D 121.1 . . ?
C00O C01E H01E 120.8 . . ?
C00O C01E C01Z 118.5(2) . . ?
C01Z C01E H01E 120.8 . . ?
N00J C01F C01Y 120.42(18) . . ?
N00J C01F C023 120.80(19) . . ?
C023 C01F C01Y 118.77(19) . . ?
N00E C01G H01G 106.3 . . ?
N00E C01G C01K 112.73(19) . . ?
N00E C01G C03N 112.49(19) . . ?
C01K C01G H01G 106.3 . . ?
C01K C01G C03N 112.14(19) . . ?
C03N C01G H01G 106.3 . . ?
C00S C01H H01H 119.8 . . ?
C00S C01H C02U 120.3(2) . . ?
C02U C01H H01H 119.8 . . ?
C00V C01I H01I 121.3 . . ?
C014 C01I C00V 117.46(19) . . ?
C014 C01I H01I 121.3 . . ?
C01A C01J C00L 129.3(2) . . ?
C01A C01J C01C 122.9(2) . . ?
C01C C01J C00L 107.74(19) . . ?
C02M C01K C01G 120.1(2) . . ?
C02V C01K C01G 120.5(2) . . ?
C02V C01K C02M 119.3(2) . . ?
C00W C01L S003 119.06(17) . . ?
C00W C01L C03D 120.2(2) . . ?
C03D C01L S003 120.7(2) . . ?
C02A C01M H01M 120.2 . . ?
C032 C01M H01M 120.2 . . ?
C032 C01M C02A 119.5(2) . . ?
C01B C01N H01N 120.2 . . ?
C03A C01N C01B 119.6(2) . . ?
C03A C01N H01N 120.2 . . ?
C02G C01O N00G 120.8(2) . . ?
C02L C01O N00G 119.3(2) . . ?
C02L C01O C02G 119.8(2) . . ?
C010 C01P N00H 119.16(19) . . ?
C010 C01P C039 119.8(2) . . ?
C039 C01P N00H 121.0(2) . . ?
C01C C01Q H01Q 120.7 . . ?
C01C C01Q C024 118.6(2) . . ?
C024 C01Q H01Q 120.7 . . ?
C02A C01R N00I 118.7(2) . . ?
C035 C01R N00I 121.0(2) . . ?
C035 C01R C02A 120.2(2) . . ?
O008 C01S N00K 125.1(2) . . ?
O008 C01S C02B 128.9(2) . . ?
N00K C01S C02B 105.96(19) . . ?
C02F C01T C021 120.6(2) . . ?
C02F C01T C030 119.9(2) . . ?
C030 C01T C021 119.4(2) . . ?
C00Z C01U C038 121.6(2) . . ?
C02E C01U C00Z 118.5(2) . . ?
C02E C01U C038 119.8(2) . . ?
C02N C01V N00I 119.6(2) . . ?
C02N C01V C02O 119.8(2) . . ?
C02O C01V N00I 120.6(2) . . ?
C017 C01W H01W 120.0 . . ?
C03I C01W C017 119.9(2) . . ?
C03I C01W H01W 120.0 . . ?
C00Y C01X C02Z 118.9(2) . . ?
C00Y C01X C03J 121.57(19) . . ?
C02Z C01X C03J 119.5(2) . . ?
C018 C01Y C01F 117.61(19) . . ?
C018 C01Y H01Y 121.2 . . ?
C01F C01Y H01Y 121.2 . . ?
C00V C01Z H01Z 119.1 . . ?
C01E C01Z C00V 121.75(19) . . ?
C01E C01Z H01Z 119.1 . . ?
N00B C020 C00Y 110.17(17) . . ?
N00B C020 H020 106.9 . . ?
N00B C020 C03B 112.12(19) . . ?
C00Y C020 H020 106.9 . . ?
C03B C020 C00Y 113.34(19) . . ?
C03B C020 H020 106.9 . . ?
N00F C021 C01T 112.54(17) . . ?
N00F C021 H021 106.3 . . ?
N00F C021 C03K 112.49(19) . . ?
C01T C021 H021 106.3 . . ?
C03K C021 C01T 112.29(18) . . ?
C03K C021 H021 106.3 . . ?
C00T C022 C015 121.56(19) . . ?
C00T C022 H022 119.2 . . ?
C015 C022 H022 119.2 . . ?
C01F C023 H023 118.9 . . ?
C02Y C023 C01F 122.10(19) . . ?
C02Y C023 H023 118.9 . . ?
C00X C024 H024 119.2 . . ?
C01Q C024 C00X 121.6(2) . . ?
C01Q C024 H024 119.2 . . ?
C019 C025 H025 120.2 . . ?
C019 C025 C02J 119.6(2) . . ?
C02J C025 H025 120.2 . . ?
C016 C026 H026 120.3 . . ?
C02S C026 C016 119.4(2) . . ?
C02S C026 H026 120.3 . . ?
O00D C027 N00F 123.6(2) . . ?
O00D C027 C00O 130.4(2) . . ?
N00F C027 C00O 105.98(18) . . ?
C012 C028 N00H 118.18(19) . . ?
C037 C028 N00H 122.3(2) . . ?
C037 C028 C012 119.5(2) . . ?
C00Y C029 H029 119.6 . . ?
C034 C029 C00Y 120.9(2) . . ?
C034 C029 H029 119.6 . . ?
C01M C02A S004 119.72(19) . . ?
C01R C02A S004 120.41(18) . . ?
C01R C02A C01M 119.9(2) . . ?
C00P C02B C01S 108.27(19) . . ?
C01D C02B C00P 123.2(2) . . ?
C01D C02B C01S 128.6(2) . . ?
C010 C02C H02C 120.3 . . ?
C03G C02C C010 119.3(2) . . ?
C03G C02C H02C 120.3 . . ?
C02L C02D H02D 120.6 . . ?
C03P C02D H02D 120.6 . . ?
C03P C02D C02L 118.8(3) . . ?
C01U C02E H02E 119.2 . . ?
C02J C02E C01U 121.7(2) . . ?
C02J C02E H02E 119.2 . . ?
C01T C02F H02F 119.5 . . ?
C03E C02F C01T 121.0(2) . . ?
C03E C02F H02F 119.5 . . ?
C01O C02G H02G 120.5 . . ?
C02P C02G C01O 119.0(2) . . ?
C02P C02G H02G 120.5 . . ?
C02Z C02H H02H 120.0 . . ?
C034 C02H H02H 120.0 . . ?
C034 C02H C02Z 120.0(2) . . ?
C00W C02I H02I 120.0 . . ?
C03L C02I C00W 120.1(3) . . ?
C03L C02I H02I 120.0 . . ?
C025 C02J H02J 120.2 . . ?
C02E C02J C025 119.6(2) . . ?
C02E C02J H02J 120.2 . . ?
C02T C02K H02K 119.5 . . ?
C03A C02K H02K 119.5 . . ?
C03A C02K C02T 120.9(2) . . ?
C01O C02L S003 119.33(16) . . ?
C01O C02L C02D 121.1(2) . . ?
C02D C02L S003 119.6(2) . . ?
C01K C02M C03W 121.8(3) . . ?
C03T C02M C01K 118.5(3) . . ?
C03T C02M C03W 119.7(2) . . ?
C01V C02N S004 119.75(18) . . ?
C01V C02N C036 120.3(2) . . ?
C036 C02N S004 119.99(19) . . ?
C01V C02O H02O 120.1 . . ?
C02R C02O C01V 119.8(2) . . ?
C02R C02O H02O 120.1 . . ?
C02G C02P H02P 119.6 . . ?
C03P C02P C02G 120.8(2) . . ?
C03P C02P H02P 119.6 . . ?
H02L C02Q H02M 108.2 . . ?
C03B C02Q H02L 109.7 . . ?
C03B C02Q H02M 109.7 . . ?
C03J C02Q H02L 109.7 . . ?
C03J C02Q H02M 109.7 . . ?
C03J C02Q C03B 109.63(19) . . ?
C02O C02R H02R 119.9 . . ?
C03H C02R C02O 120.2(2) . . ?
C03H C02R H02R 119.9 . . ?
C026 C02S H02S 119.7 . . ?
C03I C02S C026 120.6(2) . . ?
C03I C02S H02S 119.7 . . ?
C00U C02T H02T 120.3 . . ?
C02K C02T C00U 119.3(2) . . ?
C02K C02T H02T 120.3 . . ?
C01H C02U H02U 120.0 . . ?
C037 C02U C01H 119.9(2) . . ?
C037 C02U H02U 120.0 . . ?
C01K C02V H02V 119.3 . . ?
C01K C02V C03C 121.3(3) . . ?
C03C C02V H02V 119.3 . . ?
H02A C02W H02B 108.2 . . ?
C038 C02W H02A 109.7 . . ?
C038 C02W H02B 109.7 . . ?
C03Q C02W H02A 109.7 . . ?
C03Q C02W H02B 109.7 . . ?
C03Q C02W C038 109.7(2) . . ?
C039 C02X H02X 119.5 . . ?
C03G C02X H02X 119.5 . . ?
C03G C02X C039 120.9(2) . . ?
C00R C02Y C023 118.40(19) . . ?
C00R C02Y H02Y 120.8 . . ?
C023 C02Y H02Y 120.8 . . ?
C01X C02Z H02Z 119.4 . . ?
C02H C02Z C01X 121.1(2) . . ?
C02H C02Z H02Z 119.4 . . ?
C01T C030 C03R 118.0(2) . . ?
C01T C030 C03V 122.6(2) . . ?
C03R C030 C03V 119.4(2) . . ?
C032 C031 H031 119.9 . . ?
C032 C031 C035 120.3(2) . . ?
C035 C031 H031 119.9 . . ?
C01M C032 H032 119.8 . . ?
C031 C032 C01M 120.3(2) . . ?
C031 C032 H032 119.8 . . ?
N00K C033 C00Z 110.41(18) . . ?
N00K C033 H033 106.7 . . ?
N00K C033 C03Q 112.4(2) . . ?
C00Z C033 H033 106.7 . . ?
C00Z C033 C03Q 113.53(19) . . ?
C03Q C033 H033 106.7 . . ?
C029 C034 H034 120.2 . . ?
C02H C034 C029 119.6(2) . . ?
C02H C034 H034 120.2 . . ?
C01R C035 H035 120.2 . . ?
C031 C035 C01R 119.5(2) . . ?
C031 C035 H035 120.2 . . ?
C02N C036 H036 120.3 . . ?
C03H C036 C02N 119.4(2) . . ?
C03H C036 H036 120.3 . . ?
C028 C037 H037 120.0 . . ?
C02U C037 C028 120.0(2) . . ?
C02U C037 H037 120.0 . . ?
C01U C038 C02W 112.8(2) . . ?
C01U C038 H03V 109.0 . . ?
C01U C038 H03W 109.0 . . ?
C02W C038 H03V 109.0 . . ?
C02W C038 H03W 109.0 . . ?
H03V C038 H03W 107.8 . . ?
C01P C039 H039 120.3 . . ?
C02X C039 C01P 119.4(2) . . ?
C02X C039 H039 120.3 . . ?
C01N C03A C02K 119.7(2) . . ?
C01N C03A H03I 120.2 . . ?
C02K C03A H03I 120.2 . . ?
C020 C03B C02Q 109.70(19) . . ?
C020 C03B H1AA 109.7 . . ?
C020 C03B H 109.7 . . ?
C02Q C03B H1AA 109.7 . . ?
C02Q C03B H 109.7 . . ?
H1AA C03B H 108.2 . . ?
C02V C03C H03J 120.2 . . ?
C03U C03C C02V 119.5(3) . . ?
C03U C03C H03J 120.2 . . ?
C01L C03D H03X 120.2 . . ?
C03O C03D C01L 119.6(3) . . ?
C03O C03D H03X 120.2 . . ?
C02F C03E H03E 120.1 . . ?
C02F C03E C03M 119.7(2) . . ?
C03M C03E H03E 120.1 . . ?
H03A C03F H03B 108.1 . . ?
C03K C03F H03A 109.6 . . ?
C03K C03F H03B 109.6 . . ?
C03K C03F C03V 110.3(2) . . ?
C03V C03F H03A 109.6 . . ?
C03V C03F H03B 109.6 . . ?
C02C C03G H03G 120.1 . . ?
C02X C03G C02C 119.9(2) . . ?
C02X C03G H03G 120.1 . . ?
C02R C03H C036 120.4(2) . . ?
C02R C03H H2AA 119.8 . . ?
C036 C03H H2AA 119.8 . . ?
C01W C03I H03K 120.0 . . ?
C02S C03I C01W 120.0(2) . . ?
C02S C03I H03K 120.0 . . ?
C01X C03J C02Q 112.8(2) . . ?
C01X C03J H3AA 109.0 . . ?
C01X C03J HA 109.0 . . ?
C02Q C03J H3AA 109.0 . . ?
C02Q C03J HA 109.0 . . ?
H3AA C03J HA 107.8 . . ?
C021 C03K H03C 109.9 . . ?
C021 C03K H03D 109.9 . . ?
C03F C03K C021 108.8(2) . . ?
C03F C03K H03C 109.9 . . ?
C03F C03K H03D 109.9 . . ?
H03C C03K H03D 108.3 . . ?
C02I C03L H03Y 119.9 . . ?
C02I C03L C03O 120.2(2) . . ?
C03O C03L H03Y 119.9 . . ?
C03E C03M H03M 120.3 . . ?
C03R C03M C03E 119.5(3) . . ?
C03R C03M H03M 120.3 . . ?
C01G C03N H03L 110.1 . . ?
C01G C03N H03N 110.1 . . ?
H03L C03N H03N 108.4 . . ?
C03S C03N C01G 108.0(2) . . ?
C03S C03N H03L 110.1 . . ?
C03S C03N H03N 110.1 . . ?
C03D C03O H03Z 119.9 . . ?
C03L C03O C03D 120.2(2) . . ?
C03L C03O H03Z 119.9 . . ?
C02D C03P H03 119.8 . . ?
C02P C03P C02D 120.4(2) . . ?
C02P C03P H03 119.8 . . ?
C02W C03Q C033 110.0(2) . . ?
C02W C03Q H0AA 109.7 . . ?
C02W C03Q HB 109.7 . . ?
C033 C03Q H0AA 109.7 . . ?
C033 C03Q HB 109.7 . . ?
H0AA C03Q HB 108.2 . . ?
C030 C03R H03R 119.0 . . ?
C03M C03R C030 121.9(3) . . ?
C03M C03R H03R 119.0 . . ?
C03N C03S H03O 109.7 . . ?
C03N C03S H03P 109.7 . . ?
H03O C03S H03P 108.2 . . ?
C03W C03S C03N 110.0(2) . . ?
C03W C03S H03O 109.7 . . ?
C03W C03S H03P 109.7 . . ?
C02M C03T H03T 119.1 . . ?
C03U C03T C02M 121.8(3) . . ?
C03U C03T H03T 119.1 . . ?
C03C C03U H03U 120.2 . . ?
C03T C03U C03C 119.6(3) . . ?
C03T C03U H03U 120.2 . . ?
C030 C03V C03F 113.9(2) . . ?
C030 C03V H03F 108.8 . . ?
C030 C03V H03H 108.8 . . ?
C03F C03V H03F 108.8 . . ?
C03F C03V H03H 108.8 . . ?
H03F C03V H03H 107.7 . . ?
C02M C03W H03Q 108.9 . . ?
C02M C03W H03S 108.9 . . ?
C03S C03W C02M 113.4(2) . . ?
C03S C03W H03Q 108.9 . . ?
C03S C03W H03S 108.9 . . ?
H03Q C03W H03S 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C010 C01P N00H 0.6(3) . . . . ?
S001 C010 C01P C039 -177.16(19) . . . . ?
S001 C010 C02C C03G 179.5(2) . . . . ?
S001 C012 C028 N00H -0.6(3) . . . . ?
S001 C012 C028 C037 176.62(17) . . . . ?
S002 C016 C017 N00J 1.8(2) . . . . ?
S002 C016 C017 C01W 179.60(16) . . . . ?
S002 C016 C026 C02S 177.33(18) . . . . ?
S002 C01B C01N C03A 175.17(19) . . . . ?
S003 C01L C03D C03O -178.70(18) . . . . ?
S004 C02N C036 C03H -178.2(2) . . . . ?
O005 C00L C01J C01A 0.1(4) . . . . ?
O005 C00L C01J C01C 178.7(2) . . . . ?
O006 C00N C01C C01J -177.5(2) . . . . ?
O006 C00N C01C C01Q -0.7(4) . . . . ?
O007 C011 C018 C00R -178.2(2) . . . . ?
O007 C011 C018 C01Y -0.4(4) . . . . ?
O008 C01S C02B C00P 176.3(2) . . . . ?
O008 C01S C02B C01D -3.0(4) . . . . ?
O009 C00M C00P C00T 0.0(5) . . . . ?
O009 C00M C00P C02B -179.2(3) . . . . ?
O00A C00Q C00R C018 -176.7(2) . . . . ?
O00A C00Q C00R C02Y 5.7(4) . . . . ?
N00B C00L C01J C01A -179.1(2) . . . . ?
N00B C00L C01J C01C -0.5(2) . . . . ?
N00B C00N C01C C01J 1.3(2) . . . . ?
N00B C00N C01C C01Q 178.1(2) . . . . ?
N00B C020 C03B C02Q 172.27(19) . . . . ?
O00C C013 C014 C00O -177.4(2) . . . . ?
O00C C013 C014 C01I 5.2(4) . . . . ?
N00E C00Q C00R C018 3.3(2) . . . . ?
N00E C00Q C00R C02Y -174.3(2) . . . . ?
N00E C011 C018 C00R 1.3(2) . . . . ?
N00E C011 C018 C01Y 179.1(2) . . . . ?
N00E C01G C01K C02M -151.9(2) . . . . ?
N00E C01G C01K C02V 32.0(3) . . . . ?
N00E C01G C03N C03S -177.4(2) . . . . ?
N00F C013 C014 C00O 2.6(2) . . . . ?
N00F C013 C014 C01I -174.8(2) . . . . ?
N00F C021 C03K C03F -177.24(18) . . . . ?
N00G C00W C01L S003 1.6(3) . . . . ?
N00G C00W C01L C03D -178.2(2) . . . . ?
N00G C00W C02I C03L 176.87(19) . . . . ?
N00G C015 C01D C02B 178.4(2) . . . . ?
N00G C015 C022 C00T -178.1(2) . . . . ?
N00G C01O C02G C02P 179.9(2) . . . . ?
N00G C01O C02L S003 -2.1(3) . . . . ?
N00G C01O C02L C02D 179.4(2) . . . . ?
N00H C00V C01I C014 -177.37(19) . . . . ?
N00H C00V C01Z C01E 177.44(19) . . . . ?
N00H C01P C039 C02X 179.3(2) . . . . ?
N00H C028 C037 C02U -179.1(2) . . . . ?
N00I C00X C01A C01J 178.65(19) . . . . ?
N00I C00X C024 C01Q -178.2(2) . . . . ?
N00I C01R C02A S004 -2.3(3) . . . . ?
N00I C01R C02A C01M 178.2(2) . . . . ?
N00I C01R C035 C031 -177.1(2) . . . . ?
N00I C01V C02N S004 2.1(3) . . . . ?
N00I C01V C02N C036 -176.7(2) . . . . ?
N00I C01V C02O C02R 175.7(2) . . . . ?
N00J C00U C01B S002 3.5(3) . . . . ?
N00J C00U C01B C01N -179.7(2) . . . . ?
N00J C00U C02T C02K -179.7(2) . . . . ?
N00J C017 C01W C03I -178.98(19) . . . . ?
N00J C01F C01Y C018 -179.61(19) . . . . ?
N00J C01F C023 C02Y 178.8(2) . . . . ?
N00K C00M C00P C00T 179.6(2) . . . . ?
N00K C00M C00P C02B 0.4(3) . . . . ?
N00K C01S C02B C00P -2.2(2) . . . . ?
N00K C01S C02B C01D 178.5(2) . . . . ?
N00K C033 C03Q C02W 172.1(2) . . . . ?
C00L N00B C00N O006 177.1(2) . . . . ?
C00L N00B C00N C01C -1.7(2) . . . . ?
C00L N00B C020 C00Y -105.3(2) . . . . ?
C00L N00B C020 C03B 127.5(2) . . . . ?
C00M N00K C01S O008 -176.1(2) . . . . ?
C00M N00K C01S C02B 2.4(3) . . . . ?
C00M N00K C033 C00Z 63.5(3) . . . . ?
C00M N00K C033 C03Q -64.4(3) . . . . ?
C00M C00P C00T C022 -180.0(2) . . . . ?
C00M C00P C02B C01D -179.5(2) . . . . ?
C00M C00P C02B C01S 1.1(3) . . . . ?
C00N N00B C00L O005 -177.9(2) . . . . ?
C00N N00B C00L C01J 1.4(2) . . . . ?
C00N N00B C020 C00Y 58.2(3) . . . . ?
C00N N00B C020 C03B -69.0(3) . . . . ?
C00N C01C C01J C00L -0.5(2) . . . . ?
C00N C01C C01J C01A 178.21(18) . . . . ?
C00N C01C C01Q C024 -177.0(2) . . . . ?
C00O C014 C01I C00V -0.4(3) . . . . ?
C00O C01E C01Z C00V 0.1(3) . . . . ?
C00P C00T C022 C015 -0.6(3) . . . . ?
C00Q N00E C011 O007 -179.6(2) . . . . ?
C00Q N00E C011 C018 0.9(2) . . . . ?
C00Q N00E C01G C01K -110.9(2) . . . . ?
C00Q N00E C01G C03N 121.1(2) . . . . ?
C00Q C00R C018 C011 -2.8(2) . . . . ?
C00Q C00R C018 C01Y 179.2(2) . . . . ?
C00Q C00R C02Y C023 179.4(2) . . . . ?
C00R C018 C01Y C01F 0.8(3) . . . . ?
C00S C012 C028 N00H -179.8(2) . . . . ?
C00S C012 C028 C037 -2.5(3) . . . . ?
C00S C01H C02U C037 -1.7(4) . . . . ?
C00T C00P C02B C01D 1.1(3) . . . . ?
C00T C00P C02B C01S -178.2(2) . . . . ?
C00U N00J C017 C016 46.3(3) . . . . ?
C00U N00J C017 C01W -131.5(2) . . . . ?
C00U N00J C01F C01Y -168.4(2) . . . . ?
C00U N00J C01F C023 10.1(3) . . . . ?
C00U C01B C01N C03A -1.6(3) . . . . ?
C00V N00H C01P C010 118.5(2) . . . . ?
C00V N00H C01P C039 -63.7(3) . . . . ?
C00V N00H C028 C012 -118.6(2) . . . . ?
C00V N00H C028 C037 64.3(3) . . . . ?
C00W N00G C015 C01D 13.0(3) . . . . ?
C00W N00G C015 C022 -167.2(2) . . . . ?
C00W N00G C01O C02G -128.0(2) . . . . ?
C00W N00G C01O C02L 48.8(3) . . . . ?
C00W C01L C03D C03O 1.1(3) . . . . ?
C00W C02I C03L C03O 1.5(3) . . . . ?
C00X N00I C01R C02A -112.2(2) . . . . ?
C00X N00I C01R C035 69.9(3) . . . . ?
C00X N00I C01V C02N 112.4(2) . . . . ?
C00X N00I C01V C02O -67.4(3) . . . . ?
C00X C01A C01J C00L 178.5(2) . . . . ?
C00X C01A C01J C01C 0.1(3) . . . . ?
C00Y C01X C02Z C02H -0.4(4) . . . . ?
C00Y C01X C03J C02Q -20.3(3) . . . . ?
C00Y C020 C03B C02Q 46.8(3) . . . . ?
C00Y C029 C034 C02H -2.4(4) . . . . ?
C00Z C019 C025 C02J -0.5(4) . . . . ?
C00Z C01U C02E C02J -0.6(4) . . . . ?
C00Z C01U C038 C02W -20.1(3) . . . . ?
C00Z C033 C03Q C02W 45.9(3) . . . . ?
C010 S001 C012 C00S 141.62(19) . . . . ?
C010 S001 C012 C028 -37.5(2) . . . . ?
C010 C01P C039 C02X -3.0(4) . . . . ?
C010 C02C C03G C02X -1.8(4) . . . . ?
C011 N00E C00Q O00A 177.4(2) . . . . ?
C011 N00E C00Q C00R -2.6(3) . . . . ?
C011 N00E C01G C01K 66.5(3) . . . . ?
C011 N00E C01G C03N -61.5(3) . . . . ?
C011 C018 C01Y C01F -176.7(2) . . . . ?
C012 S001 C010 C01P 37.5(2) . . . . ?
C012 S001 C010 C02C -140.0(2) . . . . ?
C012 C00S C01H C02U 3.0(4) . . . . ?
C012 C028 C037 C02U 3.8(3) . . . . ?
C013 N00F C021 C01T 75.1(3) . . . . ?
C013 N00F C021 C03K -52.9(3) . . . . ?
C013 N00F C027 O00D 177.7(2) . . . . ?
C013 N00F C027 C00O -0.7(2) . . . . ?
C013 C014 C01I C00V 176.7(2) . . . . ?
C014 C00O C01E C01Z 2.9(3) . . . . ?
C014 C00O C027 O00D -175.9(2) . . . . ?
C014 C00O C027 N00F 2.4(2) . . . . ?
C015 N00G C00W C01L 106.5(2) . . . . ?
C015 N00G C00W C02I -74.1(3) . . . . ?
C015 N00G C01O C02G 77.3(3) . . . . ?
C015 N00G C01O C02L -105.9(2) . . . . ?
C015 C01D C02B C00P 0.0(3) . . . . ?
C015 C01D C02B C01S 179.2(2) . . . . ?
C016 S002 C01B C00U 34.38(19) . . . . ?
C016 S002 C01B C01N -142.46(18) . . . . ?
C016 C017 C01W C03I 3.3(3) . . . . ?
C016 C026 C02S C03I 2.9(4) . . . . ?
C017 N00J C00U C01B -49.4(3) . . . . ?
C017 N00J C00U C02T 126.8(2) . . . . ?
C017 N00J C01F C01Y -2.8(3) . . . . ?
C017 N00J C01F C023 175.6(2) . . . . ?
C017 C016 C026 C02S -1.7(3) . . . . ?
C017 C01W C03I C02S -2.1(3) . . . . ?
C018 C00R C02Y C023 2.0(3) . . . . ?
C019 C00Z C01U C02E -0.2(3) . . . . ?
C019 C00Z C01U C038 -179.3(2) . . . . ?
C019 C00Z C033 N00K 38.9(3) . . . . ?
C019 C00Z C033 C03Q 166.1(2) . . . . ?
C019 C025 C02J C02E -0.2(4) . . . . ?
C01A C00X C024 C01Q 2.0(3) . . . . ?
C01B S002 C016 C017 -37.16(18) . . . . ?
C01B S002 C016 C026 143.81(18) . . . . ?
C01B C00U C02T C02K -3.6(3) . . . . ?
C01B C01N C03A C02K -1.3(4) . . . . ?
C01C C01Q C024 C00X -1.0(3) . . . . ?
C01D C015 C022 C00T 1.7(3) . . . . ?
C01E C00O C014 C013 179.56(19) . . . . ?
C01E C00O C014 C01I -2.8(3) . . . . ?
C01E C00O C027 O00D 1.0(4) . . . . ?
C01E C00O C027 N00F 179.3(2) . . . . ?
C01F N00J C00U C01B 117.0(2) . . . . ?
C01F N00J C00U C02T -66.8(3) . . . . ?
C01F N00J C017 C016 -120.2(2) . . . . ?
C01F N00J C017 C01W 62.1(3) . . . . ?
C01F C023 C02Y C00R 0.8(3) . . . . ?
C01G N00E C00Q O00A -4.8(4) . . . . ?
C01G N00E C00Q C00R 175.2(2) . . . . ?
C01G N00E C011 O007 2.7(4) . . . . ?
C01G N00E C011 C018 -176.8(2) . . . . ?
C01G C01K C02M C03T -177.1(2) . . . . ?
C01G C01K C02M C03W 3.6(4) . . . . ?
C01G C01K C02V C03C 177.1(2) . . . . ?
C01G C03N C03S C03W -66.7(3) . . . . ?
C01H C00S C012 S001 -179.99(19) . . . . ?
C01H C00S C012 C028 -0.8(3) . . . . ?
C01H C02U C037 C028 -1.8(4) . . . . ?
C01I C00V C01Z C01E -3.4(3) . . . . ?
C01J C01C C01Q C024 -0.5(3) . . . . ?
C01K C01G C03N C03S 54.3(3) . . . . ?
C01K C02M C03T C03U 0.1(4) . . . . ?
C01K C02M C03W C03S -15.1(4) . . . . ?
C01K C02V C03C C03U -0.2(4) . . . . ?
C01L S003 C02L C01O -35.25(19) . . . . ?
C01L S003 C02L C02D 143.24(19) . . . . ?
C01L C00W C02I C03L -3.7(3) . . . . ?
C01L C03D C03O C03L -3.3(4) . . . . ?
C01O N00G C00W C01L -48.5(3) . . . . ?
C01O N00G C00W C02I 130.9(2) . . . . ?
C01O N00G C015 C01D 166.3(2) . . . . ?
C01O N00G C015 C022 -13.9(3) . . . . ?
C01O C02G C02P C03P 0.0(4) . . . . ?
C01P N00H C00V C01I -177.4(2) . . . . ?
C01P N00H C00V C01Z 1.8(3) . . . . ?
C01P N00H C028 C012 49.3(3) . . . . ?
C01P N00H C028 C037 -127.8(2) . . . . ?
C01P C010 C02C C03G 2.0(4) . . . . ?
C01Q C01C C01J C00L -177.72(18) . . . . ?
C01Q C01C C01J C01A 1.0(3) . . . . ?
C01R N00I C00X C01A 160.8(2) . . . . ?
C01R N00I C00X C024 -18.9(3) . . . . ?
C01R N00I C01V C02N -46.4(3) . . . . ?
C01R N00I C01V C02O 133.8(2) . . . . ?
C01S N00K C00M O009 177.8(2) . . . . ?
C01S N00K C00M C00P -1.8(3) . . . . ?
C01S N00K C033 C00Z -101.1(2) . . . . ?
C01S N00K C033 C03Q 131.0(2) . . . . ?
C01T C021 C03K C03F 54.6(3) . . . . ?
C01T C02F C03E C03M -1.0(4) . . . . ?
C01T C030 C03R C03M -0.9(5) . . . . ?
C01T C030 C03V C03F -15.2(4) . . . . ?
C01U C00Z C019 C025 0.8(3) . . . . ?
C01U C00Z C033 N00K -142.9(2) . . . . ?
C01U C00Z C033 C03Q -15.7(3) . . . . ?
C01U C02E C02J C025 0.8(4) . . . . ?
C01V N00I C00X C01A 3.0(3) . . . . ?
C01V N00I C00X C024 -176.7(2) . . . . ?
C01V N00I C01R C02A 46.4(3) . . . . ?
C01V N00I C01R C035 -131.5(2) . . . . ?
C01V C02N C036 C03H 0.6(4) . . . . ?
C01V C02O C02R C03H 1.5(4) . . . . ?
C01X C00Y C020 N00B -143.3(2) . . . . ?
C01X C00Y C020 C03B -16.7(3) . . . . ?
C01X C00Y C029 C034 2.4(4) . . . . ?
C01Y C01F C023 C02Y -2.8(3) . . . . ?
C01Z C00V C01I C014 3.4(3) . . . . ?
C020 N00B C00L O005 -12.6(3) . . . . ?
C020 N00B C00L C01J 166.76(18) . . . . ?
C020 N00B C00N O006 12.1(3) . . . . ?
C020 N00B C00N C01C -166.75(18) . . . . ?
C020 C00Y C01X C02Z -179.5(2) . . . . ?
C020 C00Y C01X C03J 3.1(3) . . . . ?
C020 C00Y C029 C034 -179.0(2) . . . . ?
C021 N00F C013 O00C -1.1(4) . . . . ?
C021 N00F C013 C014 178.84(19) . . . . ?
C021 N00F C027 O00D -2.2(3) . . . . ?
C021 N00F C027 C00O 179.34(18) . . . . ?
C021 C01T C02F C03E 177.0(2) . . . . ?
C021 C01T C030 C03R -176.1(2) . . . . ?
C021 C01T C030 C03V 6.2(4) . . . . ?
C022 C015 C01D C02B -1.4(3) . . . . ?
C023 C01F C01Y C018 1.9(3) . . . . ?
C024 C00X C01A C01J -1.6(3) . . . . ?
C026 C016 C017 N00J -179.19(19) . . . . ?
C026 C016 C017 C01W -1.4(3) . . . . ?
C026 C02S C03I C01W -1.0(4) . . . . ?
C027 N00F C013 O00C 178.9(2) . . . . ?
C027 N00F C013 C014 -1.1(2) . . . . ?
C027 N00F C021 C01T -104.9(2) . . . . ?
C027 N00F C021 C03K 127.1(2) . . . . ?
C027 C00O C014 C013 -3.1(2) . . . . ?
C027 C00O C014 C01I 174.53(19) . . . . ?
C027 C00O C01E C01Z -173.7(2) . . . . ?
C028 N00H C00V C01I -10.3(3) . . . . ?
C028 N00H C00V C01Z 168.9(2) . . . . ?
C028 N00H C01P C010 -49.6(3) . . . . ?
C028 N00H C01P C039 128.1(2) . . . . ?
C029 C00Y C01X C02Z -1.0(3) . . . . ?
C029 C00Y C01X C03J -178.4(2) . . . . ?
C029 C00Y C020 N00B 38.2(3) . . . . ?
C029 C00Y C020 C03B 164.7(2) . . . . ?
C02A S004 C02N C01V 32.5(2) . . . . ?
C02A S004 C02N C036 -148.7(2) . . . . ?
C02A C01M C032 C031 2.9(4) . . . . ?
C02A C01R C035 C031 5.0(4) . . . . ?
C02B C00P C00T C022 -0.8(3) . . . . ?
C02C C010 C01P N00H 178.1(2) . . . . ?
C02C C010 C01P C039 0.3(4) . . . . ?
C02E C01U C038 C02W 160.8(2) . . . . ?
C02F C01T C021 N00F 29.7(3) . . . . ?
C02F C01T C021 C03K 157.9(2) . . . . ?
C02F C01T C030 C03R 0.0(4) . . . . ?
C02F C01T C030 C03V -177.8(3) . . . . ?
C02F C03E C03M C03R 0.1(5) . . . . ?
C02G C01O C02L S003 174.75(16) . . . . ?
C02G C01O C02L C02D -3.7(3) . . . . ?
C02G C02P C03P C02D -2.6(4) . . . . ?
C02I C00W C01L S003 -177.82(16) . . . . ?
C02I C00W C01L C03D 2.4(3) . . . . ?
C02I C03L C03O C03D 2.0(4) . . . . ?
C02L S003 C01L C00W 35.38(18) . . . . ?
C02L S003 C01L C03D -144.80(19) . . . . ?
C02L C01O C02G C02P 3.1(3) . . . . ?
C02L C02D C03P C02P 2.0(4) . . . . ?
C02M C01K C02V C03C 0.9(4) . . . . ?
C02M C03T C03U C03C 0.6(5) . . . . ?
C02N S004 C02A C01M 147.1(2) . . . . ?
C02N S004 C02A C01R -32.4(2) . . . . ?
C02N C01V C02O C02R -4.1(3) . . . . ?
C02N C036 C03H C02R -3.2(4) . . . . ?
C02O C01V C02N S004 -178.10(18) . . . . ?
C02O C01V C02N C036 3.1(4) . . . . ?
C02O C02R C03H C036 2.2(4) . . . . ?
C02T C00U C01B S002 -172.69(17) . . . . ?
C02T C00U C01B C01N 4.1(3) . . . . ?
C02T C02K C03A C01N 1.7(4) . . . . ?
C02V C01K C02M C03T -0.9(4) . . . . ?
C02V C01K C02M C03W 179.8(2) . . . . ?
C02V C03C C03U C03T -0.6(4) . . . . ?
C02Y C00R C018 C011 175.1(2) . . . . ?
C02Y C00R C018 C01Y -2.9(3) . . . . ?
C02Z C01X C03J C02Q 162.3(2) . . . . ?
C02Z C02H C034 C029 0.9(5) . . . . ?
C030 C01T C021 N00F -154.3(2) . . . . ?
C030 C01T C021 C03K -26.1(3) . . . . ?
C030 C01T C02F C03E 1.0(4) . . . . ?
C032 C01M C02A S004 -179.6(2) . . . . ?
C032 C01M C02A C01R -0.1(4) . . . . ?
C032 C031 C035 C01R -2.2(4) . . . . ?
C033 N00K C00M O009 11.9(4) . . . . ?
C033 N00K C00M C00P -167.7(2) . . . . ?
C033 N00K C01S O008 -9.6(4) . . . . ?
C033 N00K C01S C02B 168.9(2) . . . . ?
C033 C00Z C019 C025 179.0(2) . . . . ?
C033 C00Z C01U C02E -178.4(2) . . . . ?
C033 C00Z C01U C038 2.5(3) . . . . ?
C034 C02H C02Z C01X 0.5(4) . . . . ?
C035 C01R C02A S004 175.59(19) . . . . ?
C035 C01R C02A C01M -3.9(4) . . . . ?
C035 C031 C032 C01M -1.8(4) . . . . ?
C038 C01U C02E C02J 178.6(2) . . . . ?
C038 C02W C03Q C033 -64.0(3) . . . . ?
C039 C02X C03G C02C -0.9(4) . . . . ?
C03A C02K C02T C00U 0.7(4) . . . . ?
C03B C02Q C03J C01X 50.5(3) . . . . ?
C03E C03M C03R C030 0.8(5) . . . . ?
C03G C02X C039 C01P 3.2(4) . . . . ?
C03J C01X C02Z C02H 177.0(2) . . . . ?
C03J C02Q C03B C020 -64.5(3) . . . . ?
C03K C03F C03V C030 43.9(3) . . . . ?
C03N C01G C01K C02M -23.7(3) . . . . ?
C03N C01G C01K C02V 160.2(2) . . . . ?
C03N C03S C03W C02M 46.4(3) . . . . ?
C03P C02D C02L S003 -177.34(19) . . . . ?
C03P C02D C02L C01O 1.1(3) . . . . ?
C03Q C02W C038 C01U 50.3(3) . . . . ?
C03R C030 C03V C03F 167.1(3) . . . . ?
C03T C02M C03W C03S 165.6(3) . . . . ?
C03V C030 C03R C03M 177.0(3) . . . . ?
C03V C03F C03K C021 -64.2(3) . . . . ?
C03W C02M C03T C03U 179.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.065
_oxdiff_exptl_absorpt_empirical_full_min 0.528
_exptl_crystal_preparation       Luminescent
