#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:50:32 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181763 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055309.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_7055309
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Shen, Ya-Li'
'Lu, Yi-Feng'
'Ma, Ji'
'Ji, Hong-Wei'
'Yin, Wen-Yu'
'Tang, Xiao-Yan'
'Ma, Yun-Sheng'
'Yuan, Rong-Xin'
_publ_section_title
;
 Alkyl group-directed assembly of coordination polymers based on
 bis-(4-imidazol-1-yl-phenyl)-amine and their photocatalytic properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2479
_journal_paper_doi               10.1039/C5NJ02760H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C36 H37 Cd2 N5 O13'
_chemical_formula_sum            'C36 H37 Cd2 N5 O13'
_chemical_formula_weight         972.50
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.188(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.404(4)
_cell_length_b                   11.977(3)
_cell_length_c                   20.202(5)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.307
_cell_measurement_theta_min      2.857
_cell_volume                     3958.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26009
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5356
_reflns_number_total             6636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02760h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055308--7055311.cif.'
_cod_original_cell_volume        3958.5(15)
_cod_database_code               7055309
_shelx_shelxl_version_number     2014/7
_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_min   0.804
_shelx_estimated_absorpt_t_max   0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.82485(2) 0.55624(2) 0.96733(2) 0.03129(14) Uani 1 1 d . U
Cd2 Cd 1.67755(2) -0.06064(2) 0.96915(2) 0.03221(14) Uani 1 1 d . U
O1 O 0.96294(16) 0.6618(2) 0.97962(16) 0.0431(8) Uani 1 1 d . U
O2 O 0.85907(16) 0.7185(2) 0.91389(16) 0.0412(7) Uani 1 1 d . U
O3 O 1.20304(19) 0.9303(2) 1.02056(18) 0.0466(8) Uani 1 1 d . U
O4 O 1.19614(19) 1.0942(3) 0.9720(2) 0.0548(9) Uani 1 1 d . U
O5 O 1.64020(16) -0.2093(2) 1.02479(17) 0.0433(8) Uani 1 1 d . U
O6 O 1.52090(18) -0.1721(3) 0.97292(17) 0.0500(8) Uani 1 1 d . U
O7 O 1.31554(18) -0.5823(2) 1.08938(18) 0.0476(8) Uani 1 1 d . U
O8 O 1.29113(19) -0.4504(2) 1.0149(2) 0.0493(9) Uani 1 1 d . U
O9 O 0.78636(17) 0.6757(2) 1.05056(15) 0.0401(7) Uani 1 1 d . U
H9B H 0.8029 0.7619 1.0457 0.060 Uiso 1 1 d R U
H9C H 0.7429 0.7059 1.0386 0.060 Uiso 1 1 d R U
O10 O 0.8895(2) 0.4350(2) 1.04467(19) 0.0501(9) Uani 1 1 d . U
H10A H 0.9327 0.4133 1.0311 0.075 Uiso 1 1 d R U
H10B H 0.8421 0.3801 1.0529 0.075 Uiso 1 1 d R U
O11 O 1.6282(2) 0.0665(2) 1.04844(18) 0.0491(9) Uani 1 1 d . U
H11B H 1.6572 0.1303 1.0472 0.074 Uiso 1 1 d R U
H11C H 1.5831 0.0900 1.0347 0.074 Uiso 1 1 d R U
O12 O 1.70774(18) -0.1901(2) 0.88462(15) 0.0411(7) Uani 1 1 d . U
H12B H 1.7531 -0.2174 0.8936 0.062 Uiso 1 1 d R U
H12C H 1.6954 -0.2636 0.8957 0.062 Uiso 1 1 d R U
O13 O 1.25187(18) -0.2567(3) 0.95615(15) 0.0526(9) Uani 1 1 d . .
H13B H 1.2228 -0.2116 0.9768 0.079 Uiso 1 1 d R U
H13A H 1.2679 -0.3083 0.9829 0.079 Uiso 1 1 d R U
N1 N 0.8633(3) 0.4587(3) 0.8777(2) 0.0468(10) Uani 1 1 d . U
N2 N 0.9437(2) 0.3989(3) 0.80236(18) 0.0385(8) Uani 1 1 d . U
N3 N 1.2260(2) 0.2436(4) 0.68712(19) 0.0534(11) Uani 1 1 d . U
H3A H 1.2231 0.2402 0.6445 0.064 Uiso 1 1 calc R U
N4 N 1.5273(2) 0.1264(3) 0.82044(19) 0.0410(9) Uani 1 1 d . U
N5 N 1.6200(2) 0.0515(3) 0.8908(2) 0.0407(9) Uani 1 1 d . U
C1 C 0.9378(3) 0.4295(4) 0.8652(3) 0.0482(12) Uani 1 1 d . U
H1A H 0.9819 0.4302 0.8969 0.058 Uiso 1 1 calc R U
C2 C 0.8194(4) 0.4459(6) 0.8193(3) 0.084(2) Uani 1 1 d . U
H2A H 0.7639 0.4614 0.8122 0.101 Uiso 1 1 calc R U
C3 C 0.8672(4) 0.4073(6) 0.7720(3) 0.0809(19) Uani 1 1 d . U
H3B H 0.8510 0.3903 0.7281 0.097 Uiso 1 1 calc R U
C4 C 1.0169(3) 0.3604(3) 0.7725(2) 0.0363(9) Uani 1 1 d . U
C5 C 1.0107(2) 0.3150(4) 0.7093(2) 0.0378(10) Uani 1 1 d . U
H5A H 0.9602 0.3104 0.6854 0.045 Uiso 1 1 calc R U
C6 C 1.0798(3) 0.2769(4) 0.6825(2) 0.0416(10) Uani 1 1 d . U
H6A H 1.0754 0.2459 0.6401 0.050 Uiso 1 1 calc R U
C7 C 1.1567(2) 0.2832(4) 0.7168(2) 0.0394(10) Uani 1 1 d . U
C8 C 1.1608(3) 0.3299(4) 0.7801(3) 0.0528(12) Uani 1 1 d . U
H8A H 1.2109 0.3343 0.8045 0.063 Uiso 1 1 calc R U
C9 C 1.0916(3) 0.3696(4) 0.8071(2) 0.0495(12) Uani 1 1 d . U
H9A H 1.0957 0.4028 0.8488 0.059 Uiso 1 1 calc R U
C10 C 1.2987(3) 0.2097(4) 0.7206(2) 0.0412(10) Uani 1 1 d . U
C11 C 1.3036(3) 0.1540(4) 0.7812(2) 0.0457(11) Uani 1 1 d . U
H11A H 1.2555 0.1363 0.8005 0.055 Uiso 1 1 calc R U
C12 C 1.3765(3) 0.1242(4) 0.8133(2) 0.0438(11) Uani 1 1 d . U
H12A H 1.3778 0.0880 0.8541 0.053 Uiso 1 1 calc R U
C13 C 1.4494(3) 0.1490(3) 0.7839(2) 0.0396(10) Uani 1 1 d . U
C14 C 1.4475(3) 0.1980(4) 0.7225(2) 0.0457(11) Uani 1 1 d . U
H14A H 1.4957 0.2098 0.7019 0.055 Uiso 1 1 calc R U
C15 C 1.3723(3) 0.2299(4) 0.6910(2) 0.0478(12) Uani 1 1 d . U
H15A H 1.3709 0.2650 0.6499 0.057 Uiso 1 1 calc R U
C16 C 1.6000(3) 0.1827(5) 0.8144(3) 0.0642(15) Uani 1 1 d . U
H16A H 1.6087 0.2410 0.7854 0.077 Uiso 1 1 calc R U
C17 C 1.6556(3) 0.1369(4) 0.8585(3) 0.0661(16) Uani 1 1 d . U
H17A H 1.7097 0.1597 0.8659 0.079 Uiso 1 1 calc R U
C18 C 1.5419(3) 0.0500(3) 0.8675(2) 0.0377(10) Uani 1 1 d . U
H18A H 1.5026 0.0018 0.8823 0.045 Uiso 1 1 calc R U
C19 C 0.9302(2) 0.7336(3) 0.9417(2) 0.0321(9) Uani 1 1 d . U
C20 C 1.1669(2) 0.9997(4) 0.9822(2) 0.0368(10) Uani 1 1 d . U
C21 C 0.9722(2) 0.8405(3) 0.9274(2) 0.0286(8) Uani 1 1 d . U
C22 C 1.0477(2) 0.8676(3) 0.9593(2) 0.0299(9) Uani 1 1 d . U
H22A H 1.0738 0.8171 0.9886 0.036 Uiso 1 1 calc R U
C23 C 1.0842(2) 0.9699(3) 0.9475(2) 0.0324(9) Uani 1 1 d . U
C24 C 1.0451(3) 1.0444(3) 0.9032(3) 0.0407(11) Uani 1 1 d . U
H24A H 1.0699 1.1127 0.8957 0.049 Uiso 1 1 calc R U
C25 C 0.9703(3) 1.0205(4) 0.8699(2) 0.0426(11) Uani 1 1 d . U
C26 C 0.9339(3) 0.9165(3) 0.8829(2) 0.0380(10) Uani 1 1 d . U
H26A H 0.8835 0.8985 0.8614 0.046 Uiso 1 1 calc R U
C27 C 0.9251(4) 1.1032(5) 0.8249(3) 0.0715(17) Uani 1 1 d . U
H27A H 0.8749 1.0705 0.8068 0.107 Uiso 1 1 calc R U
H27B H 0.9132 1.1689 0.8498 0.107 Uiso 1 1 calc R U
H27C H 0.9582 1.1232 0.7895 0.107 Uiso 1 1 calc R U
C28 C 1.5641(2) -0.2283(3) 1.0124(2) 0.0346(10) Uani 1 1 d . U
C29 C 1.3383(2) -0.4988(3) 1.0589(2) 0.0362(10) Uani 1 1 d . U
C30 C 1.5305(2) -0.3232(3) 1.0517(2) 0.0346(9) Uani 1 1 d . U
C31 C 1.4527(2) -0.3666(3) 1.0362(2) 0.0344(9) Uani 1 1 d . U
H31A H 1.4205 -0.3378 1.0004 0.041 Uiso 1 1 calc R U
C32 C 1.4229(2) -0.4526(3) 1.0735(2) 0.0347(10) Uani 1 1 d . U
C33 C 1.4712(3) -0.4943(3) 1.1283(2) 0.0415(10) Uani 1 1 d . U
H33A H 1.4513 -0.5523 1.1531 0.050 Uiso 1 1 calc R U
C34 C 1.5478(3) -0.4510(3) 1.1459(2) 0.0397(10) Uani 1 1 d . U
C35 C 1.5778(2) -0.3665(3) 1.1053(2) 0.0383(10) Uani 1 1 d . U
H35A H 1.6305 -0.3394 1.1148 0.046 Uiso 1 1 calc R U
C36 C 1.5992(4) -0.4908(5) 1.2066(3) 0.0676(16) Uani 1 1 d . U
H36A H 1.6500 -0.4507 1.2103 0.101 Uiso 1 1 calc R U
H36B H 1.5703 -0.4778 1.2455 0.101 Uiso 1 1 calc R U
H36C H 1.6098 -0.5692 1.2026 0.101 Uiso 1 1 calc R U
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 0.0016 '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 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 O2 88.25(12) . .
N1 Cd1 O9 172.84(13) . .
O2 Cd1 O9 84.76(10) . .
N1 Cd1 O10 94.25(14) . .
O2 Cd1 O10 136.26(11) . .
O9 Cd1 O10 91.89(12) . .
N1 Cd1 O8 96.83(14) . 3_757
O2 Cd1 O8 139.12(11) . 3_757
O9 Cd1 O8 87.47(11) . 3_757
O10 Cd1 O8 83.98(12) . 3_757
N1 Cd1 O7 89.93(14) . 3_757
O2 Cd1 O7 85.90(9) . 3_757
O9 Cd1 O7 88.01(11) . 3_757
O10 Cd1 O7 137.67(11) . 3_757
O8 Cd1 O7 53.71(11) 3_757 3_757
N1 Cd1 O1 92.05(13) . .
O2 Cd1 O1 52.71(10) . .
O9 Cd1 O1 84.98(10) . .
O10 Cd1 O1 83.55(11) . .
O8 Cd1 O1 165.19(12) 3_757 .
O7 Cd1 O1 138.45(9) 3_757 .
O5 Cd2 N5 136.46(13) . .
O5 Cd2 O4 82.65(11) . 3_867
N5 Cd2 O4 140.74(13) . 3_867
O5 Cd2 O12 85.43(11) . .
N5 Cd2 O12 88.98(12) . .
O4 Cd2 O12 91.69(12) 3_867 .
O5 Cd2 O11 92.99(11) . .
N5 Cd2 O11 86.90(13) . .
O4 Cd2 O11 95.71(13) 3_867 .
O12 Cd2 O11 172.18(12) . .
O5 Cd2 O3 134.68(12) . 3_867
N5 Cd2 O3 88.38(13) . 3_867
O4 Cd2 O3 53.68(11) 3_867 3_867
O12 Cd2 O3 105.24(10) . 3_867
O11 Cd2 O3 81.30(11) . 3_867
C19 O1 Cd1 86.8(2) . .
C19 O2 Cd1 99.2(2) . .
C20 O3 Cd2 88.3(2) . 3_867
C20 O4 Cd2 95.5(3) . 3_867
C28 O5 Cd2 110.3(3) . .
C29 O7 Cd1 88.4(3) . 3_757
C29 O8 Cd1 96.1(2) . 3_757
C1 N1 C2 104.2(5) . .
C1 N1 Cd1 127.2(4) . .
C2 N1 Cd1 126.4(3) . .
C1 N2 C3 106.3(4) . .
C1 N2 C4 126.9(4) . .
C3 N2 C4 126.7(4) . .
C10 N3 C7 125.7(4) . .
C18 N4 C16 106.7(4) . .
C18 N4 C13 126.6(3) . .
C16 N4 C13 126.7(4) . .
C18 N5 C17 106.0(4) . .
C18 N5 Cd2 126.0(3) . .
C17 N5 Cd2 127.9(3) . .
N1 C1 N2 113.0(5) . .
N1 C2 C3 110.9(5) . .
N2 C3 C2 105.6(5) . .
C9 C4 C5 120.3(4) . .
C9 C4 N2 119.7(4) . .
C5 C4 N2 119.9(4) . .
C6 C5 C4 119.2(4) . .
C5 C6 C7 121.9(4) . .
C8 C7 C6 117.3(4) . .
C8 C7 N3 122.7(4) . .
C6 C7 N3 119.9(4) . .
C9 C8 C7 121.0(5) . .
C4 C9 C8 120.1(5) . .
N3 C10 C11 124.1(4) . .
N3 C10 C15 118.4(4) . .
C11 C10 C15 117.4(4) . .
C12 C11 C10 122.4(4) . .
C11 C12 C13 119.1(4) . .
C14 C13 C12 120.6(4) . .
C14 C13 N4 120.0(4) . .
C12 C13 N4 119.3(4) . .
C13 C14 C15 119.2(4) . .
C14 C15 C10 121.1(4) . .
C17 C16 N4 107.0(4) . .
C16 C17 N5 109.1(4) . .
N4 C18 N5 111.2(4) . .
O1 C19 O2 120.9(3) . .
O1 C19 C21 121.8(4) . .
O2 C19 C21 117.3(4) . .
O4 C20 O3 122.1(4) . .
O4 C20 C23 118.4(4) . .
O3 C20 C23 119.6(4) . .
C22 C21 C26 119.3(3) . .
C22 C21 C19 121.2(4) . .
C26 C21 C19 119.4(4) . .
C21 C22 C23 120.4(4) . .
C24 C23 C22 119.4(4) . .
C24 C23 C20 120.0(4) . .
C22 C23 C20 120.5(4) . .
C25 C24 C23 122.1(4) . .
C24 C25 C26 117.6(4) . .
C24 C25 C27 122.6(4) . .
C26 C25 C27 119.7(4) . .
C21 C26 C25 121.1(4) . .
O6 C28 O5 122.7(4) . .
O6 C28 C30 122.5(4) . .
O5 C28 C30 114.8(4) . .
O7 C29 O8 121.4(4) . .
O7 C29 C32 120.3(4) . .
O8 C29 C32 118.3(4) . .
C35 C30 C31 119.2(4) . .
C35 C30 C28 119.1(4) . .
C31 C30 C28 121.7(4) . .
C32 C31 C30 120.5(4) . .
C31 C32 C33 119.5(4) . .
C31 C32 C29 121.6(4) . .
C33 C32 C29 118.9(4) . .
C34 C33 C32 121.2(4) . .
C33 C34 C35 117.9(4) . .
C33 C34 C36 122.1(4) . .
C35 C34 C36 119.9(4) . .
C30 C35 C34 121.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.281(4) .
Cd1 O2 2.312(3) .
Cd1 O9 2.330(3) .
Cd1 O10 2.331(3) .
Cd1 O8 2.335(3) 3_757
Cd1 O7 2.516(3) 3_757
Cd1 O1 2.590(3) .
Cd2 O5 2.216(3) .
Cd2 N5 2.233(4) .
Cd2 O4 2.347(4) 3_867
Cd2 O12 2.385(3) .
Cd2 O11 2.394(3) .
Cd2 O3 2.501(3) 3_867
O1 C19 1.247(5) .
O2 C19 1.270(5) .
O3 C20 1.255(6) .
O3 Cd2 2.501(3) 3_867
O4 C20 1.252(5) .
O4 Cd2 2.347(3) 3_867
O5 C28 1.276(5) .
O6 C28 1.228(5) .
O7 C29 1.246(5) .
O7 Cd1 2.516(3) 3_757
O8 C29 1.274(6) .
O8 Cd1 2.335(3) 3_757
N1 C1 1.315(6) .
N1 C2 1.346(7) .
N2 C1 1.331(6) .
N2 C3 1.359(7) .
N2 C4 1.458(5) .
N3 C10 1.389(6) .
N3 C7 1.406(5) .
N4 C18 1.329(5) .
N4 C16 1.383(6) .
N4 C13 1.453(6) .
N5 C18 1.333(6) .
N5 C17 1.367(6) .
C2 C3 1.360(8) .
C4 C9 1.370(6) .
C4 C5 1.384(6) .
C5 C6 1.370(6) .
C6 C7 1.396(6) .
C7 C8 1.392(7) .
C8 C9 1.379(6) .
C10 C11 1.391(6) .
C10 C15 1.406(6) .
C11 C12 1.365(6) .
C12 C13 1.406(6) .
C13 C14 1.372(6) .
C14 C15 1.399(6) .
C16 C17 1.345(7) .
C19 C21 1.492(5) .
C20 C23 1.523(6) .
C21 C22 1.391(5) .
C21 C26 1.397(6) .
C22 C23 1.393(5) .
C23 C24 1.388(6) .
C24 C25 1.385(6) .
C25 C26 1.414(6) .
C25 C27 1.503(7) .
C28 C30 1.514(5) .
C29 C32 1.504(6) .
C30 C35 1.386(6) .
C30 C31 1.392(5) .
C31 C32 1.386(5) .
C32 C33 1.405(6) .
C33 C34 1.381(6) .
C34 C35 1.413(6) .
C34 C36 1.514(7) .
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
O13 H13A O8 0.85 1.85 2.663(4) 159.6 .
O9 H9B O4 1.07 1.76 2.811(4) 165.0 3_777
O9 H9C O5 0.82 1.97 2.781(4) 170.3 1_465
O10 H10A O1 0.82 1.96 2.759(4) 164.8 3_767
O10 H10B O13 1.04 2.13 3.151(4) 165.3 3_757
O11 H11B O13 0.90 2.13 3.017(4) 167.3 3_857
O11 H11C O6 0.82 1.97 2.759(5) 162.6 3_857
O12 H12B O2 0.82 1.92 2.738(4) 179.6 1_645
O12 H12C O7 0.93 1.88 2.807(4) 171.1 3_847
O13 H13B O3 0.85 1.95 2.740(4) 153.2 1_545
N3 H3A O13 0.86 2.10 2.943(5) 165.2 2_756
