#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:25:59 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243354.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_7243354
loop_
_publ_author_name
'Ando, Rempei'
'Jin, Mingoo'
'Ito, Hajime'
_publ_section_title
;
 Charge-transfer crystal with segregated packing structure constructed
 with hexaarylbenzene and tetracyanoquinodimethane
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              5564
_journal_page_last               5568
_journal_paper_doi               10.1039/D1CE00726B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '3.5(C12 H4 N4), 2(C18 H12 N3)'
_chemical_formula_sum            'C78 H38 N20'
_chemical_formula_weight         1255.28
_chemical_name_systematic        HPyB-TCNQ
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.381(2)
_cell_angle_beta                 96.351(2)
_cell_angle_gamma                94.418(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7083(2)
_cell_length_b                   17.6112(5)
_cell_length_c                   23.3347(4)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      3.8260
_cell_volume                     3115.98(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -19.00   0.50   15.93    --  -42.55 -29.00 161.00  184
  2  ω    -13.00  38.00   0.50   15.93    --  -42.55  19.00  30.00  102
  3  ω    -27.00   0.00   0.50   15.93    --  -42.55  29.00 -37.00   54
  4  ω    -30.00  29.00   0.50   15.93    --  -42.55  57.00 -30.00  118
  5  ω     18.00 119.00   0.50   15.93    --   42.55  29.00 -37.00  202
  6  ω    120.00 175.00   0.50   15.93    --  108.75  29.00 -37.00  110
  7  ω     92.00 158.00   0.50   15.93    --  108.75  45.00   0.00  132
  8  ω     88.00 117.00   0.50   15.93    --  108.75  29.00 -37.00   58
  9  ω     85.00 178.00   0.50   15.93    --  108.75  30.00 -90.00  186
 10  ω     80.00 106.00   0.50   15.93    --  108.75 -94.00-150.00   52
 11  ω     50.00  76.00   0.50   15.93    --  108.75 -94.00-150.00   52
 12  ω     36.00  75.00   0.50   15.93    --  108.75 -61.00 -90.00   78
 13  ω     54.00  80.00   0.50   15.93    --  108.75 -94.00 -60.00   52
 14  ω     65.00 110.00   0.50   15.93    --  108.75-125.00   0.00   90
 15  ω     70.00  95.00   0.50   15.93    --  108.75 -94.00   0.00   50
 16  ω     38.00  69.00   0.50   15.93    --  108.75 -61.00  30.00   62
 17  ω     38.00  71.00   0.50   15.93    --  108.75 -61.00   0.00   66
 18  ω     36.00  72.00   0.50   15.93    --  108.75 -61.00 -30.00   72
 19  ω     43.00  72.00   0.50   15.93    --  108.75 -61.00-120.00   58
 20  ω     38.00  72.00   0.50   15.93    --  108.75 -61.00-180.00   68
 21  ω     42.00 107.00   0.50   15.93    --  108.75-103.00-176.06  130
 22  ω     37.00  72.00   0.50   15.93    --  108.75 -61.00-150.00   70
 23  ω    -31.00  18.00   0.50   15.93    --   42.55 -19.00   0.00   98
 24  ω    -29.00  -4.00   0.50   15.93    --   42.55 -29.00 161.00   50
 25  ω     38.00  86.00   0.50   15.93    --  108.75 -94.00 150.00   96
 26  ω    124.00 150.00   0.50   15.93    --  108.75  30.00 120.00   52
 27  ω     93.00 119.00   0.50   15.93    --  108.75  30.00 120.00   52
 28  ω    -62.00 -37.00   0.50   15.93    --  -42.55  57.00 -30.00   50
 29  ω    -85.00 -16.00   0.50   15.93    --  -42.55 125.00  60.00  138
 30  ω    -65.00 -27.00   0.50   15.93    -- -102.00 116.00 -28.91   76
 31  ω    -63.00 -28.00   0.50   15.93    -- -102.00  61.00   0.00   70
 32  ω    -96.00 -38.00   0.50   15.93    --  -42.55 125.00 150.00  116
 33  ω    -71.00 -28.00   0.50   15.93    -- -102.00  61.00 150.00   86
 34  ω   -112.00 -63.00   0.50   15.93    -- -102.00 125.00  60.00   98
 35  ω   -109.00 -80.00   0.50   15.93    -- -102.00 116.00 -28.91   58
 36  ω   -112.00 -64.00   0.50   15.93    -- -102.00 125.00  30.00   96
 37  ω    -68.00 -28.00   0.50   15.93    -- -102.00 125.00-180.00   80
 38  ω    -64.00 -28.00   0.50   15.93    -- -102.00  61.00-180.00   72
 39  ω   -110.00 -78.00   0.50   15.93    -- -102.00 125.00-180.00   64
 40  ω   -163.00 -78.00   0.50   15.93    -- -102.00 -30.00  60.00  170
 41  ω   -173.00-120.00   0.50   15.93    -- -102.00 -94.00 -90.00  106
 42  ω   -167.00-122.00   0.50   15.93    -- -102.00-125.00 -30.00   90
 43  ω   -174.00 -83.00   0.50   15.93    -- -102.00 -29.00 161.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219957000
_diffrn_orient_matrix_UB_12      0.0882182000
_diffrn_orient_matrix_UB_13      0.0120469000
_diffrn_orient_matrix_UB_21      -0.1808753000
_diffrn_orient_matrix_UB_22      -0.0007701000
_diffrn_orient_matrix_UB_23      0.0222788000
_diffrn_orient_matrix_UB_31      0.0870183000
_diffrn_orient_matrix_UB_32      -0.0053506000
_diffrn_orient_matrix_UB_33      0.0619393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.335
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         12488
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0640
_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)+(0.1056P)²+0.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7214
_reflns_number_total             12488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00726b2.cif
_cod_data_source_block           adr-229-tcnq-3
_cod_depositor_comments
'Adding full bibliography for 7243354--7243355.cif.'
_cod_original_cell_volume        3115.97(13)
_cod_database_code               7243354
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C N H'
_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   0.993
_shelx_estimated_absorpt_t_min   0.823
_diffrn_oxdiff_digest_frames
;
018f86ba203e9148ed9c6f268f504b12480394613fd
;
_diffrn_oxdiff_digest_hkl
;
012a27f37a6ab494a36086ae2aa513e761c45d
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N01X-C02L \\sim N01Y-C2AA
 with sigma of 0.02
 N01X-C026 \\sim N01Y-C2
 with sigma of 0.02
 C02L-C02P \\sim C2AA-C3AA
 with sigma of 0.02
 C02P-C02M \\sim C3AA-C4AA
 with sigma of 0.02
 C02M-C02G \\sim C4AA-C5AA
 with sigma of 0.02
 C02G-C026 \\sim C5AA-C2
 with sigma of 0.02
 C026-C021 \\sim C2-C021
 with sigma of 0.02
 N01X-C02P \\sim N01Y-C3AA
 with sigma of 0.04
 N01X-C02G \\sim N01Y-C5AA
 with sigma of 0.04
 N01X-C021 \\sim N01Y-C021
 with sigma of 0.04
 C02L-C02M \\sim C2AA-C4AA
 with sigma of 0.04
 C02L-C026 \\sim C2AA-C2
 with sigma of 0.04
 C02P-C02G \\sim C3AA-C5AA
 with sigma of 0.04
 C02M-C026 \\sim C4AA-C2
 with sigma of 0.04
 C02G-C021 \\sim C5AA-C021
 with sigma of 0.04
 C02O-C02Q \\sim C1AA-C02R
 with sigma of 0.02
 C02Q-C02J \\sim C02R-C0AA
 with sigma of 0.02
 C01Z-N02B \\sim C01Z-N02C
 with sigma of 0.04
 C01Z-C02J \\sim C01Z-C0AA
 with sigma of 0.04
 N02B-C02O \\sim N02C-C1AA
 with sigma of 0.04
 N02B-C02J \\sim N02C-C0AA
 with sigma of 0.04
 C02O-C02J \\sim C1AA-C0AA
 with sigma of 0.04
 N02B-C02E \\sim N02C-C8AA
 with sigma of 0.02
 C02E-C02O \\sim C8AA-C1AA
 with sigma of 0.02
 C02E-C02Q \\sim C8AA-C02R
 with sigma of 0.04
 N005-C01C \\sim N0-C01C
 with sigma of 0.02
 N005-C01Y \\sim N0-C9AA
 with sigma of 0.02
 C01C-C012 \\sim C01C-C0
 with sigma of 0.02
 C012-C01U \\sim C0-C01V
 with sigma of 0.02
 C01U-C01W \\sim C01V-C01W
 with sigma of 0.02
 C01W-C01Y \\sim C01W-C9AA
 with sigma of 0.02
 N005-C01W \\sim N0-C01W
 with sigma of 0.04
 C01C-C01U \\sim C01C-C01V
 with sigma of 0.04
 C01C-C01Y \\sim C01C-C9AA
 with sigma of 0.04
 C012-C01W \\sim C0-C01W
 with sigma of 0.04
 C020-C022 \\sim C3-C4
 with sigma of 0.02
 C020-C02A \\sim C3-C02B
 with sigma of 0.02
 C022-N023 \\sim C4-N1
 with sigma of 0.02
 C022-C025 \\sim C4-C025
 with sigma of 0.02
 N023-C02K \\sim N1-C0BA
 with sigma of 0.02
 C02K-C02F \\sim C0BA-C1BA
 with sigma of 0.02
 C02F-C02A \\sim C1BA-C02B
 with sigma of 0.02
 C020-N023 \\sim C3-N1
 with sigma of 0.04
 C020-C02F \\sim C3-C1BA
 with sigma of 0.04
 C020-C025 \\sim C3-C025
 with sigma of 0.04
 C022-C02K \\sim C4-C0BA
 with sigma of 0.04
 C022-C02A \\sim C4-C02B
 with sigma of 0.04
 N023-C02F \\sim N1-C1BA
 with sigma of 0.04
 N023-C025 \\sim N1-C025
 with sigma of 0.04
 C02K-C02A \\sim C0BA-C02B
 with sigma of 0.04
 C02H-C02N \\sim C6AA-C7AA
 with sigma of 0.02
 C02N-C02C \\sim C7AA-C2BA
 with sigma of 0.02
 C02C-C028 \\sim C2BA-C1
 with sigma of 0.02
 C028-N01H \\sim C1-N01I
 with sigma of 0.02
 C018-C02H \\sim C018-C6AA
 with sigma of 0.04
 C018-N01H \\sim C018-N01I
 with sigma of 0.04
 C02H-C02C \\sim C6AA-C2BA
 with sigma of 0.04
 C02H-N01H \\sim C6AA-N01I
 with sigma of 0.04
 C02N-C028 \\sim C7AA-C1
 with sigma of 0.04
 C02C-N01H \\sim C2BA-N01I
 with sigma of 0.04
 N01V-C02I \\sim N01W-C5BA
 with sigma of 0.02
 C02D-C029 \\sim C4BA-C5
 with sigma of 0.02
 C01E-N01V \\sim C01E-N01W
 with sigma of 0.04
 C01E-C029 \\sim C01E-C5
 with sigma of 0.04
 N01V-C029 \\sim N01W-C5
 with sigma of 0.04
 C02I-C02D \\sim C5BA-C4BA
 with sigma of 0.04
3. Rigid bond restraints
 C2, N01Y, C2AA, C3AA, C4AA, C5AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C0AA, N02C, C8AA, C1AA, C02R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C024 \\sim N02B \\sim C02E \\sim C02O \\sim C02Q \\sim C02J: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N01X \\sim C02L \\sim C02P \\sim C02M \\sim C02G \\sim C026: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C02P \\sim C026: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim N01Y \\sim C2AA \\sim C3AA \\sim C4AA \\sim C5AA: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C0AA \\sim N02C \\sim C8AA \\sim C1AA \\sim C02R: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0AA \\sim C8AA \\sim C1AA \\sim C02R \\sim N02C: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
C0 \\sim C01V \\sim C9AA \\sim N0: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N01I \\sim C1 \\sim C2BA \\sim C7AA \\sim C6AA: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim C2BA \\sim C7AA \\sim C01D \\sim C6AA \\sim N01I: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: N005(0.6) C012(0.6) H012(0.6) C01U(0.6) H01U(0.6) H01W(0.6)
 H01A(0.4) C01Y(0.6) H01Y(0.6) C02H(0.6) H02H(0.6) C02N(0.6) H02N(0.6)
 C02C(0.6) H02C(0.6) C028(0.6) H028(0.6) N01H(0.6) N01V(0.5) C02I(0.5)
 H02I(0.5) H6A(0.5) H6B(0.5) C02D(0.5) H02D(0.5) C029(0.5) H029(0.5) N01X(0.63)
 C02L(0.63) H02L(0.63) C02P(0.63) H02P(0.63) C02M(0.63) H02M(0.63) C02G(0.63)
 H02G(0.63) C026(0.63) C020(0.57) H020(0.57) C022(0.57) N023(0.57) C02K(0.57)
 H02K(0.57) C02F(0.57) H02F(0.57) C02A(0.57) H02A(0.57) N02B(0.65) C02E(0.65)
 H02E(0.65) C02O(0.65) H02O(0.65) C02Q(0.65) H02Q(0.65) C02J(0.65) H02J(0.65)
 C2(0.37) N01Y(0.37) C2AA(0.37) H2AA(0.37) C3AA(0.37) H3AA(0.37) C4AA(0.37)
 H4AA(0.37) C5AA(0.37) H5AA(0.37) C0AA(0.35) H0AA(0.35) N02C(0.35) C8AA(0.35)
 H8AA(0.35) C1AA(0.35) H1AA(0.35) C02R(0.35) H02R(0.35) N0(0.4) C9AA(0.4)
 H9AA(0.4) C01V(0.4) H01V(0.4) C0(0.4) H0(0.4) C4(0.43) N1(0.43) C0BA(0.43)
 H0BA(0.43) C1BA(0.43) H1BA(0.43) C02B(0.43) H02B(0.43) C3(0.43) H3(0.43)
 C6AA(0.4) H6AA(0.4) C7AA(0.4) H7AA(0.4) C2BA(0.4) H2BA(0.4) C1(0.4) H1(0.4)
 N01I(0.4) C5(0.5) H5(0.5) N01W(0.5) C5BA(0.5) H5BA(0.5) C4BA(0.5) H4BA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C012(H012), C01U(H01U), C01W(H01W), C01W(H01A), C01Y(H01Y), C00B(H00B),
 C00G(H00G), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00V(H00V), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C014(H014),
 C02H(H02H), C02N(H02N), C02C(H02C), C028(H028), C01F(H01F), C02I(H02I),
 C6(H6A), C6(H6B), C02D(H02D), C029(H029), C02L(H02L), C02P(H02P), C02M(H02M),
 C02G(H02G), C020(H020), C02K(H02K), C02F(H02F), C02A(H02A), C02E(H02E),
 C02O(H02O), C02Q(H02Q), C02J(H02J), C2AA(H2AA), C3AA(H3AA), C4AA(H4AA),
 C5AA(H5AA), C0AA(H0AA), C8AA(H8AA), C1AA(H1AA), C02R(H02R), C9AA(H9AA),
 C01V(H01V), C0(H0), C0BA(H0BA), C1BA(H1BA), C02B(H02B), C3(H3), C6AA(H6AA),
 C7AA(H7AA), C2BA(H2BA), C1(H1), C5(H5), C5BA(H5BA), C4BA(H4BA)
6.b Fitted hexagon refined as free rotating group:
 N005(C01C,C012,C01U,C01W,C01Y), C01D(C02H,C02N,C02C,C028,N01H), C01O(N01V,
 C02I,C6,C02D,C029), N01X(C02L,C02P,C02M,C02G,C026), C020(C022,N023,C02K,C02F,
 C02A), C024(N02B,C02E,C02O,C02Q,C02J), C2(N01Y,C2AA,C3AA,C4AA,C5AA), C4(N1,
 C0BA,C1BA,C02B,C3)
;
_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 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.683
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N -0.4389(3) 0.41182(13) 0.66953(10) 0.0515(5) Uani 1 1 d . . . . .
N002 N 1.4495(3) 0.56627(14) 0.90003(10) 0.0579(6) Uani 1 1 d . . . . .
N003 N 0.1190(3) 0.73470(14) 0.63180(11) 0.0601(6) Uani 1 1 d . . . . .
N004 N -0.0027(3) 0.27384(14) 0.66579(11) 0.0580(6) Uani 1 1 d . . . . .
N005 N 0.1560(4) 0.1636(3) 0.4223(3) 0.056(4) Uani 0.6 1 d D . P A 1
C01C C 0.2191(3) 0.09834(13) 0.44225(10) 0.0470(6) Uani 1 1 d DG . . . .
C012 C 0.3905(4) 0.0824(2) 0.4364(3) 0.066(6) Uani 0.6 1 d DG . P A 1
H012 H 0.433641 0.037722 0.450027 0.080 Uiso 0.6 1 calc R . P A 1
C01U C 0.4988(4) 0.1317(3) 0.4105(3) 0.075(6) Uani 0.6 1 d DG . P A 1
H01U H 0.615943 0.120766 0.406485 0.091 Uiso 0.6 1 calc R . P A 1
C01W C 0.4357(4) 0.19700(15) 0.39052(12) 0.0618(8) Uani 1 1 d DG . . . .
H01W H 0.509732 0.230713 0.372847 0.074 Uiso 0.6 1 calc R . P A 1
H01A H 0.508681 0.230795 0.372553 0.074 Uiso 0.4 1 calc R . P A 2
C01Y C 0.2643(5) 0.2130(2) 0.3964(3) 0.063(5) Uani 0.6 1 d DG . P A 1
H01Y H 0.221218 0.257617 0.382751 0.075 Uiso 0.6 1 calc R . P A 1
N006 N 0.5652(3) 0.60113(14) 0.63222(11) 0.0589(6) Uani 1 1 d . . . . .
N007 N 0.9986(3) 0.69749(15) 0.90163(11) 0.0629(6) Uani 1 1 d . . . . .
C008 C 0.0095(3) 0.47381(14) 0.70803(10) 0.0400(5) Uani 1 1 d . . . . .
N009 N 0.3352(3) 0.30406(14) 0.77386(11) 0.0603(6) Uani 1 1 d . . . . .
N00A N -0.5700(3) 0.34613(15) 0.50499(11) 0.0635(6) Uani 1 1 d . . . . .
C00B C -0.0542(3) 0.54786(14) 0.71912(10) 0.0428(6) Uani 1 1 d . . . . .
H00B H -0.176354 0.552763 0.711986 0.051 Uiso 1 1 calc R . . . .
N00C N 0.4375(3) 0.36868(15) 0.93599(11) 0.0635(6) Uani 1 1 d . . . . .
C00D C 0.2428(3) 0.60532(14) 0.74969(10) 0.0420(5) Uani 1 1 d . . . . .
C00E C -0.1029(3) 0.40910(14) 0.68778(10) 0.0423(5) Uani 1 1 d . . . . .
C00F C 1.0042(3) 0.49865(15) 0.86052(10) 0.0424(5) Uani 1 1 d . . . . .
C00G C 0.3062(3) 0.53159(14) 0.73826(10) 0.0442(6) Uani 1 1 d . . . . .
H00G H 0.428571 0.526842 0.744655 0.053 Uiso 1 1 calc R . . . .
N00H N 0.6925(3) 0.66408(15) 0.78552(12) 0.0682(7) Uani 1 1 d . . . . .
C00I C 0.1153(3) 0.53637(15) 0.58683(10) 0.0434(6) Uani 1 1 d . . . . .
C00J C -0.0438(3) 0.33468(16) 0.67596(11) 0.0460(6) Uani 1 1 d . . . . .
C00K C 0.1769(3) 0.46278(15) 0.57650(10) 0.0441(6) Uani 1 1 d . . . . .
H00K H 0.298869 0.457622 0.583930 0.053 Uiso 1 1 calc R . . . .
C00L C 0.0560(3) 0.61055(15) 0.73947(10) 0.0438(6) Uani 1 1 d . . . . .
H00L H 0.010404 0.658740 0.747199 0.053 Uiso 1 1 calc R . . . .
C00M C 0.1957(3) 0.46867(15) 0.71856(10) 0.0425(5) Uani 1 1 d . . . . .
H00M H 0.241247 0.420333 0.711552 0.051 Uiso 1 1 calc R . . . .
C00N C -0.2891(3) 0.41175(14) 0.67754(10) 0.0434(6) Uani 1 1 d . . . . .
C00O C 0.8180(3) 0.50148(15) 0.84972(10) 0.0438(6) Uani 1 1 d . . . . .
H00O H 0.768819 0.548892 0.857295 0.053 Uiso 1 1 calc R . . . .
C00P C 1.1131(3) 0.56557(15) 0.88125(10) 0.0452(6) Uani 1 1 d . . . . .
C00Q C 0.7115(3) 0.43730(14) 0.82885(10) 0.0442(6) Uani 1 1 d . . . . .
H00Q H 0.588654 0.440462 0.822014 0.053 Uiso 1 1 calc R . . . .
C00R C 0.8850(3) 0.43302(15) 0.97889(10) 0.0443(6) Uani 1 1 d . . . . .
C00S C 0.3579(3) 0.66987(15) 0.77012(10) 0.0449(6) Uani 1 1 d . . . . .
C00T C -0.1189(3) 0.40476(15) 0.54499(10) 0.0447(6) Uani 1 1 d . . . . .
C00U C 0.1682(3) 0.67520(16) 0.62063(11) 0.0472(6) Uani 1 1 d . . . . .
C00V C 0.0653(3) 0.39935(15) 0.55617(10) 0.0451(6) Uani 1 1 d . . . . .
H00V H 0.110690 0.350935 0.549360 0.054 Uiso 1 1 calc R . . . .
C00W C 1.0717(3) 0.42609(15) 0.85008(10) 0.0458(6) Uani 1 1 d . . . . .
H00W H 1.194157 0.422513 0.858221 0.055 Uiso 1 1 calc R . . . .
C00X C 0.8198(3) 0.50679(15) 0.98911(10) 0.0451(6) Uani 1 1 d . . . . .
H00X H 0.697657 0.511165 0.981338 0.054 Uiso 1 1 calc R . . . .
N00Y N -0.1279(3) 0.20658(16) 0.50032(13) 0.0753(8) Uani 1 1 d . . . . .
C00Z C 1.0477(3) 0.63789(17) 0.89197(11) 0.0487(6) Uani 1 1 d . . . . .
C010 C -0.1806(3) 0.47838(15) 0.55573(10) 0.0454(6) Uani 1 1 d . . . . .
H010 H -0.302619 0.483494 0.548670 0.054 Uiso 1 1 calc R . . . .
C011 C -0.0692(3) 0.54157(15) 0.57583(10) 0.0444(6) Uani 1 1 d . . . . .
H011 H -0.114681 0.589956 0.582687 0.053 Uiso 1 1 calc R . . . .
C013 C 0.2296(3) 0.60242(15) 0.60800(11) 0.0448(6) Uani 1 1 d . . . . .
C014 C 0.9656(3) 0.36204(16) 0.82883(11) 0.0465(6) Uani 1 1 d . . . . .
H014 H 1.014468 0.314492 0.821704 0.056 Uiso 1 1 calc R . . . .
C015 C 1.2994(3) 0.56507(15) 0.89182(11) 0.0471(6) Uani 1 1 d . . . . .
C016 C 0.4147(3) 0.59998(15) 0.62091(11) 0.0476(6) Uani 1 1 d . . . . .
C017 C -0.2355(3) 0.33935(16) 0.52336(11) 0.0486(6) Uani 1 1 d . . . . .
C018 C -0.0376(3) 0.00120(15) 0.43973(12) 0.0477(6) Uani 1 1 d D . . . .
C019 C 0.7733(3) 0.36747(16) 0.95795(11) 0.0471(6) Uani 1 1 d . . . . .
C01A C 0.7800(3) 0.36530(14) 0.81698(10) 0.0434(6) Uani 1 1 d . . . . .
N01B N 0.2608(4) 0.80535(16) 0.79372(12) 0.0711(7) Uani 1 1 d . . . . .
C01D C -0.0775(3) 0.00212(13) 0.37635(9) 0.0481(6) Uani 1 1 d . U . . .
C02H C -0.0617(4) -0.06134(15) 0.33680(14) 0.0528(13) Uani 0.6 1 d DG . P B 1
H02H H -0.018417 -0.106169 0.350079 0.063 Uiso 0.6 1 calc R . P B 1
C02N C -0.1092(7) -0.0592(3) 0.27781(12) 0.0745(17) Uani 0.6 1 d DG . P B 1
H02N H -0.098376 -0.102586 0.250778 0.089 Uiso 0.6 1 calc R . P B 1
C02C C -0.1724(8) 0.0064(4) 0.25837(11) 0.085(4) Uani 0.6 1 d DG . P B 1
H02C H -0.204906 0.007826 0.218059 0.102 Uiso 0.6 1 calc R . P B 1
C028 C -0.1882(8) 0.0698(3) 0.29792(19) 0.064(3) Uani 0.6 1 d DG . P B 1
H028 H -0.231479 0.114656 0.284641 0.077 Uiso 0.6 1 calc R . P B 1
N01H N -0.1407(5) 0.06770(14) 0.35691(17) 0.0457(15) Uani 0.6 1 d DG . P B 1
C01E C -0.1418(3) -0.04668(15) 0.46869(12) 0.0489(6) Uani 1 1 d D . . . .
C01F C 0.9286(3) 0.57030(15) 1.00958(10) 0.0444(6) Uani 1 1 d . . . . .
H01F H 0.880816 0.618150 1.016496 0.053 Uiso 1 1 calc R . . . .
C01G C 0.3012(3) 0.74412(16) 0.78259(12) 0.0503(6) Uani 1 1 d . . . . .
C01I C 0.6702(3) 0.29922(15) 0.79343(11) 0.0487(6) Uani 1 1 d . . . . .
C01J C -0.4203(4) 0.34377(16) 0.51309(12) 0.0523(6) Uani 1 1 d . . . . .
C01K C -0.1764(3) 0.26617(18) 0.51121(13) 0.0556(7) Uani 1 1 d . . . . .
C01L C 0.5877(3) 0.36922(16) 0.94599(11) 0.0505(6) Uani 1 1 d . . . . .
C01M C 0.1034(3) 0.04783(15) 0.47142(12) 0.0507(6) Uani 1 1 d . . . . .
C01N C 0.4843(3) 0.30222(15) 0.78182(12) 0.0496(6) Uani 1 1 d . . . . .
C01O C -0.2863(3) -0.09838(14) 0.43567(11) 0.0528(7) Uani 1 1 d . . . . .
N01V N -0.4406(5) -0.06836(14) 0.4161(3) 0.073(4) Uani 0.5 1 d DG . P C 1
C02I C -0.5784(4) -0.1164(2) 0.3848(3) 0.090(4) Uani 0.5 1 d DG . P C 1
H02I H -0.683840 -0.095876 0.371392 0.108 Uiso 0.5 1 calc R . P C 1
C6 C -0.5620(4) -0.19445(18) 0.37294(14) 0.0775(10) Uani 1 1 d G . . C .
H6A H -0.656200 -0.227284 0.351511 0.093 Uiso 0.5 1 calc R . P D 1
H6B H -0.661085 -0.225158 0.352461 0.093 Uiso 0.5 1 calc R . P E 2
C02D C -0.4077(5) -0.22447(13) 0.3925(3) 0.057(3) Uani 0.5 1 d DG . P C 1
H02D H -0.396506 -0.277824 0.384424 0.069 Uiso 0.5 1 calc R . P C 1
C029 C -0.2699(4) -0.17644(16) 0.4239(2) 0.052(2) Uani 0.5 1 d DG . P C 1
H029 H -0.164450 -0.196956 0.437217 0.063 Uiso 0.5 1 calc R . P C 1
C01P C 0.5425(3) 0.66594(16) 0.77907(12) 0.0519(6) Uani 1 1 d . . . . .
C01Q C 0.8331(4) 0.29336(18) 0.94915(12) 0.0564(7) Uani 1 1 d . . . . .
N01R N 0.8770(4) 0.23223(17) 0.94212(14) 0.0823(8) Uani 1 1 d . . . . .
N01S N 0.7867(4) 0.16808(17) 0.77167(14) 0.0825(8) Uani 1 1 d . . . . .
C01T C 0.7354(4) 0.22721(17) 0.78131(13) 0.0575(7) Uani 1 1 d . . . . .
N01X N 1.3670(6) 0.0478(2) 0.91683(19) 0.0588(12) Uani 0.63 1 d D U P F 1
C02L C 1.4794(5) 0.0906(2) 0.8875(2) 0.0743(18) Uani 0.63 1 d DG U P F 1
H02L H 1.597353 0.078785 0.886762 0.089 Uiso 0.63 1 calc R . P F 1
C02P C 1.4193(6) 0.1508(3) 0.8594(2) 0.088(2) Uani 0.63 1 d DG U P F 1
H02P H 1.496108 0.180069 0.839373 0.106 Uiso 0.63 1 calc R . P F 1
C02M C 1.2467(6) 0.1681(3) 0.8605(2) 0.091(2) Uani 0.63 1 d DG U P F 1
H02M H 1.205584 0.209249 0.841288 0.109 Uiso 0.63 1 calc R . P F 1
C02G C 1.1343(5) 0.1253(3) 0.8898(3) 0.073(2) Uani 0.63 1 d DG U P F 1
H02G H 1.016303 0.137146 0.890592 0.087 Uiso 0.63 1 calc R . P F 1
C026 C 1.1944(6) 0.0651(3) 0.9180(2) 0.0516(13) Uani 0.63 1 d DG U P F 1
C01Z C 0.9426(4) -0.02347(18) 0.94029(16) 0.0715(9) Uani 1 1 d D . . . .
C020 C 1.2608(8) 0.1859(4) 1.0328(4) 0.058(2) Uani 0.57 1 d D . P G 1
H020 H 1.145294 0.198286 1.021228 0.069 Uiso 0.57 1 calc R . P G 1
C022 C 1.2932(8) 0.1100(3) 1.0368(3) 0.060(3) Uani 0.57 1 d DG . P G 1
N023 N 1.4622(9) 0.0920(3) 1.0537(2) 0.0668(17) Uani 0.57 1 d DG . P G 1
C02K C 1.5987(8) 0.1498(4) 1.0668(3) 0.071(2) Uani 0.57 1 d DG . P G 1
H02K H 1.714167 0.137433 1.078351 0.085 Uiso 0.57 1 calc R . P G 1
C02F C 1.5662(10) 0.2257(4) 1.0628(4) 0.072(3) Uani 0.57 1 d DG . P G 1
H02F H 1.659514 0.265222 1.071705 0.087 Uiso 0.57 1 calc R . P G 1
C02A C 1.3973(11) 0.2438(3) 1.0458(4) 0.075(3) Uani 0.57 1 d DG . P G 1
H02A H 1.375079 0.295650 1.043143 0.090 Uiso 0.57 1 calc R . P G 1
C021 C 1.0915(4) 0.02864(18) 0.95808(17) 0.0745(9) Uani 1 1 d D . . . .
C024 C 0.8837(4) -0.05048(16) 0.87866(10) 0.0751(9) Uani 1 1 d . U . . .
N02B N 0.8983(5) -0.12402(15) 0.85219(16) 0.093(2) Uani 0.65 1 d DG U P H 1
C02E C 0.8343(6) -0.14446(17) 0.79401(17) 0.0706(19) Uani 0.65 1 d DG U P H 1
H02E H 0.844257 -0.194727 0.775917 0.085 Uiso 0.65 1 calc R . P H 1
C02O C 0.7556(6) -0.0913(2) 0.76230(12) 0.0851(18) Uani 0.65 1 d DG U P H 1
H02O H 0.711797 -0.105316 0.722541 0.102 Uiso 0.65 1 calc R . P H 1
C02Q C 0.7409(6) -0.0178(2) 0.78878(12) 0.099(2) Uani 0.65 1 d DG U P H 1
H02Q H 0.687172 0.018498 0.767107 0.118 Uiso 0.65 1 calc R . P H 1
C02J C 0.8050(5) 0.00264(15) 0.84696(12) 0.0622(12) Uani 0.65 1 d DG U P H 1
H02J H 0.795008 0.052903 0.865048 0.075 Uiso 0.65 1 calc R . P H 1
C025 C 1.1488(5) 0.05153(19) 1.01723(17) 0.0753(9) Uani 1 1 d D . . . .
C2 C 1.1679(17) 0.0561(9) 0.9064(6) 0.126(7) Uani 0.37 1 d D U P F 2
N01Y N 1.3388(17) 0.0392(9) 0.9006(6) 0.169(8) Uani 0.37 1 d DG U P F 2
C2AA C 1.4319(11) 0.0737(8) 0.8612(6) 0.150(7) Uani 0.37 1 d DG U P F 2
H2AA H 1.548675 0.062178 0.857287 0.181 Uiso 0.37 1 calc R . P F 2
C3AA C 1.3541(13) 0.1251(6) 0.8276(5) 0.130(5) Uani 0.37 1 d DG U P F 2
H3AA H 1.417760 0.148737 0.800696 0.156 Uiso 0.37 1 calc R . P F 2
C4AA C 1.1833(14) 0.1420(5) 0.8334(5) 0.130(6) Uani 0.37 1 d DG U P F 2
H4AA H 1.130109 0.177175 0.810402 0.156 Uiso 0.37 1 calc R . P F 2
C5AA C 1.0902(13) 0.1075(7) 0.8728(6) 0.120(6) Uani 0.37 1 d DG U P F 2
H5AA H 0.973369 0.119055 0.876698 0.144 Uiso 0.37 1 calc R . P F 2
C0AA C 0.7146(14) -0.0373(7) 0.8569(7) 0.128(5) Uani 0.35 1 d D U P H 2
H0AA H 0.652129 -0.001865 0.878301 0.154 Uiso 0.35 1 calc R . P H 2
N02C N 0.9632(17) -0.1094(7) 0.8538(7) 0.112(4) Uani 0.35 1 d D U P H 2
C8AA C 0.892(2) -0.1383(12) 0.7951(9) 0.140(6) Uani 0.35 1 d D U P H 2
H8AA H 0.963334 -0.162343 0.769152 0.168 Uiso 0.35 1 calc R . P H 2
C1AA C 0.718(2) -0.1305(9) 0.7770(8) 0.127(5) Uani 0.35 1 d D U P H 2
H1AA H 0.655104 -0.163286 0.745237 0.152 Uiso 0.35 1 calc R . P H 2
C02R C 0.6405(18) -0.0738(9) 0.8067(7) 0.133(5) Uani 0.35 1 d D U P H 2
H02R H 0.530049 -0.060235 0.790688 0.160 Uiso 0.35 1 calc R . P H 2
N0 N 0.3874(9) 0.0826(4) 0.4347(4) 0.054(6) Uani 0.4 1 d D U P A 2
C9AA C 0.4926(10) 0.1316(5) 0.4105(5) 0.055(7) Uani 0.4 1 d D U P A 2
H9AA H 0.609953 0.120474 0.407154 0.067 Uiso 0.4 1 calc R . P A 2
C01V C 0.2710(13) 0.2098(6) 0.3981(5) 0.065(7) Uani 0.4 1 d D U P A 2
H01V H 0.225791 0.254597 0.385555 0.078 Uiso 0.4 1 calc R . P A 2
C0 C 0.1668(11) 0.1617(6) 0.4228(6) 0.051(7) Uani 0.4 1 d D U P A 2
H0 H 0.050100 0.173630 0.426498 0.061 Uiso 0.4 1 calc R . P A 2
C4 C 1.3001(10) 0.1101(6) 1.0248(6) 0.092(6) Uani 0.43 1 d D . P G 2
N1 N 1.4628(12) 0.0807(5) 1.0280(5) 0.147(6) Uani 0.43 1 d DG . P G 2
C0BA C 1.6147(10) 0.1297(6) 1.0438(6) 0.146(8) Uani 0.43 1 d DG . P G 2
H0BA H 1.725884 0.109677 1.045972 0.176 Uiso 0.43 1 calc R . P G 2
C1BA C 1.6041(14) 0.2081(6) 1.0565(6) 0.105(6) Uani 0.43 1 d DG . P G 2
H1BA H 1.707976 0.241644 1.067290 0.126 Uiso 0.43 1 calc R . P G 2
C02B C 1.4415(17) 0.2375(5) 1.0533(7) 0.074(4) Uani 0.43 1 d DG . P G 2
H02B H 1.434206 0.291071 1.061967 0.089 Uiso 0.43 1 calc R . P G 2
C3 C 1.2895(13) 0.1885(6) 1.0375(7) 0.089(5) Uani 0.43 1 d DG . P G 2
H3 H 1.178342 0.208531 1.035325 0.107 Uiso 0.43 1 calc R . P G 2
C6AA C 0.0336(18) -0.0255(9) 0.3396(4) 0.118(5) Uani 0.4 1 d D U P B 2
H6AA H 0.133594 -0.049465 0.353546 0.142 Uiso 0.4 1 calc R . P B 2
C7AA C -0.0030(19) -0.0179(9) 0.2814(5) 0.130(5) Uani 0.4 1 d D U P B 2
H7AA H 0.063648 -0.041438 0.253629 0.156 Uiso 0.4 1 calc R . P B 2
C2BA C -0.133(2) 0.0231(10) 0.2649(5) 0.072(4) Uani 0.4 1 d D U P B 2
H2BA H -0.166820 0.028733 0.225272 0.086 Uiso 0.4 1 calc R . P B 2
C1 C -0.213(2) 0.0556(8) 0.3075(6) 0.085(5) Uani 0.4 1 d D U P B 2
H1 H -0.300297 0.088185 0.296447 0.102 Uiso 0.4 1 calc R . P B 2
N01I N -0.1867(13) 0.0484(6) 0.3630(4) 0.079(3) Uani 0.4 1 d D U P B 2
C5 C -0.2563(12) -0.1663(5) 0.4045(5) 0.094(4) Uani 0.5 1 d D . P C 2
H5 H -0.140001 -0.180320 0.403799 0.113 Uiso 0.5 1 calc R . P C 2
N01W N -0.4445(8) -0.0760(4) 0.4357(4) 0.065(2) Uani 0.5 1 d D . P C 2
C5BA C -0.5705(11) -0.1233(5) 0.4055(5) 0.082(3) Uani 0.5 1 d D . P C 2
H5BA H -0.684844 -0.106803 0.405903 0.098 Uiso 0.5 1 calc R . P C 2
C4BA C -0.3954(12) -0.2141(6) 0.3742(6) 0.103(4) Uani 0.5 1 d D . P C 2
H4BA H -0.373353 -0.261502 0.353918 0.123 Uiso 0.5 1 calc R . P C 2
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'
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
C01C N005 C01Y 120.0 . . ?
N005 C01C C01M 119.1(2) . . ?
C012 C01C N005 120.0 . . ?
C012 C01C C01M 120.8(2) . . ?
N0 C01C C01M 121.8(3) . . ?
C0 C01C C01M 121.8(4) . . ?
C0 C01C N0 116.3(5) . . ?
C01C C012 C01U 120.0 . . ?
C01W C01U C012 120.0 . . ?
C01U C01W C01Y 120.0 . . ?
C01V C01W C9AA 115.4(6) . . ?
C01W C01Y N005 120.0 . . ?
C00B C008 C00M 117.9(2) . . ?
C00E C008 C00B 121.5(2) . . ?
C00E C008 C00M 120.5(2) . . ?
C00L C00B C008 121.2(2) . . ?
C00G C00D C00L 117.9(2) . . ?
C00S C00D C00G 120.9(2) . . ?
C00S C00D C00L 121.2(2) . . ?
C008 C00E C00J 123.0(2) . . ?
C008 C00E C00N 122.2(2) . . ?
C00J C00E C00N 114.9(2) . . ?
C00P C00F C00O 120.2(2) . . ?
C00P C00F C00W 122.1(2) . . ?
C00W C00F C00O 117.8(2) . . ?
C00M C00G C00D 121.3(2) . . ?
C00K C00I C011 117.5(2) . . ?
C013 C00I C00K 122.0(2) . . ?
C013 C00I C011 120.4(2) . . ?
N004 C00J C00E 177.4(3) . . ?
C00V C00K C00I 121.6(2) . . ?
C00B C00L C00D 120.8(2) . . ?
C00G C00M C008 120.9(2) . . ?
N001 C00N C00E 178.2(3) . . ?
C00Q C00O C00F 120.7(2) . . ?
C00F C00P C00Z 122.6(2) . . ?
C00F C00P C015 121.7(2) . . ?
C00Z C00P C015 115.7(2) . . ?
C00O C00Q C01A 121.3(2) . . ?
C00X C00R C01F 117.1(2) . 2_767 ?
C019 C00R C00X 121.6(2) . . ?
C019 C00R C01F 121.3(2) . 2_767 ?
C00D C00S C01G 123.0(2) . . ?
C00D C00S C01P 121.8(2) . . ?
C01G C00S C01P 115.2(2) . . ?
C010 C00T C00V 117.6(2) . . ?
C017 C00T C00V 121.2(2) . . ?
C017 C00T C010 121.2(2) . . ?
N003 C00U C013 179.0(3) . . ?
C00K C00V C00T 120.8(2) . . ?
C014 C00W C00F 121.5(2) . . ?
C01F C00X C00R 121.4(2) . . ?
N007 C00Z C00P 178.1(3) . . ?
C011 C010 C00T 121.6(2) . . ?
C010 C011 C00I 121.0(2) . . ?
C00I C013 C00U 122.3(2) . . ?
C00I C013 C016 122.6(2) . . ?
C00U C013 C016 115.1(2) . . ?
C00W C014 C01A 120.6(2) . . ?
N002 C015 C00P 178.5(3) . . ?
N006 C016 C013 177.2(3) . . ?
C00T C017 C01J 121.7(2) . . ?
C01K C017 C00T 122.1(2) . . ?
C01K C017 C01J 116.2(2) . . ?
C01E C018 C01D 120.0(2) . . ?
C01M C018 C01D 120.9(2) . . ?
C01M C018 C01E 119.2(2) . . ?
C00R C019 C01L 122.5(2) . . ?
C00R C019 C01Q 122.9(2) . . ?
C01Q C019 C01L 114.6(2) . . ?
C00Q C01A C014 118.0(2) . . ?
C01I C01A C00Q 121.3(2) . . ?
C01I C01A C014 120.6(2) . . ?
C02H C01D C018 122.0(2) . . ?
C02H C01D N01H 120.0 . . ?
N01H C01D C018 117.9(2) . . ?
C6AA C01D C018 120.4(5) . . ?
N01I C01D C018 113.5(5) . . ?
N01I C01D C6AA 123.0(7) . . ?
C01D C02H C02N 120.0 . . ?
C02C C02N C02H 120.0 . . ?
C02N C02C C028 120.0 . . ?
C02C C028 N01H 120.0 . . ?
C028 N01H C01D 120.0 . . ?
C018 C01E C01M 119.9(2) . 2_556 ?
C018 C01E C01O 119.9(2) . . ?
C01M C01E C01O 120.1(2) 2_556 . ?
C00X C01F C00R 121.5(2) . 2_767 ?
N01B C01G C00S 177.6(3) . . ?
C01A C01I C01N 120.7(2) . . ?
C01A C01I C01T 122.3(2) . . ?
C01T C01I C01N 117.0(2) . . ?
N00A C01J C017 178.9(3) . . ?
N00Y C01K C017 178.8(3) . . ?
N00C C01L C019 178.3(3) . . ?
C018 C01M C01C 120.9(2) . . ?
C018 C01M C01E 120.9(2) . 2_556 ?
C01E C01M C01C 118.2(2) 2_556 . ?
N009 C01N C01I 178.3(3) . . ?
N01V C01O C01E 119.2(2) . . ?
N01V C01O C029 120.0 . . ?
C029 C01O C01E 120.8(2) . . ?
C5 C01O C01E 121.5(4) . . ?
N01W C01O C01E 117.1(4) . . ?
N01W C01O C5 121.3(5) . . ?
C02I N01V C01O 120.0 . . ?
N01V C02I C6 120.0 . . ?
C02D C6 C02I 120.0 . . ?
C4BA C6 C5BA 111.7(5) . . ?
C029 C02D C6 120.0 . . ?
C02D C029 C01O 120.0 . . ?
N00H C01P C00S 178.4(3) . . ?
N01R C01Q C019 178.1(3) . . ?
N01S C01T C01I 179.2(3) . . ?
C02L N01X C026 120.0 . . ?
C02P C02L N01X 120.0 . . ?
C02L C02P C02M 120.0 . . ?
C02G C02M C02P 120.0 . . ?
C02M C02G C026 120.0 . . ?
N01X C026 C021 117.8(3) . . ?
C02G C026 N01X 120.0 . . ?
C02G C026 C021 121.2(3) . . ?
C021 C01Z C024 122.3(3) . . ?
C025 C01Z C021 118.3(3) 2_757 . ?
C025 C01Z C024 119.3(3) 2_757 . ?
C022 C020 C02A 120.0 . . ?
C020 C022 C025 117.3(5) . . ?
N023 C022 C020 120.0 . . ?
N023 C022 C025 122.4(5) . . ?
C022 N023 C02K 120.0 . . ?
N023 C02K C02F 120.0 . . ?
C02A C02F C02K 120.0 . . ?
C02F C02A C020 120.0 . . ?
C01Z C021 C026 123.9(4) . . ?
C01Z C021 C2 111.0(7) . . ?
C025 C021 C026 114.8(4) . . ?
C025 C021 C01Z 121.3(3) . . ?
C025 C021 C2 127.7(7) . . ?
N02B C024 C01Z 124.5(2) . . ?
N02B C024 C02J 120.0 . . ?
C02J C024 C01Z 115.5(2) . . ?
C0AA C024 C01Z 117.6(6) . . ?
N02C C024 C01Z 117.1(7) . . ?
N02C C024 C0AA 120.3(9) . . ?
C02E N02B C024 120.0 . . ?
N02B C02E C02O 120.0 . . ?
C02Q C02O C02E 120.0 . . ?
C02O C02Q C02J 120.0 . . ?
C02Q C02J C024 120.0 . . ?
C01Z C025 C022 117.0(4) 2_757 . ?
C01Z C025 C021 120.4(3) 2_757 . ?
C01Z C025 C4 128.3(6) 2_757 . ?
C021 C025 C022 122.4(4) . . ?
C021 C025 C4 111.2(6) . . ?
N01Y C2 C021 115.7(9) . . ?
N01Y C2 C5AA 120.0 . . ?
C5AA C2 C021 123.1(9) . . ?
C2AA N01Y C2 120.0 . . ?
C3AA C2AA N01Y 120.0 . . ?
C2AA C3AA C4AA 120.0 . . ?
C5AA C4AA C3AA 120.0 . . ?
C4AA C5AA C2 120.0 . . ?
C02R C0AA C024 120.4(10) . . ?
C024 N02C C8AA 115.3(12) . . ?
C1AA C8AA N02C 119.1(17) . . ?
C02R C1AA C8AA 117.4(16) . . ?
C0AA C02R C1AA 121.9(14) . . ?
C9AA N0 C01C 120.5(5) . . ?
N0 C9AA C01W 122.3(6) . . ?
C01W C01V C0 122.5(8) . . ?
C01C C0 C01V 123.0(8) . . ?
N1 C4 C025 114.7(7) . . ?
N1 C4 C3 120.0 . . ?
C3 C4 C025 124.5(7) . . ?
C4 N1 C0BA 120.0 . . ?
N1 C0BA C1BA 120.0 . . ?
C02B C1BA C0BA 120.0 . . ?
C1BA C02B C3 120.0 . . ?
C02B C3 C4 120.0 . . ?
C01D C6AA C7AA 118.0(9) . . ?
C2BA C7AA C6AA 118.7(10) . . ?
C1 C2BA C7AA 115.4(10) . . ?
N01I C1 C2BA 128.1(11) . . ?
C01D N01I C1 114.9(8) . . ?
C01O C5 C4BA 120.2(8) . . ?
C01O N01W C5BA 115.6(7) . . ?
N01W C5BA C6 129.9(8) . . ?
C6 C4BA C5 121.2(8) . . ?
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
N001 C00N 1.149(3) . ?
N002 C015 1.150(3) . ?
N003 C00U 1.154(3) . ?
N004 C00J 1.148(3) . ?
N005 C01C 1.3900 . ?
N005 C01Y 1.3900 . ?
C01C C012 1.3900 . ?
C01C C01M 1.482(3) . ?
C01C N0 1.373(8) . ?
C01C C0 1.325(9) . ?
C012 C01U 1.3900 . ?
C01U C01W 1.3900 . ?
C01W C01Y 1.3900 . ?
C01W C9AA 1.374(8) . ?
C01W C01V 1.333(10) . ?
N006 C016 1.159(3) . ?
N007 C00Z 1.150(3) . ?
C008 C00B 1.436(4) . ?
C008 C00E 1.382(3) . ?
C008 C00M 1.440(3) . ?
N009 C01N 1.148(3) . ?
N00A C01J 1.153(3) . ?
C00B C00L 1.348(3) . ?
N00C C01L 1.154(3) . ?
C00D C00G 1.430(3) . ?
C00D C00L 1.445(3) . ?
C00D C00S 1.392(3) . ?
C00E C00J 1.429(4) . ?
C00E C00N 1.434(3) . ?
C00F C00O 1.436(3) . ?
C00F C00P 1.399(4) . ?
C00F C00W 1.423(4) . ?
C00G C00M 1.349(3) . ?
N00H C01P 1.153(3) . ?
C00I C00K 1.419(3) . ?
C00I C011 1.429(3) . ?
C00I C013 1.411(4) . ?
C00K C00V 1.362(3) . ?
C00O C00Q 1.354(3) . ?
C00P C00Z 1.412(4) . ?
C00P C015 1.431(4) . ?
C00Q C01A 1.421(4) . ?
C00R C00X 1.434(4) . ?
C00R C019 1.393(4) . ?
C00R C01F 1.439(3) 2_767 ?
C00S C01G 1.420(4) . ?
C00S C01P 1.423(4) . ?
C00T C00V 1.428(3) . ?
C00T C010 1.421(4) . ?
C00T C017 1.415(4) . ?
C00U C013 1.412(4) . ?
C00W C014 1.353(4) . ?
C00X C01F 1.353(4) . ?
N00Y C01K 1.152(4) . ?
C010 C011 1.357(4) . ?
C013 C016 1.430(3) . ?
C014 C01A 1.433(3) . ?
C017 C01J 1.428(4) . ?
C017 C01K 1.409(4) . ?
C018 C01D 1.479(3) . ?
C018 C01E 1.398(4) . ?
C018 C01M 1.397(3) . ?
C019 C01L 1.431(4) . ?
C019 C01Q 1.418(4) . ?
C01A C01I 1.406(4) . ?
N01B C01G 1.155(4) . ?
C01D C02H 1.3900 . ?
C01D N01H 1.3900 . ?
C01D C6AA 1.356(10) . ?
C01D N01I 1.255(9) . ?
C02H C02N 1.3900 . ?
C02N C02C 1.3900 . ?
C02C C028 1.3900 . ?
C028 N01H 1.3900 . ?
C01E C01M 1.399(4) 2_556 ?
C01E C01O 1.470(3) . ?
C01I C01N 1.435(4) . ?
C01I C01T 1.411(4) . ?
C01O N01V 1.3900 . ?
C01O C029 1.3900 . ?
C01O C5 1.378(10) . ?
C01O N01W 1.310(8) . ?
N01V C02I 1.3900 . ?
C02I C6 1.3900 . ?
C6 C02D 1.3900 . ?
C6 C5BA 1.401(11) . ?
C6 C4BA 1.354(11) . ?
C02D C029 1.3900 . ?
C01Q N01R 1.153(4) . ?
N01S C01T 1.150(4) . ?
N01X C02L 1.3900 . ?
N01X C026 1.3900 . ?
C02L C02P 1.3900 . ?
C02P C02M 1.3900 . ?
C02M C02G 1.3900 . ?
C02G C026 1.3900 . ?
C026 C021 1.462(4) . ?
C01Z C021 1.407(4) . ?
C01Z C024 1.473(4) . ?
C01Z C025 1.390(4) 2_757 ?
C020 C022 1.3900 . ?
C020 C02A 1.3900 . ?
C022 N023 1.3900 . ?
C022 C025 1.455(6) . ?
N023 C02K 1.3900 . ?
C02K C02F 1.3900 . ?
C02F C02A 1.3900 . ?
C021 C025 1.406(5) . ?
C021 C2 1.510(9) . ?
C024 N02B 1.3900 . ?
C024 C02J 1.3900 . ?
C024 C0AA 1.392(10) . ?
C024 N02C 1.354(13) . ?
N02B C02E 1.3900 . ?
C02E C02O 1.3900 . ?
C02O C02Q 1.3900 . ?
C02Q C02J 1.3900 . ?
C025 C4 1.478(8) . ?
C2 N01Y 1.3900 . ?
C2 C5AA 1.3900 . ?
N01Y C2AA 1.3900 . ?
C2AA C3AA 1.3900 . ?
C3AA C4AA 1.3900 . ?
C4AA C5AA 1.3900 . ?
C0AA C02R 1.319(14) . ?
N02C C8AA 1.439(16) . ?
C8AA C1AA 1.381(15) . ?
C1AA C02R 1.365(14) . ?
N0 C9AA 1.350(9) . ?
C01V C0 1.342(9) . ?
C4 N1 1.3900 . ?
C4 C3 1.3900 . ?
N1 C0BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C1BA C02B 1.3900 . ?
C02B C3 1.3900 . ?
C6AA C7AA 1.381(12) . ?
C7AA C2BA 1.328(12) . ?
C2BA C1 1.327(11) . ?
C1 N01I 1.310(11) . ?
C5 C4BA 1.385(9) . ?
N01W C5BA 1.314(9) . ?
