#------------------------------------------------------------------------------
#$Date: 2026-05-27 00:34:10 +0200 (Wed 27 de May de 2026) $
#$Revision: 306094 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252037.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_7252037
loop_
_publ_author_name
'Jakubik, Natasza'
'Zaorska, Ewelina'
'Malinska, Maura'
_publ_section_title
;
 Salt-Dependent Switching of Crystal Packing in
 Cucurbituril-Antidepressant Crystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00242K
_journal_year                    2026
_chemical_formula_moiety         '3(C19 H25 N2), C48 H48 N32 O16, 40[H2O]'
_chemical_formula_sum            'C105 H203 N38 O56'
_chemical_formula_weight         2894.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_audit_update_record
;
2026-04-27 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0909(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4224(2)
_cell_length_b                   21.02902(17)
_cell_length_c                   27.2635(2)
_cell_measurement_reflns_used    36251
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3450
_cell_measurement_theta_min      3.3260
_cell_volume                     13638.08(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.0000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  50.00   0.50    2.41    --    0.00 -93.00 -41.00  124
  2  ω    -50.00  34.00   0.50    2.41    --    0.00  93.00  69.00  168
  3  ω   -143.00 -84.00   0.50    9.64    --  -54.00 -93.00 -41.00  118
  4  ω    -79.00  34.00   0.50    9.64    --  -54.00  93.00  69.00  226
  5  ω    -13.00 105.00   0.50    9.64    --   55.96 -93.00 -41.00  236
  6  ω     22.00 105.00   0.50    9.64    --  111.93 -93.00 -41.00  166
  7  ω    104.00 178.00   0.50    9.64    --  111.93  93.00  69.00  148
  8  ω     -1.00  53.00   0.50    2.41    --    0.00 -99.00-180.00  108
  9  ω    -95.00 -41.00   0.50    2.41    --    0.00-178.00 120.00  108
 10  ω    -95.00 -41.00   0.50    2.41    --    0.00-178.00-180.00  108
 11  ω     -1.00  53.00   0.50    2.41    --    0.00 -99.00  60.00  108
 12  ω   -140.00 -11.00   0.50    9.64    --  -54.00 -77.00-180.00  258
 13  ω   -142.00 -86.00   0.50    9.64    --  -54.00 -99.00-120.00  112
 14  ω     94.00 139.00   0.50    9.64    --   55.96 125.00   0.00   90
 15  ω     94.00 139.00   0.50    9.64    --   55.96 125.00 120.00   90
 16  ω     94.00 139.00   0.50    9.64    --   55.96 125.00 -90.00   90
 17  ω     94.00 139.00   0.50    9.64    --   55.96 125.00 -60.00   90
 18  ω     22.00 106.00   0.50    9.64    --  111.93 -94.00-150.00  168
 19  ω    103.00 178.00   0.50    9.64    --  111.93 111.00 150.00  150
 20  ω     68.00 178.00   0.50    9.64    --  111.93  45.00 150.00  220
 21  ω     76.00 178.00   0.50    9.64    --  111.93  61.00  30.00  204
 22  ω     76.00 178.00   0.50    9.64    --  111.93  61.00 -30.00  204
 23  ω     34.00 148.00   0.50    9.64    --  111.93 -61.00 -30.00  228
 24  ω     28.00 108.00   0.50    9.64    --  111.93-111.00  60.00  160
 25  ω     63.00 146.00   0.50    9.64    --  111.93 178.00   0.00  166
 26  ω     63.00 146.00   0.50    9.64    --  111.93 178.00-150.00  166
 27  ω    103.00 178.00   0.50    9.64    --  111.93 111.00 -60.00  150
 28  ω    -95.00 -39.00   0.50    2.41    --    0.00 178.00  90.00  112
 29  ω    -95.00 -39.00   0.50    2.41    --    0.00 178.00   0.00  112
 30  ω    -86.00  43.00   0.50    2.41    --    0.00 -77.00-120.00  258
 31  ω   -134.00 -19.00   0.50    9.64    --  -54.00 -57.00  60.00  230
 32  ω     13.00  45.00   0.50    9.64    --   55.96  77.00  30.00   64
 33  ω     13.00 141.00   0.50    9.64    --   55.96  77.00 -60.00  256
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0093595000
_diffrn_orient_matrix_UB_12      -0.0657399000
_diffrn_orient_matrix_UB_13      -0.0217075000
_diffrn_orient_matrix_UB_21      -0.0625141000
_diffrn_orient_matrix_UB_22      -0.0160369000
_diffrn_orient_matrix_UB_23      -0.0048192000
_diffrn_orient_matrix_UB_31      -0.0140599000
_diffrn_orient_matrix_UB_32      0.0279978000
_diffrn_orient_matrix_UB_33      -0.0536170000
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            125987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             6188
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         24955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0894
_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)+(0.1413P)²+28.7343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19893
_reflns_number_total             24955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00242k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        13638.1(2)
_cod_database_code               7252037
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C88 N88 O88 H100 Cl1 I1'
_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   0.953
_shelx_estimated_absorpt_t_min   0.746
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N13D, C20D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 N2C(H2C), N2A(H2A), C2D(H2D), C4D(H4D), C7D(H7D), C10D(H10D), C13D(H13D),
 C16D(H16D), C19D(H19D), C22D(H22D), C25D(H25D), C28D(H28D), C31D(H31D),
 C34D(H34D), C37D(H37D), C40D(H40D), C43D(H43D), C46D(H46D), N2B(H2B)
3.b Secondary CH2 refined with riding coordinates:
 C7C(H7CA,H7CB), C8C(H8CA,H8CB), C15C(H15A,H15B), C16C(H16A,H16B), C17C(H17C,
 H17D), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C15A(H15C,H15D), C16A(H16C,H16E),
 C17A(H17E,H17F), C5D(H5DA,H5DB), C6D(H6DA,H6DB), C11D(H11A,H11B), C12D(H12A,
 H12B), C17D(H17A,H17B), C18D(H18A,H18B), C23D(H23A,H23B), C24D(H24A,H24B),
 C29D(H29A,H29B), C30D(H30A,H30B), C35D(H35A,H35B), C36D(H36A,H36B), C41D(H41A,
 H41B), C42D(H42A,H42B), C47D(H47A,H47B), C48D(H48A,H48B), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C15B(H15E,H15F), C16B(H16F,H16G), C17B(H17G,H17H)
3.c Aromatic/amide H refined with riding coordinates:
 C2C(H2CA), C3C(H3C), C4C(H4C), C5C(H5C), C10C(H10C), C11C(H11C), C12C(H12C),
 C13C(H13C), C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C10A(H10A), C11A(H11D),
 C12A(H12D), C13A(H13A), C2B(H2BA), C3B(H3B), C4B(H4B), C5B(H5B), C10B(H10B),
 C11B(H11E), C12B(H12E), C13B(H13B)
3.d Idealised Me refined as rotating group:
 C18C(H18C,H18D,H18E), C19C(H19A,H19B,H19C), C18A(H18F,H18G,H18H), C19A(H19E,
 H19F,H19G), C18B(H18I,H18J,H18K), C19B(H19H,H19I,H19J)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1604 electrons were 
found in a volume of 4758.5 Å³ in 1 void per unit cell. 
This is consistent with approximately 40 H2O per formula unit 
(160 H2O per unit cell), corresponding to 1600 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1C N 0.31126(13) 0.57403(15) 0.24332(12) 0.0361(7) Uani 1 1 d . . . . .
N2C N 0.3758(3) 0.4010(3) 0.3209(2) 0.0873(17) Uani 1 1 d . . . . .
H2C H 0.343299 0.387152 0.335041 0.105 Uiso 1 1 calc R U . . .
C1C C 0.27973(15) 0.59931(16) 0.27749(13) 0.0297(7) Uani 1 1 d . . . . .
C2C C 0.22201(16) 0.58858(19) 0.27004(14) 0.0354(8) Uani 1 1 d . . . . .
H2CA H 0.204013 0.559765 0.244625 0.042 Uiso 1 1 calc R U . . .
C3C C 0.19117(16) 0.6190(2) 0.29885(15) 0.0390(9) Uani 1 1 d . . . . .
H3C H 0.151973 0.610958 0.293360 0.047 Uiso 1 1 calc R U . . .
C4C C 0.21625(17) 0.6614(2) 0.33597(14) 0.0378(9) Uani 1 1 d . . . . .
H4C H 0.194522 0.683433 0.355371 0.045 Uiso 1 1 calc R U . . .
C5C C 0.27447(17) 0.67131(18) 0.34435(13) 0.0342(8) Uani 1 1 d . . . . .
H5C H 0.292113 0.699941 0.370051 0.041 Uiso 1 1 calc R U . . .
C6C C 0.30678(15) 0.64044(18) 0.31614(14) 0.0321(8) Uani 1 1 d . . . . .
C7C C 0.36958(17) 0.6523(3) 0.32854(17) 0.0493(11) Uani 1 1 d . . . . .
H7CA H 0.387135 0.621455 0.354902 0.059 Uiso 1 1 calc R U . . .
H7CB H 0.376219 0.695237 0.343529 0.059 Uiso 1 1 calc R U . . .
C8C C 0.4006(2) 0.6479(3) 0.28600(19) 0.0657(15) Uani 1 1 d . . . . .
H8CA H 0.434443 0.675336 0.294520 0.079 Uiso 1 1 calc R U . . .
H8CB H 0.413576 0.603607 0.283950 0.079 Uiso 1 1 calc R U . . .
C9C C 0.36615(17) 0.6674(3) 0.23456(16) 0.0529(12) Uani 1 1 d . . . . .
C10C C 0.3740(2) 0.7215(3) 0.20874(18) 0.0615(14) Uani 1 1 d . . . . .
H10C H 0.401617 0.751675 0.224037 0.074 Uiso 1 1 calc R U . . .
C11C C 0.3420(2) 0.7326(3) 0.16050(18) 0.0539(12) Uani 1 1 d . . . . .
H11C H 0.348599 0.769593 0.142665 0.065 Uiso 1 1 calc R U . . .
C12C C 0.30149(18) 0.6912(2) 0.13881(16) 0.0424(9) Uani 1 1 d . . . . .
H12C H 0.279771 0.699117 0.105811 0.051 Uiso 1 1 calc R U . . .
C13C C 0.29148(17) 0.6373(2) 0.16440(15) 0.0409(9) Uani 1 1 d . . . . .
H13C H 0.262657 0.608566 0.148962 0.049 Uiso 1 1 calc R U . . .
C14C C 0.32311(16) 0.6246(2) 0.21239(15) 0.0381(9) Uani 1 1 d . . . . .
C15C C 0.2923(2) 0.5132(2) 0.21814(18) 0.0520(11) Uani 1 1 d . . . . .
H15A H 0.313939 0.504286 0.192274 0.062 Uiso 1 1 calc R U . . .
H15B H 0.252071 0.516397 0.201024 0.062 Uiso 1 1 calc R U . . .
C16C C 0.3004(3) 0.4590(2) 0.2560(2) 0.0630(14) Uani 1 1 d . . . . .
H16A H 0.272395 0.462605 0.277061 0.076 Uiso 1 1 calc R U . . .
H16B H 0.294420 0.417850 0.237982 0.076 Uiso 1 1 calc R U . . .
C17C C 0.3592(2) 0.4609(3) 0.2894(2) 0.0660(14) Uani 1 1 d . . . . .
H17C H 0.361978 0.497885 0.312342 0.079 Uiso 1 1 calc R U . . .
H17D H 0.386409 0.467573 0.267958 0.079 Uiso 1 1 calc R U . . .
C18C C 0.3917(3) 0.3498(3) 0.2925(3) 0.082(2) Uani 1 1 d . . . . .
H18C H 0.358241 0.333069 0.269206 0.123 Uiso 1 1 calc R U . . .
H18D H 0.409238 0.316037 0.315513 0.123 Uiso 1 1 calc R U . . .
H18E H 0.418464 0.365361 0.273415 0.123 Uiso 1 1 calc R U . . .
C19C C 0.4261(3) 0.4146(4) 0.3643(3) 0.097(2) Uani 1 1 d . . . . .
H19A H 0.416355 0.448495 0.385497 0.145 Uiso 1 1 calc R U . . .
H19B H 0.458113 0.428051 0.350732 0.145 Uiso 1 1 calc R U . . .
H19C H 0.435990 0.375998 0.384466 0.145 Uiso 1 1 calc R U . . .
N1A N 0.08868(13) 0.96698(15) 0.19069(12) 0.0342(7) Uani 1 1 d . . . . .
N2A N 0.21182(12) 0.81772(14) 0.24052(11) 0.0299(6) Uani 1 1 d . . . . .
H2A H 0.192485 0.811706 0.268836 0.036 Uiso 1 1 calc R U . . .
C1A C 0.05782(17) 0.94111(19) 0.22445(16) 0.0412(9) Uani 1 1 d . . . . .
C2A C 0.0671(2) 0.9609(2) 0.27435(17) 0.0486(11) Uani 1 1 d . . . . .
H2AA H 0.093780 0.993194 0.287012 0.058 Uiso 1 1 calc R U . . .
C3A C 0.0353(2) 0.9312(3) 0.3059(2) 0.0631(15) Uani 1 1 d . . . . .
H3A H 0.041070 0.942938 0.340375 0.076 Uiso 1 1 calc R U . . .
C4A C -0.0034(2) 0.8859(3) 0.2864(2) 0.0562(13) Uani 1 1 d . . . . .
H4A H -0.025351 0.867503 0.307348 0.067 Uiso 1 1 calc R U . . .
C5A C -0.0116(2) 0.8658(2) 0.2367(2) 0.0584(13) Uani 1 1 d . . . . .
H5A H -0.038307 0.833381 0.224566 0.070 Uiso 1 1 calc R U . . .
C6A C 0.01848(18) 0.8926(2) 0.20505(19) 0.0473(11) Uani 1 1 d . . . . .
C7A C 0.01065(17) 0.8716(2) 0.15002(17) 0.0438(10) Uani 1 1 d . . . . .
H7AA H 0.047760 0.861146 0.143216 0.053 Uiso 1 1 calc R U . . .
H7AB H -0.012733 0.832627 0.144370 0.053 Uiso 1 1 calc R U . . .
C8A C -0.0174(2) 0.9234(2) 0.11356(19) 0.0545(11) Uani 1 1 d . . . . .
H8AA H -0.025160 0.905388 0.079125 0.065 Uiso 1 1 calc R U . . .
H8AB H -0.054193 0.933238 0.121306 0.065 Uiso 1 1 calc R U . . .
C9A C 0.01367(18) 0.9853(2) 0.11281(17) 0.0476(10) Uani 1 1 d . . . . .
C10A C -0.00885(19) 1.0239(3) 0.07029(18) 0.0520(11) Uani 1 1 d . . . . .
H10A H -0.039605 1.009212 0.044925 0.062 Uiso 1 1 calc R U . . .
C11A C 0.0144(2) 1.0829(3) 0.0662(2) 0.0607(13) Uani 1 1 d . . . . .
H11D H -0.000704 1.107997 0.037326 0.073 Uiso 1 1 calc R U . . .
C12A C 0.0583(2) 1.1069(3) 0.10196(19) 0.0595(13) Uani 1 1 d . . . . .
H12D H 0.073324 1.148083 0.099411 0.071 Uiso 1 1 calc R U . . .
C13A C 0.0795(2) 1.0659(2) 0.14279(17) 0.0495(11) Uani 1 1 d . . . . .
H13A H 0.110109 1.080918 0.168191 0.059 Uiso 1 1 calc R U . . .
C14A C 0.05930(16) 1.0050(2) 0.14891(15) 0.0415(10) Uani 1 1 d . . . . .
C15A C 0.14736(16) 0.98532(18) 0.21230(15) 0.0359(8) Uani 1 1 d . . . . .
H15C H 0.147787 1.021915 0.235230 0.043 Uiso 1 1 calc R U . . .
H15D H 0.165060 0.999148 0.184803 0.043 Uiso 1 1 calc R U . . .
C16A C 0.18182(16) 0.93136(18) 0.24125(15) 0.0365(8) Uani 1 1 d . . . . .
H16C H 0.220709 0.946519 0.254673 0.044 Uiso 1 1 calc R U . . .
H16E H 0.165729 0.919892 0.270279 0.044 Uiso 1 1 calc R U . . .
C17A C 0.18371(15) 0.87261(17) 0.20981(14) 0.0310(8) Uani 1 1 d . . . . .
H17E H 0.144868 0.860307 0.192983 0.037 Uiso 1 1 calc R U . . .
H17F H 0.204193 0.882533 0.183291 0.037 Uiso 1 1 calc R U . . .
C18A C 0.27215(16) 0.8284(2) 0.26342(15) 0.0375(8) Uani 1 1 d . . . . .
H18F H 0.292333 0.836464 0.236800 0.056 Uiso 1 1 calc R U . . .
H18G H 0.287845 0.790641 0.282590 0.056 Uiso 1 1 calc R U . . .
H18H H 0.276169 0.865211 0.286009 0.056 Uiso 1 1 calc R U . . .
C19A C 0.20397(17) 0.75794(19) 0.21058(15) 0.0396(9) Uani 1 1 d . . . . .
H19E H 0.164337 0.753544 0.193333 0.059 Uiso 1 1 calc R U . . .
H19F H 0.215236 0.721559 0.233064 0.059 Uiso 1 1 calc R U . . .
H19G H 0.227176 0.759322 0.185601 0.059 Uiso 1 1 calc R U . . .
O1D O 0.11895(11) 0.46822(12) 0.25909(9) 0.0334(6) Uani 1 1 d . . . . .
O2D O 0.07955(12) 0.71585(12) 0.13494(10) 0.0384(6) Uani 1 1 d . . . . .
O3D O 0.21035(14) 0.38888(14) 0.16604(12) 0.0499(8) Uani 1 1 d . . . . .
O4D O 0.18777(12) 0.64722(13) 0.05188(10) 0.0388(6) Uani 1 1 d . . . . .
O5D O 0.36540(15) 0.38635(14) 0.17079(11) 0.0519(8) Uani 1 1 d . . . . .
O6D O 0.34660(12) 0.64312(12) 0.05371(10) 0.0375(6) Uani 1 1 d . . . . .
O7D O 0.48727(15) 0.45548(16) 0.27007(13) 0.0585(9) Uani 1 1 d . . . . .
O8D O 0.47872(13) 0.71162(14) 0.15701(12) 0.0483(7) Uani 1 1 d . . . . .
O9D O 0.49641(14) 0.54471(15) 0.38838(12) 0.0508(7) Uani 1 1 d . . . . .
O10D O 0.49351(12) 0.80044(15) 0.28123(11) 0.0475(7) Uani 1 1 d . . . . .
O11D O 0.39486(13) 0.60276(13) 0.46659(12) 0.0465(7) Uani 1 1 d . . . . .
O12D O 0.37938(12) 0.85403(15) 0.35469(10) 0.0460(7) Uani 1 1 d . . . . .
O13D O 0.22985(11) 0.61273(11) 0.46524(9) 0.0314(5) Uani 1 1 d . . . . .
O14D O 0.21708(11) 0.85749(13) 0.35014(10) 0.0400(6) Uani 1 1 d . . . . .
O15D O 0.11743(10) 0.55688(12) 0.38364(9) 0.0305(5) Uani 1 1 d . . . . .
O16D O 0.10900(10) 0.79331(12) 0.26582(10) 0.0327(6) Uani 1 1 d . . . . .
N1D N 0.08950(13) 0.50670(14) 0.17797(11) 0.0328(7) Uani 1 1 d . . . . .
N2D N 0.07615(13) 0.60591(14) 0.12947(11) 0.0326(7) Uani 1 1 d . . . . .
N3D N 0.14940(15) 0.46532(15) 0.12567(12) 0.0374(7) Uani 1 1 d . . . . .
N4D N 0.13828(14) 0.56556(15) 0.07867(12) 0.0354(7) Uani 1 1 d . . . . .
N5D N 0.22282(15) 0.43904(16) 0.09438(13) 0.0424(8) Uani 1 1 d . . . . .
N6D N 0.21551(14) 0.54241(15) 0.05198(12) 0.0379(7) Uani 1 1 d . . . . .
N7D N 0.32309(15) 0.43808(16) 0.09788(13) 0.0426(8) Uani 1 1 d . . . . .
N8D N 0.31497(15) 0.53986(16) 0.05274(12) 0.0408(8) Uani 1 1 d . . . . .
N9D N 0.41263(16) 0.45663(17) 0.13120(13) 0.0461(9) Uani 1 1 d . . . . .
N10D N 0.40469(14) 0.56022(16) 0.08854(13) 0.0400(8) Uani 1 1 d . . . . .
N11D N 0.48795(16) 0.50289(18) 0.19337(14) 0.0471(9) Uani 1 1 d . . . . .
N12D N 0.48583(15) 0.60292(18) 0.14825(13) 0.0442(8) Uani 1 1 d . . . . .
N13D N 0.53813(15) 0.54658(18) 0.26382(13) 0.0455(8) Uani 1 1 d . U . . .
N14D N 0.53006(14) 0.64862(19) 0.22026(13) 0.0445(8) Uani 1 1 d . . . . .
N15D N 0.54383(13) 0.60463(18) 0.34076(12) 0.0411(8) Uani 1 1 d . . . . .
N16D N 0.54411(14) 0.7082(2) 0.29884(13) 0.0459(9) Uani 1 1 d . . . . .
N17D N 0.51416(14) 0.65163(16) 0.40299(12) 0.0379(7) Uani 1 1 d . . . . .
N18D N 0.51259(14) 0.75309(17) 0.35957(13) 0.0428(8) Uani 1 1 d . . . . .
N19D N 0.45012(13) 0.68769(15) 0.45351(12) 0.0360(7) Uani 1 1 d . . . . .
N20D N 0.44207(14) 0.78646(16) 0.40538(12) 0.0373(7) Uani 1 1 d . . . . .
N21D N 0.36707(13) 0.70744(14) 0.47065(11) 0.0326(7) Uani 1 1 d . . . . .
N22D N 0.36144(13) 0.80737(15) 0.42597(11) 0.0339(7) Uani 1 1 d . . . . .
N23D N 0.26776(13) 0.71338(14) 0.47120(11) 0.0312(6) Uani 1 1 d . . . . .
N24D N 0.26221(13) 0.81531(15) 0.42707(11) 0.0329(7) Uani 1 1 d . . . . .
N25D N 0.17511(13) 0.70306(14) 0.44917(11) 0.0300(6) Uani 1 1 d . . . . .
N26D N 0.17051(13) 0.80054(14) 0.40053(11) 0.0320(7) Uani 1 1 d . . . . .
N27D N 0.09210(13) 0.66202(14) 0.38909(11) 0.0308(6) Uani 1 1 d . . . . .
N28D N 0.08951(13) 0.75927(14) 0.34078(11) 0.0312(6) Uani 1 1 d . . . . .
N29D N 0.05780(12) 0.61029(14) 0.31847(11) 0.0296(6) Uani 1 1 d . . . . .
N30D N 0.05100(13) 0.70837(14) 0.27049(12) 0.0327(7) Uani 1 1 d . . . . .
N31D N 0.06025(13) 0.55485(14) 0.24011(11) 0.0312(7) Uani 1 1 d . . . . .
N32D N 0.04668(13) 0.65299(15) 0.19171(11) 0.0332(7) Uani 1 1 d . . . . .
C1D C 0.09221(15) 0.50561(17) 0.22852(14) 0.0307(8) Uani 1 1 d . . . . .
C2D C 0.03007(15) 0.58762(18) 0.19533(13) 0.0323(8) Uani 1 1 d . . . . .
H2D H -0.011552 0.583493 0.190957 0.039 Uiso 1 1 calc R U . . .
C3D C 0.06911(15) 0.66324(18) 0.15033(13) 0.0316(8) Uani 1 1 d . . . . .
C4D C 0.05083(16) 0.55441(18) 0.15206(13) 0.0326(8) Uani 1 1 d . . . . .
H4D H 0.018941 0.534619 0.127195 0.039 Uiso 1 1 calc R U . . .
C5D C 0.10416(17) 0.45223(17) 0.15113(14) 0.0354(8) Uani 1 1 d . . . . .
H5DA H 0.070487 0.438247 0.125884 0.043 Uiso 1 1 calc R U . . .
H5DB H 0.115713 0.416872 0.175220 0.043 Uiso 1 1 calc R U . . .
C6D C 0.08801(17) 0.60108(19) 0.07984(14) 0.0357(8) Uani 1 1 d . . . . .
H6DA H 0.055637 0.580508 0.056870 0.043 Uiso 1 1 calc R U . . .
H6DB H 0.091771 0.644482 0.066936 0.043 Uiso 1 1 calc R U . . .
C7D C 0.13782(18) 0.49673(18) 0.07658(14) 0.0363(8) Uani 1 1 d . . . . .
H7D H 0.102623 0.480215 0.053937 0.044 Uiso 1 1 calc R U . . .
C8D C 0.19581(18) 0.42636(19) 0.13210(15) 0.0406(9) Uani 1 1 d . . . . .
C9D C 0.18138(17) 0.59099(18) 0.05992(13) 0.0353(8) Uani 1 1 d . . . . .
C10D C 0.19052(18) 0.48076(18) 0.05606(15) 0.0397(9) Uani 1 1 d . . . . .
H10D H 0.180006 0.459011 0.022622 0.048 Uiso 1 1 calc R U . . .
C11D C 0.2702(2) 0.40238(19) 0.08696(17) 0.0462(10) Uani 1 1 d . . . . .
H11A H 0.262467 0.387501 0.051606 0.055 Uiso 1 1 calc R U . . .
H11B H 0.274404 0.364372 0.108926 0.055 Uiso 1 1 calc R U . . .
C12D C 0.25836(18) 0.5509(2) 0.02398(14) 0.0399(9) Uani 1 1 d . . . . .
H12A H 0.255904 0.594819 0.010631 0.048 Uiso 1 1 calc R U . . .
H12B H 0.250659 0.521522 -0.005164 0.048 Uiso 1 1 calc R U . . .
C13D C 0.34042(19) 0.4776(2) 0.06001(16) 0.0433(10) Uani 1 1 d . . . . .
H13D H 0.335972 0.454496 0.027303 0.052 Uiso 1 1 calc R U . . .
C14D C 0.36627(19) 0.42361(19) 0.13647(16) 0.0430(10) Uani 1 1 d . . . . .
C15D C 0.35415(17) 0.5871(2) 0.06394(14) 0.0366(9) Uani 1 1 d . . . . .
C16D C 0.40224(19) 0.49178(19) 0.08329(16) 0.0421(9) Uani 1 1 d . . . . .
H16D H 0.427100 0.476382 0.061249 0.050 Uiso 1 1 calc R U . . .
C17D C 0.4678(2) 0.4477(2) 0.16218(17) 0.0499(11) Uani 1 1 d . . . . .
H17A H 0.494208 0.438516 0.140388 0.060 Uiso 1 1 calc R U . . .
H17B H 0.467440 0.410361 0.184211 0.060 Uiso 1 1 calc R U . . .
C18D C 0.45637(18) 0.5962(2) 0.09587(16) 0.0446(10) Uani 1 1 d . . . . .
H18A H 0.447685 0.639155 0.081238 0.054 Uiso 1 1 calc R U . . .
H18B H 0.481668 0.575152 0.077190 0.054 Uiso 1 1 calc R U . . .
C19D C 0.52004(17) 0.5525(2) 0.17595(17) 0.0445(10) Uani 1 1 d . . . . .
H19D H 0.546478 0.534458 0.156405 0.053 Uiso 1 1 calc R U . . .
C20D C 0.5031(2) 0.4976(2) 0.24549(16) 0.0480(11) Uani 1 1 d . U . . .
C21D C 0.49605(17) 0.6603(2) 0.17313(16) 0.0422(10) Uani 1 1 d . . . . .
C22D C 0.55198(17) 0.5847(2) 0.22464(16) 0.0454(10) Uani 1 1 d . . . . .
H22D H 0.593417 0.584573 0.226841 0.054 Uiso 1 1 calc R U . . .
C23D C 0.5647(2) 0.5527(2) 0.31603(16) 0.0511(11) Uani 1 1 d . . . . .
H23A H 0.605593 0.558526 0.319290 0.061 Uiso 1 1 calc R U . . .
H23B H 0.559312 0.512661 0.333452 0.061 Uiso 1 1 calc R U . . .
C24D C 0.55906(18) 0.7004(2) 0.25016(17) 0.0475(10) Uani 1 1 d . . . . .
H24A H 0.550475 0.740413 0.230801 0.057 Uiso 1 1 calc R U . . .
H24B H 0.600069 0.693049 0.256035 0.057 Uiso 1 1 calc R U . . .
C25D C 0.56734(17) 0.6673(2) 0.34205(17) 0.0464(10) Uani 1 1 d . . . . .
H25D H 0.609331 0.665920 0.349091 0.056 Uiso 1 1 calc R U . . .
C26D C 0.51621(17) 0.5953(2) 0.37857(16) 0.0444(10) Uani 1 1 d . . . . .
C27D C 0.51480(16) 0.7577(2) 0.31010(16) 0.0400(9) Uani 1 1 d . . . . .
C28D C 0.54648(16) 0.7010(2) 0.38534(16) 0.0434(10) Uani 1 1 d . . . . .
H28D H 0.578357 0.716401 0.412565 0.052 Uiso 1 1 calc R U . . .
C29D C 0.50029(17) 0.6534(2) 0.45202(15) 0.0423(9) Uani 1 1 d . . . . .
H29A H 0.496208 0.609190 0.463149 0.051 Uiso 1 1 calc R U . . .
H29B H 0.532080 0.672925 0.476432 0.051 Uiso 1 1 calc R U . . .
C30D C 0.49091(18) 0.8039(2) 0.38601(17) 0.0443(10) Uani 1 1 d . . . . .
H30A H 0.480734 0.840430 0.362796 0.053 Uiso 1 1 calc R U . . .
H30B H 0.521211 0.818170 0.414506 0.053 Uiso 1 1 calc R U . . .
C31D C 0.44805(16) 0.75705(19) 0.45469(14) 0.0359(8) Uani 1 1 d . . . . .
H31D H 0.480296 0.775344 0.480064 0.043 Uiso 1 1 calc R U . . .
C32D C 0.40344(16) 0.66088(19) 0.46377(14) 0.0347(8) Uani 1 1 d . . . . .
C33D C 0.39316(17) 0.81896(19) 0.39144(14) 0.0373(9) Uani 1 1 d . . . . .
C34D C 0.39133(15) 0.77032(18) 0.46837(14) 0.0337(8) Uani 1 1 d . . . . .
H34D H 0.395968 0.793881 0.500913 0.040 Uiso 1 1 calc R U . . .
C35D C 0.32417(16) 0.69657(18) 0.49883(14) 0.0341(8) Uani 1 1 d . . . . .
H35A H 0.333475 0.721761 0.530303 0.041 Uiso 1 1 calc R U . . .
H35B H 0.324639 0.651092 0.508299 0.041 Uiso 1 1 calc R U . . .
C36D C 0.31537(17) 0.84872(18) 0.43056(15) 0.0371(8) Uani 1 1 d . . . . .
H36A H 0.310218 0.881317 0.403706 0.045 Uiso 1 1 calc R U . . .
H36B H 0.325469 0.871012 0.463352 0.045 Uiso 1 1 calc R U . . .
C37D C 0.24794(15) 0.77842(17) 0.46735(13) 0.0300(7) Uani 1 1 d . . . . .
H37D H 0.258875 0.801020 0.500402 0.036 Uiso 1 1 calc R U . . .
C38D C 0.22498(15) 0.67021(17) 0.46177(12) 0.0287(7) Uani 1 1 d . . . . .
C39D C 0.21698(16) 0.82682(17) 0.38909(13) 0.0323(8) Uani 1 1 d . . . . .
C40D C 0.18305(15) 0.77106(17) 0.44998(13) 0.0317(8) Uani 1 1 d . . . . .
H40D H 0.162977 0.792516 0.473559 0.038 Uiso 1 1 calc R U . . .
C41D C 0.12072(15) 0.67196(18) 0.44181(13) 0.0304(7) Uani 1 1 d . . . . .
H41A H 0.096132 0.697897 0.458216 0.036 Uiso 1 1 calc R U . . .
H41B H 0.125927 0.630173 0.458958 0.036 Uiso 1 1 calc R U . . .
C42D C 0.11437(15) 0.81247(17) 0.37157(14) 0.0317(8) Uani 1 1 d . . . . .
H42A H 0.115249 0.849647 0.349485 0.038 Uiso 1 1 calc R U . . .
H42B H 0.090143 0.823560 0.394913 0.038 Uiso 1 1 calc R U . . .
C43D C 0.05798(15) 0.70916(18) 0.35826(14) 0.0315(8) Uani 1 1 d . . . . .
H43D H 0.028376 0.726510 0.374602 0.038 Uiso 1 1 calc R U . . .
C44D C 0.09239(14) 0.60463(17) 0.36601(13) 0.0288(7) Uani 1 1 d . . . . .
C45D C 0.08595(14) 0.75768(17) 0.29009(14) 0.0297(7) Uani 1 1 d . . . . .
C46D C 0.03218(15) 0.67206(17) 0.30931(13) 0.0310(8) Uani 1 1 d . . . . .
H46D H -0.009745 0.669792 0.302866 0.037 Uiso 1 1 calc R U . . .
C47D C 0.04007(16) 0.55555(18) 0.28681(14) 0.0322(8) Uani 1 1 d . . . . .
H47A H -0.001525 0.554103 0.278103 0.039 Uiso 1 1 calc R U . . .
H47B H 0.053580 0.516644 0.306258 0.039 Uiso 1 1 calc R U . . .
C48D C 0.02479(17) 0.70399(19) 0.21692(14) 0.0370(8) Uani 1 1 d . . . . .
H48A H -0.016177 0.697781 0.212865 0.044 Uiso 1 1 calc R U . . .
H48B H 0.030436 0.744699 0.200510 0.044 Uiso 1 1 calc R U . . .
N1B N 0.21508(14) 0.48678(16) 0.57441(12) 0.0391(7) Uani 1 1 d . . . . .
N2B N 0.22315(13) 0.49437(15) 0.41683(11) 0.0346(7) Uani 1 1 d . . . . .
H2B H 0.200337 0.534166 0.414904 0.042 Uiso 1 1 calc R U . . .
C1B C 0.19105(17) 0.54987(19) 0.57312(14) 0.0356(8) Uani 1 1 d . . . . .
C2B C 0.13309(18) 0.5600(2) 0.56351(14) 0.0397(9) Uani 1 1 d . . . . .
H2BA H 0.108066 0.524836 0.557484 0.048 Uiso 1 1 calc R U . . .
C3B C 0.11220(19) 0.6205(2) 0.56275(15) 0.0437(10) Uani 1 1 d . . . . .
H3B H 0.072742 0.627134 0.556468 0.052 Uiso 1 1 calc R U . . .
C4B C 0.1488(2) 0.6728(2) 0.57120(14) 0.0478(11) Uani 1 1 d . . . . .
H4B H 0.134412 0.714815 0.570624 0.057 Uiso 1 1 calc R U . . .
C5B C 0.2055(2) 0.6626(2) 0.58026(14) 0.0427(10) Uani 1 1 d . . . . .
H5B H 0.230241 0.698112 0.585972 0.051 Uiso 1 1 calc R U . . .
C6B C 0.22794(18) 0.6018(2) 0.58135(14) 0.0381(9) Uani 1 1 d . . . . .
C7B C 0.28922(18) 0.5893(2) 0.59268(16) 0.0436(10) Uani 1 1 d . . . . .
H7BA H 0.309516 0.629366 0.589887 0.052 Uiso 1 1 calc R U . . .
H7BB H 0.297784 0.558882 0.567703 0.052 Uiso 1 1 calc R U . . .
C8B C 0.30962(19) 0.5618(2) 0.64571(17) 0.0510(11) Uani 1 1 d . . . . .
H8BA H 0.350536 0.553977 0.651264 0.061 Uiso 1 1 calc R U . . .
H8BB H 0.304258 0.594709 0.670178 0.061 Uiso 1 1 calc R U . . .
C9B C 0.28186(18) 0.5006(2) 0.65795(16) 0.0474(11) Uani 1 1 d . . . . .
C10B C 0.3011(2) 0.4779(3) 0.70722(19) 0.0630(15) Uani 1 1 d . . . . .
H10B H 0.327983 0.502562 0.730073 0.076 Uiso 1 1 calc R U . . .
C11B C 0.2836(2) 0.4229(4) 0.7238(2) 0.0765(19) Uani 1 1 d . . . . .
H11E H 0.297149 0.409515 0.757682 0.092 Uiso 1 1 calc R U . . .
C12B C 0.2447(3) 0.3857(3) 0.6898(2) 0.0707(18) Uani 1 1 d . . . . .
H12E H 0.232926 0.345840 0.700135 0.085 Uiso 1 1 calc R U . . .
C13B C 0.2238(2) 0.4070(2) 0.64159(19) 0.0565(12) Uani 1 1 d . . . . .
H13B H 0.197332 0.381611 0.618933 0.068 Uiso 1 1 calc R U . . .
C14B C 0.2406(2) 0.4653(2) 0.62522(16) 0.0478(11) Uani 1 1 d . . . . .
C15B C 0.1840(2) 0.4410(2) 0.53989(18) 0.0467(10) Uani 1 1 d . . . . .
H15E H 0.146734 0.434445 0.547724 0.056 Uiso 1 1 calc R U . . .
H15F H 0.204189 0.399808 0.544645 0.056 Uiso 1 1 calc R U . . .
C16B C 0.17567(17) 0.46151(19) 0.48478(16) 0.0394(9) Uani 1 1 d . . . . .
H16F H 0.151827 0.429810 0.462979 0.047 Uiso 1 1 calc R U . . .
H16G H 0.155711 0.502814 0.480020 0.047 Uiso 1 1 calc R U . . .
C17B C 0.23061(16) 0.46791(18) 0.46884(14) 0.0346(8) Uani 1 1 d . . . . .
H17G H 0.255973 0.496108 0.492848 0.042 Uiso 1 1 calc R U . . .
H17H H 0.248681 0.425606 0.470204 0.042 Uiso 1 1 calc R U . . .
C18B C 0.19323(19) 0.4503(2) 0.37714(16) 0.0465(10) Uani 1 1 d . . . . .
H18I H 0.216006 0.411960 0.376806 0.070 Uiso 1 1 calc R U . . .
H18J H 0.186985 0.471285 0.344262 0.070 Uiso 1 1 calc R U . . .
H18K H 0.156954 0.438420 0.384173 0.070 Uiso 1 1 calc R U . . .
C19B C 0.27956(17) 0.5118(2) 0.40680(15) 0.0397(9) Uani 1 1 d . . . . .
H19H H 0.299588 0.539904 0.433588 0.060 Uiso 1 1 calc R U . . .
H19I H 0.274042 0.533676 0.374316 0.060 Uiso 1 1 calc R U . . .
H19J H 0.301689 0.473081 0.405986 0.060 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 14 -2 0.0879
-2 -14 2 0.0699
15 -2 0 0.0261
-15 2 0 0.0231
4 -13 0 0.0710
-4 13 0 0.0670
-5 -5 17 0.1458
0 -14 -2 0.0861
0 14 2 0.0741
3 5 -16 0.1730
-3 -5 16 0.1450
1 -3 -17 0.1649
-2 -6 -15 0.1474
-2 6 16 0.1270
2 -6 -16 0.1560
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
C1C N1C C15C 117.7(3) . . ?
C14C N1C C1C 108.5(3) . . ?
C14C N1C C15C 117.1(3) . . ?
C17C N2C H2C 109.0 . . ?
C17C N2C C19C 110.2(5) . . ?
C18C N2C H2C 109.0 . . ?
C18C N2C C17C 112.7(5) . . ?
C18C N2C C19C 106.9(5) . . ?
C19C N2C H2C 109.0 . . ?
C2C C1C N1C 121.1(3) . . ?
C2C C1C C6C 119.7(3) . . ?
C6C C1C N1C 118.9(3) . . ?
C1C C2C H2CA 119.6 . . ?
C3C C2C C1C 120.7(4) . . ?
C3C C2C H2CA 119.6 . . ?
C2C C3C H3C 119.6 . . ?
C2C C3C C4C 120.8(4) . . ?
C4C C3C H3C 119.6 . . ?
C3C C4C H4C 120.7 . . ?
C3C C4C C5C 118.6(3) . . ?
C5C C4C H4C 120.7 . . ?
C4C C5C H5C 119.2 . . ?
C6C C5C C4C 121.7(3) . . ?
C6C C5C H5C 119.2 . . ?
C1C C6C C7C 123.2(4) . . ?
C5C C6C C1C 118.4(3) . . ?
C5C C6C C7C 118.4(4) . . ?
C6C C7C H7CA 107.7 . . ?
C6C C7C H7CB 107.7 . . ?
C6C C7C C8C 118.3(4) . . ?
H7CA C7C H7CB 107.1 . . ?
C8C C7C H7CA 107.7 . . ?
C8C C7C H7CB 107.7 . . ?
C7C C8C H8CA 108.6 . . ?
C7C C8C H8CB 108.6 . . ?
H8CA C8C H8CB 107.6 . . ?
C9C C8C C7C 114.7(4) . . ?
C9C C8C H8CA 108.6 . . ?
C9C C8C H8CB 108.6 . . ?
C10C C9C C8C 125.6(5) . . ?
C10C C9C C14C 119.0(4) . . ?
C14C C9C C8C 115.3(4) . . ?
C9C C10C H10C 119.7 . . ?
C9C C10C C11C 120.6(5) . . ?
C11C C10C H10C 119.7 . . ?
C10C C11C H11C 119.8 . . ?
C12C C11C C10C 120.4(4) . . ?
C12C C11C H11C 119.8 . . ?
C11C C12C H12C 119.9 . . ?
C11C C12C C13C 120.3(4) . . ?
C13C C12C H12C 119.9 . . ?
C12C C13C H13C 119.7 . . ?
C12C C13C C14C 120.6(4) . . ?
C14C C13C H13C 119.7 . . ?
C9C C14C N1C 116.9(4) . . ?
C13C C14C N1C 123.8(4) . . ?
C13C C14C C9C 119.0(4) . . ?
N1C C15C H15A 109.5 . . ?
N1C C15C H15B 109.5 . . ?
N1C C15C C16C 110.8(4) . . ?
H15A C15C H15B 108.1 . . ?
C16C C15C H15A 109.5 . . ?
C16C C15C H15B 109.5 . . ?
C15C C16C H16A 109.6 . . ?
C15C C16C H16B 109.6 . . ?
H16A C16C H16B 108.1 . . ?
C17C C16C C15C 110.3(5) . . ?
C17C C16C H16A 109.6 . . ?
C17C C16C H16B 109.6 . . ?
N2C C17C H17C 108.7 . . ?
N2C C17C H17D 108.7 . . ?
C16C C17C N2C 114.2(5) . . ?
C16C C17C H17C 108.7 . . ?
C16C C17C H17D 108.7 . . ?
H17C C17C H17D 107.6 . . ?
N2C C18C H18C 109.5 . . ?
N2C C18C H18D 109.5 . . ?
N2C C18C H18E 109.5 . . ?
H18C C18C H18D 109.5 . . ?
H18C C18C H18E 109.5 . . ?
H18D C18C H18E 109.5 . . ?
N2C C19C H19A 109.5 . . ?
N2C C19C H19B 109.5 . . ?
N2C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C1A N1A C14A 118.7(3) . . ?
C1A N1A C15A 116.8(3) . . ?
C14A N1A C15A 115.8(3) . . ?
C17A N2A H2A 107.0 . . ?
C18A N2A H2A 107.0 . . ?
C18A N2A C17A 113.9(3) . . ?
C18A N2A C19A 110.6(3) . . ?
C19A N2A H2A 107.0 . . ?
C19A N2A C17A 111.0(3) . . ?
C2A C1A N1A 121.7(4) . . ?
C2A C1A C6A 121.8(4) . . ?
C6A C1A N1A 116.5(4) . . ?
C1A C2A H2AA 121.0 . . ?
C1A C2A C3A 117.9(5) . . ?
C3A C2A H2AA 121.0 . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A C2A 119.6(5) . . ?
C4A C3A H3A 120.2 . . ?
C3A C4A H4A 119.0 . . ?
C3A C4A C5A 121.9(5) . . ?
C5A C4A H4A 119.0 . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A C4A 120.5(5) . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A C7A 119.7(4) . . ?
C5A C6A C1A 118.2(5) . . ?
C5A C6A C7A 122.1(5) . . ?
C6A C7A H7AA 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A C6A 111.6(3) . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C7A C8A H8AA 107.8 . . ?
C7A C8A H8AB 107.8 . . ?
H8AA C8A H8AB 107.1 . . ?
C9A C8A C7A 118.1(4) . . ?
C9A C8A H8AA 107.8 . . ?
C9A C8A H8AB 107.8 . . ?
C10A C9A C8A 113.6(4) . . ?
C14A C9A C8A 125.4(4) . . ?
C14A C9A C10A 121.0(5) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.3(5) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11D 118.6 . . ?
C12A C11A C10A 122.9(5) . . ?
C12A C11A H11D 118.6 . . ?
C11A C12A H12D 122.4 . . ?
C11A C12A C13A 115.2(5) . . ?
C13A C12A H12D 122.4 . . ?
C12A C13A H13A 117.4 . . ?
C14A C13A C12A 125.3(5) . . ?
C14A C13A H13A 117.4 . . ?
C9A C14A N1A 125.3(4) . . ?
C9A C14A C13A 116.3(4) . . ?
C13A C14A N1A 118.4(4) . . ?
N1A C15A H15C 109.1 . . ?
N1A C15A H15D 109.1 . . ?
N1A C15A C16A 112.7(3) . . ?
H15C C15A H15D 107.8 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C15A C16A H16C 108.9 . . ?
C15A C16A H16E 108.9 . . ?
H16C C16A H16E 107.7 . . ?
C17A C16A C15A 113.6(3) . . ?
C17A C16A H16C 108.9 . . ?
C17A C16A H16E 108.9 . . ?
N2A C17A C16A 112.5(3) . . ?
N2A C17A H17E 109.1 . . ?
N2A C17A H17F 109.1 . . ?
C16A C17A H17E 109.1 . . ?
C16A C17A H17F 109.1 . . ?
H17E C17A H17F 107.8 . . ?
N2A C18A H18F 109.5 . . ?
N2A C18A H18G 109.5 . . ?
N2A C18A H18H 109.5 . . ?
H18F C18A H18G 109.5 . . ?
H18F C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
N2A C19A H19E 109.5 . . ?
N2A C19A H19F 109.5 . . ?
N2A C19A H19G 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H19E C19A H19G 109.5 . . ?
H19F C19A H19G 109.5 . . ?
C1D N1D C4D 112.4(3) . . ?
C1D N1D C5D 122.4(3) . . ?
C5D N1D C4D 120.7(3) . . ?
C3D N2D C4D 112.2(3) . . ?
C3D N2D C6D 121.5(3) . . ?
C6D N2D C4D 122.5(3) . . ?
C5D N3D C7D 120.7(3) . . ?
C8D N3D C5D 121.2(3) . . ?
C8D N3D C7D 111.6(3) . . ?
C6D N4D C7D 121.2(3) . . ?
C9D N4D C6D 122.2(3) . . ?
C9D N4D C7D 111.9(3) . . ?
C8D N5D C10D 112.5(3) . . ?
C8D N5D C11D 122.7(3) . . ?
C11D N5D C10D 123.0(3) . . ?
C9D N6D C10D 112.0(3) . . ?
C9D N6D C12D 122.3(3) . . ?
C12D N6D C10D 121.4(3) . . ?
C13D N7D C11D 122.1(4) . . ?
C14D N7D C11D 122.8(4) . . ?
C14D N7D C13D 112.3(4) . . ?
C13D N8D C12D 123.3(4) . . ?
C15D N8D C12D 122.7(3) . . ?
C15D N8D C13D 111.8(3) . . ?
C14D N9D C16D 111.6(4) . . ?
C14D N9D C17D 124.4(4) . . ?
C17D N9D C16D 122.7(4) . . ?
C15D N10D C16D 110.3(4) . . ?
C15D N10D C18D 120.5(3) . . ?
C16D N10D C18D 123.4(3) . . ?
C19D N11D C17D 121.2(4) . . ?
C20D N11D C17D 120.6(4) . . ?
C20D N11D C19D 110.8(4) . . ?
C19D N12D C18D 122.6(4) . . ?
C21D N12D C18D 124.2(4) . . ?
C21D N12D C19D 111.4(4) . . ?
C20D N13D C22D 112.6(4) . . ?
C20D N13D C23D 122.6(4) . . ?
C23D N13D C22D 124.1(4) . . ?
C21D N14D C22D 112.1(4) . . ?
C21D N14D C24D 120.2(4) . . ?
C22D N14D C24D 122.0(4) . . ?
C25D N15D C23D 121.8(4) . . ?
C26D N15D C23D 122.2(4) . . ?
C26D N15D C25D 112.1(4) . . ?
C24D N16D C25D 122.2(4) . . ?
C27D N16D C24D 123.5(4) . . ?
C27D N16D C25D 113.7(4) . . ?
C26D N17D C28D 112.1(3) . . ?
C26D N17D C29D 120.9(3) . . ?
C28D N17D C29D 123.0(3) . . ?
C27D N18D C28D 112.6(4) . . ?
C27D N18D C30D 122.5(4) . . ?
C28D N18D C30D 123.1(3) . . ?
C29D N19D C31D 122.6(3) . . ?
C32D N19D C29D 124.2(3) . . ?
C32D N19D C31D 112.1(3) . . ?
C31D N20D C30D 121.5(3) . . ?
C33D N20D C30D 120.9(3) . . ?
C33D N20D C31D 111.8(3) . . ?
C32D N21D C34D 111.2(3) . . ?
C32D N21D C35D 122.1(3) . . ?
C35D N21D C34D 121.0(3) . . ?
C33D N22D C34D 112.5(3) . . ?
C33D N22D C36D 121.6(3) . . ?
C34D N22D C36D 121.0(3) . . ?
C37D N23D C35D 121.9(3) . . ?
C38D N23D C35D 122.1(3) . . ?
C38D N23D C37D 112.7(3) . . ?
C37D N24D C36D 124.8(3) . . ?
C39D N24D C36D 121.6(3) . . ?
C39D N24D C37D 112.4(3) . . ?
C38D N25D C40D 112.7(3) . . ?
C38D N25D C41D 122.6(3) . . ?
C40D N25D C41D 124.3(3) . . ?
C39D N26D C40D 112.0(3) . . ?
C39D N26D C42D 122.9(3) . . ?
C42D N26D C40D 123.9(3) . . ?
C43D N27D C41D 124.1(3) . . ?
C44D N27D C41D 121.9(3) . . ?
C44D N27D C43D 113.8(3) . . ?
C42D N28D C43D 123.8(3) . . ?
C45D N28D C42D 121.9(3) . . ?
C45D N28D C43D 113.5(3) . . ?
C44D N29D C46D 112.9(3) . . ?
C44D N29D C47D 121.9(3) . . ?
C46D N29D C47D 123.8(3) . . ?
C45D N30D C46D 112.5(3) . . ?
C45D N30D C48D 122.1(3) . . ?
C48D N30D C46D 123.6(3) . . ?
C1D N31D C2D 111.8(3) . . ?
C1D N31D C47D 121.8(3) . . ?
C2D N31D C47D 121.3(3) . . ?
C3D N32D C2D 112.0(3) . . ?
C3D N32D C48D 122.2(3) . . ?
C48D N32D C2D 122.4(3) . . ?
O1D C1D N1D 126.6(4) . . ?
O1D C1D N31D 124.8(3) . . ?
N1D C1D N31D 108.6(3) . . ?
N31D C2D H2D 111.6 . . ?
N31D C2D C4D 103.6(3) . . ?
N32D C2D N31D 114.4(3) . . ?
N32D C2D H2D 111.6 . . ?
N32D C2D C4D 103.4(3) . . ?
C4D C2D H2D 111.6 . . ?
O2D C3D N2D 126.8(3) . . ?
O2D C3D N32D 124.9(4) . . ?
N2D C3D N32D 108.4(3) . . ?
N1D C4D N2D 115.5(3) . . ?
N1D C4D C2D 103.3(3) . . ?
N1D C4D H4D 111.4 . . ?
N2D C4D C2D 103.3(3) . . ?
N2D C4D H4D 111.4 . . ?
C2D C4D H4D 111.4 . . ?
N1D C5D N3D 113.1(3) . . ?
N1D C5D H5DA 109.0 . . ?
N1D C5D H5DB 109.0 . . ?
N3D C5D H5DA 109.0 . . ?
N3D C5D H5DB 109.0 . . ?
H5DA C5D H5DB 107.8 . . ?
N2D C6D H6DA 108.7 . . ?
N2D C6D H6DB 108.7 . . ?
N4D C6D N2D 114.1(3) . . ?
N4D C6D H6DA 108.7 . . ?
N4D C6D H6DB 108.7 . . ?
H6DA C6D H6DB 107.6 . . ?
N3D C7D H7D 111.7 . . ?
N3D C7D C10D 103.2(3) . . ?
N4D C7D N3D 114.7(3) . . ?
N4D C7D H7D 111.7 . . ?
N4D C7D C10D 103.3(3) . . ?
C10D C7D H7D 111.7 . . ?
O3D C8D N3D 125.3(4) . . ?
O3D C8D N5D 126.6(4) . . ?
N5D C8D N3D 108.1(3) . . ?
O4D C9D N4D 125.7(4) . . ?
O4D C9D N6D 126.1(4) . . ?
N6D C9D N4D 108.3(3) . . ?
N5D C10D C7D 103.4(3) . . ?
N5D C10D H10D 111.4 . . ?
N6D C10D N5D 115.2(3) . . ?
N6D C10D C7D 103.4(3) . . ?
N6D C10D H10D 111.4 . . ?
C7D C10D H10D 111.4 . . ?
N5D C11D N7D 113.3(3) . . ?
N5D C11D H11A 108.9 . . ?
N5D C11D H11B 108.9 . . ?
N7D C11D H11A 108.9 . . ?
N7D C11D H11B 108.9 . . ?
H11A C11D H11B 107.7 . . ?
N6D C12D N8D 114.4(3) . . ?
N6D C12D H12A 108.7 . . ?
N6D C12D H12B 108.7 . . ?
N8D C12D H12A 108.7 . . ?
N8D C12D H12B 108.7 . . ?
H12A C12D H12B 107.6 . . ?
N7D C13D H13D 111.3 . . ?
N7D C13D C16D 103.5(3) . . ?
N8D C13D N7D 115.4(3) . . ?
N8D C13D H13D 111.3 . . ?
N8D C13D C16D 103.6(3) . . ?
C16D C13D H13D 111.3 . . ?
O5D C14D N7D 126.6(4) . . ?
O5D C14D N9D 124.4(4) . . ?
N7D C14D N9D 109.0(4) . . ?
O6D C15D N8D 126.3(4) . . ?
O6D C15D N10D 125.4(4) . . ?
N8D C15D N10D 108.3(3) . . ?
N9D C16D C13D 103.1(3) . . ?
N9D C16D H16D 111.4 . . ?
N10D C16D N9D 114.7(3) . . ?
N10D C16D C13D 104.4(3) . . ?
N10D C16D H16D 111.4 . . ?
C13D C16D H16D 111.4 . . ?
N9D C17D N11D 112.9(3) . . ?
N9D C17D H17A 109.0 . . ?
N9D C17D H17B 109.0 . . ?
N11D C17D H17A 109.0 . . ?
N11D C17D H17B 109.0 . . ?
H17A C17D H17B 107.8 . . ?
N10D C18D N12D 114.1(3) . . ?
N10D C18D H18A 108.7 . . ?
N10D C18D H18B 108.7 . . ?
N12D C18D H18A 108.7 . . ?
N12D C18D H18B 108.7 . . ?
H18A C18D H18B 107.6 . . ?
N11D C19D N12D 114.0(3) . . ?
N11D C19D H19D 111.4 . . ?
N11D C19D C22D 103.9(3) . . ?
N12D C19D H19D 111.4 . . ?
N12D C19D C22D 104.3(4) . . ?
C22D C19D H19D 111.4 . . ?
O7D C20D N11D 125.0(5) . . ?
O7D C20D N13D 126.7(4) . . ?
N13D C20D N11D 108.3(4) . . ?
O8D C21D N12D 126.5(4) . . ?
O8D C21D N14D 125.8(4) . . ?
N12D C21D N14D 107.7(4) . . ?
N13D C22D N14D 115.9(3) . . ?
N13D C22D C19D 103.7(4) . . ?
N13D C22D H22D 111.1 . . ?
N14D C22D C19D 103.5(3) . . ?
N14D C22D H22D 111.1 . . ?
C19D C22D H22D 111.1 . . ?
N13D C23D N15D 114.0(3) . . ?
N13D C23D H23A 108.8 . . ?
N13D C23D H23B 108.8 . . ?
N15D C23D H23A 108.8 . . ?
N15D C23D H23B 108.8 . . ?
H23A C23D H23B 107.7 . . ?
N14D C24D N16D 113.9(3) . . ?
N14D C24D H24A 108.8 . . ?
N14D C24D H24B 108.8 . . ?
N16D C24D H24A 108.8 . . ?
N16D C24D H24B 108.8 . . ?
H24A C24D H24B 107.7 . . ?
N15D C25D N16D 116.1(4) . . ?
N15D C25D H25D 111.4 . . ?
N15D C25D C28D 103.8(3) . . ?
N16D C25D H25D 111.4 . . ?
N16D C25D C28D 102.0(3) . . ?
C28D C25D H25D 111.4 . . ?
O9D C26D N15D 125.2(4) . . ?
O9D C26D N17D 126.0(4) . . ?
N17D C26D N15D 108.8(4) . . ?
O10D C27D N16D 126.3(4) . . ?
O10D C27D N18D 125.3(4) . . ?
N16D C27D N18D 108.4(4) . . ?
N17D C28D N18D 114.0(3) . . ?
N17D C28D C25D 102.8(4) . . ?
N17D C28D H28D 112.1 . . ?
N18D C28D C25D 103.0(3) . . ?
N18D C28D H28D 112.1 . . ?
C25D C28D H28D 112.1 . . ?
N17D C29D H29A 108.6 . . ?
N17D C29D H29B 108.6 . . ?
N19D C29D N17D 114.8(3) . . ?
N19D C29D H29A 108.6 . . ?
N19D C29D H29B 108.6 . . ?
H29A C29D H29B 107.6 . . ?
N18D C30D N20D 114.5(3) . . ?
N18D C30D H30A 108.6 . . ?
N18D C30D H30B 108.6 . . ?
N20D C30D H30A 108.6 . . ?
N20D C30D H30B 108.6 . . ?
H30A C30D H30B 107.6 . . ?
N19D C31D H31D 111.9 . . ?
N19D C31D C34D 103.0(3) . . ?
N20D C31D N19D 113.6(3) . . ?
N20D C31D H31D 111.9 . . ?
N20D C31D C34D 103.8(3) . . ?
C34D C31D H31D 111.9 . . ?
O11D C32D N19D 125.6(4) . . ?
O11D C32D N21D 124.9(4) . . ?
N19D C32D N21D 109.5(3) . . ?
O12D C33D N20D 126.4(4) . . ?
O12D C33D N22D 125.1(4) . . ?
N20D C33D N22D 108.5(3) . . ?
N21D C34D C31D 104.1(3) . . ?
N21D C34D H34D 112.2 . . ?
N22D C34D N21D 112.7(3) . . ?
N22D C34D C31D 102.9(3) . . ?
N22D C34D H34D 112.2 . . ?
C31D C34D H34D 112.2 . . ?
N21D C35D N23D 113.6(3) . . ?
N21D C35D H35A 108.9 . . ?
N21D C35D H35B 108.9 . . ?
N23D C35D H35A 108.9 . . ?
N23D C35D H35B 108.9 . . ?
H35A C35D H35B 107.7 . . ?
N22D C36D N24D 113.7(3) . . ?
N22D C36D H36A 108.8 . . ?
N22D C36D H36B 108.8 . . ?
N24D C36D H36A 108.8 . . ?
N24D C36D H36B 108.8 . . ?
H36A C36D H36B 107.7 . . ?
N23D C37D N24D 115.3(3) . . ?
N23D C37D H37D 111.5 . . ?
N23D C37D C40D 103.2(3) . . ?
N24D C37D H37D 111.5 . . ?
N24D C37D C40D 103.0(3) . . ?
C40D C37D H37D 111.5 . . ?
O13D C38D N23D 126.1(3) . . ?
O13D C38D N25D 125.8(3) . . ?
N23D C38D N25D 108.1(3) . . ?
O14D C39D N24D 125.9(3) . . ?
O14D C39D N26D 124.7(3) . . ?
N24D C39D N26D 109.3(3) . . ?
N25D C40D N26D 114.2(3) . . ?
N25D C40D C37D 103.1(3) . . ?
N25D C40D H40D 111.9 . . ?
N26D C40D C37D 103.1(3) . . ?
N26D C40D H40D 111.9 . . ?
C37D C40D H40D 111.9 . . ?
N25D C41D N27D 114.7(3) . . ?
N25D C41D H41A 108.6 . . ?
N25D C41D H41B 108.6 . . ?
N27D C41D H41A 108.6 . . ?
N27D C41D H41B 108.6 . . ?
H41A C41D H41B 107.6 . . ?
N26D C42D N28D 113.9(3) . . ?
N26D C42D H42A 108.8 . . ?
N26D C42D H42B 108.8 . . ?
N28D C42D H42A 108.8 . . ?
N28D C42D H42B 108.8 . . ?
H42A C42D H42B 107.7 . . ?
N27D C43D N28D 114.4(3) . . ?
N27D C43D H43D 111.9 . . ?
N27D C43D C46D 103.0(3) . . ?
N28D C43D H43D 111.9 . . ?
N28D C43D C46D 103.0(3) . . ?
C46D C43D H43D 111.9 . . ?
O15D C44D N27D 127.1(3) . . ?
O15D C44D N29D 126.0(3) . . ?
N27D C44D N29D 106.9(3) . . ?
O16D C45D N28D 127.1(3) . . ?
O16D C45D N30D 125.2(3) . . ?
N28D C45D N30D 107.7(3) . . ?
N29D C46D N30D 113.7(3) . . ?
N29D C46D C43D 103.2(3) . . ?
N29D C46D H46D 112.0 . . ?
N30D C46D C43D 103.1(3) . . ?
N30D C46D H46D 112.0 . . ?
C43D C46D H46D 112.0 . . ?
N29D C47D N31D 114.4(3) . . ?
N29D C47D H47A 108.7 . . ?
N29D C47D H47B 108.7 . . ?
N31D C47D H47A 108.7 . . ?
N31D C47D H47B 108.7 . . ?
H47A C47D H47B 107.6 . . ?
N30D C48D H48A 108.9 . . ?
N30D C48D H48B 108.9 . . ?
N32D C48D N30D 113.5(3) . . ?
N32D C48D H48A 108.9 . . ?
N32D C48D H48B 108.9 . . ?
H48A C48D H48B 107.7 . . ?
C1B N1B C14B 113.0(3) . . ?
C15B N1B C1B 116.6(3) . . ?
C15B N1B C14B 117.6(4) . . ?
C17B N2B H2B 107.9 . . ?
C17B N2B C19B 110.0(3) . . ?
C18B N2B H2B 107.9 . . ?
C18B N2B C17B 113.1(3) . . ?
C18B N2B C19B 109.8(3) . . ?
C19B N2B H2B 107.9 . . ?
C2B C1B N1B 122.2(4) . . ?
C2B C1B C6B 119.9(4) . . ?
C6B C1B N1B 117.9(4) . . ?
C1B C2B H2BA 119.9 . . ?
C3B C2B C1B 120.2(4) . . ?
C3B C2B H2BA 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C4B 120.3(4) . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.3(4) . . ?
C5B C4B H4B 120.4 . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.7(4) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C7B 118.5(4) . . ?
C5B C6B C1B 118.6(4) . . ?
C5B C6B C7B 122.9(4) . . ?
C6B C7B H7BA 109.4 . . ?
C6B C7B H7BB 109.4 . . ?
C6B C7B C8B 111.2(3) . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C7B H7BA 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
C7B C8B H8BA 108.0 . . ?
C7B C8B H8BB 108.0 . . ?
H8BA C8B H8BB 107.2 . . ?
C9B C8B C7B 117.3(4) . . ?
C9B C8B H8BA 108.0 . . ?
C9B C8B H8BB 108.0 . . ?
C10B C9B C8B 115.3(5) . . ?
C14B C9B C8B 126.9(4) . . ?
C14B C9B C10B 117.9(5) . . ?
C9B C10B H10B 118.3 . . ?
C11B C10B C9B 123.4(6) . . ?
C11B C10B H10B 118.3 . . ?
C10B C11B H11E 120.8 . . ?
C10B C11B C12B 118.3(5) . . ?
C12B C11B H11E 120.8 . . ?
C11B C12B H12E 120.0 . . ?
C13B C12B C11B 120.0(6) . . ?
C13B C12B H12E 120.0 . . ?
C12B C13B H13B 119.4 . . ?
C12B C13B C14B 121.3(6) . . ?
C14B C13B H13B 119.4 . . ?
C9B C14B N1B 122.2(4) . . ?
C13B C14B N1B 118.9(5) . . ?
C13B C14B C9B 118.9(4) . . ?
N1B C15B H15E 109.1 . . ?
N1B C15B H15F 109.1 . . ?
N1B C15B C16B 112.7(3) . . ?
H15E C15B H15F 107.8 . . ?
C16B C15B H15E 109.1 . . ?
C16B C15B H15F 109.1 . . ?
C15B C16B H16F 109.1 . . ?
C15B C16B H16G 109.1 . . ?
H16F C16B H16G 107.9 . . ?
C17B C16B C15B 112.3(3) . . ?
C17B C16B H16F 109.1 . . ?
C17B C16B H16G 109.1 . . ?
N2B C17B C16B 112.4(3) . . ?
N2B C17B H17G 109.1 . . ?
N2B C17B H17H 109.1 . . ?
C16B C17B H17G 109.1 . . ?
C16B C17B H17H 109.1 . . ?
H17G C17B H17H 107.9 . . ?
N2B C18B H18I 109.5 . . ?
N2B C18B H18J 109.5 . . ?
N2B C18B H18K 109.5 . . ?
H18I C18B H18J 109.5 . . ?
H18I C18B H18K 109.5 . . ?
H18J C18B H18K 109.5 . . ?
N2B C19B H19H 109.5 . . ?
N2B C19B H19I 109.5 . . ?
N2B C19B H19J 109.5 . . ?
H19H C19B H19I 109.5 . . ?
H19H C19B H19J 109.5 . . ?
H19I C19B H19J 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
N1C C1C 1.438(5) . ?
N1C C14C 1.427(5) . ?
N1C C15C 1.476(6) . ?
N2C H2C 1.0000 . ?
N2C C17C 1.527(7) . ?
N2C C18C 1.430(7) . ?
N2C C19C 1.527(10) . ?
C1C C2C 1.396(5) . ?
C1C C6C 1.407(5) . ?
C2C H2CA 0.9500 . ?
C2C C3C 1.365(6) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.384(6) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.403(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.382(5) . ?
C6C C7C 1.515(5) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.526(7) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.519(7) . ?
C9C C10C 1.375(7) . ?
C9C C14C 1.411(6) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.389(7) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.350(7) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.382(6) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.386(6) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.521(7) . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
C16C C17C 1.516(8) . ?
C17C H17C 0.9900 . ?
C17C H17D 0.9900 . ?
C18C H18C 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
N1A C1A 1.423(5) . ?
N1A C14A 1.443(5) . ?
N1A C15A 1.472(5) . ?
N2A H2A 1.0000 . ?
N2A C17A 1.498(4) . ?
N2A C18A 1.481(5) . ?
N2A C19A 1.487(5) . ?
C1A C2A 1.391(6) . ?
C1A C6A 1.419(6) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.428(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.362(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.376(7) . ?
C6A C7A 1.534(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.529(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.510(7) . ?
C9A C10A 1.419(6) . ?
C9A C14A 1.373(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.379(8) . ?
C11A H11D 0.9500 . ?
C11A C12A 1.372(8) . ?
C12A H12D 0.9500 . ?
C12A C13A 1.411(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.396(7) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.522(5) . ?
C16A H16C 0.9900 . ?
C16A H16E 0.9900 . ?
C16A C17A 1.510(5) . ?
C17A H17E 0.9900 . ?
C17A H17F 0.9900 . ?
C18A H18F 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A H19G 0.9800 . ?
O1D C1D 1.222(4) . ?
O2D C3D 1.230(4) . ?
O3D C8D 1.206(5) . ?
O4D C9D 1.219(5) . ?
O5D C14D 1.224(5) . ?
O6D C15D 1.215(5) . ?
O7D C20D 1.225(6) . ?
O8D C21D 1.205(5) . ?
O9D C26D 1.223(5) . ?
O10D C27D 1.230(5) . ?
O11D C32D 1.245(5) . ?
O12D C33D 1.228(5) . ?
O13D C38D 1.216(4) . ?
O14D C39D 1.243(4) . ?
O15D C44D 1.217(4) . ?
O16D C45D 1.219(4) . ?
N1D C1D 1.365(5) . ?
N1D C4D 1.447(5) . ?
N1D C5D 1.447(5) . ?
N2D C3D 1.361(5) . ?
N2D C4D 1.452(5) . ?
N2D C6D 1.450(5) . ?
N3D C5D 1.458(5) . ?
N3D C7D 1.462(5) . ?
N3D C8D 1.377(5) . ?
N4D C6D 1.444(5) . ?
N4D C7D 1.448(5) . ?
N4D C9D 1.378(5) . ?
N5D C8D 1.368(5) . ?
N5D C10D 1.453(5) . ?
N5D C11D 1.442(5) . ?
N6D C9D 1.367(5) . ?
N6D C10D 1.448(5) . ?
N6D C12D 1.439(5) . ?
N7D C11D 1.466(6) . ?
N7D C13D 1.461(5) . ?
N7D C14D 1.345(6) . ?
N8D C12D 1.445(5) . ?
N8D C13D 1.443(5) . ?
N8D C15D 1.365(5) . ?
N9D C14D 1.363(6) . ?
N9D C16D 1.472(5) . ?
N9D C17D 1.431(6) . ?
N10D C15D 1.385(5) . ?
N10D C16D 1.446(5) . ?
N10D C18D 1.447(6) . ?
N11D C17D 1.457(6) . ?
N11D C19D 1.448(6) . ?
N11D C20D 1.389(6) . ?
N12D C18D 1.453(5) . ?
N12D C19D 1.452(5) . ?
N12D C21D 1.380(6) . ?
N13D C20D 1.360(6) . ?
N13D C22D 1.436(6) . ?
N13D C23D 1.430(6) . ?
N14D C21D 1.385(5) . ?
N14D C22D 1.442(6) . ?
N14D C24D 1.446(6) . ?
N15D C23D 1.436(6) . ?
N15D C25D 1.435(6) . ?
N15D C26D 1.368(5) . ?
N16D C24D 1.463(5) . ?
N16D C25D 1.465(6) . ?
N16D C27D 1.337(6) . ?
N17D C26D 1.365(6) . ?
N17D C28D 1.451(5) . ?
N17D C29D 1.452(5) . ?
N18D C27D 1.365(5) . ?
N18D C28D 1.455(6) . ?
N18D C30D 1.455(6) . ?
N19D C29D 1.430(5) . ?
N19D C31D 1.460(5) . ?
N19D C32D 1.357(5) . ?
N20D C30D 1.457(5) . ?
N20D C31D 1.457(5) . ?
N20D C33D 1.354(5) . ?
N21D C32D 1.363(5) . ?
N21D C34D 1.456(5) . ?
N21D C35D 1.451(5) . ?
N22D C33D 1.370(5) . ?
N22D C34D 1.447(5) . ?
N22D C36D 1.450(5) . ?
N23D C35D 1.456(5) . ?
N23D C37D 1.447(5) . ?
N23D C38D 1.364(5) . ?
N24D C36D 1.460(5) . ?
N24D C37D 1.450(5) . ?
N24D C39D 1.354(5) . ?
N25D C38D 1.374(5) . ?
N25D C40D 1.443(5) . ?
N25D C41D 1.453(5) . ?
N26D C39D 1.361(5) . ?
N26D C40D 1.452(5) . ?
N26D C42D 1.441(5) . ?
N27D C41D 1.464(4) . ?
N27D C43D 1.437(5) . ?
N27D C44D 1.362(5) . ?
N28D C42D 1.447(5) . ?
N28D C43D 1.448(5) . ?
N28D C45D 1.365(5) . ?
N29D C44D 1.383(5) . ?
N29D C46D 1.439(5) . ?
N29D C47D 1.445(5) . ?
N30D C45D 1.372(5) . ?
N30D C46D 1.461(5) . ?
N30D C48D 1.459(5) . ?
N31D C1D 1.376(5) . ?
N31D C2D 1.449(5) . ?
N31D C47D 1.466(5) . ?
N32D C2D 1.443(5) . ?
N32D C3D 1.378(5) . ?
N32D C48D 1.440(5) . ?
C2D H2D 1.0000 . ?
C2D C4D 1.552(5) . ?
C4D H4D 1.0000 . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D H7D 1.0000 . ?
C7D C10D 1.552(6) . ?
C10D H10D 1.0000 . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C12D H12A 0.9900 . ?
C12D H12B 0.9900 . ?
C13D H13D 1.0000 . ?
C13D C16D 1.529(7) . ?
C16D H16D 1.0000 . ?
C17D H17A 0.9900 . ?
C17D H17B 0.9900 . ?
C18D H18A 0.9900 . ?
C18D H18B 0.9900 . ?
C19D H19D 1.0000 . ?
C19D C22D 1.537(6) . ?
C22D H22D 1.0000 . ?
C23D H23A 0.9900 . ?
C23D H23B 0.9900 . ?
C24D H24A 0.9900 . ?
C24D H24B 0.9900 . ?
C25D H25D 1.0000 . ?
C25D C28D 1.558(6) . ?
C28D H28D 1.0000 . ?
C29D H29A 0.9900 . ?
C29D H29B 0.9900 . ?
C30D H30A 0.9900 . ?
C30D H30B 0.9900 . ?
C31D H31D 1.0000 . ?
C31D C34D 1.539(5) . ?
C34D H34D 1.0000 . ?
C35D H35A 0.9900 . ?
C35D H35B 0.9900 . ?
C36D H36A 0.9900 . ?
C36D H36B 0.9900 . ?
C37D H37D 1.0000 . ?
C37D C40D 1.556(5) . ?
C40D H40D 1.0000 . ?
C41D H41A 0.9900 . ?
C41D H41B 0.9900 . ?
C42D H42A 0.9900 . ?
C42D H42B 0.9900 . ?
C43D H43D 1.0000 . ?
C43D C46D 1.551(5) . ?
C46D H46D 1.0000 . ?
C47D H47A 0.9900 . ?
C47D H47B 0.9900 . ?
C48D H48A 0.9900 . ?
C48D H48B 0.9900 . ?
N1B C1B 1.448(5) . ?
N1B C14B 1.456(5) . ?
N1B C15B 1.438(6) . ?
N2B H2B 1.0000 . ?
N2B C17B 1.496(5) . ?
N2B C18B 1.486(5) . ?
N2B C19B 1.509(5) . ?
C1B C2B 1.396(6) . ?
C1B C6B 1.401(6) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.369(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.403(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.367(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.390(6) . ?
C6B C7B 1.482(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.531(6) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.527(7) . ?
C9B C10B 1.403(6) . ?
C9B C14B 1.399(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.347(9) . ?
C11B H11E 0.9500 . ?
C11B C12B 1.405(10) . ?
C12B H12E 0.9500 . ?
C12B C13B 1.373(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.397(7) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C16B 1.532(6) . ?
C16B H16F 0.9900 . ?
C16B H16G 0.9900 . ?
C16B C17B 1.507(6) . ?
C17B H17G 0.9900 . ?
C17B H17H 0.9900 . ?
C18B H18I 0.9800 . ?
C18B H18J 0.9800 . ?
C18B H18K 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C19B H19J 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2A H2A O16D 1.00 2.06 2.798(4) 129.0 . yes
N2B H2B O13D 1.00 2.16 2.805(4) 120.3 . yes
N2B H2B O15D 1.00 2.07 2.856(4) 134.2 . yes
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
N1C C1C C2C C3C -171.9(4) . . . . ?
N1C C1C C6C C5C 171.2(3) . . . . ?
N1C C1C C6C C7C -9.1(5) . . . . ?
N1C C15C C16C C17C -48.6(5) . . . . ?
C1C N1C C14C C9C 76.3(4) . . . . ?
C1C N1C C14C C13C -97.2(4) . . . . ?
C1C N1C C15C C16C -67.2(5) . . . . ?
C1C C2C C3C C4C 0.3(6) . . . . ?
C1C C6C C7C C8C 30.4(6) . . . . ?
C2C C1C C6C C5C -2.8(5) . . . . ?
C2C C1C C6C C7C 176.9(4) . . . . ?
C2C C3C C4C C5C -1.7(6) . . . . ?
C3C C4C C5C C6C 0.8(6) . . . . ?
C4C C5C C6C C1C 1.4(5) . . . . ?
C4C C5C C6C C7C -178.3(4) . . . . ?
C5C C6C C7C C8C -149.9(5) . . . . ?
C6C C1C C2C C3C 2.0(6) . . . . ?
C6C C7C C8C C9C 31.5(7) . . . . ?
C7C C8C C9C C10C 109.6(6) . . . . ?
C7C C8C C9C C14C -71.1(6) . . . . ?
C8C C9C C10C C11C 176.1(5) . . . . ?
C8C C9C C14C N1C 9.3(6) . . . . ?
C8C C9C C14C C13C -176.9(4) . . . . ?
C9C C10C C11C C12C 1.9(8) . . . . ?
C10C C9C C14C N1C -171.3(4) . . . . ?
C10C C9C C14C C13C 2.5(6) . . . . ?
C10C C11C C12C C13C 0.0(7) . . . . ?
C11C C12C C13C C14C -0.6(6) . . . . ?
C12C C13C C14C N1C 172.7(4) . . . . ?
C12C C13C C14C C9C -0.7(6) . . . . ?
C14C N1C C1C C2C 104.5(4) . . . . ?
C14C N1C C1C C6C -69.4(4) . . . . ?
C14C N1C C15C C16C 160.7(4) . . . . ?
C14C C9C C10C C11C -3.1(8) . . . . ?
C15C N1C C1C C2C -31.3(5) . . . . ?
C15C N1C C1C C6C 154.8(4) . . . . ?
C15C N1C C14C C9C -147.6(4) . . . . ?
C15C N1C C14C C13C 38.9(5) . . . . ?
C15C C16C C17C N2C -167.6(4) . . . . ?
C18C N2C C17C C16C 78.6(7) . . . . ?
C19C N2C C17C C16C -162.1(5) . . . . ?
N1A C1A C2A C3A -178.4(3) . . . . ?
N1A C1A C6A C5A 179.2(3) . . . . ?
N1A C1A C6A C7A -0.9(5) . . . . ?
N1A C15A C16A C17A 58.4(4) . . . . ?
C1A N1A C14A C9A -56.8(5) . . . . ?
C1A N1A C14A C13A 125.9(4) . . . . ?
C1A N1A C15A C16A 54.1(4) . . . . ?
C1A C2A C3A C4A -1.2(6) . . . . ?
C1A C6A C7A C8A -69.2(5) . . . . ?
C2A C1A C6A C5A 1.3(6) . . . . ?
C2A C1A C6A C7A -178.8(4) . . . . ?
C2A C3A C4A C5A 2.3(7) . . . . ?
C3A C4A C5A C6A -1.6(7) . . . . ?
C4A C5A C6A C1A -0.2(6) . . . . ?
C4A C5A C6A C7A 179.8(4) . . . . ?
C5A C6A C7A C8A 110.8(5) . . . . ?
C6A C1A C2A C3A -0.6(6) . . . . ?
C6A C7A C8A C9A 63.9(5) . . . . ?
C7A C8A C9A C10A 165.7(4) . . . . ?
C7A C8A C9A C14A -14.7(6) . . . . ?
C8A C9A C10A C11A 177.4(4) . . . . ?
C8A C9A C14A N1A 6.9(6) . . . . ?
C8A C9A C14A C13A -175.8(4) . . . . ?
C9A C10A C11A C12A -0.9(7) . . . . ?
C10A C9A C14A N1A -173.5(4) . . . . ?
C10A C9A C14A C13A 3.8(6) . . . . ?
C10A C11A C12A C13A 2.0(7) . . . . ?
C11A C12A C13A C14A -0.3(7) . . . . ?
C12A C13A C14A N1A 174.9(4) . . . . ?
C12A C13A C14A C9A -2.6(6) . . . . ?
C14A N1A C1A C2A -113.3(4) . . . . ?
C14A N1A C1A C6A 68.7(5) . . . . ?
C14A N1A C15A C16A -158.4(3) . . . . ?
C14A C9A C10A C11A -2.2(6) . . . . ?
C15A N1A C1A C2A 33.2(5) . . . . ?
C15A N1A C1A C6A -144.7(3) . . . . ?
C15A N1A C14A C9A 156.3(4) . . . . ?
C15A N1A C14A C13A -21.0(5) . . . . ?
C15A C16A C17A N2A -173.0(3) . . . . ?
C18A N2A C17A C16A -64.6(4) . . . . ?
C19A N2A C17A C16A 169.8(3) . . . . ?
N3D C7D C10D N5D 3.8(4) . . . . ?
N3D C7D C10D N6D -116.6(3) . . . . ?
N4D C7D C10D N5D 123.6(3) . . . . ?
N4D C7D C10D N6D 3.1(4) . . . . ?
N7D C13D C16D N9D 1.6(4) . . . . ?
N7D C13D C16D N10D -118.6(3) . . . . ?
N8D C13D C16D N9D 122.3(3) . . . . ?
N8D C13D C16D N10D 2.2(4) . . . . ?
N11D C19D C22D N13D 4.7(4) . . . . ?
N11D C19D C22D N14D -116.7(3) . . . . ?
N12D C19D C22D N13D 124.4(3) . . . . ?
N12D C19D C22D N14D 3.0(4) . . . . ?
N15D C25D C28D N17D 0.6(4) . . . . ?
N15D C25D C28D N18D -118.1(3) . . . . ?
N16D C25D C28D N17D 121.6(3) . . . . ?
N16D C25D C28D N18D 2.9(4) . . . . ?
N19D C31D C34D N21D -2.8(4) . . . . ?
N19D C31D C34D N22D -120.6(3) . . . . ?
N20D C31D C34D N21D 115.8(3) . . . . ?
N20D C31D C34D N22D -2.0(4) . . . . ?
N23D C37D C40D N25D 3.1(3) . . . . ?
N23D C37D C40D N26D -116.0(3) . . . . ?
N24D C37D C40D N25D 123.4(3) . . . . ?
N24D C37D C40D N26D 4.3(3) . . . . ?
N27D C43D C46D N29D -3.0(3) . . . . ?
N27D C43D C46D N30D -121.6(3) . . . . ?
N28D C43D C46D N29D 116.3(3) . . . . ?
N28D C43D C46D N30D -2.3(3) . . . . ?
N31D C2D C4D N1D 0.7(3) . . . . ?
N31D C2D C4D N2D -120.0(3) . . . . ?
N32D C2D C4D N1D 120.3(3) . . . . ?
N32D C2D C4D N2D -0.4(4) . . . . ?
C1D N1D C4D N2D 114.7(3) . . . . ?
C1D N1D C4D C2D 2.6(4) . . . . ?
C1D N1D C5D N3D -121.4(4) . . . . ?
C1D N31D C2D N32D -115.6(3) . . . . ?
C1D N31D C2D C4D -3.8(4) . . . . ?
C1D N31D C47D N29D 122.0(4) . . . . ?
C2D N31D C1D O1D -175.4(3) . . . . ?
C2D N31D C1D N1D 5.6(4) . . . . ?
C2D N31D C47D N29D -85.3(4) . . . . ?
C2D N32D C3D O2D 169.9(3) . . . . ?
C2D N32D C3D N2D -8.7(4) . . . . ?
C2D N32D C48D N30D 78.4(4) . . . . ?
C3D N2D C4D N1D -116.9(3) . . . . ?
C3D N2D C4D C2D -4.8(4) . . . . ?
C3D N2D C6D N4D 124.7(4) . . . . ?
C3D N32D C2D N31D 117.4(3) . . . . ?
C3D N32D C2D C4D 5.5(4) . . . . ?
C3D N32D C48D N30D -123.8(4) . . . . ?
C4D N1D C1D O1D 175.9(3) . . . . ?
C4D N1D C1D N31D -5.1(4) . . . . ?
C4D N1D C5D N3D 84.0(4) . . . . ?
C4D N2D C3D O2D -170.1(4) . . . . ?
C4D N2D C3D N32D 8.4(4) . . . . ?
C4D N2D C6D N4D -78.8(4) . . . . ?
C5D N1D C1D O1D 19.5(6) . . . . ?
C5D N1D C1D N31D -161.6(3) . . . . ?
C5D N1D C4D N2D -88.4(4) . . . . ?
C5D N1D C4D C2D 159.6(3) . . . . ?
C5D N3D C7D N4D 86.8(4) . . . . ?
C5D N3D C7D C10D -161.6(3) . . . . ?
C5D N3D C8D O3D -18.1(6) . . . . ?
C5D N3D C8D N5D 163.6(3) . . . . ?
C6D N2D C3D O2D -11.4(6) . . . . ?
C6D N2D C3D N32D 167.1(3) . . . . ?
C6D N2D C4D N1D 84.7(4) . . . . ?
C6D N2D C4D C2D -163.3(3) . . . . ?
C6D N4D C7D N3D -89.0(4) . . . . ?
C6D N4D C7D C10D 159.5(3) . . . . ?
C6D N4D C9D O4D 15.2(6) . . . . ?
C6D N4D C9D N6D -164.8(3) . . . . ?
C7D N3D C5D N1D -81.7(4) . . . . ?
C7D N3D C8D O3D -170.0(4) . . . . ?
C7D N3D C8D N5D 11.7(5) . . . . ?
C7D N4D C6D N2D 82.2(4) . . . . ?
C7D N4D C9D O4D 171.1(4) . . . . ?
C7D N4D C9D N6D -8.9(4) . . . . ?
C8D N3D C5D N1D 128.9(4) . . . . ?
C8D N3D C7D N4D -121.1(4) . . . . ?
C8D N3D C7D C10D -9.5(4) . . . . ?
C8D N5D C10D N6D 115.0(4) . . . . ?
C8D N5D C10D C7D 2.9(4) . . . . ?
C8D N5D C11D N7D -111.8(4) . . . . ?
C9D N4D C6D N2D -124.0(4) . . . . ?
C9D N4D C7D N3D 114.8(4) . . . . ?
C9D N4D C7D C10D 3.3(4) . . . . ?
C9D N6D C10D N5D -120.8(4) . . . . ?
C9D N6D C10D C7D -8.7(4) . . . . ?
C9D N6D C12D N8D 117.5(4) . . . . ?
C10D N5D C8D O3D 172.7(4) . . . . ?
C10D N5D C8D N3D -9.0(5) . . . . ?
C10D N5D C11D N7D 84.9(5) . . . . ?
C10D N6D C9D O4D -168.9(4) . . . . ?
C10D N6D C9D N4D 11.2(4) . . . . ?
C10D N6D C12D N8D -87.6(5) . . . . ?
C11D N5D C8D O3D 7.8(7) . . . . ?
C11D N5D C8D N3D -173.9(4) . . . . ?
C11D N5D C10D N6D -80.2(5) . . . . ?
C11D N5D C10D C7D 167.7(4) . . . . ?
C11D N7D C13D N8D 80.7(5) . . . . ?
C11D N7D C13D C16D -166.9(3) . . . . ?
C11D N7D C14D O5D -10.6(6) . . . . ?
C11D N7D C14D N9D 168.4(3) . . . . ?
C12D N6D C9D O4D -11.8(6) . . . . ?
C12D N6D C9D N4D 168.2(3) . . . . ?
C12D N6D C10D N5D 82.0(4) . . . . ?
C12D N6D C10D C7D -166.0(3) . . . . ?
C12D N8D C13D N7D -78.1(5) . . . . ?
C12D N8D C13D C16D 169.5(3) . . . . ?
C12D N8D C15D O6D 3.4(6) . . . . ?
C12D N8D C15D N10D -175.8(3) . . . . ?
C13D N7D C11D N5D -86.6(5) . . . . ?
C13D N7D C14D O5D -172.2(4) . . . . ?
C13D N7D C14D N9D 6.8(5) . . . . ?
C13D N8D C12D N6D 84.7(5) . . . . ?
C13D N8D C15D O6D 167.1(4) . . . . ?
C13D N8D C15D N10D -12.1(4) . . . . ?
C14D N7D C11D N5D 113.6(4) . . . . ?
C14D N7D C13D N8D -117.6(4) . . . . ?
C14D N7D C13D C16D -5.1(4) . . . . ?
C14D N9D C16D N10D 115.2(4) . . . . ?
C14D N9D C16D C13D 2.3(4) . . . . ?
C14D N9D C17D N11D -113.5(5) . . . . ?
C15D N8D C12D N6D -113.5(4) . . . . ?
C15D N8D C13D N7D 118.3(4) . . . . ?
C15D N8D C13D C16D 5.9(4) . . . . ?
C15D N10D C16D N9D -121.5(4) . . . . ?
C15D N10D C16D C13D -9.5(4) . . . . ?
C15D N10D C18D N12D 122.1(4) . . . . ?
C16D N9D C14D O5D 173.4(4) . . . . ?
C16D N9D C14D N7D -5.6(5) . . . . ?
C16D N9D C17D N11D 80.8(5) . . . . ?
C16D N10D C15D O6D -165.7(4) . . . . ?
C16D N10D C15D N8D 13.5(4) . . . . ?
C16D N10D C18D N12D -87.6(5) . . . . ?
C17D N9D C14D O5D 6.4(6) . . . . ?
C17D N9D C14D N7D -172.7(4) . . . . ?
C17D N9D C16D N10D -77.5(5) . . . . ?
C17D N9D C16D C13D 169.6(4) . . . . ?
C17D N11D C19D N12D 89.2(5) . . . . ?
C17D N11D C19D C22D -157.9(3) . . . . ?
C17D N11D C20D O7D -21.6(6) . . . . ?
C17D N11D C20D N13D 158.3(4) . . . . ?
C18D N10D C15D O6D -11.9(6) . . . . ?
C18D N10D C15D N8D 167.3(3) . . . . ?
C18D N10D C16D N9D 85.6(5) . . . . ?
C18D N10D C16D C13D -162.4(3) . . . . ?
C18D N12D C19D N11D -78.7(5) . . . . ?
C18D N12D C19D C22D 168.6(3) . . . . ?
C18D N12D C21D O8D 6.3(6) . . . . ?
C18D N12D C21D N14D -173.6(3) . . . . ?
C19D N11D C17D N9D -91.3(5) . . . . ?
C19D N11D C20D O7D -172.0(4) . . . . ?
C19D N11D C20D N13D 8.0(4) . . . . ?
C19D N12D C18D N10D 78.8(5) . . . . ?
C19D N12D C21D O8D 171.4(4) . . . . ?
C19D N12D C21D N14D -8.5(4) . . . . ?
C20D N11D C17D N9D 121.4(4) . . . . ?
C20D N11D C19D N12D -120.6(4) . . . . ?
C20D N11D C19D C22D -7.8(4) . . . . ?
C20D N13D C22D N14D 112.5(4) . . . . ?
C20D N13D C22D C19D -0.2(4) . . . . ?
C20D N13D C23D N15D -110.5(5) . . . . ?
C21D N12D C18D N10D -117.7(4) . . . . ?
C21D N12D C19D N11D 115.9(4) . . . . ?
C21D N12D C19D C22D 3.3(4) . . . . ?
C21D N14D C22D N13D -121.3(4) . . . . ?
C21D N14D C22D C19D -8.4(4) . . . . ?
C21D N14D C24D N16D 120.2(4) . . . . ?
C22D N13D C20D O7D 175.2(4) . . . . ?
C22D N13D C20D N11D -4.7(5) . . . . ?
C22D N13D C23D N15D 79.8(5) . . . . ?
C22D N14D C21D O8D -169.2(4) . . . . ?
C22D N14D C21D N12D 10.8(4) . . . . ?
C22D N14D C24D N16D -88.5(5) . . . . ?
C23D N13D C20D O7D 4.4(6) . . . . ?
C23D N13D C20D N11D -175.5(3) . . . . ?
C23D N13D C22D N14D -76.9(5) . . . . ?
C23D N13D C22D C19D 170.5(3) . . . . ?
C23D N15D C25D N16D 86.3(5) . . . . ?
C23D N15D C25D C28D -162.6(3) . . . . ?
C23D N15D C26D O9D -15.6(6) . . . . ?
C23D N15D C26D N17D 164.8(4) . . . . ?
C24D N14D C21D O8D -15.2(6) . . . . ?
C24D N14D C21D N12D 164.8(3) . . . . ?
C24D N14D C22D N13D 85.3(5) . . . . ?
C24D N14D C22D C19D -161.9(3) . . . . ?
C24D N16D C25D N15D -76.4(5) . . . . ?
C24D N16D C25D C28D 171.5(4) . . . . ?
C24D N16D C27D O10D 4.9(6) . . . . ?
C24D N16D C27D N18D -174.7(4) . . . . ?
C25D N15D C23D N13D -88.6(5) . . . . ?
C25D N15D C26D O9D -173.8(4) . . . . ?
C25D N15D C26D N17D 6.7(4) . . . . ?
C25D N16D C24D N14D 78.6(5) . . . . ?
C25D N16D C27D O10D 176.2(4) . . . . ?
C25D N16D C27D N18D -3.4(5) . . . . ?
C26D N15D C23D N13D 115.3(4) . . . . ?
C26D N15D C25D N16D -115.4(4) . . . . ?
C26D N15D C25D C28D -4.4(4) . . . . ?
C26D N17D C28D N18D 114.0(4) . . . . ?
C26D N17D C28D C25D 3.4(4) . . . . ?
C26D N17D C29D N19D -117.7(4) . . . . ?
C27D N16D C24D N14D -110.9(5) . . . . ?
C27D N16D C25D N15D 112.2(4) . . . . ?
C27D N16D C25D C28D 0.1(4) . . . . ?
C27D N18D C28D N17D -115.9(4) . . . . ?
C27D N18D C28D C25D -5.3(4) . . . . ?
C27D N18D C30D N20D 119.0(4) . . . . ?
C28D N17D C26D O9D 174.2(4) . . . . ?
C28D N17D C26D N15D -6.2(4) . . . . ?
C28D N17D C29D N19D 86.6(5) . . . . ?
C28D N18D C27D O10D -174.0(4) . . . . ?
C28D N18D C27D N16D 5.6(5) . . . . ?
C28D N18D C30D N20D -77.3(5) . . . . ?
C29D N17D C26D O9D 16.1(6) . . . . ?
C29D N17D C26D N15D -164.4(3) . . . . ?
C29D N17D C28D N18D -88.4(5) . . . . ?
C29D N17D C28D C25D 161.0(3) . . . . ?
C29D N19D C31D N20D 81.0(4) . . . . ?
C29D N19D C31D C34D -167.4(3) . . . . ?
C29D N19D C32D O11D -10.1(6) . . . . ?
C29D N19D C32D N21D 169.8(3) . . . . ?
C30D N18D C27D O10D -8.8(6) . . . . ?
C30D N18D C27D N16D 170.8(3) . . . . ?
C30D N18D C28D N17D 79.0(5) . . . . ?
C30D N18D C28D C25D -170.4(3) . . . . ?
C30D N20D C31D N19D -90.0(4) . . . . ?
C30D N20D C31D C34D 159.0(3) . . . . ?
C30D N20D C33D O12D 18.0(6) . . . . ?
C30D N20D C33D N22D -160.7(3) . . . . ?
C31D N19D C29D N17D -77.7(5) . . . . ?
C31D N19D C32D O11D -177.9(4) . . . . ?
C31D N19D C32D N21D 2.0(4) . . . . ?
C31D N20D C30D N18D 86.9(5) . . . . ?
C31D N20D C33D O12D 171.5(4) . . . . ?
C31D N20D C33D N22D -7.2(4) . . . . ?
C32D N19D C29D N17D 115.7(4) . . . . ?
C32D N19D C31D N20D -110.9(4) . . . . ?
C32D N19D C31D C34D 0.7(4) . . . . ?
C32D N21D C34D N22D 115.0(3) . . . . ?
C32D N21D C34D C31D 4.3(4) . . . . ?
C32D N21D C35D N23D -126.4(4) . . . . ?
C33D N20D C30D N18D -122.2(4) . . . . ?
C33D N20D C31D N19D 116.7(4) . . . . ?
C33D N20D C31D C34D 5.6(4) . . . . ?
C33D N22D C34D N21D -113.7(3) . . . . ?
C33D N22D C34D C31D -2.2(4) . . . . ?
C33D N22D C36D N24D 126.4(4) . . . . ?
C34D N21D C32D O11D 175.9(4) . . . . ?
C34D N21D C32D N19D -4.0(4) . . . . ?
C34D N21D C35D N23D 82.5(4) . . . . ?
C34D N22D C33D O12D -172.9(4) . . . . ?
C34D N22D C33D N20D 5.8(4) . . . . ?
C34D N22D C36D N24D -80.2(4) . . . . ?
C35D N21D C32D O11D 22.3(6) . . . . ?
C35D N21D C32D N19D -157.6(3) . . . . ?
C35D N21D C34D N22D -91.1(4) . . . . ?
C35D N21D C34D C31D 158.2(3) . . . . ?
C35D N23D C37D N24D 85.1(4) . . . . ?
C35D N23D C37D C40D -163.3(3) . . . . ?
C35D N23D C38D O13D -15.8(5) . . . . ?
C35D N23D C38D N25D 162.3(3) . . . . ?
C36D N22D C33D O12D -17.5(6) . . . . ?
C36D N22D C33D N20D 161.3(3) . . . . ?
C36D N22D C34D N21D 90.8(4) . . . . ?
C36D N22D C34D C31D -157.8(3) . . . . ?
C36D N24D C37D N23D -84.5(4) . . . . ?
C36D N24D C37D C40D 163.8(3) . . . . ?
C36D N24D C39D O14D 11.9(6) . . . . ?
C36D N24D C39D N26D -166.8(3) . . . . ?
C37D N23D C35D N21D -80.5(4) . . . . ?
C37D N23D C38D O13D -175.6(3) . . . . ?
C37D N23D C38D N25D 2.5(4) . . . . ?
C37D N24D C36D N22D 77.7(4) . . . . ?
C37D N24D C39D O14D 179.6(4) . . . . ?
C37D N24D C39D N26D 0.8(4) . . . . ?
C38D N23D C35D N21D 121.6(4) . . . . ?
C38D N23D C37D N24D -115.1(3) . . . . ?
C38D N23D C37D C40D -3.5(4) . . . . ?
C38D N25D C40D N26D 109.2(3) . . . . ?
C38D N25D C40D C37D -1.9(4) . . . . ?
C38D N25D C41D N27D -101.1(4) . . . . ?
C39D N24D C36D N22D -116.3(4) . . . . ?
C39D N24D C37D N23D 108.4(4) . . . . ?
C39D N24D C37D C40D -3.3(4) . . . . ?
C39D N26D C40D N25D -115.3(3) . . . . ?
C39D N26D C40D C37D -4.2(4) . . . . ?
C39D N26D C42D N28D 106.9(4) . . . . ?
C40D N25D C38D O13D 177.9(3) . . . . ?
C40D N25D C38D N23D -0.2(4) . . . . ?
C40D N25D C41D N27D 86.4(4) . . . . ?
C40D N26D C39D O14D -176.4(3) . . . . ?
C40D N26D C39D N24D 2.4(4) . . . . ?
C40D N26D C42D N28D -86.6(4) . . . . ?
C41D N25D C38D O13D 4.6(5) . . . . ?
C41D N25D C38D N23D -173.5(3) . . . . ?
C41D N25D C40D N26D -77.7(4) . . . . ?
C41D N25D C40D C37D 171.3(3) . . . . ?
C41D N27D C43D N28D 75.9(4) . . . . ?
C41D N27D C43D C46D -173.1(3) . . . . ?
C41D N27D C44D O15D -4.2(5) . . . . ?
C41D N27D C44D N29D 174.9(3) . . . . ?
C42D N26D C39D O14D -8.5(6) . . . . ?
C42D N26D C39D N24D 170.3(3) . . . . ?
C42D N26D C40D N25D 76.9(4) . . . . ?
C42D N26D C40D C37D -172.0(3) . . . . ?
C42D N28D C43D N27D -78.8(4) . . . . ?
C42D N28D C43D C46D 170.2(3) . . . . ?
C42D N28D C45D O16D 11.4(5) . . . . ?
C42D N28D C45D N30D -168.2(3) . . . . ?
C43D N27D C41D N25D -84.4(4) . . . . ?
C43D N27D C44D O15D -179.6(3) . . . . ?
C43D N27D C44D N29D -0.6(4) . . . . ?
C43D N28D C42D N26D 88.4(4) . . . . ?
C43D N28D C45D O16D -178.6(3) . . . . ?
C43D N28D C45D N30D 1.8(4) . . . . ?
C44D N27D C41D N25D 100.6(4) . . . . ?
C44D N27D C43D N28D -108.7(3) . . . . ?
C44D N27D C43D C46D 2.3(4) . . . . ?
C44D N29D C46D N30D 113.9(3) . . . . ?
C44D N29D C46D C43D 2.9(4) . . . . ?
C44D N29D C47D N31D -116.2(4) . . . . ?
C45D N28D C42D N26D -102.7(4) . . . . ?
C45D N28D C43D N27D 111.5(3) . . . . ?
C45D N28D C43D C46D 0.5(4) . . . . ?
C45D N30D C46D N29D -107.4(3) . . . . ?
C45D N30D C46D C43D 3.6(4) . . . . ?
C45D N30D C48D N32D 110.4(4) . . . . ?
C46D N29D C44D O15D 177.4(3) . . . . ?
C46D N29D C44D N27D -1.6(4) . . . . ?
C46D N29D C47D N31D 78.4(4) . . . . ?
C46D N30D C45D O16D 176.9(3) . . . . ?
C46D N30D C45D N28D -3.5(4) . . . . ?
C46D N30D C48D N32D -86.1(4) . . . . ?
C47D N29D C44D O15D 10.6(5) . . . . ?
C47D N29D C44D N27D -168.5(3) . . . . ?
C47D N29D C46D N30D -79.5(4) . . . . ?
C47D N29D C46D C43D 169.5(3) . . . . ?
C47D N31D C1D O1D -20.4(5) . . . . ?
C47D N31D C1D N1D 160.6(3) . . . . ?
C47D N31D C2D N32D 89.3(4) . . . . ?
C47D N31D C2D C4D -158.9(3) . . . . ?
C48D N30D C45D O16D -18.0(5) . . . . ?
C48D N30D C45D N28D 161.7(3) . . . . ?
C48D N30D C46D N29D 87.7(4) . . . . ?
C48D N30D C46D C43D -161.3(3) . . . . ?
C48D N32D C2D N31D -82.8(4) . . . . ?
C48D N32D C2D C4D 165.3(3) . . . . ?
C48D N32D C3D O2D 10.0(6) . . . . ?
C48D N32D C3D N2D -168.6(3) . . . . ?
N1B C1B C2B C3B 179.9(3) . . . . ?
N1B C1B C6B C5B -180.0(3) . . . . ?
N1B C1B C6B C7B -2.2(5) . . . . ?
N1B C15B C16B C17B 62.8(5) . . . . ?
C1B N1B C14B C9B -54.7(5) . . . . ?
C1B N1B C14B C13B 126.2(4) . . . . ?
C1B N1B C15B C16B 59.6(5) . . . . ?
C1B C2B C3B C4B 0.5(6) . . . . ?
C1B C6B C7B C8B -71.9(5) . . . . ?
C2B C1B C6B C5B 0.7(5) . . . . ?
C2B C1B C6B C7B 178.5(3) . . . . ?
C2B C3B C4B C5B -0.1(6) . . . . ?
C3B C4B C5B C6B 0.0(6) . . . . ?
C4B C5B C6B C1B -0.3(6) . . . . ?
C4B C5B C6B C7B -178.0(4) . . . . ?
C5B C6B C7B C8B 105.8(5) . . . . ?
C6B C1B C2B C3B -0.9(6) . . . . ?
C6B C7B C8B C9B 57.3(5) . . . . ?
C7B C8B C9B C10B -178.9(4) . . . . ?
C7B C8B C9B C14B 2.2(6) . . . . ?
C8B C9B C10B C11B -176.4(4) . . . . ?
C8B C9B C14B N1B -5.2(6) . . . . ?
C8B C9B C14B C13B 174.0(4) . . . . ?
C9B C10B C11B C12B 1.2(8) . . . . ?
C10B C9B C14B N1B 175.9(4) . . . . ?
C10B C9B C14B C13B -5.0(6) . . . . ?
C10B C11B C12B C13B -2.7(7) . . . . ?
C11B C12B C13B C14B 0.4(7) . . . . ?
C12B C13B C14B N1B -177.3(4) . . . . ?
C12B C13B C14B C9B 3.6(7) . . . . ?
C14B N1B C1B C2B -106.0(4) . . . . ?
C14B N1B C1B C6B 74.7(4) . . . . ?
C14B N1B C15B C16B -161.4(3) . . . . ?
C14B C9B C10B C11B 2.7(7) . . . . ?
C15B N1B C1B C2B 34.8(5) . . . . ?
C15B N1B C1B C6B -144.4(4) . . . . ?
C15B N1B C14B C9B 164.9(4) . . . . ?
C15B N1B C14B C13B -14.2(5) . . . . ?
C15B C16B C17B N2B -174.1(3) . . . . ?
C18B N2B C17B C16B -68.0(4) . . . . ?
C19B N2B C17B C16B 168.9(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 14.0000 -2.0000 -0.8582 -0.3399 0.4711
-2.0000 -14.0000 2.0000 0.8582 0.3399 -0.4711
15.0001 -1.9999 -0.0003 0.2719 -0.9056 -0.2669
-15.0001 1.9999 0.0003 -0.2719 0.9056 0.2669
4.0001 -12.9999 -0.0001 0.8921 -0.0416 -0.4202
-4.0001 12.9999 0.0001 -0.8921 0.0416 0.4202
-4.9999 -5.0000 17.0000 -0.0871 0.3108 -0.9812
0.0000 -14.0000 -2.0000 0.9638 0.2342 -0.2847
-0.0000 14.0000 2.0000 -0.9638 -0.2342 0.2847
2.9999 5.0000 -16.0000 0.0467 -0.1906 0.9557
-2.9999 -5.0000 16.0000 -0.0467 0.1906 -0.9557
0.9999 -3.0000 -17.0000 0.5756 0.0675 0.8134
-2.0001 -6.0001 -14.9999 0.7013 0.2935 0.6644
-1.9999 6.0000 16.0000 -0.7605 -0.0483 -0.6618
1.9999 -6.0000 -16.0000 0.7605 0.0483 0.6618
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.202 -0.234 -0.436 4758.5 1604.4 '160 H2O'
