#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305554.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_4305554
loop_
_publ_author_name
'Xianggao Meng'
'Liang Liu'
'Chunshan Zhou'
'Li Wang'
'Changlin Liu'
_publ_contact_author_address
; Key Laboratory of Pesticide & Chemical Biology
  Ministry of Education
  College of Chemistry
  Central China Normal University
  Wuhan  430079
  P. R. China
;
_publ_contact_author_email       liuchl@mail.ccnu.edu.cn
_publ_contact_author_name        'Pro. Liu. Chang-lin'
_publ_section_title
;
Dinuclear Copper(II) Complexes of a Polybenzimidazole Ligand: Their
Structures and Inductive Roles in DNA Condensation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6572
_journal_page_last               6574
_journal_paper_doi               10.1021/ic800532q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H43 N13, 3(H2 O), 0.5(O)'
_chemical_formula_sum            'C44 H50 N13 O4'
_chemical_formula_weight         824.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3956(5)
_cell_length_b                   29.5409(18)
_cell_length_c                   35.872(2)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      17.08
_cell_measurement_theta_min      2.59
_cell_volume                     8896.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART,(Version 5.628)2001'
_computing_data_reduction        'Bruker SAINT+,(Version 6.45)2001 '
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '0.3° wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(Sheldrick,1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2434
_reflns_number_total             4328
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic800532q-file001_4.cif
_cod_data_source_block           dtpb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8896.8(9)
_cod_database_code               4305554
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5856(6) 0.8356(2) 0.80249(13) 0.0653(13) Uani 1 1 d . . .
C2 C 0.5365(7) 0.8773(2) 0.81422(16) 0.0868(17) Uani 1 1 d . . .
H2 H 0.4578 0.8806 0.8322 0.104 Uiso 1 1 calc R . .
C3 C 0.6097(8) 0.9145(2) 0.79795(18) 0.0960(19) Uani 1 1 d . . .
H3 H 0.5812 0.9434 0.8056 0.115 Uiso 1 1 calc R . .
C4 C 0.7234(9) 0.9093(2) 0.77072(16) 0.0945(19) Uani 1 1 d . . .
H4 H 0.7691 0.9348 0.7600 0.113 Uiso 1 1 calc R . .
C5 C 0.7707(8) 0.8672(2) 0.75912(14) 0.0870(17) Uani 1 1 d . . .
H5 H 0.8485 0.8637 0.7409 0.104 Uiso 1 1 calc R . .
C6 C 0.6987(7) 0.8302(2) 0.77549(14) 0.0688(14) Uani 1 1 d . . .
C7 C 0.6355(7) 0.7638(2) 0.79472(15) 0.0733(15) Uani 1 1 d . . .
C8 C 0.6268(7) 0.71447(19) 0.80092(17) 0.0894(19) Uani 1 1 d . . .
H8A H 0.5202 0.7040 0.7950 0.107 Uiso 1 1 calc R . .
H8B H 0.7004 0.6995 0.7842 0.107 Uiso 1 1 calc R . .
C9 C 0.8314(7) 0.70766(17) 0.84937(15) 0.0749(15) Uani 1 1 d . . .
H9A H 0.8375 0.7111 0.8762 0.090 Uiso 1 1 calc R . .
H9B H 0.8682 0.7358 0.8384 0.090 Uiso 1 1 calc R . .
C10 C 0.9465(6) 0.67045(17) 0.83798(14) 0.0643(13) Uani 1 1 d . . .
C11 C 1.0815(7) 0.60921(19) 0.83634(17) 0.0739(15) Uani 1 1 d . . .
C12 C 1.1513(9) 0.5684(2) 0.8445(2) 0.0922(19) Uani 1 1 d . . .
H12 H 1.1307 0.5537 0.8669 0.111 Uiso 1 1 calc R . .
C13 C 1.2526(10) 0.5498(2) 0.8185(3) 0.112(2) Uani 1 1 d . . .
H13 H 1.3037 0.5225 0.8235 0.135 Uiso 1 1 calc R . .
C14 C 1.2792(10) 0.5719(3) 0.7842(3) 0.130(3) Uani 1 1 d . . .
H14 H 1.3448 0.5584 0.7665 0.156 Uiso 1 1 calc R . .
C15 C 1.2103(9) 0.6130(2) 0.7764(2) 0.108(2) Uani 1 1 d . . .
H15 H 1.2311 0.6282 0.7542 0.130 Uiso 1 1 calc R . .
C16 C 1.1073(7) 0.63077(19) 0.80331(17) 0.0756(15) Uani 1 1 d . . .
C17 C 0.5969(8) 0.65805(19) 0.85085(19) 0.100(2) Uani 1 1 d . . .
H17A H 0.6718 0.6433 0.8675 0.120 Uiso 1 1 calc R . .
H17B H 0.5855 0.6391 0.8289 0.120 Uiso 1 1 calc R . .
C18 C 0.4377(6) 0.66097(16) 0.87017(13) 0.0602(13) Uani 1 1 d . . .
H18A H 0.3699 0.6818 0.8566 0.072 Uiso 1 1 calc R . .
H18B H 0.3873 0.6314 0.8696 0.072 Uiso 1 1 calc R . .
C19 C 0.4665(7) 0.72552(14) 0.91297(13) 0.0671(14) Uani 1 1 d . . .
H19A H 0.5571 0.7355 0.8983 0.080 Uiso 1 1 calc R . .
H19B H 0.4897 0.7322 0.9389 0.080 Uiso 1 1 calc R . .
C20 C 0.3234(6) 0.75236(15) 0.90139(13) 0.0559(12) Uani 1 1 d . . .
C21 C 0.1616(6) 0.79247(16) 0.86848(13) 0.0602(13) Uani 1 1 d . . .
C22 C 0.0864(7) 0.81890(17) 0.84198(14) 0.0728(15) Uani 1 1 d . . .
H22 H 0.1349 0.8249 0.8192 0.087 Uiso 1 1 calc R . .
C23 C -0.0617(8) 0.83616(17) 0.85011(16) 0.0790(16) Uani 1 1 d . . .
H23 H -0.1134 0.8544 0.8328 0.095 Uiso 1 1 calc R . .
C24 C -0.1349(7) 0.82647(17) 0.88402(17) 0.0767(15) Uani 1 1 d . . .
H24 H -0.2361 0.8380 0.8885 0.092 Uiso 1 1 calc R . .
C25 C -0.0641(7) 0.80054(16) 0.91124(15) 0.0707(14) Uani 1 1 d . . .
H25 H -0.1135 0.7943 0.9339 0.085 Uiso 1 1 calc R . .
C26 C 0.0851(6) 0.78457(15) 0.90252(13) 0.0577(13) Uani 1 1 d . . .
C27 C 0.3137(6) 0.65906(16) 0.93124(13) 0.0670(14) Uani 1 1 d . . .
H27A H 0.2167 0.6627 0.9168 0.080 Uiso 1 1 calc R . .
H27B H 0.3038 0.6776 0.9534 0.080 Uiso 1 1 calc R . .
C28 C 0.3275(6) 0.61025(15) 0.94289(13) 0.0593(12) Uani 1 1 d . . .
H28A H 0.2303 0.6015 0.9556 0.071 Uiso 1 1 calc R . .
H28B H 0.3368 0.5917 0.9207 0.071 Uiso 1 1 calc R . .
C29 C 0.4572(6) 0.62419(15) 1.00328(13) 0.0651(13) Uani 1 1 d . . .
H29A H 0.4717 0.6563 0.9987 0.078 Uiso 1 1 calc R . .
H29B H 0.5467 0.6140 1.0182 0.078 Uiso 1 1 calc R . .
C30 C 0.3093(6) 0.61813(15) 1.02558(12) 0.0543(12) Uani 1 1 d . . .
C31 C 0.1390(6) 0.58639(16) 1.06422(12) 0.0581(13) Uani 1 1 d . . .
C32 C 0.0542(8) 0.55897(19) 1.08930(14) 0.0786(16) Uani 1 1 d . . .
H32 H 0.0978 0.5329 1.0997 0.094 Uiso 1 1 calc R . .
C33 C -0.0970(8) 0.5733(2) 1.09742(15) 0.0874(18) Uani 1 1 d . . .
H33 H -0.1575 0.5567 1.1143 0.105 Uiso 1 1 calc R . .
C34 C -0.1634(8) 0.6117(2) 1.08139(17) 0.0881(17) Uani 1 1 d . . .
H34 H -0.2670 0.6198 1.0876 0.106 Uiso 1 1 calc R . .
C35 C -0.0812(7) 0.63756(19) 1.05697(15) 0.0781(16) Uani 1 1 d . . .
H35 H -0.1275 0.6630 1.0462 0.094 Uiso 1 1 calc R . .
C36 C 0.0742(6) 0.62520(16) 1.04841(13) 0.0606(13) Uani 1 1 d . . .
C37 C 0.4847(7) 0.55179(14) 0.97205(13) 0.0660(14) Uani 1 1 d . . .
H37A H 0.3871 0.5384 0.9814 0.079 Uiso 1 1 calc R . .
H37B H 0.5685 0.5462 0.9901 0.079 Uiso 1 1 calc R . .
C38 C 0.5279(6) 0.53049(15) 0.93571(13) 0.0584(12) Uani 1 1 d . . .
C39 C 0.5344(6) 0.48783(14) 0.88711(13) 0.0574(12) Uani 1 1 d . . .
C40 C 0.5127(8) 0.45480(17) 0.86065(15) 0.0771(16) Uani 1 1 d . . .
H40 H 0.4424 0.4310 0.8646 0.093 Uiso 1 1 calc R . .
C41 C 0.5992(8) 0.45818(19) 0.82767(16) 0.0802(17) Uani 1 1 d . . .
H41 H 0.5875 0.4360 0.8095 0.096 Uiso 1 1 calc R . .
C42 C 0.7042(7) 0.4945(2) 0.82142(15) 0.0835(16) Uani 1 1 d . . .
H42 H 0.7611 0.4961 0.7992 0.100 Uiso 1 1 calc R . .
C43 C 0.7232(7) 0.52750(17) 0.84754(14) 0.0687(14) Uani 1 1 d . . .
H43 H 0.7900 0.5521 0.8433 0.082 Uiso 1 1 calc R . .
C44 C 0.6405(6) 0.52324(14) 0.88032(13) 0.0569(12) Uani 1 1 d . . .
N1 N 0.5471(5) 0.79266(15) 0.81400(11) 0.0705(12) Uani 1 1 d . . .
H1 H 0.4780 0.7857 0.8307 0.085 Uiso 1 1 calc R . .
N2 N 0.7301(6) 0.78419(17) 0.77066(11) 0.0783(13) Uani 1 1 d . . .
N3 N 0.6647(6) 0.70174(14) 0.83931(14) 0.0757(13) Uani 1 1 d . . .
N4 N 0.9774(6) 0.63465(16) 0.85797(12) 0.0782(13) Uani 1 1 d . . .
N5 N 1.0202(5) 0.67041(13) 0.80518(11) 0.0718(12) Uani 1 1 d . . .
H5A H 1.0147 0.6911 0.7884 0.086 Uiso 1 1 calc R . .
N6 N 0.4501(5) 0.67598(12) 0.90881(10) 0.0605(10) Uani 1 1 d . . .
N7 N 0.3099(5) 0.77233(13) 0.86854(11) 0.0644(11) Uani 1 1 d . . .
N8 N 0.1936(5) 0.75915(12) 0.92267(10) 0.0628(11) Uani 1 1 d . . .
H8 H 0.1803 0.7493 0.9450 0.075 Uiso 1 1 calc R . .
N9 N 0.4629(5) 0.60061(11) 0.96735(10) 0.0565(10) Uani 1 1 d . . .
N10 N 0.1852(5) 0.64460(13) 1.02456(11) 0.0655(11) Uani 1 1 d . . .
N11 N 0.2891(5) 0.58218(13) 1.04915(10) 0.0610(11) Uani 1 1 d . . .
H11 H 0.3569 0.5611 1.0537 0.073 Uiso 1 1 calc R . .
N12 N 0.6316(5) 0.55015(13) 0.91190(11) 0.0624(11) Uani 1 1 d . . .
H12A H 0.6830 0.5749 0.9157 0.075 Uiso 1 1 calc R . .
N13 N 0.4654(5) 0.49286(12) 0.92220(11) 0.0641(11) Uani 1 1 d . . .
O1W O 1.0000 0.73816(15) 0.7500 0.0802(15) Uani 1 2 d S . .
H1WA H 0.9970 0.7293 0.7284 0.120 Uiso 0.50 1 d PR . .
H1WB H 1.0757 0.7558 0.7518 0.120 Uiso 0.50 1 d PR . .
O2W O 0.1326(7) 0.73303(14) 0.99805(11) 0.148(2) Uani 1 1 d . . .
H2WA H 0.2226 0.7478 0.9903 0.223 Uiso 1 1 d R . .
H2WB H 0.0952 0.7242 0.9804 0.223 Uiso 1 1 d R . .
O3W O 0.8466(11) 0.6204(3) 0.92870(15) 0.258(5) Uani 1 1 d . . .
H3WA H 0.8166 0.6043 0.9438 0.387 Uiso 1 1 d R . .
H3WB H 0.9205 0.6340 0.9305 0.387 Uiso 1 1 d R . .
O4W O 0.7906(14) 0.6976(3) 0.9675(2) 0.301(6) Uani 1 1 d . . .
H4WA H 0.8647 0.7087 0.9649 0.451 Uiso 1 1 d R . .
H4WB H 0.7405 0.6854 0.9528 0.451 Uiso 1 1 d R . .
O5W O 0.976(2) 0.5234(4) 0.9859(3) 0.222(7) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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 122.2(5) . . ?
C2 C1 N1 132.1(5) . . ?
C6 C1 N1 105.7(5) . . ?
C1 C2 C3 116.8(6) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.5(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 121.0(6) . . ?
C1 C6 N2 109.4(5) . . ?
C5 C6 N2 129.5(6) . . ?
N2 C7 N1 112.7(5) . . ?
N2 C7 C8 125.4(5) . . ?
N1 C7 C8 121.9(5) . . ?
N3 C8 C7 112.6(4) . . ?
N3 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C10 117.2(4) . . ?
N3 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
N3 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
N4 C10 N5 113.2(5) . . ?
N4 C10 C9 124.4(5) . . ?
N5 C10 C9 122.3(5) . . ?
C16 C11 C12 121.9(6) . . ?
C16 C11 N4 109.4(5) . . ?
C12 C11 N4 128.6(6) . . ?
C11 C12 C13 118.0(7) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 116.8(7) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C11 C16 N5 105.6(5) . . ?
C11 C16 C15 121.5(6) . . ?
N5 C16 C15 132.8(6) . . ?
N3 C17 C18 115.0(5) . . ?
N3 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N3 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N6 C18 C17 113.0(4) . . ?
N6 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
N6 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N6 C19 C20 114.9(4) . . ?
N6 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N6 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N7 C20 N8 111.7(4) . . ?
N7 C20 C19 123.5(5) . . ?
N8 C20 C19 124.8(4) . . ?
N7 C21 C22 131.0(5) . . ?
N7 C21 C26 109.9(4) . . ?
C22 C21 C26 119.0(5) . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 C24 115.0(5) . . ?
C26 C25 H25 122.5 . . ?
C24 C25 H25 122.5 . . ?
C25 C26 N8 131.8(5) . . ?
C25 C26 C21 124.0(5) . . ?
N8 C26 C21 104.2(4) . . ?
N6 C27 C28 114.4(4) . . ?
N6 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N6 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N9 C28 C27 114.4(4) . . ?
N9 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
N9 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N9 C29 C30 116.3(4) . . ?
N9 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
N9 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
N10 C30 N11 112.6(4) . . ?
N10 C30 C29 125.5(4) . . ?
N11 C30 C29 121.9(4) . . ?
N11 C31 C36 105.8(4) . . ?
N11 C31 C32 131.6(5) . . ?
C36 C31 C32 122.6(5) . . ?
C33 C32 C31 115.4(6) . . ?
C33 C32 H32 122.3 . . ?
C31 C32 H32 122.3 . . ?
C32 C33 C34 122.4(6) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.3(5) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N10 C36 C35 131.1(5) . . ?
N10 C36 C31 109.2(4) . . ?
C35 C36 C31 119.6(5) . . ?
N9 C37 C38 110.2(4) . . ?
N9 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
N9 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N13 C38 N12 112.7(4) . . ?
N13 C38 C37 125.4(5) . . ?
N12 C38 C37 121.8(4) . . ?
C40 C39 N13 130.1(5) . . ?
C40 C39 C44 119.8(5) . . ?
N13 C39 C44 110.1(4) . . ?
C39 C40 C41 117.9(5) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C40 C41 C42 121.1(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 117.7(5) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C43 C44 N12 132.5(4) . . ?
C43 C44 C39 122.8(4) . . ?
N12 C44 C39 104.6(4) . . ?
C7 N1 C1 107.7(5) . . ?
C7 N1 H1 126.1 . . ?
C1 N1 H1 126.1 . . ?
C7 N2 C6 104.4(4) . . ?
C9 N3 C8 114.3(4) . . ?
C9 N3 C17 114.1(5) . . ?
C8 N3 C17 114.0(5) . . ?
C10 N4 C11 104.9(4) . . ?
C10 N5 C16 106.9(4) . . ?
C10 N5 H5A 126.6 . . ?
C16 N5 H5A 126.6 . . ?
C18 N6 C19 113.8(4) . . ?
C18 N6 C27 110.9(4) . . ?
C19 N6 C27 110.5(4) . . ?
C20 N7 C21 105.7(4) . . ?
C20 N8 C26 108.5(4) . . ?
C20 N8 H8 125.8 . . ?
C26 N8 H8 125.8 . . ?
C37 N9 C28 111.0(4) . . ?
C37 N9 C29 111.8(3) . . ?
C28 N9 C29 114.2(4) . . ?
C30 N10 C36 105.8(4) . . ?
C30 N11 C31 106.6(4) . . ?
C30 N11 H11 126.7 . . ?
C31 N11 H11 126.7 . . ?
C38 N12 C44 107.7(4) . . ?
C38 N12 H12A 126.1 . . ?
C44 N12 H12A 126.1 . . ?
C38 N13 C39 104.8(4) . . ?
H1WA O1W H1WB 107.5 . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 123.2 . . ?
H4WA O4W H4WB 127.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(7) . ?
C1 C6 1.365(7) . ?
C1 N1 1.372(6) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.395(6) . ?
C7 N2 1.318(6) . ?
C7 N1 1.324(6) . ?
C7 C8 1.477(7) . ?
C8 N3 1.463(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.456(7) . ?
C9 C10 1.519(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N4 1.304(6) . ?
C10 N5 1.329(6) . ?
C11 C16 1.363(7) . ?
C11 C12 1.372(8) . ?
C11 N4 1.389(7) . ?
C12 C13 1.378(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C15 H15 0.9300 . ?
C16 N5 1.382(6) . ?
C17 N3 1.470(7) . ?
C17 C18 1.508(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N6 1.459(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N6 1.478(5) . ?
C19 C20 1.498(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N7 1.323(5) . ?
C20 N8 1.345(6) . ?
C21 N7 1.380(6) . ?
C21 C22 1.383(7) . ?
C21 C26 1.399(6) . ?
C22 C23 1.375(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(7) . ?
C25 H25 0.9300 . ?
C26 N8 1.384(6) . ?
C27 N6 1.486(6) . ?
C27 C28 1.506(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N9 1.464(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N9 1.466(5) . ?
C29 C30 1.488(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N10 1.303(6) . ?
C30 N11 1.368(5) . ?
C31 N11 1.377(6) . ?
C31 C36 1.390(6) . ?
C31 C32 1.404(7) . ?
C32 C33 1.370(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.352(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9300 . ?
C36 N10 1.388(6) . ?
C37 N9 1.464(5) . ?
C37 C38 1.492(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N13 1.321(5) . ?
C38 N12 1.351(6) . ?
C39 C40 1.374(6) . ?
C39 N13 1.394(5) . ?
C39 C44 1.395(6) . ?
C40 C41 1.392(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.408(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(6) . ?
C43 H43 0.9300 . ?
C44 N12 1.386(6) . ?
N1 H1 0.8600 . ?
N5 H5A 0.8600 . ?
N8 H8 0.8600 . ?
N11 H11 0.8600 . ?
N12 H12A 0.8600 . ?
O1W H1WA 0.8176 . ?
O1W H1WB 0.8243 . ?
O2W H2WA 0.9154 . ?
O2W H2WB 0.7541 . ?
O3W H3WA 0.7638 . ?
O3W H3WB 0.7414 . ?
O4W H4WA 0.7089 . ?
O4W H4WB 0.7651 . ?
O5W O5W 1.71(3) 4_567 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA N5 0.82 2.12 2.820(5) 143 3_756
O1W H1WB N2 0.82 2.00 2.745(5) 149 3_756
O2W H2WA O4W 0.92 2.29 2.737(10) 110 8_467
O4W H4WA O2W 0.71 2.64 3.247(15) 145 1_655
N11 H11 N13 0.86 2.03 2.857(5) 161 4_567
N1 H1 N7 0.86 2.00 2.856(6) 177 .
O2W H2WB N8 0.75 2.46 2.858(5) 115 .
O3W H3WA N12 0.76 2.51 2.816(7) 106 .
N5 H5A O1W 0.86 1.96 2.820(5) 180 .
N8 H8 O2W 0.86 2.00 2.858(5) 173 .
O4W H4WB O3W 0.77 2.29 2.712(12) 116 .
N12 H12A O3W 0.86 1.98 2.816(7) 165 .
C17 H17A N4 0.97 2.60 3.278(9) 127 .
C19 H19A N3 0.97 2.51 3.201(7) 128 .
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
C6 C1 C2 C3 -1.4(8) . . . . ?
N1 C1 C2 C3 175.3(5) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
N1 C1 C6 C5 -176.5(5) . . . . ?
C2 C1 C6 N2 177.1(5) . . . . ?
N1 C1 C6 N2 -0.4(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 N2 -175.8(5) . . . . ?
N2 C7 C8 N3 120.3(6) . . . . ?
N1 C7 C8 N3 -58.7(7) . . . . ?
N3 C9 C10 N4 -87.8(7) . . . . ?
N3 C9 C10 N5 88.7(6) . . . . ?
C16 C11 C12 C13 1.4(9) . . . . ?
N4 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 -1.6(10) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
C13 C14 C15 C16 -2.7(11) . . . . ?
C12 C11 C16 N5 -179.4(5) . . . . ?
N4 C11 C16 N5 1.2(6) . . . . ?
C12 C11 C16 C15 -1.9(9) . . . . ?
N4 C11 C16 C15 178.8(5) . . . . ?
C14 C15 C16 C11 2.4(9) . . . . ?
C14 C15 C16 N5 179.2(7) . . . . ?
N3 C17 C18 N6 -76.7(7) . . . . ?
N6 C19 C20 N7 -98.5(5) . . . . ?
N6 C19 C20 N8 81.4(6) . . . . ?
N7 C21 C22 C23 -177.5(5) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 N8 177.7(5) . . . . ?
C24 C25 C26 C21 -1.5(7) . . . . ?
N7 C21 C26 C25 179.5(4) . . . . ?
C22 C21 C26 C25 1.9(7) . . . . ?
N7 C21 C26 N8 0.1(5) . . . . ?
C22 C21 C26 N8 -177.5(4) . . . . ?
N6 C27 C28 N9 62.9(5) . . . . ?
N9 C29 C30 N10 -92.3(6) . . . . ?
N9 C29 C30 N11 85.8(5) . . . . ?
N11 C31 C32 C33 -178.1(5) . . . . ?
C36 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C33 C34 C35 -0.7(9) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C34 C35 C36 N10 179.4(5) . . . . ?
C34 C35 C36 C31 1.7(8) . . . . ?
N11 C31 C36 N10 -1.0(5) . . . . ?
C32 C31 C36 N10 -179.2(4) . . . . ?
N11 C31 C36 C35 177.2(4) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
N9 C37 C38 N13 -134.6(5) . . . . ?
N9 C37 C38 N12 41.5(7) . . . . ?
N13 C39 C40 C41 -179.7(5) . . . . ?
C44 C39 C40 C41 0.1(8) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
C40 C41 C42 C43 -0.2(9) . . . . ?
C41 C42 C43 C44 1.9(8) . . . . ?
C42 C43 C44 N12 -179.4(5) . . . . ?
C42 C43 C44 C39 -2.6(8) . . . . ?
C40 C39 C44 C43 1.7(7) . . . . ?
N13 C39 C44 C43 -178.5(5) . . . . ?
C40 C39 C44 N12 179.2(5) . . . . ?
N13 C39 C44 N12 -1.0(5) . . . . ?
N2 C7 N1 C1 -0.7(6) . . . . ?
C8 C7 N1 C1 178.4(5) . . . . ?
C2 C1 N1 C7 -176.5(6) . . . . ?
C6 C1 N1 C7 0.6(5) . . . . ?
N1 C7 N2 C6 0.4(6) . . . . ?
C8 C7 N2 C6 -178.7(5) . . . . ?
C1 C6 N2 C7 0.0(6) . . . . ?
C5 C6 N2 C7 175.7(6) . . . . ?
C10 C9 N3 C8 -81.7(6) . . . . ?
C10 C9 N3 C17 52.0(6) . . . . ?
C7 C8 N3 C9 -70.0(6) . . . . ?
C7 C8 N3 C17 156.3(5) . . . . ?
C18 C17 N3 C9 132.5(5) . . . . ?
C18 C17 N3 C8 -93.7(6) . . . . ?
N5 C10 N4 C11 0.5(6) . . . . ?
C9 C10 N4 C11 177.3(5) . . . . ?
C16 C11 N4 C10 -1.1(6) . . . . ?
C12 C11 N4 C10 179.6(5) . . . . ?
N4 C10 N5 C16 0.3(6) . . . . ?
C9 C10 N5 C16 -176.6(5) . . . . ?
C11 C16 N5 C10 -0.9(6) . . . . ?
C15 C16 N5 C10 -178.1(6) . . . . ?
C17 C18 N6 C19 80.6(6) . . . . ?
C17 C18 N6 C27 -154.0(4) . . . . ?
C20 C19 N6 C18 66.6(6) . . . . ?
C20 C19 N6 C27 -59.0(5) . . . . ?
C28 C27 N6 C18 78.5(5) . . . . ?
C28 C27 N6 C19 -154.3(4) . . . . ?
N8 C20 N7 C21 -1.1(5) . . . . ?
C19 C20 N7 C21 178.8(4) . . . . ?
C22 C21 N7 C20 177.8(5) . . . . ?
C26 C21 N7 C20 0.6(5) . . . . ?
N7 C20 N8 C26 1.2(5) . . . . ?
C19 C20 N8 C26 -178.7(4) . . . . ?
C25 C26 N8 C20 179.9(5) . . . . ?
C21 C26 N8 C20 -0.7(5) . . . . ?
C38 C37 N9 C28 64.5(5) . . . . ?
C38 C37 N9 C29 -166.8(4) . . . . ?
C27 C28 N9 C37 -170.0(4) . . . . ?
C27 C28 N9 C29 62.6(5) . . . . ?
C30 C29 N9 C37 -73.2(5) . . . . ?
C30 C29 N9 C28 53.8(5) . . . . ?
N11 C30 N10 C36 -0.7(5) . . . . ?
C29 C30 N10 C36 177.6(4) . . . . ?
C35 C36 N10 C30 -176.8(5) . . . . ?
C31 C36 N10 C30 1.1(5) . . . . ?
N10 C30 N11 C31 0.1(5) . . . . ?
C29 C30 N11 C31 -178.2(4) . . . . ?
C36 C31 N11 C30 0.6(5) . . . . ?
C32 C31 N11 C30 178.5(5) . . . . ?
N13 C38 N12 C44 -0.8(5) . . . . ?
C37 C38 N12 C44 -177.3(4) . . . . ?
C43 C44 N12 C38 178.3(5) . . . . ?
C39 C44 N12 C38 1.1(5) . . . . ?
N12 C38 N13 C39 0.2(5) . . . . ?
C37 C38 N13 C39 176.5(5) . . . . ?
C40 C39 N13 C38 -179.7(5) . . . . ?
C44 C39 N13 C38 0.5(5) . . . . ?
