# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adr-229-tcnq-3
_database_code_depnum_ccdc_archive 'CCDC 2076417'
loop_
_audit_author_name
_audit_author_address
'Rempei Ando'
;Hokkaido university
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        HPyB-TCNQ
_chemical_formula_moiety         '3.5(C12 H4 N4), 2(C18 H12 N3)'
_chemical_formula_sum            'C78 H38 N20'
_chemical_formula_weight         1255.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7083(2)
_cell_length_b                   17.6112(5)
_cell_length_c                   23.3347(4)
_cell_angle_alpha                96.381(2)
_cell_angle_beta                 96.351(2)
_cell_angle_gamma                94.418(2)
_cell_volume                     3115.97(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      3.8260
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.823
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_frames     
;
018f86ba203e9148ed9c6f268f504b12480394613fd
;
_diffrn_oxdiff_digest_hkl        
;
012a27f37a6ab494a36086ae2aa513e761c45d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7214
_reflns_number_total             12488
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.033
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adr-277-tcnq-hpyb-3
_database_code_depnum_ccdc_archive 'CCDC 2099513'
loop_
_audit_author_name
_audit_author_address
'Rempei Ando'
;Hokkaido university
Japan
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C36 H24 N6), 1.75(C12 H4 N4)'
_chemical_formula_sum            'C39 H19 N10'
_chemical_formula_weight         627.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.74030(10)
_cell_length_b                   17.6776(2)
_cell_length_c                   23.7797(2)
_cell_angle_alpha                96.4080(10)
_cell_angle_beta                 96.9700(10)
_cell_angle_gamma                94.6330(10)
_cell_volume                     3194.84(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3940
_cell_measurement_theta_min      3.3180
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.880
_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_absorpt_special_details   ?
_exptl_crystal_colour            'bluish blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_frames     
;
010be7f3d78d0296d6988b31308b4f38b800025d611
;
_diffrn_oxdiff_digest_hkl        
;
01fc364e6415ffa729ef55fa6cf60e5f6771d6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9328
_reflns_number_total             12782
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.080
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
