#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:47:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241177.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_7241177
loop_
_publ_author_name
'Li, Shanji'
'Wen, Huawen'
'Yuan, Ningning'
'Xie, Pengbo'
'Qin, Jinlan'
'Wang, Zhengfang'
_publ_section_title
;
 Synthesis, characterization and computational studies of Zn complex based
 on the 8-hydroxyquinoline group containing benzimidazole
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              32490
_journal_page_last               32496
_journal_paper_doi               10.1039/D0RA05168C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 N4 O2, C2 H6 O1'
_chemical_formula_sum            'C28 H24 N4 O3'
_chemical_formula_weight         464.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-05
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.928(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8401(2)
_cell_length_b                   15.7704(3)
_cell_length_c                   16.9216(5)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      66.6930
_cell_measurement_theta_min      2.7025
_cell_volume                     2279.45(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7938  126.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega  124.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -130.0000   38.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  133.00  170.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   29.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   95.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega  108.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   17.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  131.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 26 omega   92.00  127.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 27 omega   15.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 31 omega   51.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   56.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 33 omega  113.00  157.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 34 omega   83.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 35 omega   52.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   66.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   23.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1216994000
_diffrn_orient_matrix_UB_12      -0.0714596000
_diffrn_orient_matrix_UB_13      0.0253380000
_diffrn_orient_matrix_UB_21      0.0084479000
_diffrn_orient_matrix_UB_22      0.0171748000
_diffrn_orient_matrix_UB_23      0.0906696000
_diffrn_orient_matrix_UB_31      -0.1327893000
_diffrn_orient_matrix_UB_32      -0.0643845000
_diffrn_orient_matrix_UB_33      -0.0039720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19470
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.89
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.3767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3244
_reflns_number_total             4047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra05168c2.cif
_cod_data_source_block           exp_10738
_cod_depositor_comments
'Adding full bibliography for 7241176--7241177.cif.'
_cod_database_code               7241177
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2271(2) 1.09282(11) 0.04644(11) 0.0595(4) Uani 1 1 d . . .
C2 C 0.1258(2) 1.15368(12) 0.00668(12) 0.0667(5) Uani 1 1 d . . .
H2 H 0.1131 1.2046 0.0342 0.080 Uiso 1 1 calc R . .
C3 C 0.0412(2) 1.14132(12) -0.07396(13) 0.0699(5) Uani 1 1 d . . .
H3 H -0.0298 1.1839 -0.1006 0.084 Uiso 1 1 calc R . .
C4 C 0.0583(2) 1.06946(13) -0.11547(13) 0.0708(5) Uani 1 1 d . . .
H4 H 0.0007 1.0627 -0.1708 0.085 Uiso 1 1 calc R . .
C5 C 0.16163(19) 1.00495(11) -0.07619(11) 0.0579(4) Uani 1 1 d . . .
C6 C 0.24738(18) 1.01691(10) 0.00566(10) 0.0510(4) Uani 1 1 d . . .
C7 C 0.37603(18) 0.88985(10) 0.01024(10) 0.0513(4) Uani 1 1 d . . .
C8 C 0.2965(2) 0.87212(12) -0.07153(11) 0.0646(5) Uani 1 1 d . . .
H8 H 0.3169 0.8211 -0.0968 0.078 Uiso 1 1 calc R . .
C9 C 0.1902(2) 0.92891(13) -0.11378(12) 0.0702(5) Uani 1 1 d . . .
H9 H 0.1350 0.9173 -0.1688 0.084 Uiso 1 1 calc R . .
C10 C 0.49225(18) 0.82861(10) 0.05574(10) 0.0509(4) Uani 1 1 d . . .
C11 C 0.63924(19) 0.71808(11) 0.08261(10) 0.0559(4) Uani 1 1 d . . .
C12 C 0.67521(19) 0.76771(10) 0.15307(11) 0.0554(4) Uani 1 1 d . . .
C13 C 0.7851(2) 0.74308(13) 0.22420(12) 0.0667(5) Uani 1 1 d . . .
H13 H 0.8071 0.7767 0.2724 0.080 Uiso 1 1 calc R . .
C14 C 0.8598(2) 0.66727(14) 0.22059(13) 0.0741(5) Uani 1 1 d . . .
H14 H 0.9358 0.6481 0.2677 0.089 Uiso 1 1 calc R . .
C15 C 0.8277(2) 0.61786(13) 0.15038(13) 0.0733(5) Uani 1 1 d . . .
H15 H 0.8833 0.5663 0.1505 0.088 Uiso 1 1 calc R . .
C16 C 0.7178(2) 0.64161(12) 0.08065(12) 0.0658(5) Uani 1 1 d . . .
H16 H 0.6960 0.6073 0.0329 0.079 Uiso 1 1 calc R . .
C17 C 0.58083(19) 0.90679(10) 0.19427(10) 0.0546(4) Uani 1 1 d . . .
H17A H 0.5748 0.9623 0.1663 0.065 Uiso 1 1 calc R . .
H17B H 0.6806 0.9050 0.2375 0.065 Uiso 1 1 calc R . .
C18 C 0.44624(19) 0.89943(10) 0.23347(10) 0.0520(4) Uani 1 1 d . . .
C19 C 0.3989(2) 0.81935(10) 0.25587(10) 0.0581(4) Uani 1 1 d . . .
H19 H 0.4475 0.7691 0.2435 0.070 Uiso 1 1 calc R . .
C20 C 0.2839(2) 0.81495(11) 0.29515(11) 0.0614(4) Uani 1 1 d . . .
H20 H 0.2518 0.7614 0.3107 0.074 Uiso 1 1 calc R . .
C21 C 0.2113(2) 0.88959(11) 0.31307(11) 0.0567(4) Uani 1 1 d . . .
C22 C 0.26352(19) 0.96701(10) 0.28674(10) 0.0559(4) Uani 1 1 d . . .
C23 C 0.1889(2) 1.04335(12) 0.30069(13) 0.0704(5) Uani 1 1 d . . .
C24 C 0.0711(2) 1.04120(13) 0.33935(14) 0.0744(5) Uani 1 1 d . . .
H24 H 0.0222 1.0926 0.3486 0.089 Uiso 1 1 calc R . .
C25 C 0.0217(2) 0.96492(13) 0.36531(13) 0.0717(5) Uani 1 1 d . . .
H25 H -0.0607 0.9649 0.3919 0.086 Uiso 1 1 calc R . .
C26 C 0.0895(2) 0.89035(12) 0.35325(12) 0.0658(5) Uani 1 1 d . . .
H26 H 0.0551 0.8388 0.3718 0.079 Uiso 1 1 calc R . .
N1 N 0.35229(15) 0.95962(8) 0.04835(8) 0.0513(3) Uani 1 1 d . . .
N2 N 0.58118(15) 0.83903(8) 0.13487(8) 0.0525(3) Uani 1 1 d . . .
N3 N 0.52317(16) 0.75694(9) 0.02252(8) 0.0561(3) Uani 1 1 d . . .
N4 N 0.38009(16) 0.97085(8) 0.24689(9) 0.0557(3) Uani 1 1 d . . .
O1 O 0.31291(19) 1.10411(8) 0.12482(8) 0.0791(4) Uani 1 1 d . . .
H1 H 0.3478 1.0571 0.1449 0.119 Uiso 1 1 calc R . .
O2 O 0.2313(2) 1.11892(9) 0.27593(14) 0.1099(7) Uani 1 1 d . . .
H2A H 0.2804 1.1112 0.2401 0.165 Uiso 1 1 calc R . .
O3 O 0.7181(10) 0.3495(5) 0.0682(6) 0.115(3) Uani 0.649(9) 1 d P A 1
C27 C 0.8333(5) 0.3367(3) 0.0233(3) 0.0855(14) Uani 0.649(9) 1 d P A 1
C28 C 0.9220(5) 0.4153(4) 0.0224(3) 0.0992(17) Uani 0.649(9) 1 d P A 1
O3' O 0.7271(13) 0.3470(4) 0.0816(8) 0.069(3) Uani 0.351(9) 1 d P A 2
C27' C 0.8103(9) 0.3963(5) 0.0422(4) 0.077(3) Uani 0.351(9) 1 d P A 2
C28' C 0.8728(11) 0.3482(7) -0.0177(7) 0.104(3) Uani 0.351(9) 1 d 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'
O O 0.0492 0.0322 '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
C2 C1 C6 120.22(17) . . ?
O1 C1 C2 121.26(16) . . ?
O1 C1 C6 118.49(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.24(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.31(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.02(18) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 118.97(17) . . ?
C6 C5 C9 116.33(15) . . ?
C9 C5 C4 124.67(17) . . ?
C5 C6 C1 119.22(15) . . ?
N1 C6 C1 117.20(15) . . ?
N1 C6 C5 123.57(15) . . ?
C8 C7 C10 119.15(15) . . ?
N1 C7 C8 122.92(15) . . ?
N1 C7 C10 117.93(14) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.20(17) . . ?
C9 C8 H8 120.4 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.16(17) . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C7 125.19(14) . . ?
N3 C10 C7 122.05(15) . . ?
N3 C10 N2 112.75(13) . . ?
C12 C11 C16 120.04(16) . . ?
N3 C11 C12 109.99(14) . . ?
N3 C11 C16 129.98(17) . . ?
C11 C12 C13 122.52(16) . . ?
N2 C12 C11 105.92(14) . . ?
N2 C12 C13 131.55(17) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.10(19) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.14(19) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.71(18) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 121.3 . . ?
C15 C16 C11 117.47(19) . . ?
C15 C16 H16 121.3 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N2 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
N2 C17 C18 112.72(13) . . ?
C19 C18 C17 120.55(14) . . ?
N4 C18 C17 116.49(14) . . ?
N4 C18 C19 122.94(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.33(16) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.27(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 116.63(15) . . ?
C20 C21 C26 123.74(16) . . ?
C26 C21 C22 119.61(16) . . ?
C21 C22 C23 118.34(16) . . ?
N4 C22 C21 122.69(15) . . ?
N4 C22 C23 118.96(15) . . ?
C24 C23 C22 120.16(17) . . ?
O2 C23 C22 121.27(16) . . ?
O2 C23 C24 118.57(17) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.90(18) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.02(17) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.96(17) . . ?
C25 C26 H26 120.0 . . ?
C7 N1 C6 117.82(14) . . ?
C10 N2 C12 106.20(13) . . ?
C10 N2 C17 130.66(13) . . ?
C12 N2 C17 123.09(14) . . ?
C10 N3 C11 105.13(14) . . ?
C18 N4 C22 118.11(14) . . ?
C1 O1 H1 109.5 . . ?
C23 O2 H2A 109.5 . . ?
O3 C27 H27C 109.7 . . ?
O3 C27 H27D 109.7 . . ?
O3 C27 C28 110.0(5) . . ?
H27C C27 H27D 108.2 . . ?
C28 C27 H27C 109.7 . . ?
C28 C27 H27D 109.7 . . ?
C27' O3' H3' 109.5 . . ?
O3' C27' H27A 109.0 . . ?
O3' C27' H27B 109.0 . . ?
O3' C27' C28' 112.8(8) . . ?
H27A C27' H27B 107.8 . . ?
C28' C27' H27A 109.0 . . ?
C28' C27' H27B 109.0 . . ?
C27' C28' H28A 109.5 . . ?
C27' C28' H28B 109.5 . . ?
C27' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 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
C1 C2 1.365(2) . ?
C1 C6 1.416(2) . ?
C1 O1 1.360(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 C6 1.410(2) . ?
C5 C9 1.410(3) . ?
C6 N1 1.361(2) . ?
C7 C8 1.409(2) . ?
C7 C10 1.474(2) . ?
C7 N1 1.319(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.377(2) . ?
C10 N3 1.322(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(2) . ?
C11 N3 1.387(2) . ?
C12 C13 1.393(3) . ?
C12 N2 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(2) . ?
C17 N2 1.468(2) . ?
C18 C19 1.412(2) . ?
C18 N4 1.316(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(2) . ?
C21 C22 1.417(2) . ?
C21 C26 1.413(3) . ?
C22 C23 1.421(2) . ?
C22 N4 1.370(2) . ?
C23 C24 1.366(3) . ?
C23 O2 1.348(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(3) . ?
C26 H26 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
O3 H3A 0.8400 . ?
O3 C27 1.433(9) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.469(9) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
O3' H3' 0.8400 . ?
O3' C27' 1.358(14) . ?
C27' H27A 0.9900 . ?
C27' H27B 0.9900 . ?
C27' C28' 1.483(15) . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 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
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 N1 C7 -177.88(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 N1 178.77(16) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C9 -178.79(19) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 N1 -178.50(15) . . . . ?
C4 C5 C9 C8 177.51(19) . . . . ?
C5 C6 N1 C7 1.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C9 C8 -0.5(3) . . . . ?
C7 C8 C9 C5 0.7(3) . . . . ?
C7 C10 N2 C12 -179.30(14) . . . . ?
C7 C10 N2 C17 3.4(2) . . . . ?
C7 C10 N3 C11 178.63(14) . . . . ?
C8 C7 C10 N2 178.09(15) . . . . ?
C8 C7 C10 N3 -0.8(2) . . . . ?
C8 C7 N1 C6 -0.8(2) . . . . ?
C9 C5 C6 C1 178.52(16) . . . . ?
C9 C5 C6 N1 -0.4(2) . . . . ?
C10 C7 C8 C9 -179.45(17) . . . . ?
C10 C7 N1 C6 178.62(13) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 N2 C10 0.91(16) . . . . ?
C11 C12 N2 C17 178.45(13) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
C12 C11 N3 C10 0.93(17) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C12 N2 C10 -178.40(18) . . . . ?
C13 C12 N2 C17 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C16 C11 C12 C13 -2.0(2) . . . . ?
C16 C11 C12 N2 178.66(14) . . . . ?
C16 C11 N3 C10 -178.86(17) . . . . ?
C17 C18 C19 C20 176.24(15) . . . . ?
C17 C18 N4 C22 -176.26(14) . . . . ?
C18 C17 N2 C10 77.6(2) . . . . ?
C18 C17 N2 C12 -99.31(17) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 N4 C22 2.1(2) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C26 179.46(17) . . . . ?
C20 C21 C22 C23 177.50(17) . . . . ?
C20 C21 C22 N4 -1.0(3) . . . . ?
C20 C21 C26 C25 -177.43(18) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 O2 -178.9(2) . . . . ?
C21 C22 N4 C18 -0.6(2) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C22 N4 C18 -179.03(16) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C26 C21 C22 N4 -179.48(16) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
N1 C7 C10 N2 -1.4(2) . . . . ?
N1 C7 C10 N3 179.76(14) . . . . ?
N2 C10 N3 C11 -0.34(17) . . . . ?
N2 C12 C13 C14 -179.28(17) . . . . ?
N2 C17 C18 C19 39.8(2) . . . . ?
N2 C17 C18 N4 -141.81(15) . . . . ?
N3 C10 N2 C12 -0.36(17) . . . . ?
N3 C10 N2 C17 -177.65(14) . . . . ?
N3 C11 C12 C13 178.23(15) . . . . ?
N3 C11 C12 N2 -1.16(17) . . . . ?
N3 C11 C16 C15 -179.28(17) . . . . ?
N4 C18 C19 C20 -2.1(3) . . . . ?
N4 C22 C23 C24 179.19(18) . . . . ?
N4 C22 C23 O2 -0.4(3) . . . . ?
O1 C1 C2 C3 178.89(17) . . . . ?
O1 C1 C6 C5 -178.71(15) . . . . ?
O1 C1 C6 N1 0.3(2) . . . . ?
O2 C23 C24 C25 179.3(2) . . . . ?
