#------------------------------------------------------------------------------
#$Date: 2020-09-25 09:00:25 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108678
loop_
_publ_author_name
'Khalaji, Mehrnaz'
'Wróblewska, Aneta'
'Wielgus, Ewelina'
'Bujacz, Grzegorz D.'
'Dudek, Marta K.'
'Potrzebowski, Marek J.'
_publ_section_title
;
 Structural variety of heterosynthons in linezolid cocrystals with
 modified thermal properties
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620010896
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C16 H20 F N3 O4, C7 H6 O5, H2 O'
_chemical_formula_sum            'C23 H28 F N3 O10'
_chemical_formula_weight         525.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7581(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.78184(17)
_cell_length_b                   15.47624(20)
_cell_length_c                   19.59820(18)
_cell_measurement_reflns_used    47167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3130
_cell_measurement_theta_min      2.6380
_cell_volume                     4898.74(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1685
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -125.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -99.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega -125.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega -118.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -77.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024   37.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  125.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -30.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -94.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -94.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -30.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   67.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   15.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -45.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -30.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega -113.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -57.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega -113.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -57.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   23.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6024 -125.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   45.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   30.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -94.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -45.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega   75.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   77.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   45.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 22 omega -118.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
 23 omega -125.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 24 omega -113.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6024  -57.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 25 omega   36.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -45.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 26 omega   75.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   77.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 27 omega   75.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 28 omega   75.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   77.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   45.0000 -150.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0422110000
_diffrn_orient_matrix_UB_12      -0.0253587000
_diffrn_orient_matrix_UB_13      0.0773693000
_diffrn_orient_matrix_UB_21      -0.0815045000
_diffrn_orient_matrix_UB_22      0.0169041000
_diffrn_orient_matrix_UB_23      0.0196093000
_diffrn_orient_matrix_UB_31      -0.0259333000
_diffrn_orient_matrix_UB_32      -0.0947937000
_diffrn_orient_matrix_UB_33      -0.0172375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79440
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.548
_diffrn_reflns_theta_min         2.342
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.4336
_exptl_crystal_size_mid          0.1779
_exptl_crystal_size_min          0.0714
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 7590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.00065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         19039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0431
_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)+(0.0790P)²+0.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                18059
_reflns_number_total             19039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5072sup1.cif
_cod_data_source_block           LIN:GA:H2O
_cod_original_cell_volume        4898.74(9)
_cod_database_code               2108678
_publcif_datablock.id            {8b9223d0-7960-4538-b2b8-30bbd45deed1}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C23H30F1N3O6
_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.
;
_reflns_odcompleteness_completeness 100.00
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
2.b Ternary CH refined with riding coordinates:
 C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D)
2.c Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,
 H15B), C16A(H16A,H16B), C3B(H3BA,H3BB), C5B(H5BA,H5BB), C13B(H13C,H13D),
 C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D), C3C(H3CA,H3CB), C5C(H5CA,
 H5CB), C13C(H13E,H13F), C14C(H14E,H14F), C15C(H15E,H15F), C16D(H16E,H16F),
 C3D(H3DA,H3DB), C5D(H5DA,H5DB), C13D(H13G,H13H), C14D(H14G,H14H), C15D(H15G,
 H15H), C1(H1A,H1B)
2.d Aromatic/amide H refined with riding coordinates:
 N3A(H3A), C8A(H8A), C11A(H11A), C12A(H12A), N3B(H3B), C8B(H8B), C11B(H11B),
 C12B(H12B), N3C(H3C), C8C(H8C), C11C(H11C), C12C(H12C), N3D(H3D), C8D(H8D),
 C11D(H11D), C12D(H12D), C22A(H22A), C26A(H26A), C22B(H22B), C26B(H26B),
 C22C(H22C), C26C(H26C), C22D(H22D), C26D(H26D)
2.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC)
2.f Idealised tetrahedral OH refined as rotating group:
 O5A(H5A), O7A(H7A), O8A(H8AA), O9A(H9A), O5B(H5B), O7B(H7B), O8B(H8BA),
 O9B(H9B), O6C(H6C), O7C(H7C), O8C(H8CA), O9C(H9C), O6D(H6D), O7D(H7D),
 O8D(H8DA), O9D(H9D)
;
_olex2_date_sample_data_collection 2019-07-05
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
F1A F 0.85466(9) 0.33695(17) 0.90939(8) 0.0653(5) Uani 1 1 d . . . . .
O1A O 0.57304(11) 0.32992(19) 1.35952(10) 0.0598(6) Uani 1 1 d . . . . .
O2A O 0.76777(11) 0.34092(17) 1.21054(9) 0.0553(5) Uani 1 1 d . . . . .
O3A O 0.85403(11) 0.37670(19) 1.14612(10) 0.0607(6) Uani 1 1 d . . . . .
O4A O 0.67657(12) 0.31366(17) 0.65540(10) 0.0581(5) Uani 1 1 d . . . . .
N1A N 0.71023(13) 0.34905(16) 0.80259(11) 0.0442(5) Uani 1 1 d . . . . .
N2A N 0.71886(12) 0.33428(18) 1.09350(10) 0.0466(5) Uani 1 1 d . . . . .
N3A N 0.68591(13) 0.34206(19) 1.31926(11) 0.0482(5) Uani 1 1 d . . . . .
H3A H 0.739115 0.340574 1.330463 0.058 Uiso 1 1 calc R . . . .
C1A C 0.70453(17) 0.3353(3) 1.44559(14) 0.0589(8) Uani 1 1 d . . . . .
H1AA H 0.684535 0.376574 1.473578 0.088 Uiso 1 1 calc GR . . . .
H1AB H 0.759810 0.350421 1.445000 0.088 Uiso 1 1 calc GR . . . .
H1AC H 0.704658 0.278747 1.465778 0.088 Uiso 1 1 calc GR . . . .
C2A C 0.64906(15) 0.3355(2) 1.37110(13) 0.0456(6) Uani 1 1 d . . . . .
C3A C 0.64178(15) 0.3516(2) 1.24472(12) 0.0484(6) Uani 1 1 d . . . . .
H3AA H 0.637494 0.412460 1.232307 0.058 Uiso 1 1 calc R . . . .
H3AB H 0.586163 0.328768 1.236523 0.058 Uiso 1 1 calc R . . . .
C4A C 0.68596(14) 0.3047(2) 1.19857(12) 0.0472(6) Uani 1 1 d . . . . .
H4A H 0.690171 0.243150 1.210885 0.057 Uiso 1 1 calc R . . . .
C5A C 0.64687(15) 0.3151(2) 1.11871(13) 0.0526(7) Uani 1 1 d . . . . .
H5AA H 0.619780 0.262310 1.097754 0.063 Uiso 1 1 calc R . . . .
H5AB H 0.607231 0.362159 1.108706 0.063 Uiso 1 1 calc R . . . .
C6A C 0.78639(15) 0.3525(2) 1.14818(13) 0.0473(6) Uani 1 1 d . . . . .
C7A C 0.71596(15) 0.3393(2) 1.02061(12) 0.0438(5) Uani 1 1 d . . . . .
C8A C 0.78778(15) 0.3352(2) 0.99863(13) 0.0453(5) Uani 1 1 d . . . . .
H8A H 0.839015 0.329573 1.031751 0.054 Uiso 1 1 calc R . . . .
C9A C 0.78264(15) 0.3393(2) 0.92782(14) 0.0453(5) Uani 1 1 d . . . . .
C10A C 0.70849(15) 0.34520(19) 0.87430(13) 0.0429(5) Uani 1 1 d . . . . .
C11A C 0.63737(16) 0.3494(2) 0.89773(14) 0.0530(7) Uani 1 1 d . . . . .
H11A H 0.586158 0.354296 0.864474 0.064 Uiso 1 1 calc R . . . .
C12A C 0.64056(16) 0.3464(2) 0.96947(14) 0.0546(7) Uani 1 1 d . . . . .
H12A H 0.591772 0.349155 0.983239 0.065 Uiso 1 1 calc R . . . .
C13A C 0.73951(17) 0.2695(2) 0.77638(14) 0.0507(6) Uani 1 1 d . . . . .
H13A H 0.699482 0.223625 0.774156 0.061 Uiso 1 1 calc R . . . .
H13B H 0.791555 0.251711 0.808808 0.061 Uiso 1 1 calc R . . . .
C14A C 0.75136(17) 0.2843(3) 0.70358(14) 0.0563(7) Uani 1 1 d . . . . .
H14A H 0.794584 0.326891 0.706612 0.068 Uiso 1 1 calc R . . . .
H14B H 0.768734 0.230834 0.686107 0.068 Uiso 1 1 calc R . . . .
C15A C 0.6508(2) 0.3928(2) 0.68073(15) 0.0578(7) Uani 1 1 d . . . . .
H15A H 0.600758 0.413487 0.647084 0.069 Uiso 1 1 calc R . . . .
H15B H 0.693479 0.436226 0.684689 0.069 Uiso 1 1 calc R . . . .
C16A C 0.63454(17) 0.3798(2) 0.75217(13) 0.0507(6) Uani 1 1 d . . . . .
H16A H 0.617231 0.433888 0.768676 0.061 Uiso 1 1 calc R . . . .
H16B H 0.590537 0.337878 0.748188 0.061 Uiso 1 1 calc R . . . .
F1B F 0.60783(12) 0.5816(2) 0.87273(10) 0.0898(9) Uani 1 1 d . . . . .
O1B O 0.34277(11) 0.54703(17) 1.32311(11) 0.0551(5) Uani 1 1 d . . . . .
O2B O 0.53869(11) 0.54409(18) 1.17963(9) 0.0592(6) Uani 1 1 d . . . . .
O3B O 0.62658(12) 0.5470(2) 1.11255(11) 0.0782(9) Uani 1 1 d . . . . .
O4B O 0.43222(13) 0.56037(17) 0.62245(10) 0.0603(6) Uani 1 1 d . . . . .
N1B N 0.46632(15) 0.53988(18) 0.77081(11) 0.0504(5) Uani 1 1 d . . . . .
N2B N 0.48479(13) 0.54446(19) 1.06323(11) 0.0514(6) Uani 1 1 d . . . . .
N3B N 0.46049(13) 0.56864(19) 1.29142(12) 0.0534(6) Uani 1 1 d . . . . .
H3B H 0.513690 0.569124 1.305569 0.064 Uiso 1 1 calc R . . . .
C1B C 0.47070(16) 0.5295(3) 1.41248(15) 0.0566(7) Uani 1 1 d . . . . .
H1BA H 0.484011 0.582389 1.438686 0.085 Uiso 1 1 calc GR . . . .
H1BB H 0.520871 0.500964 1.410634 0.085 Uiso 1 1 calc GR . . . .
H1BC H 0.439908 0.492590 1.435428 0.085 Uiso 1 1 calc GR . . . .
C2B C 0.41973(14) 0.54901(19) 1.33872(13) 0.0451(5) Uani 1 1 d . . . . .
C3B C 0.42189(15) 0.5893(2) 1.21766(13) 0.0525(6) Uani 1 1 d . . . . .
H3BA H 0.434769 0.648582 1.208516 0.063 Uiso 1 1 calc R . . . .
H3BB H 0.362261 0.584422 1.208222 0.063 Uiso 1 1 calc R . . . .
C4B C 0.45109(16) 0.5305(2) 1.16924(13) 0.0505(6) Uani 1 1 d . . . . .
H4B H 0.441024 0.470345 1.180068 0.061 Uiso 1 1 calc R . . . .
C5B C 0.41277(16) 0.5479(3) 1.09039(14) 0.0570(7) Uani 1 1 d . . . . .
H5BA H 0.372648 0.503857 1.068982 0.068 Uiso 1 1 calc R . . . .
H5BB H 0.386436 0.604210 1.082623 0.068 Uiso 1 1 calc R . . . .
C6B C 0.55648(16) 0.5457(2) 1.11681(14) 0.0543(7) Uani 1 1 d . . . . .
C7B C 0.47945(15) 0.5459(2) 0.98982(13) 0.0484(6) Uani 1 1 d . . . . .
C8B C 0.54722(17) 0.5669(3) 0.96537(15) 0.0574(7) Uani 1 1 d . . . . .
H8B H 0.597286 0.582362 0.997007 0.069 Uiso 1 1 calc R . . . .
C9B C 0.53940(17) 0.5644(2) 0.89411(15) 0.0554(7) Uani 1 1 d . . . . .
C10B C 0.46645(17) 0.5442(2) 0.84273(14) 0.0489(6) Uani 1 1 d . . . . .
C11B C 0.39932(19) 0.5253(3) 0.86878(16) 0.0639(9) Uani 1 1 d . . . . .
H11B H 0.348662 0.512205 0.836953 0.077 Uiso 1 1 calc R . . . .
C12B C 0.40546(18) 0.5253(3) 0.94078(15) 0.0643(9) Uani 1 1 d . . . . .
H12B H 0.359397 0.511398 0.956317 0.077 Uiso 1 1 calc R . . . .
C13B C 0.4794(2) 0.6228(2) 0.73937(15) 0.0554(7) Uani 1 1 d . . . . .
H13C H 0.525185 0.653308 0.771166 0.066 Uiso 1 1 calc R . . . .
H13D H 0.430185 0.658323 0.732094 0.066 Uiso 1 1 calc R . . . .
C14B C 0.49818(19) 0.6070(3) 0.66951(14) 0.0586(7) Uani 1 1 d . . . . .
H14C H 0.505868 0.661836 0.648196 0.070 Uiso 1 1 calc R . . . .
H14D H 0.549175 0.574266 0.677354 0.070 Uiso 1 1 calc R . . . .
C15B C 0.4166(2) 0.4807(3) 0.65312(16) 0.0644(8) Uani 1 1 d . . . . .
H15C H 0.464903 0.443723 0.660382 0.077 Uiso 1 1 calc R . . . .
H15D H 0.370509 0.451522 0.620582 0.077 Uiso 1 1 calc R . . . .
C16B C 0.3968(2) 0.4945(2) 0.72348(15) 0.0586(7) Uani 1 1 d . . . . .
H16C H 0.346607 0.528389 0.716464 0.070 Uiso 1 1 calc R . . . .
H16D H 0.388326 0.439287 0.743898 0.070 Uiso 1 1 calc R . . . .
F1C F -0.11287(11) 0.3385(2) 0.62387(10) 0.0934(9) Uani 1 1 d . . . . .
O1C O 0.15341(11) 0.38778(17) 0.17495(10) 0.0533(5) Uani 1 1 d . . . . .
O2C O -0.04082(11) 0.33573(18) 0.31718(9) 0.0576(5) Uani 1 1 d . . . . .
O3C O -0.12912(11) 0.35481(19) 0.38285(11) 0.0629(6) Uani 1 1 d . . . . .
O4C O 0.06624(13) 0.36872(16) 0.87343(10) 0.0580(5) Uani 1 1 d . . . . .
N1C N 0.02964(14) 0.38386(17) 0.72409(11) 0.0483(5) Uani 1 1 d . . . . .
N2C N 0.01228(12) 0.34506(19) 0.43328(11) 0.0501(5) Uani 1 1 d . . . . .
N3C N 0.03619(14) 0.3846(2) 0.20955(12) 0.0578(6) Uani 1 1 d . . . . .
H3C H -0.016748 0.378804 0.196226 0.069 Uiso 1 1 calc R . . . .
C1C C 0.02484(16) 0.3895(3) 0.08468(14) 0.0555(7) Uani 1 1 d . . . . .
H1CA H 0.046821 0.432234 0.059232 0.083 Uiso 1 1 calc GR . . . .
H1CB H -0.031161 0.404204 0.083269 0.083 Uiso 1 1 calc GR . . . .
H1CC H 0.025856 0.333960 0.063157 0.083 Uiso 1 1 calc GR . . . .
C2C C 0.07642(14) 0.38667(19) 0.16027(13) 0.0440(5) Uani 1 1 d . . . . .
C3C C 0.07638(18) 0.3917(3) 0.28519(14) 0.0633(8) Uani 1 1 d . . . . .
H3CA H 0.065923 0.448706 0.301395 0.076 Uiso 1 1 calc R . . . .
H3CB H 0.135722 0.385558 0.293073 0.076 Uiso 1 1 calc R . . . .
C4C C 0.04696(15) 0.3255(2) 0.32765(13) 0.0516(6) Uani 1 1 d . . . . .
H4C H 0.058774 0.267540 0.312801 0.062 Uiso 1 1 calc R . . . .
C5C C 0.08495(16) 0.3361(3) 0.40775(14) 0.0614(8) Uani 1 1 d . . . . .
H5CA H 0.117144 0.285688 0.428028 0.074 Uiso 1 1 calc R . . . .
H5CB H 0.119800 0.387010 0.418337 0.074 Uiso 1 1 calc R . . . .
C6C C -0.05850(15) 0.3458(2) 0.37955(13) 0.0474(6) Uani 1 1 d . . . . .
C7C C 0.01727(15) 0.3549(2) 0.50625(14) 0.0479(6) Uani 1 1 d . . . . .
C8C C -0.05089(16) 0.3392(3) 0.53171(14) 0.0565(7) Uani 1 1 d . . . . .
H8C H -0.100835 0.321598 0.501018 0.068 Uiso 1 1 calc R . . . .
C9C C -0.04390(17) 0.3499(3) 0.60240(15) 0.0557(7) Uani 1 1 d . . . . .
C1OC C 0.02899(17) 0.3734(2) 0.65227(13) 0.0472(6) Uani 1 1 d . . . . .
C11C C 0.09652(18) 0.3878(3) 0.62541(15) 0.0598(8) Uani 1 1 d . . . . .
H11C H 0.146915 0.403778 0.656328 0.072 Uiso 1 1 calc R . . . .
C12C C 0.09079(17) 0.3790(3) 0.55376(15) 0.0609(8) Uani 1 1 d . . . . .
H12C H 0.137083 0.389526 0.537551 0.073 Uiso 1 1 calc R . . . .
C13C C 0.01166(19) 0.3047(2) 0.75796(14) 0.0534(6) Uani 1 1 d . . . . .
H13E H 0.057919 0.265058 0.764740 0.064 Uiso 1 1 calc R . . . .
H13F H -0.036929 0.276890 0.727592 0.064 Uiso 1 1 calc R . . . .
C14C C -0.00335(18) 0.3254(2) 0.82867(14) 0.0546(7) Uani 1 1 d . . . . .
H14E H -0.052023 0.361769 0.821493 0.066 Uiso 1 1 calc R . . . .
H14F H -0.013579 0.272388 0.851278 0.066 Uiso 1 1 calc R . . . .
C15C C 0.0852(2) 0.4455(2) 0.84039(16) 0.0621(8) Uani 1 1 d . . . . .
H15E H 0.133460 0.473010 0.871492 0.075 Uiso 1 1 calc R . . . .
H15F H 0.039134 0.485495 0.833116 0.075 Uiso 1 1 calc R . . . .
C16D C 0.1019(2) 0.4261(2) 0.77005(15) 0.0570(7) Uani 1 1 d . . . . .
H16E H 0.113293 0.479308 0.748295 0.068 Uiso 1 1 calc R . . . .
H16F H 0.149833 0.388719 0.777137 0.068 Uiso 1 1 calc R . . . .
F1D F -0.35577(10) 0.59351(18) 0.58997(9) 0.0713(6) Uani 1 1 d . . . . .
O1D O -0.07886(12) 0.6060(2) 0.14188(10) 0.0657(7) Uani 1 1 d . . . . .
O2D O -0.26878(11) 0.55280(16) 0.28991(9) 0.0539(5) Uani 1 1 d . . . . .
O3D O -0.36038(11) 0.55366(18) 0.35378(10) 0.0597(6) Uani 1 1 d . . . . .
O4D O -0.17975(13) 0.61932(16) 0.84391(10) 0.0574(5) Uani 1 1 d . . . . .
N1D N -0.21292(13) 0.57918(17) 0.69762(11) 0.0454(5) Uani 1 1 d . . . . .
N2D N -0.21944(12) 0.56266(17) 0.40668(11) 0.0459(5) Uani 1 1 d . . . . .
N3D N -0.19271(13) 0.5891(2) 0.17980(12) 0.0517(6) Uani 1 1 d . . . . .
H3D H -0.244236 0.575107 0.167919 0.062 Uiso 1 1 calc R . . . .
C1D C -0.20443(18) 0.5706(3) 0.05537(14) 0.0580(7) Uani 1 1 d . . . . .
H1DA H -0.223856 0.623753 0.031303 0.087 Uiso 1 1 calc GR . . . .
H1DB H -0.250916 0.535510 0.057343 0.087 Uiso 1 1 calc GR . . . .
H1DC H -0.171351 0.540247 0.030183 0.087 Uiso 1 1 calc GR . . . .
C2D C -0.15313(16) 0.5899(2) 0.12925(14) 0.0474(6) Uani 1 1 d . . . . .
C3D C -0.15429(16) 0.6105(2) 0.25373(13) 0.0513(6) Uani 1 1 d . . . . .
H3DA H -0.170167 0.668593 0.263205 0.062 Uiso 1 1 calc R . . . .
H3DB H -0.094557 0.609231 0.262605 0.062 Uiso 1 1 calc R . . . .
C4D C -0.17960(15) 0.5484(2) 0.30280(12) 0.0472(6) Uani 1 1 d . . . . .
H4D H -0.163255 0.489593 0.293839 0.057 Uiso 1 1 calc R . . . .
C5D C -0.14561(16) 0.5700(2) 0.38161(14) 0.0531(7) Uani 1 1 d . . . . .
H5DA H -0.103359 0.529127 0.405365 0.064 Uiso 1 1 calc R . . . .
H5DB H -0.122921 0.628036 0.388361 0.064 Uiso 1 1 calc R . . . .
C6D C -0.28911(15) 0.5564(2) 0.35157(13) 0.0452(6) Uani 1 1 d . . . . .
C7D C -0.21725(15) 0.56874(19) 0.47952(13) 0.0429(5) Uani 1 1 d . . . . .
C8D C -0.28923(15) 0.5805(2) 0.50089(13) 0.0474(6) Uani 1 1 d . . . . .
H8D H -0.340210 0.586006 0.467408 0.057 Uiso 1 1 calc R . . . .
C9D C -0.28394(15) 0.5837(2) 0.57175(14) 0.0472(6) Uani 1 1 d . . . . .
C10D C -0.21024(16) 0.57771(18) 0.62589(13) 0.0433(5) Uani 1 1 d . . . . .
C11D C -0.13979(16) 0.5666(2) 0.60292(14) 0.0537(7) Uani 1 1 d . . . . .
H11D H -0.088774 0.562119 0.636512 0.064 Uiso 1 1 calc R . . . .
C12D C -0.14261(15) 0.5618(2) 0.53159(14) 0.0529(7) Uani 1 1 d . . . . .
H12D H -0.093853 0.553764 0.518486 0.064 Uiso 1 1 calc R . . . .
C13D C -0.23736(18) 0.6623(2) 0.72141(14) 0.0524(6) Uani 1 1 d . . . . .
H13G H -0.287637 0.682697 0.687953 0.063 Uiso 1 1 calc R . . . .
H13H H -0.194158 0.704715 0.723600 0.063 Uiso 1 1 calc R . . . .
C14D C -0.25179(18) 0.6520(3) 0.79412(15) 0.0595(8) Uani 1 1 d . . . . .
H14G H -0.266349 0.707518 0.810325 0.071 Uiso 1 1 calc R . . . .
H14H H -0.297692 0.612724 0.790974 0.071 Uiso 1 1 calc R . . . .
C15D C -0.1574(2) 0.5374(2) 0.82034(15) 0.0569(7) Uani 1 1 d . . . . .
H15G H -0.202323 0.496706 0.816674 0.068 Uiso 1 1 calc R . . . .
H15H H -0.108858 0.515196 0.854847 0.068 Uiso 1 1 calc R . . . .
C1 C -0.13939(17) 0.5457(2) 0.74908(13) 0.0501(6) Uani 1 1 d . . . . .
H1A H -0.093124 0.584664 0.752785 0.060 Uiso 1 1 calc R . . . .
H1B H -0.124794 0.489715 0.733787 0.060 Uiso 1 1 calc R . . . .
O5A O 0.30459(12) 0.26268(19) 0.67903(10) 0.0618(6) Uani 1 1 d . . . . .
H5A H 0.302638 0.263003 0.720382 0.093 Uiso 1 1 calc GR . . . .
O6A O 0.43937(12) 0.24833(17) 0.73113(10) 0.0565(5) Uani 1 1 d . . . . .
O7A O 0.28178(12) 0.3144(2) 0.42462(10) 0.0648(7) Uani 1 1 d . . . . .
H7A H 0.299367 0.331379 0.391820 0.097 Uiso 1 1 calc GR . . . .
O8A O 0.44016(11) 0.30791(17) 0.41204(9) 0.0542(5) Uani 1 1 d . . . . .
H8AA H 0.489722 0.303900 0.415059 0.081 Uiso 1 1 calc GR . . . .
O9A O 0.56896(11) 0.2723(2) 0.52600(10) 0.0624(6) Uani 1 1 d . . . . .
H9A H 0.603994 0.273184 0.564422 0.094 Uiso 1 1 calc GR . . . .
C20A C 0.38139(16) 0.25756(19) 0.67720(13) 0.0451(5) Uani 1 1 d . . . . .
C21A C 0.39562(15) 0.26645(18) 0.60661(12) 0.0422(5) Uani 1 1 d . . . . .
C22A C 0.33044(15) 0.2846(2) 0.54709(13) 0.0459(6) Uani 1 1 d . . . . .
H22A H 0.276497 0.287965 0.550939 0.055 Uiso 1 1 calc R . . . .
C23A C 0.34657(15) 0.2976(2) 0.48210(13) 0.0460(6) Uani 1 1 d . . . . .
C24A C 0.42745(15) 0.29359(19) 0.47674(12) 0.0428(5) Uani 1 1 d . . . . .
C25A C 0.49230(15) 0.2750(2) 0.53648(12) 0.0444(5) Uani 1 1 d . . . . .
C26A C 0.47628(15) 0.26100(19) 0.60113(12) 0.0439(5) Uani 1 1 d . . . . .
H26A H 0.519398 0.247963 0.640876 0.053 Uiso 1 1 calc R . . . .
O5B O 0.42822(13) 0.2554(2) 0.86314(11) 0.0656(6) Uani 1 1 d . . . . .
H5B H 0.430404 0.248820 0.822174 0.098 Uiso 1 1 calc GR . . . .
O6B O 0.29499(13) 0.2752(2) 0.80878(10) 0.0698(7) Uani 1 1 d . . . . .
O7B O 0.16646(12) 0.3507(2) 1.00616(10) 0.0681(7) Uani 1 1 d . . . . .
H7B H 0.131625 0.347489 0.967726 0.102 Uiso 1 1 calc GR . . . .
O8B O 0.29231(11) 0.35176(17) 1.12392(9) 0.0556(5) Uani 1 1 d . . . . .
H8BA H 0.242366 0.355339 1.119273 0.083 Uiso 1 1 calc GR . . . .
O9B O 0.45012(12) 0.3073(2) 1.11953(10) 0.0695(7) Uani 1 1 d . . . . .
H9B H 0.432367 0.316081 1.153980 0.104 Uiso 1 1 calc GR . . . .
C20B C 0.35244(17) 0.2725(2) 0.86342(13) 0.0497(6) Uani 1 1 d . . . . .
C21B C 0.33801(16) 0.2895(2) 0.93318(13) 0.0463(6) Uani 1 1 d . . . . .
C22B C 0.25779(16) 0.3089(2) 0.93482(13) 0.0520(7) Uani 1 1 d . . . . .
H22B H 0.214890 0.307993 0.893199 0.062 Uiso 1 1 calc R . . . .
C23B C 0.24187(15) 0.3294(2) 0.99814(13) 0.0481(6) Uani 1 1 d . . . . .
C24B C 0.30578(15) 0.3297(2) 1.06082(12) 0.0452(6) Uani 1 1 d . . . . .
C25B C 0.38631(15) 0.3081(2) 1.05959(13) 0.0487(6) Uani 1 1 d . . . . .
C26B C 0.40212(15) 0.2881(2) 0.99554(13) 0.0504(6) Uani 1 1 d . . . . .
H26B H 0.455512 0.273738 0.994259 0.060 Uiso 1 1 calc R . . . .
O5C O 0.05396(13) 0.66381(17) 0.76876(10) 0.0585(5) Uani 1 1 d . . . . .
O6C O 0.18882(12) 0.6458(2) 0.81926(11) 0.0623(6) Uani 1 1 d . . . . .
H6C H 0.189165 0.641109 0.777663 0.094 Uiso 1 1 calc GR . . . .
O7C O -0.07304(12) 0.6564(2) 0.97511(10) 0.0619(6) Uani 1 1 d . . . . .
H7C H -0.108280 0.653275 0.936897 0.093 Uiso 1 1 calc GR . . . .
O8C O 0.05512(11) 0.61896(17) 1.08888(9) 0.0554(5) Uani 1 1 d . . . . .
H8CA H 0.005325 0.620692 1.085370 0.083 Uiso 1 1 calc GR . . . .
O9C O 0.21367(12) 0.6092(2) 1.07597(11) 0.0682(7) Uani 1 1 d . . . . .
H9C H 0.197016 0.607037 1.111589 0.102 Uiso 1 1 calc GR . . . .
C20C C 0.11344(17) 0.65600(19) 0.82270(13) 0.0460(5) Uani 1 1 d . . . . .
C21C C 0.10003(16) 0.65312(18) 0.89390(13) 0.0431(5) Uani 1 1 d . . . . .
C22C C 0.01945(16) 0.66215(19) 0.89938(13) 0.0454(5) Uani 1 1 d . . . . .
H22C H -0.023401 0.675970 0.859659 0.054 Uiso 1 1 calc R . . . .
C23C C 0.00378(16) 0.65038(19) 0.96446(13) 0.0447(5) Uani 1 1 d . . . . .
C24C C 0.06792(15) 0.63171(19) 1.02425(12) 0.0430(5) Uani 1 1 d . . . . .
C25C C 0.14915(16) 0.6251(2) 1.01863(13) 0.0469(6) Uani 1 1 d . . . . .
C26C C 0.16473(16) 0.6355(2) 0.95329(14) 0.0476(6) Uani 1 1 d . . . . .
H26C H 0.218491 0.630653 0.949242 0.057 Uiso 1 1 calc R . . . .
O5D O 0.20197(13) 0.6304(2) 0.69097(10) 0.0699(7) Uani 1 1 d . . . . .
O6D O 0.06747(12) 0.64466(19) 0.63859(11) 0.0623(6) Uani 1 1 d . . . . .
H6D H 0.066460 0.650097 0.679963 0.093 Uiso 1 1 calc GR . . . .
O7D O 0.33074(12) 0.5783(2) 0.49035(10) 0.0779(9) Uani 1 1 d . . . . .
H7D H 0.364431 0.573452 0.529244 0.117 Uiso 1 1 calc GR . . . .
O8D O 0.20394(11) 0.57089(19) 0.37371(9) 0.0595(6) Uani 1 1 d . . . . .
H8DA H 0.253973 0.567719 0.378677 0.089 Uiso 1 1 calc GR . . . .
O9D O 0.04418(13) 0.5987(3) 0.38052(11) 0.0855(10) Uani 1 1 d . . . . .
H9D H 0.061748 0.603503 0.345532 0.128 Uiso 1 1 calc GR . . . .
C20D C 0.14259(17) 0.6320(2) 0.63629(14) 0.0491(6) Uani 1 1 d . . . . .
C21D C 0.15698(16) 0.6176(2) 0.56629(13) 0.0454(5) Uani 1 1 d . . . . .
C22D C 0.23806(16) 0.6060(2) 0.56353(13) 0.0532(7) Uani 1 1 d . . . . .
H22D H 0.281336 0.608518 0.604833 0.064 Uiso 1 1 calc R . . . .
C23D C 0.25414(15) 0.5905(2) 0.49910(13) 0.0500(6) Uani 1 1 d . . . . .
C24D C 0.18962(15) 0.5872(2) 0.43739(12) 0.0460(6) Uani 1 1 d . . . . .
C25D C 0.10842(16) 0.6009(2) 0.43992(14) 0.0534(7) Uani 1 1 d . . . . .
C26D C 0.09230(16) 0.6162(2) 0.50474(14) 0.0528(7) Uani 1 1 d . . . . .
H26D H 0.038262 0.625438 0.506842 0.063 Uiso 1 1 calc R . . . .
O1W O 0.06378(14) 0.6137(2) 0.25269(11) 0.0731(8) Uani 1 1 d . . . . .
H1WA H 0.104934 0.597534 0.238495 0.110 Uiso 1 1 d G . . . .
H1WB H 0.021745 0.599983 0.219177 0.110 Uiso 1 1 d G . . . .
O2W O 0.43244(13) 0.3191(2) 0.24785(10) 0.0776(9) Uani 1 1 d . . . . .
H2WA H 0.390001 0.326747 0.262887 0.116 Uiso 1 1 d G . . . .
H2WB H 0.473170 0.324798 0.284400 0.116 Uiso 1 1 d G . . . .
O3W O 0.20277(12) 0.56091(15) 0.20812(11) 0.0539(5) Uani 1 1 d . . . . .
H3WA H 0.187470 0.501068 0.197492 0.081 Uiso 1 1 d G . . . .
H3WB H 0.248218 0.564788 0.240339 0.081 Uiso 1 1 d G . . . .
O4W O 0.29337(12) 0.37097(16) 0.29272(11) 0.0539(5) Uani 1 1 d . . . . .
H4WA H 0.304195 0.423578 0.303797 0.081 Uiso 1 1 d G . . . .
H4WB H 0.252469 0.372894 0.255934 0.081 Uiso 1 1 d G . . . .
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'
F F 0.0727 0.0534 '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
C6A O2A C4A 110.35(18) . . ?
C14A O4A C15A 109.8(2) . . ?
C10A N1A C13A 114.3(2) . . ?
C10A N1A C16A 115.9(2) . . ?
C16A N1A C13A 110.4(2) . . ?
C6A N2A C5A 111.44(19) . . ?
C6A N2A C7A 125.1(2) . . ?
C7A N2A C5A 123.3(2) . . ?
C2A N3A C3A 124.0(2) . . ?
O1A C2A N3A 122.4(2) . . ?
O1A C2A C1A 120.9(2) . . ?
N3A C2A C1A 116.7(2) . . ?
N3A C3A C4A 110.8(2) . . ?
O2A C4A C3A 108.5(2) . . ?
O2A C4A C5A 104.46(18) . . ?
C3A C4A C5A 114.8(2) . . ?
N2A C5A C4A 101.76(19) . . ?
O2A C6A N2A 109.7(2) . . ?
O3A C6A O2A 121.4(2) . . ?
O3A C6A N2A 128.9(2) . . ?
C8A C7A N2A 121.0(2) . . ?
C8A C7A C12A 118.5(2) . . ?
C12A C7A N2A 120.4(2) . . ?
C9A C8A C7A 119.5(2) . . ?
F1A C9A C8A 117.0(2) . . ?
F1A C9A C10A 118.7(2) . . ?
C8A C9A C10A 124.3(2) . . ?
C9A C10A N1A 119.6(2) . . ?
C11A C10A N1A 125.2(2) . . ?
C11A C10A C9A 115.1(2) . . ?
C10A C11A C12A 122.0(2) . . ?
C7A C12A C11A 120.6(2) . . ?
N1A C13A C14A 110.2(3) . . ?
O4A C14A C13A 110.9(2) . . ?
O4A C15A C16A 110.8(3) . . ?
N1A C16A C15A 109.1(2) . . ?
C6B O2B C4B 110.2(2) . . ?
C15B O4B C14B 111.3(2) . . ?
C10B N1B C13B 114.8(2) . . ?
C10B N1B C16B 116.2(2) . . ?
C16B N1B C13B 109.9(2) . . ?
C6B N2B C5B 111.5(2) . . ?
C6B N2B C7B 125.4(2) . . ?
C7B N2B C5B 122.9(2) . . ?
C2B N3B C3B 124.8(2) . . ?
O1B C2B N3B 122.1(2) . . ?
O1B C2B C1B 121.0(2) . . ?
N3B C2B C1B 116.9(2) . . ?
N3B C3B C4B 111.4(2) . . ?
O2B C4B C3B 108.6(2) . . ?
O2B C4B C5B 104.47(19) . . ?
C3B C4B C5B 114.6(3) . . ?
N2B C5B C4B 101.6(2) . . ?
O2B C6B N2B 109.6(2) . . ?
O3B C6B O2B 122.0(2) . . ?
O3B C6B N2B 128.4(2) . . ?
C8B C7B N2B 121.5(2) . . ?
C12B C7B N2B 119.9(2) . . ?
C12B C7B C8B 118.6(2) . . ?
C9B C8B C7B 119.1(3) . . ?
F1B C9B C8B 117.2(3) . . ?
F1B C9B C10B 118.3(2) . . ?
C8B C9B C10B 124.5(3) . . ?
C9B C10B N1B 119.7(2) . . ?
C11B C10B N1B 125.2(3) . . ?
C11B C10B C9B 115.0(2) . . ?
C12B C11B C10B 122.0(3) . . ?
C7B C12B C11B 120.7(3) . . ?
N1B C13B C14B 109.4(3) . . ?
O4B C14B C13B 110.6(2) . . ?
O4B C15B C16B 111.8(3) . . ?
N1B C16B C15B 108.1(3) . . ?
C6C O2C C4C 110.70(19) . . ?
C14C O4C C15C 111.0(2) . . ?
C1OC N1C C13C 114.2(2) . . ?
C1OC N1C C16D 116.6(2) . . ?
C16D N1C C13C 109.6(2) . . ?
C6C N2C C5C 112.1(2) . . ?
C6C N2C C7C 125.5(2) . . ?
C7C N2C C5C 122.4(2) . . ?
C2C N3C C3C 123.7(2) . . ?
O1C C2C N3C 122.4(2) . . ?
O1C C2C C1C 120.8(2) . . ?
N3C C2C C1C 116.8(2) . . ?
N3C C3C C4C 112.7(3) . . ?
O2C C4C C3C 109.1(3) . . ?
O2C C4C C5C 105.01(19) . . ?
C3C C4C C5C 113.0(3) . . ?
N2C C5C C4C 102.1(2) . . ?
O2C C6C N2C 110.0(2) . . ?
O3C C6C O2C 121.5(2) . . ?
O3C C6C N2C 128.5(2) . . ?
C8C C7C N2C 121.0(2) . . ?
C12C C7C N2C 120.4(2) . . ?
C12C C7C C8C 118.5(3) . . ?
C9C C8C C7C 119.4(3) . . ?
F1C C9C C8C 117.1(2) . . ?
F1C C9C C1OC 118.8(2) . . ?
C8C C9C C1OC 124.1(2) . . ?
C9C C1OC N1C 119.8(2) . . ?
C9C C1OC C11C 115.3(2) . . ?
C11C C1OC N1C 124.9(2) . . ?
C12C C11C C1OC 121.8(3) . . ?
C7C C12C C11C 120.8(3) . . ?
N1C C13C C14C 110.2(3) . . ?
O4C C14C C13C 110.6(2) . . ?
O4C C15C C16D 111.6(3) . . ?
N1C C16D C15C 109.0(3) . . ?
C6D O2D C4D 110.33(18) . . ?
C14D O4D C15D 109.9(2) . . ?
C10D N1D C13D 114.6(2) . . ?
C10D N1D C1 115.5(2) . . ?
C1 N1D C13D 110.4(2) . . ?
C6D N2D C5D 111.33(19) . . ?
C6D N2D C7D 125.7(2) . . ?
C7D N2D C5D 122.8(2) . . ?
C2D N3D C3D 124.2(2) . . ?
O1D C2D N3D 122.3(3) . . ?
O1D C2D C1D 121.3(2) . . ?
N3D C2D C1D 116.4(2) . . ?
N3D C3D C4D 111.5(2) . . ?
O2D C4D C3D 108.5(2) . . ?
O2D C4D C5D 104.46(19) . . ?
C3D C4D C5D 114.4(2) . . ?
N2D C5D C4D 101.8(2) . . ?
O2D C6D N2D 110.1(2) . . ?
O3D C6D O2D 121.7(2) . . ?
O3D C6D N2D 128.2(2) . . ?
C8D C7D N2D 121.5(2) . . ?
C12D C7D N2D 120.3(2) . . ?
C12D C7D C8D 118.2(2) . . ?
C9D C8D C7D 119.2(2) . . ?
F1D C9D C8D 117.0(2) . . ?
F1D C9D C10D 118.3(2) . . ?
C8D C9D C10D 124.6(2) . . ?
C9D C10D N1D 119.5(2) . . ?
C11D C10D N1D 125.7(2) . . ?
C11D C10D C9D 114.8(2) . . ?
C10D C11D C12D 122.4(2) . . ?
C11D C12D C7D 120.9(2) . . ?
N1D C13D C14D 109.7(3) . . ?
O4D C14D C13D 111.0(2) . . ?
O4D C15D C1 111.0(3) . . ?
N1D C1 C15D 108.9(2) . . ?
O5A C20A C21A 115.8(2) . . ?
O6A C20A O5A 122.6(2) . . ?
O6A C20A C21A 121.6(2) . . ?
C22A C21A C20A 121.0(2) . . ?
C26A C21A C20A 118.5(2) . . ?
C26A C21A C22A 120.5(2) . . ?
C23A C22A C21A 119.6(2) . . ?
O7A C23A C22A 118.5(2) . . ?
O7A C23A C24A 121.5(2) . . ?
C22A C23A C24A 120.0(2) . . ?
O8A C24A C23A 117.8(2) . . ?
O8A C24A C25A 122.1(2) . . ?
C23A C24A C25A 120.0(2) . . ?
O9A C25A C24A 115.8(2) . . ?
O9A C25A C26A 124.2(2) . . ?
C26A C25A C24A 120.0(2) . . ?
C25A C26A C21A 119.8(2) . . ?
O5B C20B C21B 116.5(2) . . ?
O6B C20B O5B 122.6(2) . . ?
O6B C20B C21B 120.9(2) . . ?
C22B C21B C20B 117.7(2) . . ?
C22B C21B C26B 120.4(2) . . ?
C26B C21B C20B 121.9(2) . . ?
C23B C22B C21B 119.9(2) . . ?
O7B C23B C22B 125.2(2) . . ?
O7B C23B C24B 114.5(2) . . ?
C22B C23B C24B 120.3(2) . . ?
O8B C24B C23B 121.6(2) . . ?
O8B C24B C25B 118.4(2) . . ?
C23B C24B C25B 120.0(2) . . ?
O9B C25B C24B 121.7(2) . . ?
O9B C25B C26B 118.8(2) . . ?
C26B C25B C24B 119.5(2) . . ?
C25B C26B C21B 119.9(2) . . ?
O5C C20C O6C 122.4(2) . . ?
O5C C20C C21C 120.8(2) . . ?
O6C C20C C21C 116.6(2) . . ?
C22C C21C C20C 118.1(2) . . ?
C26C C21C C20C 121.0(2) . . ?
C26C C21C C22C 120.7(2) . . ?
C23C C22C C21C 119.3(2) . . ?
O7C C23C C22C 123.8(2) . . ?
O7C C23C C24C 115.7(2) . . ?
C22C C23C C24C 120.5(2) . . ?
O8C C24C C23C 122.4(2) . . ?
O8C C24C C25C 117.9(2) . . ?
C23C C24C C25C 119.8(2) . . ?
O9C C25C C24C 121.6(2) . . ?
O9C C25C C26C 118.7(2) . . ?
C26C C25C C24C 119.8(2) . . ?
C25C C26C C21C 119.9(2) . . ?
O5D C20D O6D 122.2(2) . . ?
O5D C20D C21D 120.1(2) . . ?
O6D C20D C21D 117.7(2) . . ?
C22D C21D C20D 117.8(2) . . ?
C26D C21D C20D 121.7(2) . . ?
C26D C21D C22D 120.5(2) . . ?
C23D C22D C21D 119.7(2) . . ?
O7D C23D C22D 124.5(2) . . ?
O7D C23D C24D 115.3(2) . . ?
C22D C23D C24D 120.2(2) . . ?
O8D C24D C23D 121.1(2) . . ?
O8D C24D C25D 118.7(2) . . ?
C23D C24D C25D 120.2(2) . . ?
O9D C25D C24D 121.6(2) . . ?
O9D C25D C26D 118.9(2) . . ?
C26D C25D C24D 119.6(2) . . ?
C21D C26D C25D 119.8(2) . . ?
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
F1A C9A 1.353(3) . ?
O1A C2A 1.236(3) . ?
O2A C4A 1.442(3) . ?
O2A C6A 1.353(3) . ?
O3A C6A 1.206(3) . ?
O4A C14A 1.425(3) . ?
O4A C15A 1.432(4) . ?
N1A C10A 1.415(3) . ?
N1A C13A 1.469(4) . ?
N1A C16A 1.461(3) . ?
N2A C5A 1.455(3) . ?
N2A C6A 1.361(3) . ?
N2A C7A 1.418(3) . ?
N3A C2A 1.329(3) . ?
N3A C3A 1.455(3) . ?
C1A C2A 1.503(3) . ?
C3A C4A 1.503(3) . ?
C4A C5A 1.532(3) . ?
C7A C8A 1.387(3) . ?
C7A C12A 1.389(3) . ?
C8A C9A 1.368(3) . ?
C9A C10A 1.396(3) . ?
C10A C11A 1.392(4) . ?
C11A C12A 1.393(4) . ?
C13A C14A 1.511(4) . ?
C15A C16A 1.511(4) . ?
F1B C9B 1.351(3) . ?
O1B C2B 1.244(3) . ?
O2B C4B 1.444(3) . ?
O2B C6B 1.344(3) . ?
O3B C6B 1.202(3) . ?
O4B C14B 1.429(4) . ?
O4B C15B 1.427(5) . ?
N1B C10B 1.410(3) . ?
N1B C13B 1.466(4) . ?
N1B C16B 1.459(4) . ?
N2B C5B 1.448(3) . ?
N2B C6B 1.365(3) . ?
N2B C7B 1.417(3) . ?
N3B C2B 1.328(3) . ?
N3B C3B 1.450(3) . ?
C1B C2B 1.497(4) . ?
C3B C4B 1.490(4) . ?
C4B C5B 1.528(4) . ?
C7B C8B 1.387(4) . ?
C7B C12B 1.385(4) . ?
C8B C9B 1.367(4) . ?
C9B C10B 1.393(4) . ?
C10B C11B 1.388(4) . ?
C11B C12B 1.387(4) . ?
C13B C14B 1.506(4) . ?
C15B C16B 1.519(4) . ?
F1C C9C 1.346(3) . ?
O1C C2C 1.245(3) . ?
O2C C4C 1.440(3) . ?
O2C C6C 1.343(3) . ?
O3C C6C 1.212(3) . ?
O4C C14C 1.423(4) . ?
O4C C15C 1.430(4) . ?
N1C C1OC 1.414(3) . ?
N1C C13C 1.463(4) . ?
N1C C16D 1.454(4) . ?
N2C C5C 1.445(3) . ?
N2C C6C 1.357(3) . ?
N2C C7C 1.418(3) . ?
N3C C2C 1.321(3) . ?
N3C C3C 1.456(3) . ?
C1C C2C 1.500(3) . ?
C3C C4C 1.486(4) . ?
C4C C5C 1.534(3) . ?
C7C C8C 1.388(4) . ?
C7C C12C 1.380(4) . ?
C8C C9C 1.368(4) . ?
C9C C1OC 1.391(4) . ?
C1OC C11C 1.391(4) . ?
C11C C12C 1.388(4) . ?
C13C C14C 1.509(4) . ?
C15C C16D 1.510(4) . ?
F1D C9D 1.356(3) . ?
O1D C2D 1.229(3) . ?
O2D C4D 1.450(3) . ?
O2D C6D 1.343(3) . ?
O3D C6D 1.209(3) . ?
O4D C14D 1.424(4) . ?
O4D C15D 1.433(4) . ?
N1D C10D 1.419(3) . ?
N1D C13D 1.465(4) . ?
N1D C1 1.460(3) . ?
N2D C5D 1.456(3) . ?
N2D C6D 1.363(3) . ?
N2D C7D 1.421(3) . ?
N3D C2D 1.334(3) . ?
N3D C3D 1.455(3) . ?
C1D C2D 1.500(4) . ?
C3D C4D 1.500(4) . ?
C4D C5D 1.531(3) . ?
C7D C8D 1.394(3) . ?
C7D C12D 1.388(3) . ?
C8D C9D 1.368(4) . ?
C9D C10D 1.397(3) . ?
C10D C11D 1.385(4) . ?
C11D C12D 1.388(4) . ?
C13D C14D 1.517(4) . ?
C15D C1 1.513(4) . ?
O5A C20A 1.301(3) . ?
O6A C20A 1.235(3) . ?
O7A C23A 1.361(3) . ?
O8A C24A 1.360(3) . ?
O9A C25A 1.357(3) . ?
C20A C21A 1.473(3) . ?
C21A C22A 1.394(4) . ?
C21A C26A 1.389(3) . ?
C22A C23A 1.387(3) . ?
C23A C24A 1.391(3) . ?
C24A C25A 1.395(3) . ?
C25A C26A 1.382(3) . ?
O5B C20B 1.300(3) . ?
O6B C20B 1.232(3) . ?
O7B C23B 1.357(3) . ?
O8B C24B 1.360(3) . ?
O9B C25B 1.358(3) . ?
C20B C21B 1.475(3) . ?
C21B C22B 1.388(4) . ?
C21B C26B 1.392(3) . ?
C22B C23B 1.376(3) . ?
C23B C24B 1.394(3) . ?
C24B C25B 1.399(3) . ?
C25B C26B 1.387(3) . ?
O5C C20C 1.247(3) . ?
O6C C20C 1.295(3) . ?
O7C C23C 1.364(3) . ?
O8C C24C 1.356(3) . ?
O9C C25C 1.354(3) . ?
C20C C21C 1.473(3) . ?
C21C C22C 1.392(3) . ?
C21C C26C 1.386(4) . ?
C22C C23C 1.382(3) . ?
C23C C24C 1.389(3) . ?
C24C C25C 1.401(3) . ?
C25C C26C 1.384(3) . ?
O5D C20D 1.250(3) . ?
O6D C20D 1.289(3) . ?
O7D C23D 1.355(3) . ?
O8D C24D 1.357(3) . ?
O9D C25D 1.355(3) . ?
C20D C21D 1.473(3) . ?
C21D C22D 1.388(3) . ?
C21D C26D 1.387(4) . ?
C22D C23D 1.382(3) . ?
C23D C24D 1.388(3) . ?
C24D C25D 1.393(3) . ?
C25D C26D 1.389(3) . ?
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{3f607abb-d2e4-4a16-846d-713744b8e4de} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{3f607abb-d2e4-4a16-846d-713744b8e4de} y y y
{6a42a544-6e46-4555-ab69-39fabfdf7f9d} y y y
{543a7142-de05-4fba-867d-dded79e92cd8} y y y
{e7f86f2b-b28d-4c31-9356-dc42048c025b} y y y
{8b9223d0-7960-4538-b2b8-30bbd45deed1} y y y
loop_
_publcif_info_exptl_table_extra_item
Specimen_density
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
Datablock_name

_cod_database_fobs_code 2108678
