#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:25:59 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243355.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_7243355
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         '0.5(C36 H24 N6), 1.75(C12 H4 N4)'
_chemical_formula_sum            'C39 H19 N10'
_chemical_formula_weight         627.64
_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             2021-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.4080(10)
_cell_angle_beta                 96.9700(10)
_cell_angle_gamma                94.6330(10)
_cell_formula_units_Z            4
_cell_length_a                   7.74030(10)
_cell_length_b                   17.6776(2)
_cell_length_c                   23.7797(2)
_cell_measurement_reflns_used    17528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3940
_cell_measurement_theta_min      3.3180
_cell_volume                     3194.85(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  12.00   0.50    6.51    --  -47.20  91.00 -27.00  160
  2  ω    -35.00  22.00   0.50    6.51    --  -47.20  37.00 -90.00  114
  3  ω    -58.00 -32.00   0.50   12.83    -- -102.00 103.00-163.14   52
  4  ω    -70.00 -30.00   0.50   12.83    -- -102.00  61.00 -90.00   80
  5  ω    -70.00 -34.00   0.50   12.83    -- -102.00  61.00 -60.00   72
  6  ω    -66.00 -41.00   0.50   12.83    -- -102.00  61.00   0.00   50
  7  ω    -93.00 -67.00   0.50   12.83    -- -102.00  91.00 -27.00   52
  8  ω   -106.00 -62.00   0.50   12.83    -- -102.00 103.00-163.14   88
  9  ω    -64.00 -38.00   0.50   12.83    -- -102.00  61.00-180.00   52
 10  ω   -157.00 -80.00   0.50   12.83    -- -102.00 -91.00-140.00  154
 11  ω   -111.00 -74.00   0.50    6.51    --  -47.20-125.00 -60.00   74
 12  ω   -115.00 -88.00   0.50   12.83    -- -102.00 -94.00 -30.00   54
 13  ω   -120.00 -95.00   0.50    6.51    --  -47.20-125.00  90.00   50
 14  ω   -175.00-141.00   0.50   12.83    -- -102.00 -94.00 -30.00   68
 15  ω   -165.00-121.00   0.50   12.83    -- -102.00 -61.00 -90.00   88
 16  ω    -71.00 -42.00   0.50   12.83    -- -102.00  61.00  90.00   58
 17  ω    -64.00 -39.00   0.50   12.83    -- -102.00  77.00 120.00   50
 18  ω   -124.00 -77.00   0.50   12.83    -- -102.00  77.00 120.00   94
 19  ω    -20.00  57.00   0.50    6.51    --   47.20 -91.00-140.00  154
 20  ω     45.00  70.00   0.50   12.83    --  104.75 -91.00-140.00   50
 21  ω     61.00 105.00   0.50   12.83    --  104.75 -94.00-120.00   88
 22  ω     81.00 106.00   0.50   12.83    --  104.75-125.00-180.00   50
 23  ω     34.00  80.00   0.50   12.83    --  104.75-125.00-180.00   92
 24  ω     32.00 108.00   0.50   12.83    --  104.75-125.00 -90.00  152
 25  ω     81.00 106.00   0.50   12.83    --  104.75 -94.00  30.00   50
 26  ω     47.00  98.00   0.50   12.83    --  104.75 -94.00  90.00  102
 27  ω     35.00 103.00   0.50   12.83    --  104.75 -94.00   0.00  136
 28  ω     46.00 112.00   0.50   12.83    --  104.75-125.00 -30.00  132
 29  ω     32.00  60.00   0.50   12.83    --  104.75 -94.00  30.00   56
 30  ω    -16.00  32.00   0.50    6.51    --   47.20 -37.00 120.00   96
 31  ω    -26.00  13.00   0.50    6.51    --   47.20 -19.00  60.00   78
 32  ω    -24.00   1.00   0.50    6.51    --   47.20 -19.00 -30.00   50
 33  ω    -11.00  38.00   0.50    6.51    --   47.20 -37.00 -90.00   98
 34  ω     92.00 139.00   0.50   12.83    --  104.75  30.00   0.00   94
 35  ω    143.00 177.00   0.50   12.83    --  104.75  30.00   0.00   68
 36  ω    113.00 151.00   0.50   12.83    --  104.75  91.00 -27.00   76
 37  ω    102.00 178.00   0.50   12.83    --  104.75 125.00 -90.00  152
 38  ω    109.00 177.00   0.50   12.83    --  104.75  30.00  90.00  136
 39  ω     86.00 167.00   0.50   12.83    --  104.75  77.00 -60.00  162
 40  ω     96.00 176.00   0.50   12.83    --  104.75  30.00  60.00  160
 41  ω    -20.00   8.00   0.50    6.51    --   47.20 -19.00-150.00   56
;
_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      0.0839679000
_diffrn_orient_matrix_UB_12      -0.0757925000
_diffrn_orient_matrix_UB_13      -0.0089308000
_diffrn_orient_matrix_UB_21      0.1398918000
_diffrn_orient_matrix_UB_22      0.0279098000
_diffrn_orient_matrix_UB_23      0.0515137000
_diffrn_orient_matrix_UB_31      -0.1181365000
_diffrn_orient_matrix_UB_32      -0.0351853000
_diffrn_orient_matrix_UB_33      0.0398937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41505
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_min         2.962
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'bluish blue'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         12782
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1113P)²+0.5653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9328
_reflns_number_total             12782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00726b2.cif
_cod_data_source_block           adr-277-tcnq-hpyb-3
_cod_depositor_comments
'Adding full bibliography for 7243354--7243355.cif.'
_cod_original_cell_volume        3194.84(6)
_cod_database_code               7243355
_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   0.880
_diffrn_oxdiff_digest_frames
;
010be7f3d78d0296d6988b31308b4f38b800025d611
;
_diffrn_oxdiff_digest_hkl
;
01fc364e6415ffa729ef55fa6cf60e5f6771d6
;
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N004-C00E \\sim N0-C00E
 with sigma of 0.02
 N004-C029 \\sim N0-C0
 with sigma of 0.02
 C00E-C02G \\sim C00E-C0AA
 with sigma of 0.02
 C02G-C02P \\sim C0AA-C1AA
 with sigma of 0.02
 C02P-C02H \\sim C1AA-C02H
 with sigma of 0.02
 C02H-C029 \\sim C02H-C0
 with sigma of 0.02
 N004-C02H \\sim N0-C02H
 with sigma of 0.04
 C00E-C02P \\sim C00E-C1AA
 with sigma of 0.04
 C00E-C029 \\sim C00E-C0
 with sigma of 0.04
 C02G-C02H \\sim C0AA-C02H
 with sigma of 0.04
 N01O-C02K \\sim N01P-C2AA
 with sigma of 0.02
 N01O-C01Z \\sim N01P-C01Z
 with sigma of 0.02
 C02K-C02L \\sim C2AA-C02L
 with sigma of 0.02
 C02L-C02M \\sim C02L-C02N
 with sigma of 0.02
 C02M-C02B \\sim C02N-C3AA
 with sigma of 0.02
 C02B-C01Z \\sim C3AA-C01Z
 with sigma of 0.02
 N01O-C02L \\sim N01P-C02L
 with sigma of 0.04
 C02K-C01Z \\sim C2AA-C01Z
 with sigma of 0.04
 C02L-C02B \\sim C02L-C3AA
 with sigma of 0.04
 C02M-C01Z \\sim C02N-C01Z
 with sigma of 0.04
 C025-C02D \\sim C025-C4AA
 with sigma of 0.02
 C025-N02N \\sim C025-N02O
 with sigma of 0.02
 C02D-C02E \\sim C4AA-C5AA
 with sigma of 0.02
 C02E-C02O \\sim C5AA-C02O
 with sigma of 0.02
 C02O-C02Q \\sim C02O-C02R
 with sigma of 0.02
 C02Q-N02N \\sim C02R-N02O
 with sigma of 0.02
 C025-C02E \\sim C025-C5AA
 with sigma of 0.04
 C025-C02Q \\sim C025-C02R
 with sigma of 0.04
 C02D-C02O \\sim C4AA-C02O
 with sigma of 0.04
 C02O-N02N \\sim C02O-N02O
 with sigma of 0.04
 N001-C00D \\sim N1-C00D
 with sigma of 0.02
 N001-C01I \\sim N1-C6AA
 with sigma of 0.02
 C00D-C00B \\sim C00D-C7AA
 with sigma of 0.02
 C00B-C01U \\sim C7AA-C01V
 with sigma of 0.02
 C01U-C01L \\sim C01V-C01L
 with sigma of 0.02
 C01L-C01I \\sim C01L-C6AA
 with sigma of 0.02
 N001-C01L \\sim N1-C01L
 with sigma of 0.04
 C00D-C01U \\sim C00D-C01V
 with sigma of 0.04
 C00D-C01I \\sim C00D-C6AA
 with sigma of 0.04
 C00B-C01L \\sim C7AA-C01L
 with sigma of 0.04
 C021-C023 \\sim C021-C2
 with sigma of 0.02
 N022-C02J \\sim N2-C8AA
 with sigma of 0.02
 N022-C023 \\sim N2-C2
 with sigma of 0.02
 C02J-C02F \\sim C8AA-C9AA
 with sigma of 0.02
 C02F-C02C \\sim C9AA-C0BA
 with sigma of 0.02
 C02C-C026 \\sim C0BA-C1
 with sigma of 0.02
 C026-C023 \\sim C1-C2
 with sigma of 0.02
 C021-N022 \\sim C021-N2
 with sigma of 0.04
 C021-C026 \\sim C021-C1
 with sigma of 0.04
 N022-C02F \\sim N2-C9AA
 with sigma of 0.04
 N022-C026 \\sim N2-C1
 with sigma of 0.04
 C02J-C02C \\sim C8AA-C0BA
 with sigma of 0.04
 C02J-C023 \\sim C8AA-C2
 with sigma of 0.04
 C02F-C026 \\sim C9AA-C1
 with sigma of 0.04
 C02C-C023 \\sim C0BA-C2
 with sigma of 0.04
 C019-N01T \\sim C019-N01U
 with sigma of 0.02
 C019-C027 \\sim C019-C3
 with sigma of 0.02
 N01T-C02I \\sim N01U-C1BA
 with sigma of 0.02
 C02I-C028 \\sim C1BA-C028
 with sigma of 0.02
 C028-C02A \\sim C028-C2BA
 with sigma of 0.02
 C02A-C027 \\sim C2BA-C3
 with sigma of 0.02
 C019-C02I \\sim C019-C1BA
 with sigma of 0.04
 C019-C02A \\sim C019-C2BA
 with sigma of 0.04
 N01T-C028 \\sim N01U-C028
 with sigma of 0.04
 C028-C027 \\sim C028-C3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C02D \\sim C025 \\sim N02N \\sim C02Q \\sim C02O \\sim C02E: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C01Z \\sim N01O \\sim C02K \\sim C02L \\sim C02M \\sim C02B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C0AA \\sim N0 \\sim C0 \\sim C1AA \\sim C00E \\sim C02H: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C01Z \\sim N01P \\sim C2AA \\sim C02L \\sim C02N \\sim C3AA: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C02B \\sim C01Z \\sim N01O \\sim C02K \\sim C02L \\sim C02M: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C4AA \\sim C5AA \\sim C15 \\sim C02R \\sim N02O \\sim C025: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C025 \\sim N02N \\sim C02Q \\sim C02O \\sim C02E \\sim C02D: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C02Q, N02N, C025, C02D, C02E, C02O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02B, N01O, C02K, C02L, C02M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00E, C02H, C0AA, N0, C0, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N01O, C02K, C02L, C02M, C02B, C01Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02L, C01Z, N01P, C2AA, C02N, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4AA, C5AA, C15, C02R, N02O, C025
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C025, N02N, C02Q, C02E, C02O, C02D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N001(0.65) C00B(0.65) H00B(0.65) C01U(0.65) H01U(0.65) H01L(0.65)
 H01A(0.35) C01I(0.65) H01I(0.65) N004(0.7) C02G(0.7) H02G(0.7) C02P(0.7)
 H02P(0.7) H02H(0.7) H02I(0.3) C029(0.7) H029(0.7) N01T(0.5) C02I(0.5)
 H02S(0.5) H028(0.5) H02T(0.5) C02A(0.5) H02U(0.5) C027(0.5) H027(0.5)
 N01O(0.7) C02K(0.7) H02K(0.7) H02L(0.7) H02A(0.3) C02M(0.7) H02M(0.7)
 C02B(0.7) H02B(0.7) N022(0.65) C02J(0.65) H02J(0.65) C02F(0.65) H02F(0.65)
 C02C(0.65) H02C(0.65) C026(0.65) H026(0.65) C023(0.65) C02D(0.65) H02D(0.65)
 C02E(0.65) H02E(0.65) C02O(0.65) H02O(0.65) C02Q(0.65) H02Q(0.65) N02N(0.65)
 C0AA(0.3) H0AA(0.3) N0(0.3) C0(0.3) H0(0.3) C1AA(0.3) H1AA(0.3) N01P(0.3)
 C2AA(0.3) H2AA(0.3) C02N(0.3) H02N(0.3) C3AA(0.3) H3AA(0.3) N02O(0.35)
 C02R(0.35) H02R(0.35) C4AA(0.35) H4AA(0.35) C5AA(0.35) H5AA(0.35) C15(0.35)
 H15(0.35) N1(0.35) C6AA(0.35) H6AA(0.35) C01V(0.35) H01V(0.35) C7AA(0.35)
 H7AA(0.35) C1(0.35) H1(0.35) C2(0.35) N2(0.35) C8AA(0.35) H8AA(0.35)
 C9AA(0.35) H9AA(0.35) C0BA(0.35) H0BA(0.35) N01U(0.5) C1BA(0.5) H1BA(0.5)
 C2BA(0.5) H2BA(0.5) C3(0.5) H3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C01U(H01U), C01L(H01L), C01L(H01A), C01I(H01I), C02G(H02G),
 C02P(H02P), C02H(H02H), C02H(H02I), C029(H029), C005(H005), C00F(H00F),
 C00I(H00I), C00L(H00L), C00M(H00M), C00P(H00P), C00R(H00R), C00U(H00U),
 C00W(H00W), C00Y(H00Y), C011(H011), C016(H016), C02I(H02S), C028(H028),
 C028(H02T), C02A(H02U), C027(H027), C01E(H01E), C01J(H01J), C02K(H02K),
 C02L(H02L), C02L(H02A), C02M(H02M), C02B(H02B), C02J(H02J), C02F(H02F),
 C02C(H02C), C026(H026), C02D(H02D), C02E(H02E), C02O(H02O), C02Q(H02Q),
 C0AA(H0AA), C0(H0), C1AA(H1AA), C2AA(H2AA), C02N(H02N), C3AA(H3AA), C02R(H02R),
  C4AA(H4AA), C5AA(H5AA), C15(H15), C6AA(H6AA), C01V(H01V), C7AA(H7AA), C1(H1),
 C8AA(H8AA), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA), C3(H3)
6.b Fitted hexagon refined as free rotating group:
 N001(C00D,C00B,C01U,C01L,C01I), N004(C00E,C02G,C02P,C02H,C029), C019(N01T,
 C02I,C028,C02A,C027), N01O(C02K,C02L,C02M,C02B,C01Z), N022(C02J,C02F,C02C,C026,
 C023), C025(C02D,C02E,C02O,C02Q,N02N), C1(C2,N2,C8AA,C9AA,C0BA)
;
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.773
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 0.8414(3) 0.83696(18) 0.5749(2) 0.077(3) Uani 0.65 1 d D . P A 1
C00D C 0.7803(2) 0.90278(9) 0.55613(8) 0.0613(4) Uani 1 1 d DG . . . .
C00B C 0.6119(3) 0.92026(19) 0.5634(2) 0.083(5) Uani 0.65 1 d DG . P A 1
H00B H 0.570957 0.964302 0.550772 0.099 Uiso 0.65 1 calc R . P A 1
C01U C 0.5046(3) 0.8719(2) 0.5894(2) 0.079(3) Uani 0.65 1 d DG . P A 1
H01U H 0.391927 0.883615 0.594266 0.095 Uiso 0.65 1 calc R . P A 1
C01L C 0.5658(3) 0.80610(14) 0.60825(11) 0.0904(8) Uani 1 1 d DG . . . .
H01L H 0.493992 0.773754 0.625682 0.109 Uiso 0.65 1 calc R . P A 1
H01A H 0.494482 0.774102 0.626112 0.109 Uiso 0.35 1 calc R . P A 2
C01I C 0.7342(4) 0.78862(19) 0.6010(2) 0.094(4) Uani 0.65 1 d DG . P A 1
H01I H 0.775088 0.744578 0.613603 0.113 Uiso 0.65 1 calc R . P A 1
C002 C 1.1410(2) 1.04733(10) 0.53138(9) 0.0617(4) Uani 1 1 d . . . . .
N003 N 1.0034(3) 0.72491(11) 0.33402(10) 0.0900(6) Uani 1 1 d . . . . .
N004 N 1.1399(4) 0.93454(9) 0.63951(9) 0.0706(10) Uani 0.7 1 d D . P B 1
C00E C 1.0746(2) 0.99975(9) 0.62096(6) 0.0635(5) Uani 1 1 d DG U . . .
C02G C 1.0509(3) 1.06091(11) 0.66046(9) 0.0846(10) Uani 0.7 1 d DG . P B 1
H02G H 1.007280 1.104541 0.648054 0.102 Uiso 0.7 1 calc R . P B 1
C02P C 1.0926(4) 1.05687(16) 0.71851(8) 0.1193(17) Uani 0.7 1 d DG . P B 1
H02P H 1.076715 1.097792 0.744940 0.143 Uiso 0.7 1 calc R . P B 1
C02H C 1.1578(4) 0.99166(18) 0.73706(7) 0.1263(12) Uani 1 1 d DG U . . .
H02H H 1.185654 0.988953 0.775897 0.152 Uiso 0.7 1 calc R . P B 1
H02I H 1.212533 1.001103 0.774528 0.152 Uiso 0.3 1 calc R . P B 2
C029 C 1.1815(5) 0.93049(14) 0.69756(10) 0.0965(18) Uani 0.7 1 d DG . P B 1
H029 H 1.225159 0.886862 0.709968 0.116 Uiso 0.7 1 calc R . P B 1
C005 C -0.0716(2) 0.57358(11) 0.15136(8) 0.0614(4) Uani 1 1 d . . . . .
H005 H -0.191409 0.576748 0.144160 0.074 Uiso 1 1 calc R . . . .
C006 C 1.0369(2) 0.99966(10) 0.55940(8) 0.0601(4) Uani 1 1 d . . . . .
C007 C 1.0436(2) 0.66499(12) 0.32394(9) 0.0660(5) Uani 1 1 d . . . . .
C008 C -0.0044(2) 0.50140(11) 0.14059(8) 0.0570(4) Uani 1 1 d . . . . .
C009 C 1.1013(2) 0.59079(11) 0.31188(8) 0.0576(4) Uani 1 1 d . . . . .
C00A C 0.7546(2) 0.39480(10) 0.25132(8) 0.0572(4) Uani 1 1 d . . . . .
C00C C 0.3307(2) 0.70108(11) 0.20533(9) 0.0645(5) Uani 1 1 d . . . . .
C00F C 0.9402(2) 0.39037(11) 0.26101(8) 0.0594(4) Uani 1 1 d . . . . .
H00F H 0.984366 0.343446 0.253446 0.071 Uiso 1 1 calc R . . . .
C00G C 0.8961(2) 0.95259(10) 0.52764(9) 0.0627(5) Uani 1 1 d . . . . .
C00H C 0.9887(2) 0.52653(10) 0.29219(7) 0.0545(4) Uani 1 1 d . . . . .
C00I C 0.6927(2) 0.46857(11) 0.26269(8) 0.0606(4) Uani 1 1 d . . . . .
H00I H 0.573203 0.473117 0.256559 0.073 Uiso 1 1 calc R . . . .
N00J N 0.8821(3) 0.26578(12) 0.36906(11) 0.0945(6) Uani 1 1 d . . . . .
C00K C 0.8873(2) 0.46267(11) 0.41342(7) 0.0582(4) Uani 1 1 d . . . . .
C00L C 0.9368(2) 0.59871(12) 0.44450(8) 0.0621(4) Uani 1 1 d . . . . .
H00L H 0.892020 0.645578 0.451700 0.075 Uiso 1 1 calc R . . . .
C00M C 0.1807(2) 0.49934(11) 0.15145(8) 0.0602(4) Uani 1 1 d . . . . .
H00M H 0.228583 0.453157 0.144419 0.072 Uiso 1 1 calc R . . . .
N00N N -0.0006(3) 0.30435(12) 0.09893(11) 0.0966(6) Uani 1 1 d . . . . .
N00O N 1.4355(2) 0.58862(11) 0.32951(9) 0.0797(5) Uani 1 1 d . . . . .
C00P C 0.8029(2) 0.53123(11) 0.28196(8) 0.0597(4) Uani 1 1 d . . . . .
H00P H 0.758604 0.578280 0.288796 0.072 Uiso 1 1 calc R . . . .
C00Q C 1.2367(2) 0.65951(12) 0.47650(9) 0.0657(5) Uani 1 1 d . . . . .
C00R C 0.0348(2) 0.63727(11) 0.17173(9) 0.0621(4) Uani 1 1 d . . . . .
H00R H -0.013099 0.683497 0.178475 0.074 Uiso 1 1 calc R . . . .
N00S N -0.4485(2) 0.43375(12) 0.10091(10) 0.0892(6) Uani 1 1 d . . . . .
C00T C 1.1210(2) 0.59474(11) 0.45514(8) 0.0595(4) Uani 1 1 d . . . . .
C00U C 0.8261(2) 0.53619(11) 0.42428(8) 0.0617(4) Uani 1 1 d . . . . .
H00U H 0.706910 0.541084 0.417234 0.074 Uiso 1 1 calc R . . . .
C00V C 0.2202(2) 0.63524(10) 0.18324(8) 0.0579(4) Uani 1 1 d . . . . .
C00W C 1.0510(2) 0.45265(11) 0.28077(8) 0.0579(4) Uani 1 1 d . . . . .
H00W H 1.170393 0.447907 0.287190 0.069 Uiso 1 1 calc R . . . .
N00X N 0.4395(2) 0.39760(13) 0.36987(11) 0.0928(6) Uani 1 1 d . . . . .
C00Y C 1.0719(2) 0.45872(11) 0.42387(8) 0.0619(4) Uani 1 1 d . . . . .
H00Y H 1.116721 0.411841 0.416846 0.074 Uiso 1 1 calc R . . . .
C00Z C 1.2872(2) 0.58855(11) 0.32177(8) 0.0613(4) Uani 1 1 d . . . . .
C010 C 1.1768(3) 0.73237(14) 0.48921(10) 0.0770(6) Uani 1 1 d . . . . .
C011 C 0.0716(2) 0.43047(12) -0.00922(8) 0.0628(4) Uani 1 1 d . . . . .
H011 H 0.118266 0.383923 -0.015707 0.075 Uiso 1 1 calc R . . . .
C012 C 0.1147(2) 0.56697(11) 0.02081(8) 0.0598(4) Uani 1 1 d . . . . .
C013 C 0.6396(2) 0.33049(11) 0.23195(9) 0.0635(4) Uani 1 1 d . . . . .
N014 N 0.6632(3) 0.69724(13) 0.22403(10) 0.0916(6) Uani 1 1 d . . . . .
C015 C 0.2260(3) 0.63207(12) 0.04097(9) 0.0656(5) Uani 1 1 d . . . . .
C016 C 0.2874(2) 0.56326(11) 0.17174(8) 0.0599(4) Uani 1 1 d . . . . .
H016 H 0.407352 0.560216 0.178364 0.072 Uiso 1 1 calc R . . . .
N017 N 1.5691(3) 0.65439(14) 0.49377(11) 0.0996(7) Uani 1 1 d . . . . .
N018 N 1.1276(3) 0.79085(13) 0.49995(12) 0.1063(8) Uani 1 1 d . . . . .
C019 C 1.2851(2) 1.09882(10) 0.56408(8) 0.0659(5) Uani 1 1 d D . . . .
N01T N 1.4377(4) 1.06859(12) 0.5843(2) 0.096(3) Uani 0.5 1 d DG . P C 1
C02I C 1.5752(4) 1.11620(18) 0.6161(2) 0.132(5) Uani 0.5 1 d DG . P C 1
H02S H 1.677292 1.095971 0.629602 0.159 Uiso 0.5 1 calc R . P C 1
C028 C 1.5602(3) 1.19403(16) 0.62775(13) 0.1171(11) Uani 1 1 d DG . . C .
H028 H 1.652211 1.225883 0.649052 0.140 Uiso 0.5 1 calc R . P D 1
H02T H 1.656346 1.223408 0.648897 0.140 Uiso 0.5 1 calc R . P E 2
C02A C 1.4076(5) 1.22426(11) 0.6076(2) 0.084(2) Uani 0.5 1 d DG . P C 1
H02U H 1.397574 1.276341 0.615365 0.100 Uiso 0.5 1 calc R . P C 1
C027 C 1.2701(4) 1.17666(12) 0.5757(2) 0.075(2) Uani 0.5 1 d DG . P C 1
H027 H 1.168017 1.196887 0.562226 0.090 Uiso 0.5 1 calc R . P C 1
C01A C -0.1139(2) 0.43517(11) 0.12016(8) 0.0613(4) Uani 1 1 d . . . . .
N01B N 0.5600(3) 0.63157(14) 0.06230(11) 0.0989(7) Uani 1 1 d . . . . .
C01C C -0.0485(3) 0.36303(12) 0.10894(9) 0.0695(5) Uani 1 1 d . . . . .
C01D C 0.7730(2) 0.39708(11) 0.39255(8) 0.0621(4) Uani 1 1 d . . . . .
C01E C 0.1793(2) 0.49343(12) 0.01068(8) 0.0621(4) Uani 1 1 d . . . . .
H01E H 0.298727 0.489417 0.018115 0.075 Uiso 1 1 calc R . . . .
C01F C 0.5152(3) 0.69905(12) 0.21631(10) 0.0689(5) Uani 1 1 d . . . . .
C01G C 0.8341(3) 0.32463(12) 0.37995(10) 0.0697(5) Uani 1 1 d . . . . .
C01H C 1.4214(3) 0.65641(13) 0.48608(10) 0.0729(5) Uani 1 1 d . . . . .
C01J C 1.1822(2) 0.52137(12) 0.44367(8) 0.0630(4) Uani 1 1 d . . . . .
H01J H 1.301611 0.516680 0.450050 0.076 Uiso 1 1 calc R . . . .
C01K C 0.2661(3) 0.77331(13) 0.21665(11) 0.0776(6) Uani 1 1 d . . . . .
C01M C 0.1661(3) 0.70622(14) 0.05005(11) 0.0801(6) Uani 1 1 d . . . . .
N01N N 0.3065(3) 0.33587(14) 0.21723(13) 0.1094(8) Uani 1 1 d . . . . .
N01O N -0.3640(3) 0.95100(14) 0.08144(11) 0.0790(9) Uani 0.7 1 d D U P F 1
C02K C -0.4681(3) 0.91184(17) 0.11449(15) 0.1035(16) Uani 0.7 1 d DG U P F 1
H02K H -0.584997 0.920720 0.114205 0.124 Uiso 0.7 1 calc R . P F 1
C02L C -0.3976(4) 0.8594(2) 0.14796(18) 0.1653(19) Uani 1 1 d DG U . . .
H02L H -0.467270 0.833188 0.170071 0.198 Uiso 0.7 1 calc R . P F 1
H02A H -0.484965 0.828339 0.160095 0.198 Uiso 0.3 1 calc R . P F 2
C02M C -0.2229(5) 0.8461(3) 0.1484(2) 0.171(5) Uani 0.7 1 d DG U P F 1
H02M H -0.175698 0.811024 0.170773 0.205 Uiso 0.7 1 calc R . P F 1
C02B C -0.1187(3) 0.8853(2) 0.11533(19) 0.109(3) Uani 0.7 1 d DG U P F 1
H02B H -0.001850 0.876392 0.115609 0.131 Uiso 0.7 1 calc R . P F 1
C01Z C -0.1893(3) 0.93772(12) 0.08186(11) 0.0890(7) Uani 1 1 d DG U . . .
C01P C 0.5886(3) 0.39860(12) 0.38040(10) 0.0689(5) Uani 1 1 d . . . . .
N01Q N 0.2166(4) 0.83184(14) 0.22506(14) 0.1185(9) Uani 1 1 d . . . . .
C01R C 0.4112(3) 0.63094(13) 0.05263(10) 0.0727(5) Uani 1 1 d . . . . .
C01S C 0.6944(3) 0.25626(13) 0.21976(10) 0.0754(5) Uani 1 1 d . . . . .
N01V N 0.1235(4) 0.76603(14) 0.05695(13) 0.1170(8) Uani 1 1 d . . . . .
C01W C -0.2990(3) 0.43508(12) 0.10938(9) 0.0670(5) Uani 1 1 d . . . . .
N01X N 0.7332(4) 0.19572(13) 0.20946(12) 0.1095(8) Uani 1 1 d . . . . .
C01Y C 0.4551(3) 0.33399(12) 0.22339(11) 0.0765(6) Uani 1 1 d . . . . .
C020 C -0.0929(3) 0.97166(13) 0.04081(14) 0.0881(7) Uani 1 1 d . . . . .
C021 C -0.1489(3) 0.94858(13) -0.01770(14) 0.0883(7) Uani 1 1 d D . . . .
N022 N -0.4636(6) 0.90885(19) -0.05260(15) 0.0851(11) Uani 0.65 1 d D . P G 1
C02J C -0.6009(5) 0.8515(3) -0.06628(19) 0.1035(17) Uani 0.65 1 d DG . P G 1
H02J H -0.713814 0.863992 -0.076746 0.124 Uiso 0.65 1 calc R . P G 1
C02F C -0.5695(7) 0.7755(2) -0.0643(2) 0.101(2) Uani 0.65 1 d DG . P G 1
H02F H -0.661417 0.737076 -0.073477 0.122 Uiso 0.65 1 calc R . P G 1
C02C C -0.4008(8) 0.7568(2) -0.0487(3) 0.098(2) Uani 0.65 1 d DG . P G 1
H02C H -0.379813 0.705892 -0.047377 0.117 Uiso 0.65 1 calc R . P G 1
C026 C -0.2635(6) 0.8141(3) -0.0350(3) 0.090(2) Uani 0.65 1 d DG . P G 1
H026 H -0.150603 0.801623 -0.024546 0.108 Uiso 0.65 1 calc R . P G 1
C023 C -0.2949(5) 0.8902(3) -0.0370(2) 0.0720(14) Uani 0.65 1 d DG . P G 1
C024 C -0.0566(3) 0.97612(12) -0.05867(13) 0.0838(7) Uani 1 1 d . . . . .
C025 C -0.1153(3) 0.94901(12) -0.11940(9) 0.0891(7) Uani 1 1 d D U . . .
C02D C -0.0914(5) 0.87715(13) -0.14587(15) 0.0971(17) Uani 0.65 1 d DG U P H 1
H02D H -0.032598 0.843125 -0.125260 0.117 Uiso 0.65 1 calc R . P H 1
C02E C -0.1553(7) 0.85615(18) -0.20316(16) 0.114(2) Uani 0.65 1 d DG U P H 1
H02E H -0.139236 0.808075 -0.220876 0.136 Uiso 0.65 1 calc R . P H 1
C02O C -0.2431(6) 0.9070(3) -0.23397(11) 0.122(2) Uani 0.65 1 d DG U P H 1
H02O H -0.285840 0.892955 -0.272300 0.147 Uiso 0.65 1 calc R . P H 1
C02Q C -0.2670(6) 0.9789(2) -0.20750(11) 0.145(2) Uani 0.65 1 d DG U P H 1
H02Q H -0.325807 1.012887 -0.228110 0.174 Uiso 0.65 1 calc R . P H 1
N02N N -0.2031(5) 0.99986(14) -0.15021(11) 0.1162(14) Uani 0.65 1 d DG U P H 1
C0AA C 0.9545(15) 1.0232(7) 0.6572(4) 0.108(3) Uani 0.3 1 d D U P B 2
H0AA H 0.851514 1.042808 0.643706 0.130 Uiso 0.3 1 calc R . P B 2
N0 N 1.1894(13) 0.9571(6) 0.6389(4) 0.088(3) Uani 0.3 1 d D U P B 2
C0 C 1.214(2) 0.9528(7) 0.6932(4) 0.101(4) Uani 0.3 1 d D U P B 2
H0 H 1.284069 0.914926 0.703290 0.121 Uiso 0.3 1 calc R . P B 2
C1AA C 0.9991(16) 1.0154(8) 0.7149(5) 0.131(4) Uani 0.3 1 d D U P B 2
H1AA H 0.918337 1.026703 0.739819 0.157 Uiso 0.3 1 calc R . P B 2
N01P N -0.3147(17) 0.9753(8) 0.1051(7) 0.161(6) Uani 0.3 1 d D U P F 2
C2AA C -0.413(2) 0.9339(9) 0.1365(10) 0.189(7) Uani 0.3 1 d D U P F 2
H2AA H -0.500870 0.958417 0.152140 0.226 Uiso 0.3 1 calc R . P F 2
C02N C -0.2416(15) 0.8385(9) 0.1393(6) 0.111(4) Uani 0.3 1 d D U P F 2
H02N H -0.198714 0.798461 0.157255 0.134 Uiso 0.3 1 calc R . P F 2
C3AA C -0.1446(18) 0.8735(9) 0.1054(8) 0.097(4) Uani 0.3 1 d D U P F 2
H3AA H -0.041623 0.853406 0.097438 0.117 Uiso 0.3 1 calc R . P F 2
N02O N -0.2870(10) 0.9599(5) -0.1411(6) 0.149(4) Uani 0.35 1 d D U P H 2
C02R C -0.3499(14) 0.9264(8) -0.1931(6) 0.145(4) Uani 0.35 1 d D U P H 2
H02R H -0.454767 0.940132 -0.210716 0.174 Uiso 0.35 1 calc R . P H 2
C4AA C -0.0304(14) 0.8956(6) -0.1443(7) 0.115(4) Uani 0.35 1 d D U P H 2
H4AA H 0.068862 0.878016 -0.125918 0.138 Uiso 0.35 1 calc R . P H 2
C5AA C -0.100(3) 0.8678(10) -0.1996(8) 0.168(6) Uani 0.35 1 d D U P H 2
H5AA H -0.030093 0.843191 -0.223582 0.201 Uiso 0.35 1 calc R . P H 2
C15 C -0.270(2) 0.8757(10) -0.2199(8) 0.149(5) Uani 0.35 1 d . U P H 2
H15 H -0.326613 0.845004 -0.252290 0.179 Uiso 0.35 1 calc R . P H 2
N1 N 0.6151(8) 0.9184(4) 0.5646(4) 0.069(6) Uani 0.35 1 d D . P A 2
C6AA C 0.5160(14) 0.8680(7) 0.5884(7) 0.111(9) Uani 0.35 1 d D . P A 2
H6AA H 0.401050 0.878210 0.591070 0.133 Uiso 0.35 1 calc R . P A 2
C01V C 0.7255(14) 0.7937(6) 0.6004(5) 0.089(7) Uani 0.35 1 d D . P A 2
H01V H 0.769230 0.749965 0.612681 0.106 Uiso 0.35 1 calc R . P A 2
C7AA C 0.8294(11) 0.8400(6) 0.5760(5) 0.063(5) Uani 0.35 1 d D . P A 2
H7AA H 0.942446 0.827443 0.572758 0.076 Uiso 0.35 1 calc R . P A 2
C1 C -0.2939(11) 0.8132(7) -0.0427(7) 0.099(5) Uani 0.35 1 d D . P G 2
H1 H -0.187226 0.792931 -0.044666 0.119 Uiso 0.35 1 calc R . P G 2
C2 C -0.2980(9) 0.8899(6) -0.0229(6) 0.119(6) Uani 0.35 1 d DG . P G 2
N2 N -0.4574(10) 0.9201(4) -0.0199(4) 0.132(4) Uani 0.35 1 d DG . P G 2
C8AA C -0.6127(9) 0.8736(5) -0.0368(5) 0.148(6) Uani 0.35 1 d DG . P G 2
H8AA H -0.719371 0.893826 -0.034813 0.177 Uiso 0.35 1 calc R . P G 2
C9AA C -0.6086(12) 0.7968(5) -0.0566(6) 0.145(7) Uani 0.35 1 d DG . P G 2
H9AA H -0.712509 0.765698 -0.067844 0.175 Uiso 0.35 1 calc R . P G 2
C0BA C -0.4492(15) 0.7666(5) -0.0595(7) 0.104(4) Uani 0.35 1 d DG . P G 2
H0BA H -0.446438 0.715250 -0.072771 0.125 Uiso 0.35 1 calc R . P G 2
N01U N 1.4410(7) 1.0767(3) 0.5640(4) 0.0881(18) Uani 0.5 1 d D . P C 2
C1BA C 1.5680(8) 1.1249(4) 0.5946(4) 0.113(3) Uani 0.5 1 d D . P C 2
H1BA H 1.680052 1.109897 0.593485 0.135 Uiso 0.5 1 calc R . P C 2
C2BA C 1.3972(10) 1.2124(5) 0.6252(5) 0.120(3) Uani 0.5 1 d D . P C 2
H2BA H 1.375634 1.258159 0.645316 0.144 Uiso 0.5 1 calc R . P C 2
C3 C 1.2590(10) 1.1668(4) 0.5942(5) 0.110(3) Uani 0.5 1 d D . P C 2
H3 H 1.146664 1.182101 0.593453 0.132 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
C00D N001 C01I 120.0 . . ?
N001 C00D C00B 120.0 . . ?
N001 C00D C00G 118.91(14) . . ?
C00B C00D C00G 121.08(14) . . ?
N1 C00D C00G 122.8(3) . . ?
C7AA C00D C00G 122.7(4) . . ?
C7AA C00D N1 114.5(4) . . ?
C00D C00B H00B 120.0 . . ?
C01U C00B C00D 120.0 . . ?
C01U C00B H00B 120.0 . . ?
C00B C01U H01U 120.0 . . ?
C00B C01U C01L 120.0 . . ?
C01L C01U H01U 120.0 . . ?
C01U C01L H01L 120.0 . . ?
C01U C01L C01I 120.0 . . ?
C01I C01L H01L 120.0 . . ?
C6AA C01L H01A 123.4 . . ?
C01V C01L H01A 123.4 . . ?
C01V C01L C6AA 113.2(6) . . ?
N001 C01I H01I 120.0 . . ?
C01L C01I N001 120.0 . . ?
C01L C01I H01I 120.0 . . ?
C006 C002 C00G 119.81(17) . 2_776 ?
C006 C002 C019 119.97(18) . . ?
C00G C002 C019 120.19(18) 2_776 . ?
C00E N004 C029 120.0 . . ?
N004 C00E C006 116.42(14) . . ?
C02G C00E N004 120.0 . . ?
C02G C00E C006 123.57(14) . . ?
C0AA C00E C006 120.9(5) . . ?
N0 C00E C006 117.2(4) . . ?
N0 C00E C0AA 118.5(6) . . ?
C00E C02G H02G 120.0 . . ?
C00E C02G C02P 120.0 . . ?
C02P C02G H02G 120.0 . . ?
C02G C02P H02P 120.0 . . ?
C02H C02P C02G 120.0 . . ?
C02H C02P H02P 120.0 . . ?
C02P C02H H02H 120.0 . . ?
C02P C02H C029 120.0 . . ?
C029 C02H H02H 120.0 . . ?
C0 C02H H02I 127.6 . . ?
C0 C02H C1AA 104.9(8) . . ?
C1AA C02H H02I 127.6 . . ?
N004 C029 H029 120.0 . . ?
C02H C029 N004 120.0 . . ?
C02H C029 H029 120.0 . . ?
C008 C005 H005 119.3 . . ?
C00R C005 H005 119.3 . . ?
C00R C005 C008 121.39(17) . . ?
C002 C006 C00E 119.95(16) . . ?
C002 C006 C00G 119.14(18) . . ?
C00G C006 C00E 120.91(17) . . ?
N003 C007 C009 177.7(2) . . ?
C005 C008 C00M 117.44(17) . . ?
C01A C008 C005 121.65(17) . . ?
C01A C008 C00M 120.90(17) . . ?
C007 C009 C00Z 114.54(16) . . ?
C00H C009 C007 123.08(16) . . ?
C00H C009 C00Z 122.37(17) . . ?
C00I C00A C00F 117.39(16) . . ?
C013 C00A C00F 121.50(17) . . ?
C013 C00A C00I 121.10(16) . . ?
C00V C00C C01F 121.30(18) . . ?
C00V C00C C01K 122.09(18) . . ?
C01K C00C C01F 116.60(18) . . ?
C00A C00F H00F 119.4 . . ?
C00W C00F C00A 121.29(17) . . ?
C00W C00F H00F 119.4 . . ?
C002 C00G C00D 118.33(16) 2_776 . ?
C002 C00G C006 121.05(18) 2_776 . ?
C006 C00G C00D 120.61(18) . . ?
C009 C00H C00P 120.77(16) . . ?
C009 C00H C00W 121.66(16) . . ?
C00W C00H C00P 117.57(16) . . ?
C00A C00I H00I 119.2 . . ?
C00P C00I C00A 121.65(16) . . ?
C00P C00I H00I 119.2 . . ?
C00U C00K C00Y 116.87(17) . . ?
C01D C00K C00U 122.02(17) . . ?
C01D C00K C00Y 121.11(17) . . ?
C00T C00L H00L 119.2 . . ?
C00U C00L H00L 119.2 . . ?
C00U C00L C00T 121.58(17) . . ?
C008 C00M H00M 119.4 . . ?
C016 C00M C008 121.13(17) . . ?
C016 C00M H00M 119.4 . . ?
C00H C00P H00P 119.6 . . ?
C00I C00P C00H 120.86(17) . . ?
C00I C00P H00P 119.6 . . ?
C00T C00Q C010 121.82(17) . . ?
C00T C00Q C01H 122.20(18) . . ?
C010 C00Q C01H 115.97(18) . . ?
C005 C00R H00R 119.4 . . ?
C005 C00R C00V 121.29(17) . . ?
C00V C00R H00R 119.4 . . ?
C00Q C00T C00L 121.81(17) . . ?
C00Q C00T C01J 121.39(17) . . ?
C01J C00T C00L 116.80(17) . . ?
C00K C00U H00U 119.2 . . ?
C00L C00U C00K 121.55(17) . . ?
C00L C00U H00U 119.2 . . ?
C00C C00V C00R 121.40(17) . . ?
C00C C00V C016 121.36(16) . . ?
C016 C00V C00R 117.24(16) . . ?
C00F C00W C00H 121.22(16) . . ?
C00F C00W H00W 119.4 . . ?
C00H C00W H00W 119.4 . . ?
C00K C00Y H00Y 119.3 . . ?
C01J C00Y C00K 121.43(17) . . ?
C01J C00Y H00Y 119.3 . . ?
N00O C00Z C009 178.3(2) . . ?
N018 C010 C00Q 179.2(3) . . ?
C012 C011 H011 119.2 2_565 . ?
C01E C011 H011 119.2 . . ?
C01E C011 C012 121.68(18) . 2_565 ?
C015 C012 C011 121.67(18) . 2_565 ?
C015 C012 C01E 121.60(17) . . ?
C01E C012 C011 116.74(18) . 2_565 ?
C00A C013 C01S 123.25(18) . . ?
C00A C013 C01Y 121.94(18) . . ?
C01S C013 C01Y 114.80(18) . . ?
C012 C015 C01M 122.85(19) . . ?
C012 C015 C01R 122.64(19) . . ?
C01M C015 C01R 114.5(2) . . ?
C00M C016 C00V 121.49(16) . . ?
C00M C016 H016 119.3 . . ?
C00V C016 H016 119.3 . . ?
N01T C019 C002 118.99(15) . . ?
N01T C019 C027 120.0 . . ?
C027 C019 C002 121.01(15) . . ?
N01U C019 C002 116.7(3) . . ?
N01U C019 C3 120.8(4) . . ?
C3 C019 C002 122.4(3) . . ?
C02I N01T C019 120.0 . . ?
N01T C02I H02S 120.0 . . ?
N01T C02I C028 120.0 . . ?
C028 C02I H02S 120.0 . . ?
C02I C028 H028 120.0 . . ?
C02A C028 C02I 120.0 . . ?
C02A C028 H028 120.0 . . ?
C1BA C028 H02T 124.6 . . ?
C2BA C028 H02T 124.6 . . ?
C2BA C028 C1BA 110.8(4) . . ?
C028 C02A H02U 120.0 . . ?
C028 C02A C027 120.0 . . ?
C027 C02A H02U 120.0 . . ?
C019 C027 H027 120.0 . . ?
C02A C027 C019 120.0 . . ?
C02A C027 H027 120.0 . . ?
C008 C01A C01C 122.17(17) . . ?
C008 C01A C01W 122.35(18) . . ?
C01C C01A C01W 115.48(17) . . ?
N00N C01C C01A 178.0(2) . . ?
C00K C01D C01G 122.06(17) . . ?
C00K C01D C01P 123.03(17) . . ?
C01G C01D C01P 114.87(18) . . ?
C011 C01E C012 121.58(17) . . ?
C011 C01E H01E 119.2 . . ?
C012 C01E H01E 119.2 . . ?
N014 C01F C00C 178.7(3) . . ?
N00J C01G C01D 179.1(3) . . ?
N017 C01H C00Q 179.6(3) . . ?
C00T C01J H01J 119.1 . . ?
C00Y C01J C00T 121.76(17) . . ?
C00Y C01J H01J 119.1 . . ?
N01Q C01K C00C 178.6(3) . . ?
N01V C01M C015 177.9(3) . . ?
C02K N01O C01Z 120.0 . . ?
N01O C02K H02K 120.0 . . ?
N01O C02K C02L 120.0 . . ?
C02L C02K H02K 120.0 . . ?
C02K C02L H02L 120.0 . . ?
C02M C02L C02K 120.0 . . ?
C02M C02L H02L 120.0 . . ?
C2AA C02L H02A 124.7 . . ?
C02N C02L H02A 124.7 . . ?
C02N C02L C2AA 110.7(8) . . ?
C02L C02M H02M 120.0 . . ?
C02L C02M C02B 120.0 . . ?
C02B C02M H02M 120.0 . . ?
C02M C02B H02B 120.0 . . ?
C01Z C02B C02M 120.0 . . ?
C01Z C02B H02B 120.0 . . ?
N01O C01Z C020 117.78(19) . . ?
C02B C01Z N01O 120.0 . . ?
C02B C01Z C020 121.65(18) . . ?
N01P C01Z C020 120.1(5) . . ?
N01P C01Z C3AA 116.1(8) . . ?
C3AA C01Z C020 123.2(5) . . ?
N00X C01P C01D 178.0(3) . . ?
N01B C01R C015 178.6(3) . . ?
N01X C01S C013 177.8(3) . . ?
N00S C01W C01A 178.8(2) . . ?
N01N C01Y C013 178.7(3) . . ?
C021 C020 C01Z 117.9(2) . . ?
C021 C020 C024 120.8(2) . 2_575 ?
C024 C020 C01Z 121.2(3) 2_575 . ?
C020 C021 C023 121.6(3) . . ?
C020 C021 C2 108.4(6) . . ?
C024 C021 C020 120.4(2) . . ?
C024 C021 C023 117.7(3) . . ?
C024 C021 C2 131.0(6) . . ?
C02J N022 C023 120.0 . . ?
N022 C02J H02J 120.0 . . ?
N022 C02J C02F 120.0 . . ?
C02F C02J H02J 120.0 . . ?
C02J C02F H02F 120.0 . . ?
C02J C02F C02C 120.0 . . ?
C02C C02F H02F 120.0 . . ?
C02F C02C H02C 120.0 . . ?
C026 C02C C02F 120.0 . . ?
C026 C02C H02C 120.0 . . ?
C02C C026 H026 120.0 . . ?
C02C C026 C023 120.0 . . ?
C023 C026 H026 120.0 . . ?
N022 C023 C021 122.0(3) . . ?
C026 C023 C021 117.8(3) . . ?
C026 C023 N022 120.0 . . ?
C020 C024 C025 122.1(2) 2_575 . ?
C021 C024 C020 118.8(3) . 2_575 ?
C021 C024 C025 119.1(2) . . ?
C02D C025 C024 124.28(18) . . ?
C02D C025 N02N 120.0 . . ?
N02N C025 C024 115.71(18) . . ?
N02O C025 C024 117.5(5) . . ?
C4AA C025 C024 117.5(7) . . ?
C4AA C025 N02O 121.1(8) . . ?
C025 C02D H02D 120.0 . . ?
C025 C02D C02E 120.0 . . ?
C02E C02D H02D 120.0 . . ?
C02D C02E H02E 120.0 . . ?
C02O C02E C02D 120.0 . . ?
C02O C02E H02E 120.0 . . ?
C02E C02O H02O 120.0 . . ?
C02Q C02O C02E 120.0 . . ?
C02Q C02O H02O 120.0 . . ?
C02O C02Q H02Q 120.0 . . ?
C02O C02Q N02N 120.0 . . ?
N02N C02Q H02Q 120.0 . . ?
C02Q N02N C025 120.0 . . ?
C00E C0AA H0AA 122.1 . . ?
C00E C0AA C1AA 115.8(9) . . ?
C1AA C0AA H0AA 122.1 . . ?
C00E N0 C0 117.2(8) . . ?
C02H C0 H0 113.8 . . ?
N0 C0 C02H 132.5(10) . . ?
N0 C0 H0 113.8 . . ?
C02H C1AA C0AA 123.5(9) . . ?
C02H C1AA H1AA 118.2 . . ?
C0AA C1AA H1AA 118.2 . . ?
C01Z N01P C2AA 114.9(11) . . ?
C02L C2AA H2AA 116.1 . . ?
N01P C2AA C02L 127.8(12) . . ?
N01P C2AA H2AA 116.1 . . ?
C02L C02N H02N 119.2 . . ?
C02L C02N C3AA 121.6(9) . . ?
C3AA C02N H02N 119.2 . . ?
C01Z C3AA H3AA 118.4 . . ?
C02N C3AA C01Z 123.2(10) . . ?
C02N C3AA H3AA 118.4 . . ?
C02R N02O C025 118.1(9) . . ?
N02O C02R H02R 119.0 . . ?
C15 C02R N02O 121.9(13) . . ?
C15 C02R H02R 119.0 . . ?
C025 C4AA H4AA 122.5 . . ?
C025 C4AA C5AA 115.0(11) . . ?
C5AA C4AA H4AA 122.5 . . ?
C4AA C5AA H5AA 119.3 . . ?
C15 C5AA C4AA 121.3(16) . . ?
C15 C5AA H5AA 119.3 . . ?
C02R C15 C5AA 118.4(17) . . ?
C02R C15 H15 120.8 . . ?
C5AA C15 H15 120.8 . . ?
C6AA N1 C00D 118.7(6) . . ?
C01L C6AA N1 126.3(9) . . ?
C01L C6AA H6AA 116.9 . . ?
N1 C6AA H6AA 116.9 . . ?
C01L C01V H01V 118.1 . . ?
C01L C01V C7AA 123.7(8) . . ?
C7AA C01V H01V 118.1 . . ?
C00D C7AA C01V 123.4(8) . . ?
C00D C7AA H7AA 118.3 . . ?
C01V C7AA H7AA 118.3 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C0BA 120.0 . . ?
C0BA C1 H1 120.0 . . ?
C1 C2 C021 124.8(6) . . ?
N2 C2 C021 113.5(7) . . ?
N2 C2 C1 120.0 . . ?
C2 N2 C8AA 120.0 . . ?
N2 C8AA H8AA 120.0 . . ?
C9AA C8AA N2 120.0 . . ?
C9AA C8AA H8AA 120.0 . . ?
C8AA C9AA H9AA 120.0 . . ?
C8AA C9AA C0BA 120.0 . . ?
C0BA C9AA H9AA 120.0 . . ?
C1 C0BA H0BA 120.0 . . ?
C9AA C0BA C1 120.0 . . ?
C9AA C0BA H0BA 120.0 . . ?
C019 N01U C1BA 114.8(5) . . ?
C028 C1BA H1BA 114.8 . . ?
N01U C1BA C028 130.5(6) . . ?
N01U C1BA H1BA 114.8 . . ?
C028 C2BA H2BA 118.7 . . ?
C028 C2BA C3 122.7(6) . . ?
C3 C2BA H2BA 118.7 . . ?
C019 C3 H3 119.8 . . ?
C2BA C3 C019 120.5(6) . . ?
C2BA C3 H3 119.8 . . ?
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 C00D 1.3900 . ?
N001 C01I 1.3900 . ?
C00D C00B 1.3900 . ?
C00D C00G 1.480(2) . ?
C00D N1 1.363(6) . ?
C00D C7AA 1.320(8) . ?
C00B H00B 0.9300 . ?
C00B C01U 1.3900 . ?
C01U H01U 0.9300 . ?
C01U C01L 1.3900 . ?
C01L H01L 0.9300 . ?
C01L H01A 0.9300 . ?
C01L C01I 1.3900 . ?
C01L C6AA 1.306(12) . ?
C01L C01V 1.305(10) . ?
C01I H01I 0.9300 . ?
C002 C006 1.396(3) . ?
C002 C00G 1.398(3) 2_776 ?
C002 C019 1.465(2) . ?
N003 C007 1.136(3) . ?
N004 C00E 1.3900 . ?
N004 C029 1.3900 . ?
C00E C02G 1.3900 . ?
C00E C006 1.457(2) . ?
C00E C0AA 1.398(9) . ?
C00E N0 1.276(9) . ?
C02G H02G 0.9300 . ?
C02G C02P 1.3900 . ?
C02P H02P 0.9300 . ?
C02P C02H 1.3900 . ?
C02H H02H 0.9300 . ?
C02H H02I 0.9300 . ?
C02H C029 1.3900 . ?
C02H C0 1.321(11) . ?
C02H C1AA 1.393(12) . ?
C029 H029 0.9300 . ?
C005 H005 0.9300 . ?
C005 C008 1.425(3) . ?
C005 C00R 1.346(3) . ?
C006 C00G 1.401(3) . ?
C007 C009 1.430(3) . ?
C008 C00M 1.429(2) . ?
C008 C01A 1.392(3) . ?
C009 C00H 1.376(3) . ?
C009 C00Z 1.434(2) . ?
C00A C00F 1.436(2) . ?
C00A C00I 1.434(3) . ?
C00A C013 1.385(3) . ?
C00C C00V 1.398(3) . ?
C00C C01F 1.424(3) . ?
C00C C01K 1.418(3) . ?
C00F H00F 0.9300 . ?
C00F C00W 1.343(3) . ?
C00H C00P 1.440(2) . ?
C00H C00W 1.438(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.343(3) . ?
N00J C01G 1.146(3) . ?
C00K C00U 1.427(3) . ?
C00K C00Y 1.428(2) . ?
C00K C01D 1.405(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.427(2) . ?
C00L C00U 1.347(3) . ?
C00M H00M 0.9300 . ?
C00M C016 1.350(3) . ?
N00N C01C 1.140(3) . ?
N00O C00Z 1.140(2) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.402(3) . ?
C00Q C010 1.417(3) . ?
C00Q C01H 1.427(3) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.433(2) . ?
N00S C01W 1.149(3) . ?
C00T C01J 1.426(3) . ?
C00U H00U 0.9300 . ?
C00V C016 1.424(3) . ?
C00W H00W 0.9300 . ?
N00X C01P 1.149(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01J 1.346(3) . ?
C010 N018 1.143(3) . ?
C011 H011 0.9300 . ?
C011 C012 1.440(3) 2_565 ?
C011 C01E 1.340(3) . ?
C012 C015 1.383(3) . ?
C012 C01E 1.436(3) . ?
C013 C01S 1.422(3) . ?
C013 C01Y 1.425(3) . ?
N014 C01F 1.142(3) . ?
C015 C01M 1.428(3) . ?
C015 C01R 1.429(3) . ?
C016 H016 0.9300 . ?
N017 C01H 1.140(3) . ?
C019 N01T 1.3900 . ?
C019 C027 1.3900 . ?
C019 N01U 1.298(6) . ?
C019 C3 1.371(7) . ?
N01T C02I 1.3900 . ?
C02I H02S 0.9300 . ?
C02I C028 1.3900 . ?
C028 H028 0.9300 . ?
C028 H02T 0.9300 . ?
C028 C02A 1.3900 . ?
C028 C1BA 1.388(9) . ?
C028 C2BA 1.324(9) . ?
C02A H02U 0.9300 . ?
C02A C027 1.3900 . ?
C027 H027 0.9300 . ?
C01A C01C 1.420(3) . ?
C01A C01W 1.424(3) . ?
N01B C01R 1.145(3) . ?
C01D C01G 1.414(3) . ?
C01D C01P 1.425(3) . ?
C01E H01E 0.9300 . ?
C01J H01J 0.9300 . ?
C01K N01Q 1.137(3) . ?
C01M N01V 1.133(3) . ?
N01N C01Y 1.145(3) . ?
N01O C02K 1.3900 . ?
N01O C01Z 1.3900 . ?
C02K H02K 0.9300 . ?
C02K C02L 1.3900 . ?
C02L H02L 0.9300 . ?
C02L H02A 0.9300 . ?
C02L C02M 1.3900 . ?
C02L C2AA 1.386(14) . ?
C02L C02N 1.323(12) . ?
C02M H02M 0.9300 . ?
C02M C02B 1.3900 . ?
C02B H02B 0.9300 . ?
C02B C01Z 1.3900 . ?
C01Z C020 1.451(3) . ?
C01Z N01P 1.357(10) . ?
C01Z C3AA 1.372(10) . ?
C01S N01X 1.143(3) . ?
C020 C021 1.410(4) . ?
C020 C024 1.412(3) 2_575 ?
C021 C023 1.460(4) . ?
C021 C024 1.384(3) . ?
C021 C2 1.472(8) . ?
N022 C02J 1.3900 . ?
N022 C023 1.3900 . ?
C02J H02J 0.9300 . ?
C02J C02F 1.3900 . ?
C02F H02F 0.9300 . ?
C02F C02C 1.3900 . ?
C02C H02C 0.9300 . ?
C02C C026 1.3900 . ?
C026 H026 0.9300 . ?
C026 C023 1.3900 . ?
C024 C025 1.474(4) . ?
C025 C02D 1.3900 . ?
C025 N02N 1.3900 . ?
C025 N02O 1.402(8) . ?
C025 C4AA 1.321(10) . ?
C02D H02D 0.9300 . ?
C02D C02E 1.3900 . ?
C02E H02E 0.9300 . ?
C02E C02O 1.3900 . ?
C02O H02O 0.9300 . ?
C02O C02Q 1.3900 . ?
C02Q H02Q 0.9300 . ?
C02Q N02N 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.400(13) . ?
N0 C0 1.294(11) . ?
C0 H0 0.9300 . ?
C1AA H1AA 0.9300 . ?
N01P C2AA 1.357(13) . ?
C2AA H2AA 0.9300 . ?
C02N H02N 0.9300 . ?
C02N C3AA 1.334(12) . ?
C3AA H3AA 0.9300 . ?
N02O C02R 1.328(13) . ?
C02R H02R 0.9300 . ?
C02R C15 1.283(19) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.379(15) . ?
C5AA H5AA 0.9300 . ?
C5AA C15 1.37(2) . ?
C15 H15 0.9300 . ?
N1 C6AA 1.347(9) . ?
C6AA H6AA 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C7AA 1.329(9) . ?
C7AA H7AA 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C1 C0BA 1.3900 . ?
C2 N2 1.3900 . ?
N2 C8AA 1.3900 . ?
C8AA H8AA 0.9300 . ?
C8AA C9AA 1.3900 . ?
C9AA H9AA 0.9300 . ?
C9AA C0BA 1.3900 . ?
C0BA H0BA 0.9300 . ?
N01U C1BA 1.332(8) . ?
C1BA H1BA 0.9300 . ?
C2BA H2BA 0.9300 . ?
C2BA C3 1.369(8) . ?
C3 H3 0.9300 . ?
