# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

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

data_hc-wry
_database_code_depnum_ccdc_archive 'CCDC 1574164'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2017-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N9 O9'
_chemical_formula_sum            'C26 H25 N8 O9'
_chemical_formula_weight         593.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8865(2)
_cell_length_b                   14.2293(7)
_cell_length_c                   16.8469(8)
_cell_angle_alpha                75.358(4)
_cell_angle_beta                 87.692(3)
_cell_angle_gamma                82.114(4)
_cell_volume                     1352.35(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    296.4(7)
_cell_measurement_theta_max      71.9560
_cell_measurement_theta_min      4.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.672
_diffrn_reflns_theta_min         4.717
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.4(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   63.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00  106.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921    0.0000  120.0000 139

#__ type_ start__ end____ width___ exp.time_
  7 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00  178.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  175.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  116.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  126.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  126.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  176.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega  -33.00   55.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   70.00  173.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0363534000
_diffrn_orient_matrix_UB_12      -0.0964352000
_diffrn_orient_matrix_UB_13      0.0675481000
_diffrn_orient_matrix_UB_21      -0.0384979000
_diffrn_orient_matrix_UB_22      0.0582413000
_diffrn_orient_matrix_UB_23      0.0661095000
_diffrn_orient_matrix_UB_31      -0.2588545000
_diffrn_orient_matrix_UB_32      -0.0070661000
_diffrn_orient_matrix_UB_33      0.0002174000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4309
_reflns_number_total             5247
_reflns_odcompleteness_completeness 99.90
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.218
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.031
_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)+(0.1020P)²+0.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00N(H00D,H00F), C00P(H00G,H00H), C00V(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), N007(H007), N009(H009), N00C(H00C), N00E(H00E), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O001 O 0.7933(3) 0.34986(9) 0.61811(8) 0.0533(3) Uani 1 1 d . . . . .
O002 O 0.0546(3) 0.33087(9) 0.39477(8) 0.0548(3) Uani 1 1 d . . . . .
N003 N 0.6301(3) 0.24508(10) 0.56459(8) 0.0421(3) Uani 1 1 d . . . . .
N004 N 0.8494(3) 0.18665(11) 0.68180(9) 0.0480(4) Uani 1 1 d . . . . .
H004 H 0.8123 0.1304 0.6815 0.058 Uiso 1 1 calc R . . . .
O005 O 0.7474(3) 0.02805(12) 0.78780(9) 0.0734(5) Uani 1 1 d . . . . .
O006 O 0.6816(3) 0.04675(12) 0.38438(9) 0.0748(5) Uani 1 1 d . . . . .
N007 N 0.2101(3) 0.44397(11) 0.44044(9) 0.0483(4) Uani 1 1 d . . . . .
H007 H 0.2237 0.5050 0.4328 0.058 Uiso 1 1 calc R . . . .
O008 O 0.2563(3) 0.61587(14) 0.20319(11) 0.0755(5) Uani 1 1 d . . . . .
N009 N 0.0521(3) 0.48795(11) 0.31397(9) 0.0517(4) Uani 1 1 d . . . . .
H009 H 0.0968 0.5435 0.3121 0.062 Uiso 1 1 calc R . . . .
O00A O 0.7794(4) 0.02394(15) 0.91530(9) 0.0828(5) Uani 1 1 d . . . . .
O00B O 1.2322(3) 0.26038(16) 0.24298(10) 0.0805(5) Uani 1 1 d . . . . .
N00C N 0.8562(3) 0.13870(12) 0.44778(10) 0.0573(4) Uani 1 1 d . . . . .
H00C H 0.9353 0.1866 0.4415 0.069 Uiso 1 1 calc R . . . .
N00D N 0.8287(3) 0.05527(12) 0.84322(10) 0.0569(4) Uani 1 1 d . . . . .
N00E N 0.8945(3) 0.16311(13) 0.30946(10) 0.0570(4) Uani 1 1 d . . . . .
H00E H 0.9896 0.2016 0.3154 0.068 Uiso 1 1 calc R . . . .
O00F O 1.2492(4) 0.31523(16) 0.11278(11) 0.0901(6) Uani 1 1 d . . . . .
N00G N 0.1662(3) 0.59507(14) 0.14758(11) 0.0647(5) Uani 1 1 d . . . . .
N00H N 1.1657(3) 0.26544(14) 0.17373(11) 0.0613(4) Uani 1 1 d . . . . .
C00I C 0.7589(3) 0.26609(12) 0.62076(9) 0.0404(4) Uani 1 1 d . . . . .
C00J C 0.1016(3) 0.41455(12) 0.38416(10) 0.0421(4) Uani 1 1 d . . . . .
C00K C 0.5393(3) 0.32552(12) 0.49575(9) 0.0435(4) Uani 1 1 d . . . . .
H00A H 0.5296 0.3002 0.4478 0.052 Uiso 1 1 calc R . . . .
H00B H 0.6450 0.3740 0.4830 0.052 Uiso 1 1 calc R . . . .
C00L C 0.9959(3) 0.18991(12) 0.74387(10) 0.0431(4) Uani 1 1 d . . . . .
C00M C -0.0632(3) 0.48069(13) 0.24594(11) 0.0463(4) Uani 1 1 d . . . . .
C00N C 0.3045(3) 0.37465(13) 0.51364(10) 0.0467(4) Uani 1 1 d . . . . .
H00D H 0.2027 0.3254 0.5332 0.056 Uiso 1 1 calc R . . . .
H00F H 0.3168 0.4084 0.5563 0.056 Uiso 1 1 calc R . . . .
C00O C 0.9890(3) 0.12713(13) 0.82227(10) 0.0467(4) Uani 1 1 d . . . . .
C00P C 0.5877(3) 0.14605(13) 0.56362(11) 0.0485(4) Uani 1 1 d . . . . .
H00G H 0.4537 0.1508 0.5305 0.058 Uiso 1 1 calc R . . . .
H00H H 0.5549 0.1103 0.6191 0.058 Uiso 1 1 calc R . . . .
C00Q C 0.8563(3) 0.16011(13) 0.22969(12) 0.0503(4) Uani 1 1 d . . . . .
C00R C 0.7982(4) 0.11175(14) 0.38092(12) 0.0529(4) Uani 1 1 d . . . . .
O00S O 0.2224(4) 0.6249(2) 0.07662(12) 0.1171(9) Uani 1 1 d . . . . .
C00T C -0.0140(3) 0.53193(15) 0.16580(11) 0.0524(4) Uani 1 1 d . . . . .
C00U C 0.9842(3) 0.21001(14) 0.16320(12) 0.0512(4) Uani 1 1 d . . . . .
C00V C 0.7892(4) 0.08933(14) 0.52988(12) 0.0570(5) Uani 1 1 d . . . . .
H00I H 0.9190 0.0789 0.5662 0.068 Uiso 1 1 calc R . . . .
H00J H 0.7495 0.0256 0.5292 0.068 Uiso 1 1 calc R . . . .
C00W C 1.1590(3) 0.25445(15) 0.73075(12) 0.0543(5) Uani 1 1 d . . . . .
H00W H 1.1709 0.2968 0.6792 0.065 Uiso 1 1 calc R . . . .
C00X C 1.1339(4) 0.12985(17) 0.88452(12) 0.0610(5) Uani 1 1 d . . . . .
H00X H 1.1249 0.0874 0.9362 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.6863(4) 0.11084(16) 0.20936(13) 0.0588(5) Uani 1 1 d . . . . .
H00Y H 0.5984 0.0764 0.2509 0.071 Uiso 1 1 calc R . . . .
C00Z C 1.2899(4) 0.19536(18) 0.86938(13) 0.0653(6) Uani 1 1 d . . . . .
H00Z H 1.3864 0.1982 0.9108 0.078 Uiso 1 1 calc R . . . .
C010 C 1.3030(4) 0.25720(17) 0.79221(14) 0.0621(5) Uani 1 1 d . . . . .
H010 H 1.4102 0.3012 0.7816 0.075 Uiso 1 1 calc R . . . .
C011 C -0.2409(4) 0.42347(16) 0.25541(14) 0.0613(5) Uani 1 1 d . . . . .
H011 H -0.2817 0.3903 0.3079 0.074 Uiso 1 1 calc R . . . .
C012 C 0.9409(4) 0.21004(17) 0.08324(13) 0.0642(5) Uani 1 1 d . . . . .
H012 H 1.0277 0.2435 0.0408 0.077 Uiso 1 1 calc R . . . .
C013 C 0.6465(4) 0.11225(19) 0.12946(14) 0.0683(6) Uani 1 1 d . . . . .
H013 H 0.5314 0.0790 0.1180 0.082 Uiso 1 1 calc R . . . .
C014 C -0.1361(5) 0.5240(2) 0.09902(13) 0.0727(7) Uani 1 1 d . . . . .
H014 H -0.1027 0.5590 0.0463 0.087 Uiso 1 1 calc R . . . .
C015 C 0.7725(5) 0.1616(2) 0.06581(14) 0.0718(6) Uani 1 1 d . . . . .
H015 H 0.7433 0.1620 0.0119 0.086 Uiso 1 1 calc R . . . .
C016 C -0.3050(5) 0.4645(2) 0.11130(18) 0.0838(8) Uani 1 1 d . . . . .
H016 H -0.3843 0.4578 0.0668 0.101 Uiso 1 1 calc R . . . .
C017 C -0.3567(5) 0.4149(2) 0.18940(18) 0.0779(7) Uani 1 1 d . . . . .
H017 H -0.4723 0.3749 0.1976 0.093 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
O001 C00I 1.226(2) . ?
O002 C00J 1.227(2) . ?
N003 C00I 1.350(2) . ?
N003 C00K 1.4667(19) . ?
N003 C00P 1.468(2) . ?
N004 H004 0.8600 . ?
N004 C00I 1.382(2) . ?
N004 C00L 1.395(2) . ?
O005 N00D 1.233(2) . ?
O006 C00R 1.214(2) . ?
N007 H007 0.8600 . ?
N007 C00J 1.344(2) . ?
N007 C00N 1.447(2) . ?
O008 N00G 1.212(3) . ?
N009 H009 0.8600 . ?
N009 C00J 1.376(2) . ?
N009 C00M 1.388(2) . ?
O00A N00D 1.221(2) . ?
O00B N00H 1.227(2) . ?
N00C H00C 0.8600 . ?
N00C C00R 1.348(2) . ?
N00C C00V 1.450(2) . ?
N00D C00O 1.455(2) . ?
N00E H00E 0.8600 . ?
N00E C00Q 1.383(2) . ?
N00E C00R 1.385(3) . ?
O00F N00H 1.219(2) . ?
N00G O00S 1.212(2) . ?
N00G C00T 1.457(3) . ?
N00H C00U 1.453(3) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00K C00N 1.516(3) . ?
C00L C00O 1.398(2) . ?
C00L C00W 1.392(3) . ?
C00M C00T 1.403(3) . ?
C00M C011 1.391(3) . ?
C00N H00D 0.9700 . ?
C00N H00F 0.9700 . ?
C00O C00X 1.389(3) . ?
C00P H00G 0.9700 . ?
C00P H00H 0.9700 . ?
C00P C00V 1.515(3) . ?
C00Q C00U 1.415(3) . ?
C00Q C00Y 1.397(3) . ?
C00T C014 1.395(3) . ?
C00U C012 1.381(3) . ?
C00V H00I 0.9700 . ?
C00V H00J 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C010 1.376(3) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.369(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.370(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.379(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C017 1.367(3) . ?
C012 H012 0.9300 . ?
C012 C015 1.362(3) . ?
C013 H013 0.9300 . ?
C013 C015 1.376(3) . ?
C014 H014 0.9300 . ?
C014 C016 1.368(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.371(4) . ?
C017 H017 0.9300 . ?

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
C00I N003 C00K 118.10(13) . . ?
C00I N003 C00P 124.78(14) . . ?
C00K N003 C00P 116.96(13) . . ?
C00I N004 H004 117.2 . . ?
C00I N004 C00L 125.63(14) . . ?
C00L N004 H004 117.2 . . ?
C00J N007 H007 119.5 . . ?
C00J N007 C00N 121.10(15) . . ?
C00N N007 H007 119.5 . . ?
C00J N009 H009 116.9 . . ?
C00J N009 C00M 126.12(15) . . ?
C00M N009 H009 116.9 . . ?
C00R N00C H00C 119.0 . . ?
C00R N00C C00V 121.98(16) . . ?
C00V N00C H00C 119.0 . . ?
O005 N00D C00O 119.04(16) . . ?
O00A N00D O005 122.27(18) . . ?
O00A N00D C00O 118.69(17) . . ?
C00Q N00E H00E 116.0 . . ?
C00Q N00E C00R 127.96(16) . . ?
C00R N00E H00E 116.0 . . ?
O008 N00G C00T 119.61(17) . . ?
O00S N00G O008 121.9(2) . . ?
O00S N00G C00T 118.5(2) . . ?
O00B N00H C00U 119.65(18) . . ?
O00F N00H O00B 121.83(19) . . ?
O00F N00H C00U 118.51(19) . . ?
O001 C00I N003 122.45(15) . . ?
O001 C00I N004 122.09(15) . . ?
N003 C00I N004 115.47(14) . . ?
O002 C00J N007 123.02(15) . . ?
O002 C00J N009 124.34(15) . . ?
N007 C00J N009 112.63(15) . . ?
N003 C00K H00A 109.0 . . ?
N003 C00K H00B 109.0 . . ?
N003 C00K C00N 112.79(14) . . ?
H00A C00K H00B 107.8 . . ?
C00N C00K H00A 109.0 . . ?
C00N C00K H00B 109.0 . . ?
N004 C00L C00O 121.64(16) . . ?
C00W C00L N004 121.92(16) . . ?
C00W C00L C00O 116.43(16) . . ?
N009 C00M C00T 122.66(17) . . ?
N009 C00M C011 120.40(17) . . ?
C011 C00M C00T 116.90(17) . . ?
N007 C00N C00K 110.41(14) . . ?
N007 C00N H00D 109.6 . . ?
N007 C00N H00F 109.6 . . ?
C00K C00N H00D 109.6 . . ?
C00K C00N H00F 109.6 . . ?
H00D C00N H00F 108.1 . . ?
C00L C00O N00D 121.65(16) . . ?
C00X C00O N00D 116.26(16) . . ?
C00X C00O C00L 122.09(18) . . ?
N003 C00P H00G 109.0 . . ?
N003 C00P H00H 109.0 . . ?
N003 C00P C00V 112.74(16) . . ?
H00G C00P H00H 107.8 . . ?
C00V C00P H00G 109.0 . . ?
C00V C00P H00H 109.0 . . ?
N00E C00Q C00U 121.39(17) . . ?
N00E C00Q C00Y 122.60(18) . . ?
C00Y C00Q C00U 115.98(18) . . ?
O006 C00R N00C 122.98(18) . . ?
O006 C00R N00E 124.35(18) . . ?
N00C C00R N00E 112.61(16) . . ?
C00M C00T N00G 122.38(17) . . ?
C014 C00T N00G 116.58(19) . . ?
C014 C00T C00M 121.0(2) . . ?
C00Q C00U N00H 122.90(18) . . ?
C012 C00U N00H 115.59(18) . . ?
C012 C00U C00Q 121.50(18) . . ?
N00C C00V C00P 113.14(16) . . ?
N00C C00V H00I 109.0 . . ?
N00C C00V H00J 109.0 . . ?
C00P C00V H00I 109.0 . . ?
C00P C00V H00J 109.0 . . ?
H00I C00V H00J 107.8 . . ?
C00L C00W H00W 119.2 . . ?
C010 C00W C00L 121.62(18) . . ?
C010 C00W H00W 119.2 . . ?
C00O C00X H00X 120.2 . . ?
C00Z C00X C00O 119.63(19) . . ?
C00Z C00X H00X 120.2 . . ?
C00Q C00Y H00Y 119.3 . . ?
C013 C00Y C00Q 121.3(2) . . ?
C013 C00Y H00Y 119.3 . . ?
C00X C00Z H00Z 120.2 . . ?
C00X C00Z C010 119.57(18) . . ?
C010 C00Z H00Z 120.2 . . ?
C00W C010 C00Z 120.6(2) . . ?
C00W C010 H010 119.7 . . ?
C00Z C010 H010 119.7 . . ?
C00M C011 H011 119.2 . . ?
C017 C011 C00M 121.5(2) . . ?
C017 C011 H011 119.2 . . ?
C00U C012 H012 119.6 . . ?
C015 C012 C00U 120.8(2) . . ?
C015 C012 H012 119.6 . . ?
C00Y C013 H013 119.2 . . ?
C00Y C013 C015 121.6(2) . . ?
C015 C013 H013 119.2 . . ?
C00T C014 H014 120.1 . . ?
C016 C014 C00T 119.8(2) . . ?
C016 C014 H014 120.1 . . ?
C012 C015 C013 118.8(2) . . ?
C012 C015 H015 120.6 . . ?
C013 C015 H015 120.6 . . ?
C014 C016 H016 120.1 . . ?
C014 C016 C017 119.7(2) . . ?
C017 C016 H016 120.1 . . ?
C011 C017 C016 120.9(2) . . ?
C011 C017 H017 119.5 . . ?
C016 C017 H017 119.5 . . ?

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
N003 C00K C00N N007 -172.21(14) . . . . ?
N003 C00P C00V N00C -56.9(2) . . . . ?
N004 C00L C00O N00D -0.1(3) . . . . ?
N004 C00L C00O C00X -179.93(19) . . . . ?
N004 C00L C00W C010 -179.93(19) . . . . ?
O005 N00D C00O C00L 22.1(3) . . . . ?
O005 N00D C00O C00X -158.1(2) . . . . ?
O008 N00G C00T C00M -10.7(3) . . . . ?
O008 N00G C00T C014 169.7(2) . . . . ?
N009 C00M C00T N00G 1.5(3) . . . . ?
N009 C00M C00T C014 -178.99(19) . . . . ?
N009 C00M C011 C017 -179.8(2) . . . . ?
O00A N00D C00O C00L -158.0(2) . . . . ?
O00A N00D C00O C00X 21.8(3) . . . . ?
O00B N00H C00U C00Q 8.9(3) . . . . ?
O00B N00H C00U C012 -172.0(2) . . . . ?
N00D C00O C00X C00Z 179.8(2) . . . . ?
N00E C00Q C00U N00H 1.4(3) . . . . ?
N00E C00Q C00U C012 -177.6(2) . . . . ?
N00E C00Q C00Y C013 177.4(2) . . . . ?
O00F N00H C00U C00Q -171.7(2) . . . . ?
O00F N00H C00U C012 7.3(3) . . . . ?
N00G C00T C014 C016 178.8(2) . . . . ?
N00H C00U C012 C015 -179.1(2) . . . . ?
C00I N003 C00K C00N -90.63(19) . . . . ?
C00I N003 C00P C00V -77.8(2) . . . . ?
C00I N004 C00L C00O 146.48(19) . . . . ?
C00I N004 C00L C00W -34.7(3) . . . . ?
C00J N007 C00N C00K 83.0(2) . . . . ?
C00J N009 C00M C00T -146.9(2) . . . . ?
C00J N009 C00M C011 35.3(3) . . . . ?
C00K N003 C00I O001 3.4(3) . . . . ?
C00K N003 C00I N004 -176.79(15) . . . . ?
C00K N003 C00P C00V 97.38(18) . . . . ?
C00L N004 C00I O001 -3.3(3) . . . . ?
C00L N004 C00I N003 176.82(16) . . . . ?
C00L C00O C00X C00Z -0.3(3) . . . . ?
C00L C00W C010 C00Z 0.1(4) . . . . ?
C00M N009 C00J O002 2.2(3) . . . . ?
C00M N009 C00J N007 -178.44(18) . . . . ?
C00M C00T C014 C016 -0.7(3) . . . . ?
C00M C011 C017 C016 -1.5(4) . . . . ?
C00N N007 C00J O002 7.9(3) . . . . ?
C00N N007 C00J N009 -171.54(16) . . . . ?
C00O C00L C00W C010 -1.0(3) . . . . ?
C00O C00X C00Z C010 -0.7(4) . . . . ?
C00P N003 C00I O001 178.48(17) . . . . ?
C00P N003 C00I N004 -1.7(2) . . . . ?
C00P N003 C00K C00N 93.88(19) . . . . ?
C00Q N00E C00R O006 8.6(4) . . . . ?
C00Q N00E C00R N00C -174.14(19) . . . . ?
C00Q C00U C012 C015 0.0(4) . . . . ?
C00Q C00Y C013 C015 0.4(4) . . . . ?
C00R N00C C00V C00P -102.1(2) . . . . ?
C00R N00E C00Q C00U -173.9(2) . . . . ?
C00R N00E C00Q C00Y 8.2(3) . . . . ?
O00S N00G C00T C00M 168.9(2) . . . . ?
O00S N00G C00T C014 -10.7(3) . . . . ?
C00T C00M C011 C017 2.2(3) . . . . ?
C00T C014 C016 C017 1.5(4) . . . . ?
C00U C00Q C00Y C013 -0.6(3) . . . . ?
C00U C012 C015 C013 -0.2(4) . . . . ?
C00V N00C C00R O006 2.1(3) . . . . ?
C00V N00C C00R N00E -175.18(19) . . . . ?
C00W C00L C00O N00D -179.00(18) . . . . ?
C00W C00L C00O C00X 1.2(3) . . . . ?
C00X C00Z C010 C00W 0.8(4) . . . . ?
C00Y C00Q C00U N00H 179.46(19) . . . . ?
C00Y C00Q C00U C012 0.4(3) . . . . ?
C00Y C013 C015 C012 0.1(4) . . . . ?
C011 C00M C00T N00G 179.43(19) . . . . ?
C011 C00M C00T C014 -1.1(3) . . . . ?
C014 C016 C017 C011 -0.4(4) . . . . ?

_olex2_date_sample_data_collection 2017-05-02
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hc-wry-15-2
_database_code_depnum_ccdc_archive 'CCDC 1574166'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23.22 N9 O9, C2 H5 O0.5'
_chemical_formula_sum            'C27 H29.41 N9 O9.50'
_chemical_formula_weight         632.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1240(4)
_cell_length_b                   12.8626(5)
_cell_length_c                   16.0430(7)
_cell_angle_alpha                95.365(4)
_cell_angle_beta                 90.472(4)
_cell_angle_gamma                101.742(4)
_cell_volume                     1432.45(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    296.31(10)
_cell_measurement_theta_max      72.5900
_cell_measurement_theta_min      4.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             661
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.654
_diffrn_reflns_theta_min         4.692
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.31(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   91.00  176.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  126.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  116.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00  146.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   98.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  176.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00  126.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  109.00   1.0000    2.7000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 25 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 28 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 29 omega    1.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   93.0000   25.7650 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 32 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -60.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1730625000
_diffrn_orient_matrix_UB_12      0.0880222000
_diffrn_orient_matrix_UB_13      0.0316140000
_diffrn_orient_matrix_UB_21      0.0054810000
_diffrn_orient_matrix_UB_22      -0.0518964000
_diffrn_orient_matrix_UB_23      0.0824881000
_diffrn_orient_matrix_UB_31      0.1372642000
_diffrn_orient_matrix_UB_32      -0.0683111000
_diffrn_orient_matrix_UB_33      -0.0388075000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             5559
_reflns_odcompleteness_completeness 99.90
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.791
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0751
_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)+(0.1442P)²+0.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2
 1.53 with sigma of 0.02
 H2A-C2
 0.96 with sigma of 0.02
 H2B-C2
 0.96 with sigma of 0.02
 H2C-C2
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C1AB)=Sof(H1AC)=Sof(H1AD)=1-FVAR(1)
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
 Sof(C0AB)=1-FVAR(2)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=FVAR(2)
 Sof(N00Z)=1-FVAR(3)
 Sof(N00Y)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C00S(H00B,H00C), C012(H01A,H01B), C2AA(H2AA,H2AB), C1AA(H1AA,H1AB), C1AB(H1AC,
 H1AD), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 N003(H003), N007(H007), N008(H008), N00A(H00A), C00I(H00I), C00J(H00J),
 C00K(H00K), C00M(H00M), C00O(H00O), C00R(H00R), C00T(H00T), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C014(H014)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O001 O 0.3525(3) 0.62157(14) 0.60791(12) 0.0582(5) Uani 1 1 d . . . . .
O002 O 0.6254(4) 0.44823(15) 0.83600(12) 0.0719(6) Uani 1 1 d . . . . .
N003 N 0.5164(3) 0.58763(16) 0.72098(13) 0.0494(5) Uani 1 1 d . . . . .
H003 H 0.5479 0.5380 0.7471 0.059 Uiso 1 1 calc R . . . .
O005 O 0.0677(4) 0.17510(17) 0.48405(16) 0.0853(8) Uani 1 1 d . . . . .
O006 O 0.9458(4) 0.5420(2) 1.24730(14) 0.0818(7) Uani 1 1 d . . . . .
N007 N 0.7234(4) 0.30855(16) 0.88777(14) 0.0556(6) Uani 1 1 d . . . . .
H007 H 0.7346 0.2438 0.8744 0.067 Uiso 1 1 calc R . . . .
N008 N -0.0371(4) 0.32887(18) 0.48306(14) 0.0597(6) Uani 1 1 d . . . . .
H008 H -0.1102 0.3632 0.4588 0.072 Uiso 1 1 calc R . . . .
N009 N 0.9557(3) 0.4518(2) 1.21954(14) 0.0599(6) Uani 1 1 d . . . . .
N00A N -0.1304(4) 0.19781(18) 0.37711(15) 0.0593(6) Uani 1 1 d . . . . .
H00A H -0.1990 0.2405 0.3612 0.071 Uiso 1 1 calc R . . . .
N00B N 0.4005(4) 0.45484(18) 0.61475(15) 0.0651(7) Uani 1 1 d . . . . .
C00C C 0.4187(3) 0.55828(19) 0.64555(15) 0.0468(5) Uani 1 1 d . . . . .
C00D C 0.7784(4) 0.34972(19) 0.96979(15) 0.0472(5) Uani 1 1 d . . . . .
C00E C 0.8956(4) 0.4175(2) 1.13262(16) 0.0498(6) Uani 1 1 d . . . . .
O00F O -0.1106(5) -0.2467(2) 0.1818(2) 0.1131(11) Uani 1 1 d . . . . .
C00G C 0.5684(3) 0.69208(18) 0.75836(16) 0.0460(5) Uani 1 1 d . . . . .
O00H O 0.7224(5) 1.0770(2) 0.8388(3) 0.1195(12) Uani 1 1 d . . . . .
C00I C 0.8094(4) 0.4819(2) 1.08795(16) 0.0516(6) Uani 1 1 d . . . . .
H00I H 0.7922 0.5476 1.1125 0.062 Uiso 1 1 calc R . . . .
C00J C 0.7486(4) 0.4479(2) 1.00606(16) 0.0501(6) Uani 1 1 d . . . . .
H00J H 0.6882 0.4901 0.9753 0.060 Uiso 1 1 calc R . . . .
C00K C 0.8682(4) 0.2871(2) 1.01677(17) 0.0548(6) Uani 1 1 d . . . . .
H00K H 0.8884 0.2218 0.9928 0.066 Uiso 1 1 calc R . . . .
C00L C -0.1375(4) 0.1045(2) 0.32545(17) 0.0525(6) Uani 1 1 d . . . . .
C00M C 0.9270(4) 0.3210(2) 1.09793(17) 0.0555(6) Uani 1 1 d . . . . .
H00M H 0.9873 0.2793 1.1292 0.067 Uiso 1 1 calc R . . . .
N00N N -0.1753(5) -0.1728(3) 0.1590(2) 0.0875(9) Uani 1 1 d . . . . .
C00O C 0.5860(4) 0.7079(2) 0.84552(17) 0.0572(6) Uani 1 1 d . . . . .
H00O H 0.5637 0.6492 0.8765 0.069 Uiso 1 1 calc R . . . .
C00P C -0.0259(4) 0.2300(2) 0.45107(17) 0.0565(7) Uani 1 1 d . . . . .
N00Q N 0.7110(5) 1.0019(2) 0.8812(3) 0.0969(11) Uani 1 1 d . . . . .
C00R C -0.1979(4) 0.1018(2) 0.24266(18) 0.0600(7) Uani 1 1 d . . . . .
H00R H -0.2296 0.1623 0.2237 0.072 Uiso 1 1 calc R . . . .
C00S C 0.2816(4) 0.4162(2) 0.53954(16) 0.0574(7) Uani 1 1 d . . . . .
H00B H 0.3289 0.3579 0.5099 0.069 Uiso 1 1 calc R . . . .
H00C H 0.2931 0.4731 0.5031 0.069 Uiso 1 1 calc R . . . .
C00T C -0.0890(5) 0.0128(2) 0.3528(2) 0.0620(7) Uani 1 1 d . . . . .
H00T H -0.0493 0.0126 0.4081 0.074 Uiso 1 1 calc R . . . .
C00U C -0.1610(5) -0.0770(2) 0.2164(2) 0.0659(8) Uani 1 1 d . . . . .
C00V C 0.6683(4) 0.8948(2) 0.8389(2) 0.0670(8) Uani 1 1 d . . . . .
C00W C 0.6354(5) 0.8083(2) 0.8861(2) 0.0688(8) Uani 1 1 d . . . . .
H00W H 0.6467 0.8184 0.9442 0.083 Uiso 1 1 calc R . . . .
C00X C 0.6547(5) 0.3571(2) 0.82656(17) 0.0626(7) Uani 1 1 d . . . . .
N00Y N 0.567(6) 0.2848(12) 0.7581(7) 0.059(5) Uani 0.46(6) 1 d . . . A 1
C00Z C 0.6117(4) 0.7799(2) 0.7123(2) 0.0606(7) Uani 1 1 d . . . . .
H00Z H 0.6089 0.7702 0.6541 0.073 Uiso 1 1 calc R . . . .
C010 C -0.1003(5) -0.0765(2) 0.2978(2) 0.0674(8) Uani 1 1 d . . . . .
H010 H -0.0667 -0.1371 0.3157 0.081 Uiso 1 1 calc R . . . .
C011 C -0.2116(5) 0.0118(3) 0.18840(19) 0.0666(8) Uani 1 1 d . . . . .
H011 H -0.2545 0.0106 0.1333 0.080 Uiso 1 1 calc R . . . .
C012 C 0.0723(5) 0.3781(2) 0.55786(17) 0.0624(7) Uani 1 1 d . . . . .
H01A H 0.0612 0.3270 0.5993 0.075 Uiso 1 1 calc R . . . .
H01B H 0.0200 0.4382 0.5811 0.075 Uiso 1 1 calc R . . . .
O013 O -0.2497(7) -0.1761(3) 0.0906(2) 0.1384(15) Uani 1 1 d . . . . .
C014 C 0.6586(5) 0.8808(2) 0.7531(2) 0.0695(8) Uani 1 1 d . . . . .
H014 H 0.6839 0.9397 0.7224 0.083 Uiso 1 1 calc R . . . .
O016 O 0.7384(9) 1.0144(3) 0.9558(3) 0.176(2) Uani 1 1 d . . . . .
O0AA O 1.0134(4) 0.3893(2) 1.26168(14) 0.0800(7) Uani 1 1 d . . . . .
C2AA C 0.4139(7) 0.3671(5) 0.6740(3) 0.053(2) Uani 0.611(15) 1 d . . . A 1
H2AA H 0.3744 0.3877 0.7298 0.064 Uiso 0.611(15) 1 calc R . . A 1
H2AB H 0.3318 0.2999 0.6529 0.064 Uiso 0.611(15) 1 calc R . . A 1
C1AA C 0.6206(7) 0.3569(4) 0.6758(3) 0.0527(16) Uani 0.594(11) 1 d . . . A 1
H1AA H 0.7110 0.4239 0.6891 0.063 Uiso 0.594(11) 1 calc R . . A 1
H1AB H 0.6578 0.3170 0.6265 0.063 Uiso 0.594(11) 1 calc R . . A 1
C1AB C 0.5496(10) 0.3943(5) 0.6390(4) 0.047(2) Uani 0.406(11) 1 d . . . A 2
H1AC H 0.6583 0.4419 0.6682 0.057 Uiso 0.406(11) 1 calc R . . A 2
H1AD H 0.5945 0.3573 0.5901 0.057 Uiso 0.406(11) 1 calc R . . A 2
C0AB C 0.4424(11) 0.3140(7) 0.6977(5) 0.053(2) Uani 0.389(15) 1 d . . . A 2
O1 O 0.5000 0.0000 0.5000 0.151(3) Uani 1 2 d S T P . .
C2 C 0.6436(15) 0.0638(11) 0.6059(8) 0.318(7) Uani 1 1 d D U . . .
H2A H 0.5859 0.0678 0.6597 0.478 Uiso 1 1 calc DGR . . . .
H2B H 0.7655 0.1125 0.6081 0.478 Uiso 1 1 calc DGR . . . .
H2C H 0.6616 -0.0076 0.5913 0.478 Uiso 1 1 calc DGR . . . .
C4 C 0.4949(16) 0.0974(6) 0.5312(10) 0.422(15) Uani 1 1 d D . . . .
H4A H 0.3709 0.1077 0.5508 0.506 Uiso 1 1 calc R . . . .
H4B H 0.5554 0.1535 0.4978 0.506 Uiso 1 1 calc R . . . .
N00Z N 0.661(4) 0.3047(11) 0.7484(6) 0.052(4) Uani 0.54(6) 1 d . . . A 2


_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
O001 C00C 1.222(3) . ?
O002 C00X 1.229(3) . ?
N003 H003 0.8600 . ?
N003 C00C 1.373(3) . ?
N003 C00G 1.395(3) . ?
O005 C00P 1.217(3) . ?
O006 N009 1.219(3) . ?
N007 H007 0.8600 . ?
N007 C00D 1.394(3) . ?
N007 C00X 1.350(3) . ?
N008 H008 0.8600 . ?
N008 C00P 1.344(3) . ?
N008 C012 1.446(3) . ?
N009 C00E 1.456(3) . ?
N009 O0AA 1.227(3) . ?
N00A H00A 0.8600 . ?
N00A C00L 1.385(3) . ?
N00A C00P 1.379(3) . ?
N00B C00C 1.355(3) . ?
N00B C00S 1.456(3) . ?
N00B C2AA 1.558(7) . ?
N00B C1AB 1.508(8) . ?
C00D C00J 1.397(3) . ?
C00D C00K 1.393(4) . ?
C00E C00I 1.375(4) . ?
C00E C00M 1.373(4) . ?
O00F N00N 1.221(5) . ?
C00G C00O 1.395(4) . ?
C00G C00Z 1.391(4) . ?
O00H N00Q 1.222(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.382(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.368(4) . ?
C00L C00R 1.388(4) . ?
C00L C00T 1.400(4) . ?
C00M H00M 0.9300 . ?
N00N C00U 1.454(4) . ?
N00N O013 1.207(5) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.368(4) . ?
N00Q C00V 1.449(4) . ?
N00Q O016 1.201(6) . ?
C00R H00R 0.9300 . ?
C00R C011 1.367(4) . ?
C00S H00B 0.9700 . ?
C00S H00C 0.9700 . ?
C00S C012 1.512(4) . ?
C00T H00T 0.9300 . ?
C00T C010 1.370(4) . ?
C00U C010 1.371(5) . ?
C00U C011 1.378(5) . ?
C00V C00W 1.385(5) . ?
C00V C014 1.372(5) . ?
C00W H00W 0.9300 . ?
C00X N00Y 1.421(15) . ?
C00X N00Z 1.372(8) . ?
N00Y C1AA 1.69(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.373(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C014 H014 0.9300 . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C1AA 1.505(7) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AB H1AC 0.9700 . ?
C1AB H1AD 0.9700 . ?
C1AB C0AB 1.552(11) . ?
C0AB N00Z 1.78(2) . ?
O1 C4 1.313(8) 2_656 ?
O1 C4 1.313(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.735(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 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
C00C N003 H003 117.6 . . ?
C00C N003 C00G 124.8(2) . . ?
C00G N003 H003 117.6 . . ?
C00D N007 H007 115.8 . . ?
C00X N007 H007 115.8 . . ?
C00X N007 C00D 128.5(2) . . ?
C00P N008 H008 119.7 . . ?
C00P N008 C012 120.7(2) . . ?
C012 N008 H008 119.7 . . ?
O006 N009 C00E 118.2(2) . . ?
O006 N009 O0AA 122.8(2) . . ?
O0AA N009 C00E 119.0(2) . . ?
C00L N00A H00A 116.3 . . ?
C00P N00A H00A 116.3 . . ?
C00P N00A C00L 127.4(2) . . ?
C00C N00B C00S 118.7(2) . . ?
C00C N00B C2AA 120.8(2) . . ?
C00C N00B C1AB 119.0(3) . . ?
C00S N00B C2AA 114.1(2) . . ?
C00S N00B C1AB 119.1(3) . . ?
O001 C00C N003 122.2(2) . . ?
O001 C00C N00B 121.7(2) . . ?
N00B C00C N003 116.1(2) . . ?
N007 C00D C00J 124.0(2) . . ?
C00K C00D N007 116.4(2) . . ?
C00K C00D C00J 119.6(2) . . ?
C00I C00E N009 119.4(2) . . ?
C00M C00E N009 118.6(2) . . ?
C00M C00E C00I 122.1(2) . . ?
N003 C00G C00O 118.1(2) . . ?
C00Z C00G N003 122.7(2) . . ?
C00Z C00G C00O 119.1(2) . . ?
C00E C00I H00I 120.4 . . ?
C00E C00I C00J 119.2(2) . . ?
C00J C00I H00I 120.4 . . ?
C00D C00J H00J 120.2 . . ?
C00I C00J C00D 119.6(2) . . ?
C00I C00J H00J 120.2 . . ?
C00D C00K H00K 119.7 . . ?
C00M C00K C00D 120.5(2) . . ?
C00M C00K H00K 119.7 . . ?
N00A C00L C00R 118.0(2) . . ?
N00A C00L C00T 123.4(2) . . ?
C00R C00L C00T 118.6(3) . . ?
C00E C00M H00M 120.5 . . ?
C00K C00M C00E 119.1(2) . . ?
C00K C00M H00M 120.5 . . ?
O00F N00N C00U 118.5(4) . . ?
O013 N00N O00F 122.6(3) . . ?
O013 N00N C00U 118.9(4) . . ?
C00G C00O H00O 119.5 . . ?
C00W C00O C00G 121.0(3) . . ?
C00W C00O H00O 119.5 . . ?
O005 C00P N008 123.2(2) . . ?
O005 C00P N00A 123.7(2) . . ?
N008 C00P N00A 113.1(2) . . ?
O00H N00Q C00V 118.2(4) . . ?
O016 N00Q O00H 122.2(3) . . ?
O016 N00Q C00V 119.6(4) . . ?
C00L C00R H00R 119.3 . . ?
C011 C00R C00L 121.3(3) . . ?
C011 C00R H00R 119.3 . . ?
N00B C00S H00B 109.0 . . ?
N00B C00S H00C 109.0 . . ?
N00B C00S C012 113.1(2) . . ?
H00B C00S H00C 107.8 . . ?
C012 C00S H00B 109.0 . . ?
C012 C00S H00C 109.0 . . ?
C00L C00T H00T 120.1 . . ?
C010 C00T C00L 119.8(3) . . ?
C010 C00T H00T 120.1 . . ?
C010 C00U N00N 119.8(3) . . ?
C010 C00U C011 120.9(3) . . ?
C011 C00U N00N 119.3(3) . . ?
C00W C00V N00Q 119.3(3) . . ?
C014 C00V N00Q 119.5(3) . . ?
C014 C00V C00W 121.1(3) . . ?
C00O C00W C00V 118.7(3) . . ?
C00O C00W H00W 120.7 . . ?
C00V C00W H00W 120.7 . . ?
O002 C00X N007 123.9(2) . . ?
O002 C00X N00Y 120.4(6) . . ?
O002 C00X N00Z 121.6(4) . . ?
N007 C00X N00Y 113.3(4) . . ?
N007 C00X N00Z 113.0(3) . . ?
C00X N00Y C1AA 102.5(16) . . ?
C00G C00Z H00Z 120.1 . . ?
C014 C00Z C00G 119.7(3) . . ?
C014 C00Z H00Z 120.1 . . ?
C00T C010 C00U 120.3(3) . . ?
C00T C010 H010 119.9 . . ?
C00U C010 H010 119.9 . . ?
C00R C011 C00U 119.1(3) . . ?
C00R C011 H011 120.5 . . ?
C00U C011 H011 120.5 . . ?
N008 C012 C00S 111.5(2) . . ?
N008 C012 H01A 109.3 . . ?
N008 C012 H01B 109.3 . . ?
C00S C012 H01A 109.3 . . ?
C00S C012 H01B 109.3 . . ?
H01A C012 H01B 108.0 . . ?
C00V C014 C00Z 120.1(3) . . ?
C00V C014 H014 119.9 . . ?
C00Z C014 H014 119.9 . . ?
N00B C2AA H2AA 110.5 . . ?
N00B C2AA H2AB 110.5 . . ?
H2AA C2AA H2AB 108.7 . . ?
C1AA C2AA N00B 106.3(4) . . ?
C1AA C2AA H2AA 110.5 . . ?
C1AA C2AA H2AB 110.5 . . ?
N00Y C1AA H1AA 114.1 . . ?
N00Y C1AA H1AB 114.1 . . ?
C2AA C1AA N00Y 87.1(13) . . ?
C2AA C1AA H1AA 114.1 . . ?
C2AA C1AA H1AB 114.1 . . ?
H1AA C1AA H1AB 111.3 . . ?
N00B C1AB H1AC 111.0 . . ?
N00B C1AB H1AD 111.0 . . ?
N00B C1AB C0AB 103.9(5) . . ?
H1AC C1AB H1AD 109.0 . . ?
C0AB C1AB H1AC 111.0 . . ?
C0AB C1AB H1AD 111.0 . . ?
C1AB C0AB N00Z 91.9(9) . . ?
C4 O1 C4 180.0 2_656 . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
O1 C4 C2 80.4(8) . . ?
O1 C4 H4A 115.2 . . ?
O1 C4 H4B 115.2 . . ?
C2 C4 H4A 115.2 . . ?
C2 C4 H4B 115.2 . . ?
H4A C4 H4B 112.2 . . ?
C00X N00Z C0AB 104.3(12) . . ?

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
O002 C00X N00Y C1AA 50(2) . . . . ?
O002 C00X N00Z C0AB -52.9(18) . . . . ?
N003 C00G C00O C00W -179.6(3) . . . . ?
N003 C00G C00Z C014 178.9(3) . . . . ?
O006 N009 C00E C00I -7.6(4) . . . . ?
O006 N009 C00E C00M 172.5(3) . . . . ?
N007 C00D C00J C00I -179.7(2) . . . . ?
N007 C00D C00K C00M -179.9(3) . . . . ?
N007 C00X N00Y C1AA -146.3(8) . . . . ?
N007 C00X N00Z C0AB 140.4(6) . . . . ?
N009 C00E C00I C00J -178.5(2) . . . . ?
N009 C00E C00M C00K 178.9(2) . . . . ?
N00A C00L C00R C011 -178.9(3) . . . . ?
N00A C00L C00T C010 179.8(3) . . . . ?
N00B C00S C012 N008 -173.2(2) . . . . ?
N00B C2AA C1AA N00Y 167.4(4) . . . . ?
N00B C1AB C0AB N00Z -155.3(4) . . . . ?
C00C N003 C00G C00O 151.6(3) . . . . ?
C00C N003 C00G C00Z -31.4(4) . . . . ?
C00C N00B C00S C012 -86.8(3) . . . . ?
C00C N00B C2AA C1AA -92.5(4) . . . . ?
C00C N00B C1AB C0AB 109.5(4) . . . . ?
C00D N007 C00X O002 -2.0(5) . . . . ?
C00D N007 C00X N00Y -164.7(18) . . . . ?
C00D N007 C00X N00Z 164.3(14) . . . . ?
C00D C00K C00M C00E 0.2(4) . . . . ?
C00E C00I C00J C00D -1.0(4) . . . . ?
O00F N00N C00U C010 -8.8(5) . . . . ?
O00F N00N C00U C011 172.1(3) . . . . ?
C00G N003 C00C O001 -7.0(4) . . . . ?
C00G N003 C00C N00B 172.6(3) . . . . ?
C00G C00O C00W C00V -0.1(5) . . . . ?
C00G C00Z C014 C00V 1.9(5) . . . . ?
O00H N00Q C00V C00W -173.5(3) . . . . ?
O00H N00Q C00V C014 5.6(5) . . . . ?
C00I C00E C00M C00K -0.9(4) . . . . ?
C00J C00D C00K C00M 0.1(4) . . . . ?
C00K C00D C00J C00I 0.3(4) . . . . ?
C00L N00A C00P O005 -4.9(5) . . . . ?
C00L N00A C00P N008 174.8(3) . . . . ?
C00L C00R C011 C00U -1.2(5) . . . . ?
C00L C00T C010 C00U -0.8(5) . . . . ?
C00M C00E C00I C00J 1.4(4) . . . . ?
N00N C00U C010 C00T -179.0(3) . . . . ?
N00N C00U C011 C00R 180.0(3) . . . . ?
C00O C00G C00Z C014 -4.2(4) . . . . ?
C00P N008 C012 C00S 75.8(3) . . . . ?
C00P N00A C00L C00R -159.3(3) . . . . ?
C00P N00A C00L C00T 21.5(5) . . . . ?
N00Q C00V C00W C00O 176.8(3) . . . . ?
N00Q C00V C014 C00Z -177.7(3) . . . . ?
C00R C00L C00T C010 0.6(4) . . . . ?
C00S N00B C00C O001 -6.6(4) . . . . ?
C00S N00B C00C N003 173.7(3) . . . . ?
C00S N00B C2AA C1AA 115.9(3) . . . . ?
C00S N00B C1AB C0AB -91.2(5) . . . . ?
C00T C00L C00R C011 0.4(5) . . . . ?
C00W C00V C014 C00Z 1.4(5) . . . . ?
C00X N007 C00D C00J 8.3(5) . . . . ?
C00X N007 C00D C00K -171.8(3) . . . . ?
C00X N00Y C1AA C2AA -106.3(16) . . . . ?
C00Z C00G C00O C00W 3.3(4) . . . . ?
C010 C00U C011 C00R 1.0(5) . . . . ?
C011 C00U C010 C00T 0.0(5) . . . . ?
C012 N008 C00P O005 3.3(5) . . . . ?
C012 N008 C00P N00A -176.4(3) . . . . ?
O013 N00N C00U C010 171.5(4) . . . . ?
O013 N00N C00U C011 -7.5(5) . . . . ?
C014 C00V C00W C00O -2.3(5) . . . . ?
O016 N00Q C00V C00W 8.3(6) . . . . ?
O016 N00Q C00V C014 -172.6(4) . . . . ?
O0AA N009 C00E C00I 172.2(3) . . . . ?
O0AA N009 C00E C00M -7.6(4) . . . . ?
C2AA N00B C00C O001 -157.0(3) . . . . ?
C2AA N00B C00C N003 23.3(4) . . . . ?
C2AA N00B C00S C012 65.5(4) . . . . ?
C1AB N00B C00C O001 152.7(4) . . . . ?
C1AB N00B C00C N003 -26.9(5) . . . . ?
C1AB N00B C00S C012 113.9(4) . . . . ?
C1AB C0AB N00Z C00X 108.9(12) . . . . ?

_olex2_date_sample_data_collection 2017-06-19
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hc-wry-8_sq
_database_code_depnum_ccdc_archive 'CCDC 1574165'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N9 O9, C2 H6 O S'
_chemical_formula_sum            'C27 H31 N9 O10 S'
_chemical_formula_weight         673.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7261(5)
_cell_length_b                   12.0465(6)
_cell_length_c                   14.5821(5)
_cell_angle_alpha                83.686(3)
_cell_angle_beta                 74.878(4)
_cell_angle_gamma                79.380(4)
_cell_volume                     1783.98(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    296.31(10)
_cell_measurement_theta_max      72.5080
_cell_measurement_theta_min      4.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19863
_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         72.673
_diffrn_reflns_theta_min         4.327
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.31(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   63.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -35.00   66.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   91.00  176.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  135.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   87.00  178.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  109.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 23 omega   70.00  178.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega    7.00  108.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   23.00   90.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00   72.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 30 omega   13.00  103.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   70.0000   91.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1266885000
_diffrn_orient_matrix_UB_12      -0.0329979000
_diffrn_orient_matrix_UB_13      -0.0772128000
_diffrn_orient_matrix_UB_21      -0.0007393000
_diffrn_orient_matrix_UB_22      0.1254461000
_diffrn_orient_matrix_UB_23      -0.0351042000
_diffrn_orient_matrix_UB_31      0.0817471000
_diffrn_orient_matrix_UB_32      0.0132740000
_diffrn_orient_matrix_UB_33      0.0695233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5613
_reflns_number_total             6937
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.057
_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)+(0.1224P)²+0.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Sof(H6BD)=Sof(H6BE)=Sof(H6BF)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(S0B)=1-FVAR(1)
 Sof(S0A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00M(H00B,H00D), C00Q(H00E,H00F), C00S(H00G,H00I), C00T(H00J,H00K)
3.b Me refined with riding coordinates:
 C6(H6AA,H6AB,H6AC), C6(H6BD,H6BE,H6BF), C0AA(H0AA,H0AB,H0AC), C0AA(H0AD,H0AE,
 H0AF)
3.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), N009(H009), N00A(H00A), N00C(H00C), C00H(H00H),
 C00P(H00P), C00R(H00R), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C015(H015), C016(H016), C017(H017)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O002 O 0.28520(18) 0.74172(13) 1.07251(12) 0.0705(4) Uani 1 1 d . . . . .
O003 O 0.08155(17) 1.02623(15) 0.85104(12) 0.0714(4) Uani 1 1 d . . . . .
O004 O 0.46739(18) 1.23502(17) 0.69457(11) 0.0775(5) Uani 1 1 d . . . . .
N005 N 0.21207(17) 1.04011(15) 0.94664(12) 0.0551(4) Uani 1 1 d . . . . .
N006 N 0.34896(17) 1.17234(16) 0.60792(12) 0.0583(4) Uani 1 1 d . . . . .
H006 H 0.271499 1.160564 0.610182 0.070 Uiso 1 1 calc R . . . .
N007 N 0.17154(18) 0.86492(16) 0.92248(13) 0.0606(4) Uani 1 1 d . . . . .
H007 H 0.221231 0.839118 0.960313 0.073 Uiso 1 1 calc R . . . .
O008 O 0.5136(2) 1.03727(18) 0.21309(12) 0.0894(6) Uani 1 1 d . . . . .
N009 N 0.33798(19) 0.87635(15) 1.14438(13) 0.0606(4) Uani 1 1 d . . . . .
H009 H 0.384696 0.893123 1.179058 0.073 Uiso 1 1 calc R . . . .
N00A N 0.26838(18) 1.19132(16) 0.76668(12) 0.0592(4) Uani 1 1 d . . . . .
H00A H 0.199693 1.168680 0.760484 0.071 Uiso 1 1 calc R . . . .
N00B N 0.4419(2) 1.04840(17) 0.29209(13) 0.0682(5) Uani 1 1 d . . . . .
N00C N 0.41343(19) 0.69006(14) 1.17800(13) 0.0614(4) Uani 1 1 d . . . . .
H00C H 0.445807 0.716449 1.217539 0.074 Uiso 1 1 calc R . . . .
O00D O 0.3365(2) 1.0177(2) 0.31450(15) 0.1108(8) Uani 1 1 d . . . . .
O00E O 0.2844(3) 0.39257(19) 1.02129(18) 0.1058(7) Uani 1 1 d . . . . .
C00F C 0.4397(2) 1.15928(16) 0.52003(13) 0.0516(4) Uani 1 1 d . . . . .
N00G N 0.3601(3) 0.33824(19) 1.06482(17) 0.0807(6) Uani 1 1 d . . . . .
C00H C 0.3988(2) 1.11658(17) 0.45030(14) 0.0534(4) Uani 1 1 d . . . . .
H00H H 0.314072 1.101006 0.462028 0.064 Uiso 1 1 calc R . . . .
C00I C 0.15078(19) 0.97978(18) 0.90351(13) 0.0551(5) Uani 1 1 d . . . . .
C00J C 0.3425(2) 0.76761(18) 1.12795(14) 0.0566(5) Uani 1 1 d . . . . .
C00K C 0.4857(2) 1.09760(16) 0.36339(13) 0.0549(5) Uani 1 1 d . . . . .
C00L C 0.3676(2) 1.20140(16) 0.69062(13) 0.0530(4) Uani 1 1 d . . . . .
C00M C 0.3118(2) 0.98989(17) 0.99727(14) 0.0551(5) Uani 1 1 d . . . . .
H00B H 0.374152 1.041210 0.989757 0.066 Uiso 1 1 calc R . . . .
H00D H 0.358697 0.920082 0.969143 0.066 Uiso 1 1 calc R . . . .
C00N C 0.1198(2) 0.7850(2) 0.88632(15) 0.0592(5) Uani 1 1 d . . . . .
C00O C 0.4395(2) 0.57276(17) 1.17232(14) 0.0563(5) Uani 1 1 d . . . . .
C00P C 0.3848(2) 0.51407(19) 1.12010(16) 0.0611(5) Uani 1 1 d . . . . .
H00P H 0.326858 0.552362 1.085231 0.073 Uiso 1 1 calc R . . . .
C00Q C 0.2750(2) 1.21822(19) 0.86015(14) 0.0611(5) Uani 1 1 d . . . . .
H00E H 0.255639 1.299635 0.864510 0.073 Uiso 1 1 calc R . . . .
H00F H 0.363097 1.192568 0.867788 0.073 Uiso 1 1 calc R . . . .
C00R C 0.5660(2) 1.1841(2) 0.49958(15) 0.0621(5) Uani 1 1 d . . . . .
H00R H 0.593691 1.215507 0.544829 0.075 Uiso 1 1 calc R . . . .
C00S C 0.1800(2) 1.16343(18) 0.93888(14) 0.0586(5) Uani 1 1 d . . . . .
H00G H 0.178236 1.192342 0.998802 0.070 Uiso 1 1 calc R . . . .
H00I H 0.093034 1.184584 0.928009 0.070 Uiso 1 1 calc R . . . .
C00T C 0.2537(2) 0.96489(18) 1.10310(14) 0.0588(5) Uani 1 1 d . . . . .
H00J H 0.240320 1.033310 1.136217 0.071 Uiso 1 1 calc R . . . .
H00K H 0.169114 0.941960 1.111707 0.071 Uiso 1 1 calc R . . . .
C00U C 0.4180(2) 0.39830(19) 1.12096(16) 0.0651(5) Uani 1 1 d . . . . .
O00V O 0.3889(3) 0.23611(19) 1.0643(2) 0.1268(10) Uani 1 1 d . . . . .
C00W C 0.0554(2) 0.8099(2) 0.81378(17) 0.0693(6) Uani 1 1 d . . . . .
H00W H 0.045705 0.882298 0.784106 0.083 Uiso 1 1 calc R . . . .
C00X C 0.6120(2) 1.1182(2) 0.34237(16) 0.0671(6) Uani 1 1 d . . . . .
H00X H 0.669322 1.103121 0.283535 0.081 Uiso 1 1 calc R . . . .
C00Y C 0.1351(3) 0.6755(2) 0.92659(19) 0.0755(6) Uani 1 1 d . . . . .
H00Y H 0.179548 0.658149 0.974553 0.091 Uiso 1 1 calc R . . . .
C00Z C 0.6504(2) 1.1620(2) 0.41157(17) 0.0729(6) Uani 1 1 d . . . . .
H00Z H 0.735383 1.177160 0.399093 0.088 Uiso 1 1 calc R . . . .
C010 C 0.5265(3) 0.5119(2) 1.22235(19) 0.0746(6) Uani 1 1 d . . . . .
H010 H 0.564202 0.549981 1.257496 0.090 Uiso 1 1 calc R . . . .
N011 N -0.0665(4) 0.7514(4) 0.7126(3) 0.1212(11) Uani 1 1 d . . . . .
C012 C 0.5035(3) 0.3367(2) 1.1701(2) 0.0784(7) Uani 1 1 d . . . . .
H012 H 0.523832 0.258282 1.169146 0.094 Uiso 1 1 calc R . . . .
C013 C 0.0061(3) 0.7236(3) 0.7870(2) 0.0827(8) Uani 1 1 d . . . . .
O014 O -0.0482(5) 0.8356(4) 0.6591(3) 0.1694(16) Uani 1 1 d . . . . .
C015 C 0.0857(3) 0.5915(3) 0.8969(2) 0.0927(9) Uani 1 1 d . . . . .
H015 H 0.097836 0.518177 0.924289 0.111 Uiso 1 1 calc R . . . .
C016 C 0.5579(3) 0.3958(2) 1.2207(2) 0.0863(8) Uani 1 1 d . . . . .
H016 H 0.616882 0.356888 1.254427 0.104 Uiso 1 1 calc R . . . .
C017 C 0.0186(3) 0.6163(3) 0.8270(2) 0.0964(10) Uani 1 1 d . . . . .
H017 H -0.017278 0.561014 0.807516 0.116 Uiso 1 1 calc R . . . .
O4 O -0.1353(5) 0.6865(4) 0.7046(3) 0.201(2) Uani 1 1 d . . . . .
S0A S -0.02872(12) 1.12067(17) 0.66714(10) 0.1109(7) Uani 0.639(3) 1 d . . P A
1
O3 O 0.1118(3) 1.1053(4) 0.6203(3) 0.1681(15) Uani 1 1 d . . . . .
C6 C -0.0562(5) 1.2659(7) 0.6977(4) 0.185(3) Uani 1 1 d . . . . .
H6AA H -0.146526 1.287554 0.729640 0.277 Uiso 0.639(3) 1 calc R . P A 1
H6AB H -0.002028 1.273285 0.739015 0.277 Uiso 0.639(3) 1 calc R . P A 1
H6AC H -0.034678 1.313964 0.640809 0.277 Uiso 0.639(3) 1 calc R . P A 1
H6BD H 0.005302 1.309787 0.706733 0.277 Uiso 0.361(3) 1 calc R . P A 2
H6BE H -0.139294 1.313490 0.700869 0.277 Uiso 0.361(3) 1 calc R . P A 2
H6BF H -0.066033 1.205703 0.746720 0.277 Uiso 0.361(3) 1 calc R . P A 2
C0AA C -0.1142(6) 1.1368(7) 0.5822(5) 0.199(3) Uani 1 1 d . . . . .
H0AA H -0.206224 1.146940 0.611933 0.299 Uiso 0.639(3) 1 calc R . P A 1
H0AB H -0.094222 1.201896 0.540368 0.299 Uiso 0.639(3) 1 calc R . P A 1
H0AC H -0.090366 1.070625 0.546289 0.299 Uiso 0.639(3) 1 calc R . P A 1
H0AD H -0.086060 1.103898 0.521642 0.299 Uiso 0.361(3) 1 calc R . P A 2
H0AE H -0.123504 1.077773 0.632223 0.299 Uiso 0.361(3) 1 calc R . P A 2
H0AF H -0.196765 1.185560 0.586372 0.299 Uiso 0.361(3) 1 calc R . P A 2
S0B S -0.0025(3) 1.2122(4) 0.5933(2) 0.1314(14) Uani 0.361(3) 1 d . . P A 2


_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
O002 C00J 1.230(2) . ?
O003 C00I 1.224(3) . ?
O004 C00L 1.229(3) . ?
N005 C00I 1.359(3) . ?
N005 C00M 1.460(3) . ?
N005 C00S 1.461(3) . ?
N006 H006 0.8600 . ?
N006 C00F 1.397(3) . ?
N006 C00L 1.364(2) . ?
N007 H007 0.8600 . ?
N007 C00I 1.369(3) . ?
N007 C00N 1.406(3) . ?
O008 N00B 1.213(3) . ?
N009 H009 0.8600 . ?
N009 C00J 1.347(3) . ?
N009 C00T 1.451(3) . ?
N00A H00A 0.8600 . ?
N00A C00L 1.334(3) . ?
N00A C00Q 1.457(2) . ?
N00B O00D 1.207(3) . ?
N00B C00K 1.465(3) . ?
N00C H00C 0.8600 . ?
N00C C00J 1.365(3) . ?
N00C C00O 1.396(3) . ?
O00E N00G 1.214(3) . ?
C00F C00H 1.386(3) . ?
C00F C00R 1.391(3) . ?
N00G C00U 1.463(3) . ?
N00G O00V 1.212(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.377(3) . ?
C00K C00X 1.372(3) . ?
C00M H00B 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00T 1.525(3) . ?
C00N C00W 1.386(3) . ?
C00N C00Y 1.382(4) . ?
C00O C00P 1.388(3) . ?
C00O C010 1.388(3) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.374(3) . ?
C00Q H00E 0.9700 . ?
C00Q H00F 0.9700 . ?
C00Q C00S 1.504(3) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.385(3) . ?
C00S H00G 0.9700 . ?
C00S H00I 0.9700 . ?
C00T H00J 0.9700 . ?
C00T H00K 0.9700 . ?
C00U C012 1.371(4) . ?
C00W H00W 0.9300 . ?
C00W C013 1.383(4) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.371(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C015 1.381(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C016 1.378(4) . ?
N011 C013 1.469(4) . ?
N011 O014 1.222(5) . ?
N011 O4 1.204(4) . ?
C012 H012 0.9300 . ?
C012 C016 1.373(4) . ?
C013 C017 1.357(5) . ?
C015 H015 0.9300 . ?
C015 C017 1.372(5) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
S0A O3 1.469(3) . ?
S0A C6 1.805(8) . ?
S0A C0AA 1.699(5) . ?
O3 S0B 1.696(6) . ?
C6 H6AA 0.9600 . ?
C6 H6AB 0.9600 . ?
C6 H6AC 0.9600 . ?
C6 H6BD 0.9600 . ?
C6 H6BE 0.9600 . ?
C6 H6BF 0.9600 . ?
C6 S0B 1.640(8) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C0AA H0AE 0.9600 . ?
C0AA H0AF 0.9600 . ?
C0AA S0B 1.679(7) . ?

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
C00I N005 C00M 124.26(17) . . ?
C00I N005 C00S 118.07(17) . . ?
C00M N005 C00S 117.63(16) . . ?
C00F N006 H006 115.9 . . ?
C00L N006 H006 115.9 . . ?
C00L N006 C00F 128.28(18) . . ?
C00I N007 H007 116.7 . . ?
C00I N007 C00N 126.52(18) . . ?
C00N N007 H007 116.7 . . ?
C00J N009 H009 120.3 . . ?
C00J N009 C00T 119.46(16) . . ?
C00T N009 H009 120.3 . . ?
C00L N00A H00A 119.6 . . ?
C00L N00A C00Q 120.81(18) . . ?
C00Q N00A H00A 119.6 . . ?
O008 N00B C00K 119.2(2) . . ?
O00D N00B O008 121.9(2) . . ?
O00D N00B C00K 118.86(19) . . ?
C00J N00C H00C 116.3 . . ?
C00J N00C C00O 127.40(16) . . ?
C00O N00C H00C 116.3 . . ?
C00H C00F N006 116.26(18) . . ?
C00H C00F C00R 119.17(19) . . ?
C00R C00F N006 124.56(17) . . ?
O00E N00G C00U 118.7(2) . . ?
O00V N00G O00E 122.7(2) . . ?
O00V N00G C00U 118.7(3) . . ?
C00F C00H H00H 120.5 . . ?
C00K C00H C00F 118.92(19) . . ?
C00K C00H H00H 120.5 . . ?
O003 C00I N005 121.5(2) . . ?
O003 C00I N007 122.61(19) . . ?
N005 C00I N007 115.88(18) . . ?
O002 C00J N009 121.7(2) . . ?
O002 C00J N00C 123.38(19) . . ?
N009 C00J N00C 114.90(17) . . ?
C00H C00K N00B 117.95(19) . . ?
C00X C00K N00B 118.94(19) . . ?
C00X C00K C00H 123.05(19) . . ?
O004 C00L N006 122.65(19) . . ?
O004 C00L N00A 122.68(17) . . ?
N00A C00L N006 114.67(18) . . ?
N005 C00M H00B 109.1 . . ?
N005 C00M H00D 109.1 . . ?
N005 C00M C00T 112.42(17) . . ?
H00B C00M H00D 107.9 . . ?
C00T C00M H00B 109.1 . . ?
C00T C00M H00D 109.1 . . ?
C00W C00N N007 123.9(2) . . ?
C00Y C00N N007 117.0(2) . . ?
C00Y C00N C00W 119.2(2) . . ?
C00P C00O N00C 124.45(19) . . ?
C00P C00O C010 118.5(2) . . ?
C010 C00O N00C 117.06(18) . . ?
C00O C00P H00P 120.7 . . ?
C00U C00P C00O 118.7(2) . . ?
C00U C00P H00P 120.7 . . ?
N00A C00Q H00E 109.3 . . ?
N00A C00Q H00F 109.3 . . ?
N00A C00Q C00S 111.70(17) . . ?
H00E C00Q H00F 107.9 . . ?
C00S C00Q H00E 109.3 . . ?
C00S C00Q H00F 109.3 . . ?
C00F C00R H00R 120.1 . . ?
C00Z C00R C00F 119.7(2) . . ?
C00Z C00R H00R 120.1 . . ?
N005 C00S C00Q 113.45(17) . . ?
N005 C00S H00G 108.9 . . ?
N005 C00S H00I 108.9 . . ?
C00Q C00S H00G 108.9 . . ?
C00Q C00S H00I 108.9 . . ?
H00G C00S H00I 107.7 . . ?
N009 C00T C00M 111.89(18) . . ?
N009 C00T H00J 109.2 . . ?
N009 C00T H00K 109.2 . . ?
C00M C00T H00J 109.2 . . ?
C00M C00T H00K 109.2 . . ?
H00J C00T H00K 107.9 . . ?
C00P C00U N00G 117.8(2) . . ?
C012 C00U N00G 118.5(2) . . ?
C012 C00U C00P 123.7(2) . . ?
C00N C00W H00W 121.1 . . ?
C013 C00W C00N 117.8(3) . . ?
C013 C00W H00W 121.1 . . ?
C00K C00X H00X 121.3 . . ?
C00Z C00X C00K 117.3(2) . . ?
C00Z C00X H00X 121.3 . . ?
C00N C00Y H00Y 119.4 . . ?
C015 C00Y C00N 121.2(3) . . ?
C015 C00Y H00Y 119.4 . . ?
C00R C00Z H00Z 119.1 . . ?
C00X C00Z C00R 121.7(2) . . ?
C00X C00Z H00Z 119.1 . . ?
C00O C010 H010 119.5 . . ?
C016 C010 C00O 120.9(2) . . ?
C016 C010 H010 119.5 . . ?
O014 N011 C013 118.3(3) . . ?
O4 N011 C013 117.9(4) . . ?
O4 N011 O014 123.6(4) . . ?
C00U C012 H012 121.5 . . ?
C00U C012 C016 117.1(2) . . ?
C016 C012 H012 121.5 . . ?
C00W C013 N011 117.6(3) . . ?
C017 C013 C00W 123.7(3) . . ?
C017 C013 N011 118.7(3) . . ?
C00Y C015 H015 120.0 . . ?
C017 C015 C00Y 120.0(3) . . ?
C017 C015 H015 120.0 . . ?
C010 C016 H016 119.4 . . ?
C012 C016 C010 121.1(3) . . ?
C012 C016 H016 119.4 . . ?
C013 C017 C015 118.1(3) . . ?
C013 C017 H017 120.9 . . ?
C015 C017 H017 120.9 . . ?
O3 S0A C6 100.7(3) . . ?
O3 S0A C0AA 108.6(3) . . ?
C0AA S0A C6 99.2(3) . . ?
S0A C6 H6AA 109.5 . . ?
S0A C6 H6AB 109.5 . . ?
S0A C6 H6AC 109.5 . . ?
H6AA C6 H6AB 109.5 . . ?
H6AA C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
H6BD C6 H6BE 109.5 . . ?
H6BD C6 H6BF 109.5 . . ?
H6BE C6 H6BF 109.5 . . ?
S0B C6 H6BD 109.5 . . ?
S0B C6 H6BE 109.5 . . ?
S0B C6 H6BF 109.5 . . ?
S0A C0AA H0AA 109.5 . . ?
S0A C0AA H0AB 109.5 . . ?
S0A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AD C0AA H0AE 109.5 . . ?
H0AD C0AA H0AF 109.5 . . ?
H0AE C0AA H0AF 109.5 . . ?
S0B C0AA H0AD 109.5 . . ?
S0B C0AA H0AE 109.5 . . ?
S0B C0AA H0AF 109.5 . . ?
C6 S0B O3 98.6(3) . . ?
C6 S0B C0AA 107.0(4) . . ?
C0AA S0B O3 99.6(4) . . ?

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
N005 C00M C00T N009 156.05(16) . . . . ?
N006 C00F C00H C00K -177.46(18) . . . . ?
N006 C00F C00R C00Z 176.4(2) . . . . ?
N007 C00N C00W C013 -178.2(2) . . . . ?
N007 C00N C00Y C015 178.9(3) . . . . ?
O008 N00B C00K C00H 175.5(2) . . . . ?
O008 N00B C00K C00X -7.1(3) . . . . ?
N00A C00Q C00S N005 67.0(2) . . . . ?
N00B C00K C00X C00Z -178.6(2) . . . . ?
N00C C00O C00P C00U -179.6(2) . . . . ?
N00C C00O C010 C016 -180.0(3) . . . . ?
O00D N00B C00K C00H -6.2(3) . . . . ?
O00D N00B C00K C00X 171.2(3) . . . . ?
O00E N00G C00U C00P -1.0(4) . . . . ?
O00E N00G C00U C012 180.0(3) . . . . ?
C00F N006 C00L O004 9.9(3) . . . . ?
C00F N006 C00L N00A -170.7(2) . . . . ?
C00F C00H C00K N00B 177.70(18) . . . . ?
C00F C00H C00K C00X 0.5(3) . . . . ?
C00F C00R C00Z C00X 1.5(4) . . . . ?
N00G C00U C012 C016 178.9(3) . . . . ?
C00H C00F C00R C00Z -2.4(3) . . . . ?
C00H C00K C00X C00Z -1.4(4) . . . . ?
C00I N005 C00M C00T -91.5(2) . . . . ?
C00I N005 C00S C00Q -96.4(2) . . . . ?
C00I N007 C00N C00W 10.4(3) . . . . ?
C00I N007 C00N C00Y -169.5(2) . . . . ?
C00J N009 C00T C00M -76.4(2) . . . . ?
C00J N00C C00O C00P -6.8(4) . . . . ?
C00J N00C C00O C010 172.9(2) . . . . ?
C00K C00X C00Z C00R 0.4(4) . . . . ?
C00L N006 C00F C00H 172.9(2) . . . . ?
C00L N006 C00F C00R -6.0(3) . . . . ?
C00L N00A C00Q C00S -159.6(2) . . . . ?
C00M N005 C00I O003 -169.72(19) . . . . ?
C00M N005 C00I N007 10.3(3) . . . . ?
C00M N005 C00S C00Q 81.3(2) . . . . ?
C00N N007 C00I O003 0.3(3) . . . . ?
C00N N007 C00I N005 -179.70(18) . . . . ?
C00N C00W C013 N011 177.7(3) . . . . ?
C00N C00W C013 C017 -0.8(4) . . . . ?
C00N C00Y C015 C017 -0.8(5) . . . . ?
C00O N00C C00J O002 3.7(4) . . . . ?
C00O N00C C00J N009 -177.0(2) . . . . ?
C00O C00P C00U N00G -179.5(2) . . . . ?
C00O C00P C00U C012 -0.6(4) . . . . ?
C00O C010 C016 C012 -0.4(5) . . . . ?
C00P C00O C010 C016 -0.2(4) . . . . ?
C00P C00U C012 C016 0.0(4) . . . . ?
C00Q N00A C00L O004 -1.2(3) . . . . ?
C00Q N00A C00L N006 179.34(19) . . . . ?
C00R C00F C00H C00K 1.5(3) . . . . ?
C00S N005 C00I O003 7.8(3) . . . . ?
C00S N005 C00I N007 -172.20(17) . . . . ?
C00S N005 C00M C00T 90.9(2) . . . . ?
C00T N009 C00J O002 6.0(3) . . . . ?
C00T N009 C00J N00C -173.26(19) . . . . ?
C00U C012 C016 C010 0.5(5) . . . . ?
O00V N00G C00U C00P 179.6(3) . . . . ?
O00V N00G C00U C012 0.6(4) . . . . ?
C00W C00N C00Y C015 -1.1(4) . . . . ?
C00W C013 C017 C015 -1.0(5) . . . . ?
C00Y C00N C00W C013 1.8(3) . . . . ?
C00Y C015 C017 C013 1.8(5) . . . . ?
C010 C00O C00P C00U 0.7(3) . . . . ?
N011 C013 C017 C015 -179.5(3) . . . . ?
O014 N011 C013 C00W 21.3(6) . . . . ?
O014 N011 C013 C017 -160.1(4) . . . . ?
O4 N011 C013 C00W -162.7(4) . . . . ?
O4 N011 C013 C017 15.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
