#------------------------------------------------------------------------------
#$Date: 2024-04-16 04:34:31 +0300 (Tue, 16 Apr 2024) $
#$Revision: 291222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248420.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_7248420
loop_
_publ_author_name
'Zhang, Dongyang'
'Zhang, Fengyuan'
'Du, Hanyun'
'Liu, Fei'
'Yi, Xiaohui'
'Chen, Jun'
'Hu, Ben-Lin'
_publ_section_title
;
 U-shaped stereoscopic design strategy toward N-doped nanographene
 segment.
;
_journal_issue                   17
_journal_name_full               'RSC advances'
_journal_page_first              11771
_journal_page_last               11774
_journal_paper_doi               10.1039/d4ra00788c
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C64 H60 N4'
_chemical_formula_sum            'C64 H60 N4'
_chemical_formula_weight         885.16
_chemical_name_common            BPQ
_chemical_name_systematic        Bis(pyreneloquinoxaline)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-02 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4386(8)
_cell_length_b                   9.7054(3)
_cell_length_c                   30.3886(7)
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    194.00
_cell_measurement_theta_max      78.72
_cell_measurement_theta_min      3.10
_cell_volume                     10070.9(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      194.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50391
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.943
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1635 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8535.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10415
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0711
_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)+(0.1244P)²+5.4549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6624
_reflns_number_total             10415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra00788c2.cif
_cod_data_source_block           cu_230723lu_lgpz219261_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248420
_shelx_shelxl_version_number     2019/3
_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   0.950
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C4A \\sim C3A \\sim C1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C24 \\sim C23 \\sim C22A \\sim C24A \\sim C23A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C32(H32A,H32B), C40(H40A,H40B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C53(H53), C44(H44), C35(H35), C34(H34), C28(H28), C6(H6), C51(H51),
 C46(H46), C29(H29), C49(H49), C48(H48), C13(H13), C11(H11), C9(H9), C8(H8)
4.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C1(H1A,H1B,H1C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C23(H23A,
 H23B,H23C), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F), C23A(H23D,H23E,H23F),
 C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.32611(6) 0.1623(2) 0.29319(6) 0.0363(5) Uani 1 1 d . . . . .
N4 N 0.29187(6) 0.2026(2) 0.36207(6) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.32526(6) -0.0619(2) 0.43766(7) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.37285(6) -0.0470(2) 0.38224(7) 0.0394(5) Uani 1 1 d . . . . .
C41 C 0.32217(7) 0.2778(3) 0.36146(8) 0.0346(5) Uani 1 1 d . . . . .
C43 C 0.36852(7) 0.3556(3) 0.32187(8) 0.0365(5) Uani 1 1 d . . . . .
C38 C 0.29557(7) 0.0843(3) 0.29382(8) 0.0355(5) Uani 1 1 d . . . . .
C19 C 0.35881(7) 0.0078(3) 0.45220(8) 0.0364(5) Uani 1 1 d . . . . .
C42 C 0.33842(7) 0.2613(3) 0.32508(8) 0.0339(5) Uani 1 1 d . . . . .
C54 C 0.33898(7) 0.3805(2) 0.39827(8) 0.0356(5) Uani 1 1 d . . . . .
C56 C 0.38341(7) 0.4568(3) 0.35705(8) 0.0372(5) Uani 1 1 d . . . . .
C37 C 0.27699(7) 0.1082(3) 0.32770(8) 0.0355(5) Uani 1 1 d . . . . .
C17 C 0.37170(7) 0.0706(3) 0.49864(8) 0.0368(5) Uani 1 1 d . . . . .
C20 C 0.38220(7) 0.0196(3) 0.42300(8) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.35312(8) 0.0429(3) 0.53071(8) 0.0403(6) Uani 1 1 d . . . . .
H18 H 0.331095 -0.016863 0.521771 0.048 Uiso 1 1 calc R U . . .
C55 C 0.36950(7) 0.4659(3) 0.39574(8) 0.0362(5) Uani 1 1 d . . . . .
C36 C 0.24376(7) 0.0263(3) 0.32598(8) 0.0370(5) Uani 1 1 d . . . . .
C16 C 0.40465(7) 0.1590(3) 0.51161(8) 0.0380(5) Uani 1 1 d . . . . .
C33 C 0.28328(8) -0.0274(3) 0.26168(8) 0.0395(6) Uani 1 1 d . . . . .
C26 C 0.31564(7) -0.1307(3) 0.39660(8) 0.0369(5) Uani 1 1 d . . . . .
C25 C 0.34070(7) -0.1280(3) 0.36905(8) 0.0385(5) Uani 1 1 d . . . . .
C27 C 0.27896(8) -0.2006(3) 0.37939(8) 0.0402(6) Uani 1 1 d . . . . .
C53 C 0.32488(8) 0.3966(3) 0.43518(8) 0.0397(6) Uani 1 1 d . . . . .
H53 H 0.304591 0.337566 0.436810 0.048 Uiso 1 1 calc R U . . .
C44 C 0.38090(7) 0.3527(3) 0.28325(8) 0.0415(6) Uani 1 1 d . . . . .
H44 H 0.371004 0.283284 0.260089 0.050 Uiso 1 1 calc R U . . .
C35 C 0.22737(8) -0.0540(3) 0.28719(9) 0.0421(6) Uani 1 1 d . . . . .
H35 H 0.201958 -0.091212 0.281086 0.050 Uiso 1 1 calc R U . . .
C50 C 0.38508(8) 0.5681(3) 0.43051(9) 0.0419(6) Uani 1 1 d . . . . .
C5 C 0.36596(8) 0.1005(3) 0.57557(9) 0.0419(6) Uani 1 1 d . . . . .
C30 C 0.33038(8) -0.2081(3) 0.32698(9) 0.0417(6) Uani 1 1 d . . . . .
C47 C 0.41146(7) 0.5516(3) 0.35306(9) 0.0436(6) Uani 1 1 d . . . . .
C34 C 0.24752(8) -0.0833(3) 0.25564(8) 0.0423(6) Uani 1 1 d . . . . .
H34 H 0.235782 -0.143253 0.229814 0.051 Uiso 1 1 calc R U . . .
C45 C 0.40745(7) 0.4493(3) 0.27777(9) 0.0448(6) Uani 1 1 d . . . . .
C39 C 0.23365(8) 0.0051(3) 0.37000(9) 0.0416(6) Uani 1 1 d . . . . .
H39A H 0.205192 0.019493 0.362349 0.050 Uiso 1 1 calc R U . . .
H39B H 0.247692 0.074417 0.393843 0.050 Uiso 1 1 calc R U . . .
C15 C 0.42677(7) 0.1782(3) 0.48108(9) 0.0402(6) Uani 1 1 d . . . . .
C28 C 0.27462(8) -0.2956(3) 0.34497(9) 0.0461(6) Uani 1 1 d . . . . .
H28 H 0.253590 -0.359489 0.337698 0.055 Uiso 1 1 calc R U . . .
C32 C 0.31299(8) -0.0986(3) 0.24542(9) 0.0444(6) Uani 1 1 d . . . . .
H32A H 0.325346 -0.030417 0.230721 0.053 Uiso 1 1 calc R U . . .
H32B H 0.299718 -0.168658 0.221479 0.053 Uiso 1 1 calc R U . . .
C6 C 0.39728(8) 0.1914(3) 0.58726(9) 0.0449(6) Uani 1 1 d . . . . .
H6 H 0.405813 0.233718 0.617345 0.054 Uiso 1 1 calc R U . . .
C14 C 0.41723(7) 0.1067(3) 0.43817(9) 0.0398(6) Uani 1 1 d . . . . .
C40 C 0.24499(8) -0.1434(3) 0.39104(9) 0.0425(6) Uani 1 1 d . . . . .
H40A H 0.252046 -0.139698 0.425567 0.051 Uiso 1 1 calc R U . . .
H40B H 0.222138 -0.205360 0.378273 0.051 Uiso 1 1 calc R U . . .
C7 C 0.41674(8) 0.2228(3) 0.55601(9) 0.0443(6) Uani 1 1 d . . . . .
C52 C 0.33979(8) 0.4971(3) 0.46982(8) 0.0422(6) Uani 1 1 d . . . . .
C51 C 0.36977(8) 0.5805(3) 0.46686(9) 0.0468(6) Uani 1 1 d . . . . .
H51 H 0.380356 0.648619 0.490316 0.056 Uiso 1 1 calc R U . . .
C46 C 0.42265(7) 0.5466(3) 0.31297(10) 0.0466(6) Uani 1 1 d . . . . .
H46 H 0.441113 0.611767 0.310030 0.056 Uiso 1 1 calc R U . . .
C10 C 0.46031(8) 0.2640(3) 0.49567(10) 0.0474(6) Uani 1 1 d . . . . .
C57 C 0.32168(9) 0.5228(3) 0.50794(9) 0.0476(7) Uani 1 1 d . . . . .
C29 C 0.30087(8) -0.3013(3) 0.31962(9) 0.0466(6) Uani 1 1 d . . . . .
H29 H 0.297744 -0.372044 0.296980 0.056 Uiso 1 1 calc R U . . .
C49 C 0.41471(8) 0.6584(3) 0.42648(10) 0.0501(7) Uani 1 1 d . . . . .
H49 H 0.426066 0.724510 0.450425 0.060 Uiso 1 1 calc R U . . .
C31 C 0.34550(8) -0.1701(3) 0.28785(9) 0.0485(7) Uani 1 1 d . . . . .
H31A H 0.354683 -0.254485 0.276566 0.058 Uiso 1 1 calc R U . . .
H31B H 0.368121 -0.107064 0.300383 0.058 Uiso 1 1 calc R U . . .
C48 C 0.42698(8) 0.6517(3) 0.38920(10) 0.0487(6) Uani 1 1 d . . . . .
H48 H 0.446246 0.714763 0.387121 0.058 Uiso 1 1 calc R U . . .
C12 C 0.47602(8) 0.1960(3) 0.42707(10) 0.0500(7) Uani 1 1 d . . . . .
C13 C 0.44197(8) 0.1161(3) 0.41210(9) 0.0449(6) Uani 1 1 d . . . . .
H13 H 0.435483 0.066782 0.383381 0.054 Uiso 1 1 calc R U . . .
C2 C 0.34686(9) 0.0619(3) 0.61174(10) 0.0524(7) Uani 1 1 d . U . . .
C11 C 0.48411(8) 0.2712(3) 0.46791(10) 0.0530(7) Uani 1 1 d . . . . .
H11 H 0.506429 0.329602 0.477568 0.064 Uiso 1 1 calc R U . . .
C9 C 0.47011(9) 0.3358(4) 0.53947(11) 0.0563(7) Uani 1 1 d . . . . .
H9 H 0.491318 0.399099 0.548293 0.068 Uiso 1 1 calc R U . . .
C8 C 0.44970(8) 0.3149(3) 0.56847(10) 0.0535(7) Uani 1 1 d . . . . .
H8 H 0.457291 0.362104 0.597679 0.064 Uiso 1 1 calc R U . . .
C21 C 0.50499(9) 0.1939(4) 0.40037(11) 0.0565(8) Uani 1 1 d . U . . .
C61 C 0.41771(9) 0.4462(4) 0.23297(10) 0.0598(9) Uani 1 1 d . . . . .
C59 C 0.29413(9) 0.6455(3) 0.49266(10) 0.0545(7) Uani 1 1 d . . . . .
H59A H 0.308868 0.726546 0.489028 0.082 Uiso 1 1 calc R U . . .
H59B H 0.282306 0.664300 0.516475 0.082 Uiso 1 1 calc R U . . .
H59C H 0.273473 0.624732 0.462627 0.082 Uiso 1 1 calc R U . . .
C58 C 0.29869(11) 0.3975(3) 0.51449(11) 0.0652(9) Uani 1 1 d . . . . .
H58A H 0.276061 0.382245 0.485797 0.098 Uiso 1 1 calc R U . . .
H58B H 0.289646 0.413898 0.540861 0.098 Uiso 1 1 calc R U . . .
H58C H 0.315636 0.316013 0.521029 0.098 Uiso 1 1 calc R U . . .
C60 C 0.35372(11) 0.5547(4) 0.55522(10) 0.0755(11) Uani 1 1 d . . . . .
H60A H 0.372742 0.479096 0.563741 0.113 Uiso 1 1 calc R U . . .
H60B H 0.341870 0.564834 0.579457 0.113 Uiso 1 1 calc R U . . .
H60C H 0.367016 0.640490 0.552684 0.113 Uiso 1 1 calc R U . . .
C62 C 0.38034(11) 0.4538(6) 0.19073(11) 0.0892(14) Uani 1 1 d . . . . .
H62A H 0.386791 0.460345 0.162069 0.134 Uiso 1 1 calc R U . . .
H62B H 0.365332 0.535267 0.193329 0.134 Uiso 1 1 calc R U . . .
H62C H 0.364688 0.370789 0.189402 0.134 Uiso 1 1 calc R U . . .
C63 C 0.43898(12) 0.3109(5) 0.23137(13) 0.0897(14) Uani 1 1 d . . . . .
H63A H 0.422819 0.232958 0.234103 0.135 Uiso 1 1 calc R U . . .
H63B H 0.464102 0.308664 0.257456 0.135 Uiso 1 1 calc R U . . .
H63C H 0.443590 0.304777 0.201536 0.135 Uiso 1 1 calc R U . . .
C64 C 0.44348(13) 0.5697(6) 0.23034(15) 0.1022(17) Uani 1 1 d . . . . .
H64A H 0.447729 0.568000 0.200236 0.153 Uiso 1 1 calc R U . . .
H64B H 0.468753 0.563802 0.256083 0.153 Uiso 1 1 calc R U . . .
H64C H 0.430328 0.655661 0.233043 0.153 Uiso 1 1 calc R U . . .
C1 C 0.3505(3) 0.1808(10) 0.6455(3) 0.093(3) Uani 0.594(7) 1 d . U P A 1
H1A H 0.332097 0.167444 0.662118 0.139 Uiso 0.594(7) 1 calc R U P A 1
H1B H 0.344476 0.267470 0.627812 0.139 Uiso 0.594(7) 1 calc R U P A 1
H1C H 0.377291 0.184380 0.668184 0.139 Uiso 0.594(7) 1 calc R U P A 1
C22 C 0.5396(2) 0.1201(10) 0.4272(3) 0.090(2) Uani 0.599(6) 1 d . U P B 1
H22A H 0.552530 0.167652 0.457073 0.135 Uiso 0.599(6) 1 calc R U P B 1
H22B H 0.557550 0.115612 0.409523 0.135 Uiso 0.599(6) 1 calc R U P B 1
H22C H 0.532565 0.026458 0.433334 0.135 Uiso 0.599(6) 1 calc R U P B 1
C24 C 0.5150(3) 0.3434(8) 0.3903(4) 0.094(2) Uani 0.599(6) 1 d . U P B 1
H24A H 0.490702 0.394886 0.375154 0.141 Uiso 0.599(6) 1 calc R U P B 1
H24B H 0.530347 0.341245 0.369493 0.141 Uiso 0.599(6) 1 calc R U P B 1
H24C H 0.530242 0.388493 0.419903 0.141 Uiso 0.599(6) 1 calc R U P B 1
C3 C 0.3019(2) 0.0489(13) 0.5864(3) 0.097(3) Uani 0.594(7) 1 d . U P A 1
H3A H 0.296020 -0.038199 0.568989 0.145 Uiso 0.594(7) 1 calc R U P A 1
H3B H 0.292555 0.125956 0.564448 0.145 Uiso 0.594(7) 1 calc R U P A 1
H3C H 0.288884 0.050800 0.609603 0.145 Uiso 0.594(7) 1 calc R U P A 1
C4 C 0.3628(3) -0.0689(9) 0.6342(3) 0.100(3) Uani 0.594(7) 1 d . U P A 1
H4A H 0.391291 -0.061497 0.648822 0.151 Uiso 0.594(7) 1 calc R U P A 1
H4B H 0.356255 -0.142223 0.610519 0.151 Uiso 0.594(7) 1 calc R U P A 1
H4C H 0.351434 -0.090682 0.658230 0.151 Uiso 0.594(7) 1 calc R U P A 1
C23 C 0.4865(2) 0.1267(12) 0.3510(3) 0.108(3) Uani 0.599(6) 1 d . U P B 1
H23A H 0.481155 0.029211 0.354627 0.162 Uiso 0.599(6) 1 calc R U P B 1
H23B H 0.504811 0.134521 0.333941 0.162 Uiso 0.599(6) 1 calc R U P B 1
H23C H 0.462036 0.174015 0.333473 0.162 Uiso 0.599(6) 1 calc R U P B 1
C22A C 0.5118(4) 0.0389(13) 0.3905(5) 0.096(3) Uani 0.401(6) 1 d . U P B 2
H22D H 0.517874 -0.014361 0.419571 0.143 Uiso 0.401(6) 1 calc R U P B 2
H22E H 0.533711 0.032328 0.378931 0.143 Uiso 0.401(6) 1 calc R U P B 2
H22F H 0.488068 0.001887 0.366787 0.143 Uiso 0.401(6) 1 calc R U P B 2
C24A C 0.5472(3) 0.2412(17) 0.4330(4) 0.092(3) Uani 0.401(6) 1 d . U P B 2
H24D H 0.546534 0.338700 0.441086 0.138 Uiso 0.401(6) 1 calc R U P B 2
H24E H 0.565675 0.228607 0.416319 0.138 Uiso 0.401(6) 1 calc R U P B 2
H24F H 0.555676 0.185792 0.461734 0.138 Uiso 0.401(6) 1 calc R U P B 2
C23A C 0.4901(3) 0.2717(17) 0.3605(4) 0.094(3) Uani 0.401(6) 1 d . U P B 2
H23D H 0.463206 0.242188 0.342940 0.141 Uiso 0.401(6) 1 calc R U P B 2
H23E H 0.506273 0.259623 0.340955 0.141 Uiso 0.401(6) 1 calc R U P B 2
H23F H 0.490047 0.369037 0.369089 0.141 Uiso 0.401(6) 1 calc R U P B 2
C4A C 0.3803(3) 0.0337(18) 0.6604(4) 0.100(4) Uani 0.406(7) 1 d . U P A 2
H4AA H 0.368645 0.001106 0.683083 0.150 Uiso 0.406(7) 1 calc R U P A 2
H4AB H 0.394817 0.119084 0.671931 0.150 Uiso 0.406(7) 1 calc R U P A 2
H4AC H 0.398169 -0.036550 0.656350 0.150 Uiso 0.406(7) 1 calc R U P A 2
C3A C 0.3188(4) -0.0551(14) 0.5968(4) 0.093(3) Uani 0.406(7) 1 d . U P A 2
H3AA H 0.333300 -0.141983 0.601220 0.140 Uiso 0.406(7) 1 calc R U P A 2
H3AB H 0.302704 -0.044306 0.563549 0.140 Uiso 0.406(7) 1 calc R U P A 2
H3AC H 0.301822 -0.055829 0.615704 0.140 Uiso 0.406(7) 1 calc R U P A 2
C1A C 0.3250(4) 0.1810(14) 0.6218(5) 0.087(3) Uani 0.406(7) 1 d . U P A 2
H1AA H 0.303124 0.205335 0.593369 0.130 Uiso 0.406(7) 1 calc R U P A 2
H1AB H 0.342714 0.260065 0.632049 0.130 Uiso 0.406(7) 1 calc R U P A 2
H1AC H 0.315005 0.155638 0.646748 0.130 Uiso 0.406(7) 1 calc R U P A 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
C42 N3 C38 117.75(19) . . ?
C41 N4 C37 118.20(18) . . ?
C19 N2 C26 118.1(2) . . ?
C20 N1 C25 118.2(2) . . ?
N4 C41 C42 121.2(2) . . ?
N4 C41 C54 119.45(19) . . ?
C42 C41 C54 119.4(2) . . ?
C56 C43 C42 119.0(2) . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 C56 119.9(2) . . ?
N3 C38 C37 121.1(2) . . ?
N3 C38 C33 118.7(2) . . ?
C33 C38 C37 120.1(2) . . ?
N2 C19 C17 118.9(2) . . ?
N2 C19 C20 120.7(2) . . ?
C20 C19 C17 120.4(2) . . ?
N3 C42 C41 121.3(2) . . ?
N3 C42 C43 118.43(19) . . ?
C41 C42 C43 120.3(2) . . ?
C55 C54 C41 119.1(2) . . ?
C53 C54 C41 121.1(2) . . ?
C53 C54 C55 119.8(2) . . ?
C43 C56 C55 120.7(2) . . ?
C47 C56 C43 119.1(2) . . ?
C47 C56 C55 120.2(2) . . ?
N4 C37 C38 120.1(2) . . ?
N4 C37 C36 120.61(19) . . ?
C36 C37 C38 119.2(2) . . ?
C18 C17 C19 121.7(2) . . ?
C18 C17 C16 119.6(2) . . ?
C16 C17 C19 118.6(2) . . ?
N1 C20 C19 121.5(2) . . ?
N1 C20 C14 119.0(2) . . ?
C19 C20 C14 119.5(2) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C5 121.8(2) . . ?
C5 C18 H18 119.1 . . ?
C54 C55 C56 121.2(2) . . ?
C54 C55 C50 119.3(2) . . ?
C50 C55 C56 119.4(2) . . ?
C37 C36 C39 120.3(2) . . ?
C35 C36 C37 117.2(2) . . ?
C35 C36 C39 121.0(2) . . ?
C17 C16 C15 120.7(2) . . ?
C7 C16 C17 119.0(2) . . ?
C7 C16 C15 120.2(2) . . ?
C38 C33 C32 119.0(2) . . ?
C34 C33 C38 116.9(2) . . ?
C34 C33 C32 122.4(2) . . ?
N2 C26 C25 121.1(2) . . ?
N2 C26 C27 118.8(2) . . ?
C27 C26 C25 120.0(2) . . ?
N1 C25 C26 119.9(2) . . ?
N1 C25 C30 120.8(2) . . ?
C30 C25 C26 119.2(2) . . ?
C26 C27 C40 118.7(2) . . ?
C28 C27 C26 116.5(2) . . ?
C28 C27 C40 123.0(2) . . ?
C54 C53 H53 119.1 . . ?
C54 C53 C52 121.8(2) . . ?
C52 C53 H53 119.1 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(3) . . ?
C45 C44 H44 119.1 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.5(2) . . ?
C34 C35 H35 119.3 . . ?
C55 C50 C49 119.0(2) . . ?
C51 C50 C55 118.7(2) . . ?
C51 C50 C49 122.3(2) . . ?
C18 C5 C2 121.3(2) . . ?
C6 C5 C18 118.1(2) . . ?
C6 C5 C2 120.6(2) . . ?
C25 C30 C31 120.9(2) . . ?
C29 C30 C25 117.0(2) . . ?
C29 C30 C31 120.9(2) . . ?
C56 C47 C46 119.1(2) . . ?
C56 C47 C48 118.8(2) . . ?
C46 C47 C48 122.0(2) . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C44 C45 C61 119.1(3) . . ?
C46 C45 C44 118.1(2) . . ?
C46 C45 C61 122.8(2) . . ?
C36 C39 H39A 109.3 . . ?
C36 C39 H39B 109.3 . . ?
C36 C39 C40 111.8(2) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 C10 119.1(2) . . ?
C10 C15 C16 119.4(2) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 C31 110.79(19) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C15 C14 C20 118.8(2) . . ?
C13 C14 C20 121.6(2) . . ?
C13 C14 C15 119.6(2) . . ?
C27 C40 C39 111.30(19) . . ?
C27 C40 H40A 109.4 . . ?
C27 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C16 C7 C8 118.6(2) . . ?
C6 C7 C16 119.3(2) . . ?
C6 C7 C8 122.0(2) . . ?
C53 C52 C57 121.5(2) . . ?
C51 C52 C53 117.8(2) . . ?
C51 C52 C57 120.5(2) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(2) . . ?
C52 C51 H51 118.7 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 122.0(2) . . ?
C45 C46 H46 119.0 . . ?
C15 C10 C9 119.0(2) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 121.8(3) . . ?
C59 C57 C52 107.9(2) . . ?
C59 C57 C58 109.2(3) . . ?
C59 C57 C60 109.5(3) . . ?
C58 C57 C52 111.5(2) . . ?
C58 C57 C60 108.1(3) . . ?
C60 C57 C52 110.6(3) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C30 C31 C32 111.9(2) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C13 C12 C21 121.0(3) . . ?
C11 C12 C13 118.2(2) . . ?
C11 C12 C21 120.7(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C5 C2 C3 109.0(3) . . ?
C5 C2 C4A 108.5(4) . . ?
C1 C2 C5 110.0(4) . . ?
C1 C2 C3 103.0(6) . . ?
C4 C2 C5 109.9(3) . . ?
C4 C2 C1 114.8(6) . . ?
C4 C2 C3 109.8(6) . . ?
C3A C2 C5 113.7(4) . . ?
C3A C2 C4A 112.2(8) . . ?
C3A C2 C1A 107.1(8) . . ?
C1A C2 C5 111.3(5) . . ?
C1A C2 C4A 103.5(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C12 C21 C24 110.1(3) . . ?
C12 C21 C23 111.6(3) . . ?
C12 C21 C22A 107.2(4) . . ?
C12 C21 C24A 111.3(4) . . ?
C22 C21 C12 109.7(3) . . ?
C22 C21 C24 111.0(6) . . ?
C22 C21 C23 109.7(6) . . ?
C24 C21 C23 104.7(6) . . ?
C22A C21 C24A 102.4(8) . . ?
C23A C21 C12 109.0(4) . . ?
C23A C21 C22A 113.6(9) . . ?
C23A C21 C24A 113.2(8) . . ?
C45 C61 C63 109.1(3) . . ?
C45 C61 C64 111.9(3) . . ?
C62 C61 C45 109.1(2) . . ?
C62 C61 C63 109.3(4) . . ?
C62 C61 C64 107.6(3) . . ?
C63 C61 C64 109.9(3) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C38 1.352(3) . ?
N3 C42 1.326(3) . ?
N4 C41 1.329(3) . ?
N4 C37 1.352(3) . ?
N2 C19 1.331(3) . ?
N2 C26 1.349(3) . ?
N1 C20 1.332(3) . ?
N1 C25 1.350(3) . ?
C41 C42 1.434(3) . ?
C41 C54 1.463(3) . ?
C43 C42 1.458(3) . ?
C43 C56 1.413(4) . ?
C43 C44 1.397(3) . ?
C38 C37 1.435(3) . ?
C38 C33 1.422(3) . ?
C19 C17 1.457(3) . ?
C19 C20 1.433(3) . ?
C54 C55 1.411(3) . ?
C54 C53 1.396(3) . ?
C56 C55 1.437(3) . ?
C56 C47 1.412(4) . ?
C37 C36 1.434(3) . ?
C17 C18 1.393(3) . ?
C17 C16 1.415(4) . ?
C20 C14 1.465(4) . ?
C18 H18 0.9500 . ?
C18 C5 1.395(4) . ?
C55 C50 1.415(4) . ?
C36 C35 1.365(4) . ?
C36 C39 1.521(3) . ?
C16 C15 1.438(3) . ?
C16 C7 1.408(4) . ?
C33 C34 1.364(4) . ?
C33 C32 1.506(3) . ?
C26 C25 1.438(3) . ?
C26 C27 1.425(4) . ?
C25 C30 1.429(3) . ?
C27 C28 1.361(4) . ?
C27 C40 1.507(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.398(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.425(3) . ?
C50 C51 1.406(3) . ?
C50 C49 1.428(4) . ?
C5 C6 1.387(4) . ?
C5 C2 1.539(3) . ?
C30 C29 1.363(4) . ?
C30 C31 1.520(3) . ?
C47 C46 1.414(4) . ?
C47 C48 1.427(4) . ?
C34 H34 0.9500 . ?
C45 C46 1.389(4) . ?
C45 C61 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.573(4) . ?
C15 C14 1.409(4) . ?
C15 C10 1.416(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.423(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.575(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(3) . ?
C14 C13 1.395(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C7 C8 1.438(4) . ?
C52 C51 1.387(4) . ?
C52 C57 1.541(3) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C10 C11 1.407(4) . ?
C10 C9 1.432(4) . ?
C57 C59 1.522(4) . ?
C57 C58 1.528(4) . ?
C57 C60 1.534(4) . ?
C29 H29 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.357(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C48 H48 0.9500 . ?
C12 C13 1.398(4) . ?
C12 C11 1.380(4) . ?
C12 C21 1.540(3) . ?
C13 H13 0.9500 . ?
C2 C1 1.518(8) . ?
C2 C3 1.552(8) . ?
C2 C4 1.461(7) . ?
C2 C4A 1.577(11) . ?
C2 C3A 1.489(10) . ?
C2 C1A 1.494(12) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.352(4) . ?
C8 H8 0.9500 . ?
C21 C22 1.433(7) . ?
C21 C24 1.553(8) . ?
C21 C23 1.556(8) . ?
C21 C22A 1.571(12) . ?
C21 C24A 1.580(11) . ?
C21 C23A 1.369(10) . ?
C61 C62 1.512(5) . ?
C61 C63 1.534(6) . ?
C61 C64 1.541(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C38 C37 N4 -5.3(4) . . . . ?
N3 C38 C37 C36 177.6(2) . . . . ?
N3 C38 C33 C34 -165.3(2) . . . . ?
N3 C38 C33 C32 29.1(3) . . . . ?
N4 C41 C42 N3 -6.0(4) . . . . ?
N4 C41 C42 C43 172.7(2) . . . . ?
N4 C41 C54 C55 -176.0(2) . . . . ?
N4 C41 C54 C53 2.9(4) . . . . ?
N4 C37 C36 C35 171.9(2) . . . . ?
N4 C37 C36 C39 -22.0(4) . . . . ?
N2 C19 C17 C18 9.7(4) . . . . ?
N2 C19 C17 C16 -172.1(2) . . . . ?
N2 C19 C20 N1 -5.3(4) . . . . ?
N2 C19 C20 C14 174.8(2) . . . . ?
N2 C26 C25 N1 -5.3(4) . . . . ?
N2 C26 C25 C30 176.8(2) . . . . ?
N2 C26 C27 C28 -164.0(2) . . . . ?
N2 C26 C27 C40 30.5(3) . . . . ?
N1 C20 C14 C15 179.3(2) . . . . ?
N1 C20 C14 C13 -3.2(4) . . . . ?
N1 C25 C30 C29 171.0(2) . . . . ?
N1 C25 C30 C31 -21.5(4) . . . . ?
C41 N4 C37 C38 4.5(3) . . . . ?
C41 N4 C37 C36 -178.5(2) . . . . ?
C41 C54 C55 C56 2.0(3) . . . . ?
C41 C54 C55 C50 178.2(2) . . . . ?
C41 C54 C53 C52 -178.0(2) . . . . ?
C43 C56 C55 C54 -4.0(4) . . . . ?
C43 C56 C55 C50 179.8(2) . . . . ?
C43 C56 C47 C46 2.7(4) . . . . ?
C43 C56 C47 C48 -178.7(2) . . . . ?
C43 C44 C45 C46 2.4(4) . . . . ?
C43 C44 C45 C61 -175.9(2) . . . . ?
C38 N3 C42 C41 5.1(3) . . . . ?
C38 N3 C42 C43 -173.6(2) . . . . ?
C38 C37 C36 C35 -11.1(3) . . . . ?
C38 C37 C36 C39 155.0(2) . . . . ?
C38 C33 C34 C35 -13.9(4) . . . . ?
C38 C33 C32 C31 63.5(3) . . . . ?
C19 N2 C26 C25 -0.6(3) . . . . ?
C19 N2 C26 C27 -177.1(2) . . . . ?
C19 C17 C18 C5 178.5(2) . . . . ?
C19 C17 C16 C15 -4.7(4) . . . . ?
C19 C17 C16 C7 178.5(2) . . . . ?
C19 C20 C14 C15 -0.8(4) . . . . ?
C19 C20 C14 C13 176.8(2) . . . . ?
C42 N3 C38 C37 0.3(3) . . . . ?
C42 N3 C38 C33 -176.5(2) . . . . ?
C42 C41 C54 C55 3.3(3) . . . . ?
C42 C41 C54 C53 -177.8(2) . . . . ?
C42 C43 C56 C55 0.7(3) . . . . ?
C42 C43 C56 C47 -177.6(2) . . . . ?
C42 C43 C44 C45 174.9(2) . . . . ?
C54 C41 C42 N3 174.7(2) . . . . ?
C54 C41 C42 C43 -6.6(3) . . . . ?
C54 C55 C50 C51 0.5(4) . . . . ?
C54 C55 C50 C49 -177.1(2) . . . . ?
C54 C53 C52 C51 -0.8(4) . . . . ?
C54 C53 C52 C57 174.5(2) . . . . ?
C56 C43 C42 N3 -176.6(2) . . . . ?
C56 C43 C42 C41 4.6(3) . . . . ?
C56 C43 C44 C45 -1.0(4) . . . . ?
C56 C55 C50 C51 176.8(2) . . . . ?
C56 C55 C50 C49 -0.8(4) . . . . ?
C56 C47 C46 C45 -1.3(4) . . . . ?
C56 C47 C48 C49 -1.2(4) . . . . ?
C37 N4 C41 C42 0.9(3) . . . . ?
C37 N4 C41 C54 -179.8(2) . . . . ?
C37 C38 C33 C34 17.9(4) . . . . ?
C37 C38 C33 C32 -147.7(2) . . . . ?
C37 C36 C35 C34 15.5(4) . . . . ?
C37 C36 C39 C40 -104.9(3) . . . . ?
C17 C19 C20 N1 173.9(2) . . . . ?
C17 C19 C20 C14 -6.0(4) . . . . ?
C17 C18 C5 C6 2.3(4) . . . . ?
C17 C18 C5 C2 -176.0(2) . . . . ?
C17 C16 C15 C14 -2.1(4) . . . . ?
C17 C16 C15 C10 -178.1(2) . . . . ?
C17 C16 C7 C6 3.6(4) . . . . ?
C17 C16 C7 C8 -178.6(3) . . . . ?
C20 N1 C25 C26 5.7(3) . . . . ?
C20 N1 C25 C30 -176.5(2) . . . . ?
C20 C19 C17 C18 -169.6(2) . . . . ?
C20 C19 C17 C16 8.7(3) . . . . ?
C20 C14 C13 C12 -178.2(3) . . . . ?
C18 C17 C16 C15 173.6(2) . . . . ?
C18 C17 C16 C7 -3.2(4) . . . . ?
C18 C5 C6 C7 -2.0(4) . . . . ?
C18 C5 C2 C1 -151.8(6) . . . . ?
C18 C5 C2 C3 -39.5(6) . . . . ?
C18 C5 C2 C4 81.0(6) . . . . ?
C18 C5 C2 C4A 134.5(7) . . . . ?
C18 C5 C2 C3A 8.8(9) . . . . ?
C18 C5 C2 C1A -112.2(8) . . . . ?
C55 C54 C53 C52 0.9(4) . . . . ?
C55 C56 C47 C46 -175.6(2) . . . . ?
C55 C56 C47 C48 3.0(4) . . . . ?
C55 C50 C51 C52 -0.4(4) . . . . ?
C55 C50 C49 C48 2.7(4) . . . . ?
C36 C35 C34 C33 -3.0(4) . . . . ?
C36 C39 C40 C27 28.1(3) . . . . ?
C16 C17 C18 C5 0.3(4) . . . . ?
C16 C15 C14 C20 4.9(4) . . . . ?
C16 C15 C14 C13 -172.7(2) . . . . ?
C16 C15 C10 C11 173.5(3) . . . . ?
C16 C15 C10 C9 -3.5(4) . . . . ?
C16 C7 C8 C9 -3.1(5) . . . . ?
C33 C38 C37 N4 171.4(2) . . . . ?
C33 C38 C37 C36 -5.6(3) . . . . ?
C33 C32 C31 C30 26.5(3) . . . . ?
C26 N2 C19 C17 -173.6(2) . . . . ?
C26 N2 C19 C20 5.6(3) . . . . ?
C26 C25 C30 C29 -11.1(4) . . . . ?
C26 C25 C30 C31 156.4(2) . . . . ?
C26 C27 C28 C29 -14.8(4) . . . . ?
C26 C27 C40 C39 62.2(3) . . . . ?
C25 N1 C20 C19 -0.7(4) . . . . ?
C25 N1 C20 C14 179.3(2) . . . . ?
C25 C26 C27 C28 19.5(3) . . . . ?
C25 C26 C27 C40 -146.0(2) . . . . ?
C25 C30 C29 C28 16.4(4) . . . . ?
C25 C30 C31 C32 -103.7(3) . . . . ?
C27 C26 C25 N1 171.2(2) . . . . ?
C27 C26 C25 C30 -6.7(4) . . . . ?
C27 C28 C29 C30 -3.3(4) . . . . ?
C53 C54 C55 C56 -177.0(2) . . . . ?
C53 C54 C55 C50 -0.7(4) . . . . ?
C53 C52 C51 C50 0.6(4) . . . . ?
C53 C52 C57 C59 -98.1(3) . . . . ?
C53 C52 C57 C58 21.9(4) . . . . ?
C53 C52 C57 C60 142.3(3) . . . . ?
C44 C43 C42 N3 7.4(3) . . . . ?
C44 C43 C42 C41 -171.4(2) . . . . ?
C44 C43 C56 C55 176.7(2) . . . . ?
C44 C43 C56 C47 -1.5(4) . . . . ?
C44 C45 C46 C47 -1.2(4) . . . . ?
C44 C45 C61 C62 54.4(4) . . . . ?
C44 C45 C61 C63 -64.9(4) . . . . ?
C44 C45 C61 C64 173.3(3) . . . . ?
C35 C36 C39 C40 60.6(3) . . . . ?
C50 C49 C48 C47 -1.6(4) . . . . ?
C5 C6 C7 C16 -1.0(4) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C47 C56 C55 C54 174.2(2) . . . . ?
C47 C56 C55 C50 -2.0(4) . . . . ?
C34 C33 C32 C31 -101.3(3) . . . . ?
C39 C36 C35 C34 -150.4(2) . . . . ?
C15 C16 C7 C6 -173.3(2) . . . . ?
C15 C16 C7 C8 4.5(4) . . . . ?
C15 C14 C13 C12 -0.7(4) . . . . ?
C15 C10 C11 C12 -0.7(5) . . . . ?
C15 C10 C9 C8 5.0(5) . . . . ?
C28 C27 C40 C39 -102.3(3) . . . . ?
C32 C33 C34 C35 151.2(2) . . . . ?
C6 C5 C2 C1 30.0(6) . . . . ?
C6 C5 C2 C3 142.3(5) . . . . ?
C6 C5 C2 C4 -97.3(6) . . . . ?
C6 C5 C2 C4A -43.8(8) . . . . ?
C6 C5 C2 C3A -169.4(8) . . . . ?
C6 C5 C2 C1A 69.5(8) . . . . ?
C6 C7 C8 C9 174.7(3) . . . . ?
C14 C15 C10 C11 -2.6(4) . . . . ?
C14 C15 C10 C9 -179.5(3) . . . . ?
C40 C27 C28 C29 150.0(3) . . . . ?
C7 C16 C15 C14 174.7(2) . . . . ?
C7 C16 C15 C10 -1.2(4) . . . . ?
C51 C50 C49 C48 -174.8(3) . . . . ?
C51 C52 C57 C59 77.2(3) . . . . ?
C51 C52 C57 C58 -162.9(3) . . . . ?
C51 C52 C57 C60 -42.5(4) . . . . ?
C46 C47 C48 C49 177.3(3) . . . . ?
C46 C45 C61 C62 -123.8(3) . . . . ?
C46 C45 C61 C63 116.9(3) . . . . ?
C46 C45 C61 C64 -4.9(4) . . . . ?
C10 C15 C14 C20 -179.2(2) . . . . ?
C10 C15 C14 C13 3.2(4) . . . . ?
C10 C9 C8 C7 -1.7(5) . . . . ?
C57 C52 C51 C50 -174.8(2) . . . . ?
C29 C30 C31 C32 63.3(3) . . . . ?
C49 C50 C51 C52 177.1(3) . . . . ?
C31 C30 C29 C28 -151.2(3) . . . . ?
C48 C47 C46 C45 -179.9(3) . . . . ?
C13 C12 C11 C10 3.3(5) . . . . ?
C13 C12 C21 C22 -107.3(6) . . . . ?
C13 C12 C21 C24 130.3(5) . . . . ?
C13 C12 C21 C23 14.5(6) . . . . ?
C13 C12 C21 C22A -46.4(7) . . . . ?
C13 C12 C21 C24A -157.6(7) . . . . ?
C13 C12 C21 C23A 77.0(9) . . . . ?
C2 C5 C6 C7 176.4(3) . . . . ?
C11 C10 C9 C8 -171.9(3) . . . . ?
C11 C12 C13 C14 -2.6(4) . . . . ?
C11 C12 C21 C22 69.1(6) . . . . ?
C11 C12 C21 C24 -53.3(6) . . . . ?
C11 C12 C21 C23 -169.1(6) . . . . ?
C11 C12 C21 C22A 130.1(7) . . . . ?
C11 C12 C21 C24A 18.9(8) . . . . ?
C11 C12 C21 C23A -106.6(9) . . . . ?
C9 C10 C11 C12 176.2(3) . . . . ?
C21 C12 C13 C14 174.0(3) . . . . ?
C21 C12 C11 C10 -173.3(3) . . . . ?
C61 C45 C46 C47 177.1(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.388 0.250 204.6 35.3 ?
2 0.000 -0.388 0.750 204.6 35.3 ?
3 0.180 0.304 0.807 13.9 0.0 ?
4 0.180 0.696 0.307 13.9 0.0 ?
5 0.224 0.370 0.537 7.9 0.0 ?
6 0.224 0.630 0.038 7.9 0.0 ?
7 0.276 0.130 0.462 7.9 0.0 ?
8 0.276 0.870 0.963 7.9 0.0 ?
9 0.320 0.196 0.193 13.9 0.0 ?
10 0.320 0.804 0.693 13.9 0.0 ?
11 0.500 -0.112 0.250 204.6 35.2 ?
12 0.500 0.112 0.750 204.6 35.2 ?
13 0.680 0.196 0.307 13.9 0.0 ?
14 0.680 0.804 0.807 13.9 0.0 ?
15 0.724 0.130 0.038 7.9 0.0 ?
16 0.724 0.870 0.537 7.9 0.0 ?
17 0.776 0.370 0.963 7.9 0.0 ?
18 0.776 0.630 0.462 7.9 0.0 ?
19 0.820 0.304 0.693 13.9 0.0 ?
20 0.820 0.696 0.193 13.9 0.0 ?
