#------------------------------------------------------------------------------
#$Date: 2024-04-04 03:54:33 +0300 (Thu, 04 Apr 2024) $
#$Revision: 290774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571372
loop_
_publ_author_name
'Mondal, Saikat'
'Reddy, C. Malla'
'Saha, Subhankar'
_publ_section_title
;
 Crystal property engineering using molecular-supramolecular equivalence:
 mechanical property alteration in hydrogen bonded systems.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3578
_journal_page_last               3587
_journal_paper_doi               10.1039/d3sc06462j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C15 H13 N O5'
_chemical_formula_sum            'C15 H13 N O5'
_chemical_formula_weight         287.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.1440(10)
_cell_angle_beta                 97.3620(10)
_cell_angle_gamma                94.0610(10)
_cell_formula_units_Z            2
_cell_length_a                   6.97940(10)
_cell_length_b                   7.62590(10)
_cell_length_c                   12.34710(10)
_cell_measurement_reflns_used    11089
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      68.0380
_cell_measurement_theta_min      3.6020
_cell_volume                     648.752(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 105.00   0.50    0.20    --   96.35 -77.00 -60.00  154
  2  ω     29.00  83.00   0.50    0.20    --   96.35 -68.00-150.00  108
  3  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-180.00  118
  4  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-120.00  118
  5  ω     -2.00  75.00   0.50    0.20    --   40.58 -99.00 -44.00  154
  6  ω     28.00  68.00   0.50    0.20    --   96.35 -59.00  30.00   80
  7  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00   0.00   54
  8  ω     29.00  83.00   0.50    0.20    --   96.35 -68.00 -30.00  108
  9  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00-120.00   54
 10  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00 -90.00   54
 11  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00 -60.00   54
 12  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00 -30.00   54
 13  ω    -35.00  24.00   0.50    0.20    --   40.58 -12.00-150.00  118
 14  ω    -35.00  24.00   0.50    0.20    --   40.58 -12.00 -30.00  118
 15  ω     29.00  83.00   0.50    0.20    --   96.35 -68.00  90.00  108
 16  ω     30.00  57.00   0.50    0.20    --   96.35 -50.00 120.00   54
 17  ω     23.00 106.00   0.50    0.20    --   96.35 -96.00  60.00  166
 18  ω     33.00 110.00   0.50    0.20    --   96.35-117.00 120.00  154
 19  ω     24.00 107.00   0.50    0.20    --   96.35 -99.00 -44.00  166
 20  ω     23.00 106.00   0.50    0.20    --   96.35 -96.00 -90.00  166
 21  ω     33.00 110.00   0.50    0.20    --   96.35-117.00-120.00  154
 22  ω     33.00 110.00   0.50    0.20    --   96.35-117.00-150.00  154
 23  ω     23.00 106.00   0.50    0.20    --   96.35 -96.00 150.00  166
 24  ω    -64.00  27.00   0.50    0.20    --  -40.58  64.00 -90.00  182
 25  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00-180.00   64
 26  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00-150.00   64
 27  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00-120.00   64
 28  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 29  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -60.00   64
 30  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00  30.00  138
 31  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00  90.00  138
 32  ω    -81.00 -10.00   0.50    0.20    --  -82.50  99.00  61.00  142
 33  ω    -75.00  24.00   0.50    0.20    --  -40.58  99.00  61.00  198
 34  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -30.00  190
 35  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -60.00  190
 36  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00   0.00  190
 37  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00  30.00  190
 38  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00  60.00  190
 39  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 150.00  190
 40  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 120.00  190
 41  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00  90.00  190
 42  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-120.00  190
 43  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-180.00  190
 44  ω   -151.00 -68.00   0.50    0.20    --  -82.50 -77.00-120.00  166
 45  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-180.00  192
 46  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -90.00  192
 47  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -30.00  192
 48  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00  60.00  192
 49  ω   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00  90.00  184
 50  ω   -153.00 -68.00   0.50    0.20    --  -82.50 -25.00   0.00  170
 51  ω   -155.00 -85.00   0.50    0.20    --  -82.50 -99.00 -44.00  140
 52  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 -60.00  190
 53  ω     14.00 109.00   0.50    0.20    --   40.58  77.00-120.00  190
 54  ω     22.00 107.00   0.50    0.20    --   40.58  50.00-180.00  170
 55  ω     22.00 107.00   0.50    0.20    --   40.58  50.00 -60.00  170
 56  ω     81.00 167.00   0.50    0.20    --   96.35  25.00  30.00  172
 57  ω     72.00 164.00   0.50    0.20    --   96.35  68.00 150.00  184
 58  ω     70.00 165.00   0.50    0.20    --   96.35  77.00 120.00  190
 59  ω     70.00 165.00   0.50    0.20    --   96.35  77.00   0.00  190
 60  ω     72.00 164.00   0.50    0.20    --   96.35  68.00 -30.00  184
 61  ω     77.00 163.00   0.50    0.20    --   96.35  50.00 -60.00  172
 62  ω     77.00 163.00   0.50    0.20    --   96.35  50.00-120.00  172
 63  ω     77.00 163.00   0.50    0.20    --   96.35  50.00-150.00  172
 64  ω     83.00 164.00   0.50    0.20    --   96.35  33.00-180.00  162
 65  ω     83.00 164.00   0.50    0.20    --   96.35  33.00  90.00  162
 66  ω     77.00 163.00   0.50    0.20    --   96.35  50.00 120.00  172
 67  ω     99.00 160.00   0.50    0.20    --   96.35 117.00  30.00  122
 68  ω    105.00 170.00   0.50    0.20    --   96.35  96.00  90.00  130
 69  ω    107.00 169.00   0.50    0.20    --   96.35  99.00  61.00  124
 70  ω     99.00 160.00   0.50    0.20    --   96.35 117.00 -60.00  122
 71  ω    105.00 170.00   0.50    0.20    --   96.35  96.00-120.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0582928000
_diffrn_orient_matrix_UB_12      -0.0790744000
_diffrn_orient_matrix_UB_13      -0.1181317000
_diffrn_orient_matrix_UB_21      0.2150367000
_diffrn_orient_matrix_UB_22      0.0075580000
_diffrn_orient_matrix_UB_23      -0.0173659000
_diffrn_orient_matrix_UB_31      0.0143120000
_diffrn_orient_matrix_UB_32      -0.1867583000
_diffrn_orient_matrix_UB_33      0.0404636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11974
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.180
_diffrn_reflns_theta_min         3.617
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.60(12)
_refine_ls_extinction_coef       0.023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0345
_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)+(0.0735P)²+0.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                4081
_reflns_number_total             4101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06462j7.cif
_cod_data_source_block           test1
_cod_database_code               1571372
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
_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.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.651
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Q(H00H,H00I), C015(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J), C00L(H00L),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00X(H00X),
 C00Y(H00Y), C013(H013)
2.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C016(H01C,H01D,H01E)
;
_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.753
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.1702(3) -0.1612(2) 0.75909(14) 0.0216(4) Uani 1 1 d . . . . .
O002 O 0.7456(3) 1.1431(2) 0.20492(14) 0.0231(4) Uani 1 1 d . . . . .
O003 O 0.3465(3) -0.0082(3) 0.90421(15) 0.0243(4) Uani 1 1 d . . . . .
O004 O 0.6014(3) 1.6999(3) -0.21915(16) 0.0294(5) Uani 1 1 d . . . . .
O005 O 0.7306(3) 1.3762(3) 0.32178(15) 0.0287(5) Uani 1 1 d . . . . .
O006 O 0.0619(3) -0.8836(3) 1.05217(17) 0.0283(4) Uani 1 1 d . . . . .
O007 O 0.6932(3) 0.5267(3) 0.53335(17) 0.0256(4) Uani 1 1 d . . . . .
O008 O 0.2950(3) 0.5664(3) 0.53647(19) 0.0313(5) Uani 1 1 d . . . . .
O009 O 0.2914(3) -0.7761(3) 1.17803(18) 0.0335(5) Uani 1 1 d . . . . .
O00A O 0.8099(3) 1.8846(3) -0.11957(18) 0.0344(5) Uani 1 1 d . . . . .
N00B N 0.7095(3) 1.7441(3) -0.13432(19) 0.0243(5) Uani 1 1 d . . . . .
N00C N 0.1810(3) -0.7652(3) 1.09281(19) 0.0224(5) Uani 1 1 d . . . . .
C00D C 0.3542(4) 0.0107(4) 0.6445(2) 0.0220(5) Uani 1 1 d . . . . .
H00D H 0.457910 -0.062994 0.656884 0.026 Uiso 1 1 calc R U . . .
C00E C 0.9651(4) 0.8654(3) 0.4130(2) 0.0202(5) Uani 1 1 d . . . . .
H00E H 1.089140 0.828929 0.438865 0.024 Uiso 1 1 calc R U . . .
C00F C 0.2512(3) -0.2916(4) 1.0355(2) 0.0177(5) Uani 1 1 d . . . . .
H00F H 0.279535 -0.178375 1.072492 0.021 Uiso 1 1 calc R U . . .
C00G C 0.3636(4) 0.1478(4) 0.5753(2) 0.0223(5) Uani 1 1 d . . . . .
H00G H 0.476213 0.168555 0.540553 0.027 Uiso 1 1 calc R U . . .
C00H C 0.2574(3) -0.1410(3) 0.8641(2) 0.0177(5) Uani 1 1 d . . . . .
C00I C 0.8035(4) 0.8017(3) 0.4583(2) 0.0194(5) Uani 1 1 d . . . . .
C00J C 0.0355(4) 0.0885(4) 0.6783(2) 0.0210(5) Uani 1 1 d . . . . .
H00J H -0.075952 0.067631 0.713958 0.025 Uiso 1 1 calc R U . . .
C00K C 0.2277(3) -0.3057(3) 0.9211(2) 0.0166(5) Uani 1 1 d . . . . .
C00L C 0.1834(3) -0.4693(4) 0.8644(2) 0.0191(5) Uani 1 1 d . . . . .
H00L H 0.164980 -0.478535 0.786670 0.023 Uiso 1 1 calc R U . . .
C00M C 0.7142(3) 1.6255(4) -0.0436(2) 0.0209(5) Uani 1 1 d . . . . .
C00N C 0.0471(4) 0.2242(3) 0.6082(2) 0.0214(5) Uani 1 1 d . . . . .
H00N H -0.057734 0.296687 0.595698 0.026 Uiso 1 1 calc R U . . .
C00O C 0.7208(3) 1.4207(4) 0.1316(2) 0.0184(5) Uani 1 1 d . . . . .
C00P C 0.9467(4) 0.9824(4) 0.3299(2) 0.0213(5) Uani 1 1 d . . . . .
H00P H 1.057189 1.026447 0.299286 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.8245(4) 0.6803(4) 0.5509(2) 0.0223(6) Uani 1 1 d . . . . .
H00H H 0.958725 0.644079 0.561018 0.027 Uiso 1 1 calc R U . . .
H00I H 0.803123 0.745804 0.619272 0.027 Uiso 1 1 calc R U . . .
C00R C 0.6874(4) 1.3428(4) 0.0257(2) 0.0205(5) Uani 1 1 d . . . . .
H00R H 0.667636 1.218190 0.015108 0.025 Uiso 1 1 calc R U . . .
C00S C 0.6213(4) 0.8538(4) 0.4179(2) 0.0215(6) Uani 1 1 d . . . . .
H00S H 0.510077 0.809163 0.447671 0.026 Uiso 1 1 calc R U . . .
C00T C 0.7505(3) 1.6040(4) 0.1499(2) 0.0210(5) Uani 1 1 d . . . . .
H00T H 0.770704 1.656762 0.222317 0.025 Uiso 1 1 calc R U . . .
C00U C 0.6821(3) 1.4443(4) -0.0659(2) 0.0214(6) Uani 1 1 d . . . . .
C00V C 0.2343(3) -0.4389(4) 1.0968(2) 0.0198(5) Uani 1 1 d . . . . .
C00W C 0.7312(3) 1.3153(3) 0.2297(2) 0.0180(5) Uani 1 1 d . . . . .
C00X C 0.1662(3) -0.6194(4) 0.9230(2) 0.0202(5) Uani 1 1 d . . . . .
H00X H 0.135351 -0.732462 0.886079 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.6000(4) 0.9696(4) 0.3351(2) 0.0220(6) Uani 1 1 d . . . . .
H00Y H 0.475946 1.004753 0.307784 0.026 Uiso 1 1 calc R U . . .
C00Z C 0.2542(4) -0.4141(4) 1.2194(2) 0.0249(6) Uani 1 1 d . . . . .
H00A H 0.381731 -0.447157 1.250850 0.037 Uiso 1 1 calc R U . . .
H00B H 0.152781 -0.488693 1.246504 0.037 Uiso 1 1 calc R U . . .
H00C H 0.240968 -0.290386 1.240912 0.037 Uiso 1 1 calc R U . . .
C010 C 0.1898(4) -0.0153(3) 0.6949(2) 0.0199(5) Uani 1 1 d . . . . .
C011 C 0.7650(4) 1.0327(3) 0.2933(2) 0.0193(5) Uani 1 1 d . . . . .
C012 C 0.1951(3) -0.5999(3) 1.0363(2) 0.0190(5) Uani 1 1 d . . . . .
C013 C 0.7502(4) 1.7075(4) 0.0611(2) 0.0227(6) Uani 1 1 d . . . . .
H013 H 0.774107 1.831910 0.071527 0.027 Uiso 1 1 calc R U . . .
C014 C 0.2115(4) 0.2552(3) 0.55582(19) 0.0193(5) Uani 1 1 d . . . . .
C015 C 0.2232(4) 0.4019(4) 0.4800(2) 0.0248(6) Uani 1 1 d . . . . .
H01A H 0.309209 0.371530 0.425104 0.030 Uiso 1 1 calc R U . . .
H01B H 0.092621 0.413851 0.440446 0.030 Uiso 1 1 calc R U . . .
C016 C 0.6482(4) 1.3497(4) -0.1777(2) 0.0258(6) Uani 1 1 d . . . . .
H01C H 0.513933 1.358630 -0.210223 0.039 Uiso 1 1 calc R U . . .
H01D H 0.672225 1.225351 -0.171301 0.039 Uiso 1 1 calc R U . . .
H01E H 0.736515 1.403457 -0.224317 0.039 Uiso 1 1 calc R U . . .
H008 H 0.423(7) 0.569(6) 0.551(4) 0.058(13) Uiso 1 1 d . . . . .
H007 H 0.703(6) 0.483(5) 0.468(4) 0.039(10) Uiso 1 1 d . . . . .
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'
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
C00H O001 C010 116.60(19) . . ?
C00W O002 C011 116.89(18) . . ?
C00Q O007 H007 106(3) . . ?
C015 O008 H008 109(3) . . ?
O004 N00B O00A 123.4(2) . . ?
O004 N00B C00M 118.4(2) . . ?
O00A N00B C00M 118.2(2) . . ?
O006 N00C O009 123.8(2) . . ?
O006 N00C C012 118.3(2) . . ?
O009 N00C C012 117.9(2) . . ?
C00G C00D H00D 120.9 . . ?
C010 C00D H00D 120.9 . . ?
C010 C00D C00G 118.2(2) . . ?
C00I C00E H00E 119.7 . . ?
C00I C00E C00P 120.7(2) . . ?
C00P C00E H00E 119.7 . . ?
C00K C00F H00F 119.1 . . ?
C00V C00F H00F 119.1 . . ?
C00V C00F C00K 121.9(2) . . ?
C00D C00G H00G 119.4 . . ?
C00D C00G C014 121.3(2) . . ?
C014 C00G H00G 119.4 . . ?
O001 C00H C00K 110.7(2) . . ?
O003 C00H O001 124.0(2) . . ?
O003 C00H C00K 125.4(2) . . ?
C00E C00I C00Q 120.6(2) . . ?
C00E C00I C00S 119.0(2) . . ?
C00S C00I C00Q 120.3(2) . . ?
C00N C00J H00J 120.7 . . ?
C010 C00J H00J 120.7 . . ?
C010 C00J C00N 118.5(2) . . ?
C00F C00K C00H 117.3(2) . . ?
C00L C00K C00F 120.4(2) . . ?
C00L C00K C00H 122.2(2) . . ?
C00K C00L H00L 120.4 . . ?
C00K C00L C00X 119.3(2) . . ?
C00X C00L H00L 120.4 . . ?
C00U C00M N00B 120.0(2) . . ?
C013 C00M N00B 115.7(2) . . ?
C013 C00M C00U 124.3(3) . . ?
C00J C00N H00N 119.6 . . ?
C00J C00N C014 120.7(2) . . ?
C014 C00N H00N 119.6 . . ?
C00R C00O C00T 120.6(2) . . ?
C00R C00O C00W 122.2(2) . . ?
C00T C00O C00W 117.1(2) . . ?
C00E C00P H00P 120.7 . . ?
C011 C00P C00E 118.6(2) . . ?
C011 C00P H00P 120.7 . . ?
O007 C00Q C00I 113.4(2) . . ?
O007 C00Q H00H 108.9 . . ?
O007 C00Q H00I 108.9 . . ?
C00I C00Q H00H 108.9 . . ?
C00I C00Q H00I 108.9 . . ?
H00H C00Q H00I 107.7 . . ?
C00O C00R H00R 119.3 . . ?
C00O C00R C00U 121.4(2) . . ?
C00U C00R H00R 119.3 . . ?
C00I C00S H00S 119.4 . . ?
C00Y C00S C00I 121.1(2) . . ?
C00Y C00S H00S 119.4 . . ?
C00O C00T H00T 120.4 . . ?
C013 C00T C00O 119.3(2) . . ?
C013 C00T H00T 120.4 . . ?
C00M C00U C00R 115.8(2) . . ?
C00M C00U C016 126.0(3) . . ?
C00R C00U C016 118.1(3) . . ?
C00F C00V C00Z 119.3(2) . . ?
C012 C00V C00F 115.4(2) . . ?
C012 C00V C00Z 125.3(3) . . ?
O002 C00W C00O 112.5(2) . . ?
O005 C00W O002 123.2(2) . . ?
O005 C00W C00O 124.3(2) . . ?
C00L C00X H00X 120.8 . . ?
C012 C00X C00L 118.4(2) . . ?
C012 C00X H00X 120.8 . . ?
C00S C00Y H00Y 120.9 . . ?
C011 C00Y C00S 118.1(2) . . ?
C011 C00Y H00Y 120.9 . . ?
C00V C00Z H00A 109.5 . . ?
C00V C00Z H00B 109.5 . . ?
C00V C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00D C010 O001 119.3(2) . . ?
C00D C010 C00J 122.5(2) . . ?
C00J C010 O001 118.0(2) . . ?
C00P C011 O002 118.4(2) . . ?
C00P C011 C00Y 122.4(2) . . ?
C00Y C011 O002 119.1(2) . . ?
C00V C012 N00C 120.1(2) . . ?
C00X C012 N00C 115.4(2) . . ?
C00X C012 C00V 124.5(2) . . ?
C00M C013 H013 120.7 . . ?
C00T C013 C00M 118.5(3) . . ?
C00T C013 H013 120.7 . . ?
C00G C014 C00N 118.8(2) . . ?
C00G C014 C015 120.7(2) . . ?
C00N C014 C015 120.5(2) . . ?
O008 C015 C014 112.5(2) . . ?
O008 C015 H01A 109.1 . . ?
O008 C015 H01B 109.1 . . ?
C014 C015 H01A 109.1 . . ?
C014 C015 H01B 109.1 . . ?
H01A C015 H01B 107.8 . . ?
C00U C016 H01C 109.5 . . ?
C00U C016 H01D 109.5 . . ?
C00U C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
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 C00H 1.356(3) . ?
O001 C010 1.409(3) . ?
O002 C00W 1.345(3) . ?
O002 C011 1.413(3) . ?
O003 C00H 1.197(3) . ?
O004 N00B 1.226(3) . ?
O005 C00W 1.205(3) . ?
O006 N00C 1.223(3) . ?
O007 C00Q 1.424(3) . ?
O007 H007 0.87(4) . ?
O008 C015 1.427(4) . ?
O008 H008 0.89(5) . ?
O009 N00C 1.232(3) . ?
O00A N00B 1.230(3) . ?
N00B C00M 1.477(4) . ?
N00C C012 1.477(3) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.389(4) . ?
C00D C010 1.381(4) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.390(4) . ?
C00E C00P 1.395(4) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.398(3) . ?
C00F C00V 1.395(4) . ?
C00G H00G 0.9500 . ?
C00G C014 1.391(4) . ?
C00H C00K 1.487(3) . ?
C00I C00Q 1.510(4) . ?
C00I C00S 1.398(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.389(4) . ?
C00J C010 1.383(4) . ?
C00K C00L 1.391(4) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.393(4) . ?
C00M C00U 1.391(4) . ?
C00M C013 1.390(4) . ?
C00N H00N 0.9500 . ?
C00N C014 1.400(4) . ?
C00O C00R 1.391(4) . ?
C00O C00T 1.400(4) . ?
C00O C00W 1.487(4) . ?
C00P H00P 0.9500 . ?
C00P C011 1.379(4) . ?
C00Q H00H 0.9900 . ?
C00Q H00I 0.9900 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.402(4) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.388(4) . ?
C00T H00T 0.9500 . ?
C00T C013 1.386(4) . ?
C00U C016 1.505(3) . ?
C00V C00Z 1.503(4) . ?
C00V C012 1.393(4) . ?
C00X H00X 0.9500 . ?
C00X C012 1.386(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.388(4) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C013 H013 0.9500 . ?
C014 C015 1.502(4) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
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
O001 C00H C00K C00F -159.7(2) . . . . ?
O001 C00H C00K C00L 22.0(3) . . . . ?
O003 C00H C00K C00F 20.7(3) . . . . ?
O003 C00H C00K C00L -157.6(2) . . . . ?
O004 N00B C00M C00U 31.5(3) . . . . ?
O004 N00B C00M C013 -148.0(2) . . . . ?
O006 N00C C012 C00V 143.9(2) . . . . ?
O006 N00C C012 C00X -35.8(3) . . . . ?
O009 N00C C012 C00V -36.6(3) . . . . ?
O009 N00C C012 C00X 143.6(2) . . . . ?
O00A N00B C00M C00U -150.7(2) . . . . ?
O00A N00B C00M C013 29.8(3) . . . . ?
N00B C00M C00U C00R -179.3(2) . . . . ?
N00B C00M C00U C016 2.4(4) . . . . ?
N00B C00M C013 C00T 178.0(2) . . . . ?
C00D C00G C014 C00N 0.5(4) . . . . ?
C00D C00G C014 C015 -179.5(2) . . . . ?
C00E C00I C00Q O007 -130.7(2) . . . . ?
C00E C00I C00S C00Y -1.1(4) . . . . ?
C00E C00P C011 O002 -176.4(2) . . . . ?
C00E C00P C011 C00Y -0.8(4) . . . . ?
C00F C00K C00L C00X -1.2(3) . . . . ?
C00F C00V C012 N00C 177.87(19) . . . . ?
C00F C00V C012 C00X -2.4(3) . . . . ?
C00G C00D C010 O001 175.3(2) . . . . ?
C00G C00D C010 C00J 0.5(4) . . . . ?
C00G C014 C015 O008 -93.7(3) . . . . ?
C00H O001 C010 C00D 83.7(3) . . . . ?
C00H O001 C010 C00J -101.2(3) . . . . ?
C00H C00K C00L C00X 177.1(2) . . . . ?
C00I C00E C00P C011 -0.4(4) . . . . ?
C00I C00S C00Y C011 0.0(4) . . . . ?
C00J C00N C014 C00G -0.1(4) . . . . ?
C00J C00N C014 C015 179.9(2) . . . . ?
C00K C00F C00V C00Z -177.8(2) . . . . ?
C00K C00F C00V C012 0.8(3) . . . . ?
C00K C00L C00X C012 -0.3(3) . . . . ?
C00L C00X C012 N00C -178.0(2) . . . . ?
C00L C00X C012 C00V 2.2(4) . . . . ?
C00N C00J C010 O001 -175.0(2) . . . . ?
C00N C00J C010 C00D -0.1(4) . . . . ?
C00N C014 C015 O008 86.3(3) . . . . ?
C00O C00R C00U C00M 0.6(3) . . . . ?
C00O C00R C00U C016 179.0(2) . . . . ?
C00O C00T C013 C00M 2.0(3) . . . . ?
C00P C00E C00I C00Q -177.8(2) . . . . ?
C00P C00E C00I C00S 1.3(4) . . . . ?
C00Q C00I C00S C00Y 178.0(2) . . . . ?
C00R C00O C00T C013 -1.3(3) . . . . ?
C00R C00O C00W O002 13.0(3) . . . . ?
C00R C00O C00W O005 -168.3(2) . . . . ?
C00S C00I C00Q O007 50.3(3) . . . . ?
C00S C00Y C011 O002 176.6(2) . . . . ?
C00S C00Y C011 C00P 1.0(4) . . . . ?
C00T C00O C00R C00U 0.0(3) . . . . ?
C00T C00O C00W O002 -165.6(2) . . . . ?
C00T C00O C00W O005 13.0(4) . . . . ?
C00U C00M C013 C00T -1.4(4) . . . . ?
C00V C00F C00K C00H -177.4(2) . . . . ?
C00V C00F C00K C00L 1.0(3) . . . . ?
C00W O002 C011 C00P -101.3(3) . . . . ?
C00W O002 C011 C00Y 82.9(3) . . . . ?
C00W C00O C00R C00U -178.6(2) . . . . ?
C00W C00O C00T C013 177.4(2) . . . . ?
C00Z C00V C012 N00C -3.6(4) . . . . ?
C00Z C00V C012 C00X 176.1(2) . . . . ?
C010 O001 C00H O003 0.6(3) . . . . ?
C010 O001 C00H C00K -178.99(19) . . . . ?
C010 C00D C00G C014 -0.7(4) . . . . ?
C010 C00J C00N C014 -0.1(4) . . . . ?
C011 O002 C00W O005 -1.4(3) . . . . ?
C011 O002 C00W C00O 177.3(2) . . . . ?
C013 C00M C00U C00R 0.1(4) . . . . ?
C013 C00M C00U C016 -178.2(2) . . . . ?
