#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015654
loop_
_publ_author_name
'Li, Qiao-Yun'
'Li, Hong-Xi'
'Tang, Xiao-Yan'
'Zhang Yong'
'Lang, Jian-Ping'
_publ_section_title
;Bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II) and
 catena-poly[[di-μ-dicyanamidato-bis{[bis(3,5-dimethylpyrazol-1yl)methane]cadmium(II)}]-di-μ-dicyanamidato]
;
_journal_coeditor_code           OB3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m527
_journal_page_last               m530
_journal_paper_doi               10.1107/S0108270106039072
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C2 N3)4 (C11 H16 N4)2]'
_chemical_formula_moiety         'C30 H32 Cd2 N20'
_chemical_formula_sum            'C30 H32 Cd2 N20'
_chemical_formula_weight         897.56
_chemical_name_systematic
;
catena-poly[[di-μ-dicyanamidato-bis[bis(3,5-dimethylpyrazol-1-
yl)methane]dicadmium(II)]-di-μ-dicyanamidato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.756(4)
_cell_length_b                   12.883(3)
_cell_length_c                   17.637(4)
_cell_measurement_reflns_used    14380
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3780.5(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41781
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.979
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0582
_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)+(0.0314P)²+8.9035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7222
_reflns_number_total             8663
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ob3022.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015654
_cod_database_fobs_code          2015654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.10057(2) 0.70349(3) 0.167949(19) 0.03928(11) Uani d . 1
Cd Cd2 0.36725(2) 0.22646(3) 0.28866(2) 0.04041(11) Uani d . 1
N N1 0.1238(2) 0.8833(3) 0.1538(2) 0.0379(9) Uani d . 1
N N2 0.0610(2) 0.9500(3) 0.1426(2) 0.0359(8) Uani d . 1
N N3 -0.0593(2) 0.8517(3) 0.1247(2) 0.0371(8) Uani d . 1
N N4 -0.0337(2) 0.7564(3) 0.1093(2) 0.0367(8) Uani d . 1
N N5 0.5061(2) 0.1891(3) 0.3560(3) 0.0445(10) Uani d . 1
N N6 0.5311(2) 0.0877(3) 0.3612(2) 0.0453(10) Uani d . 1
N N7 0.4120(2) -0.0170(3) 0.3256(2) 0.0426(9) Uani d . 1
N N8 0.3507(2) 0.0519(3) 0.3137(2) 0.0372(8) Uani d . 1
N N9 0.1604(3) 0.8194(5) 0.4317(3) 0.0688(12) Uani d . 1
N N10 0.1047(3) 0.7383(4) 0.2997(2) 0.0566(12) Uani d . 1
N N11 0.1098(3) 0.8280(3) 0.5426(2) 0.0511(11) Uani d . 1
N N12 0.2342(3) 0.6623(4) 0.2278(3) 0.0651(13) Uani d . 1
N N13 0.3528(4) 0.5652(4) 0.3041(4) 0.0939(16) Uani d . 1
N N14 0.3945(3) 0.3980(4) 0.2702(3) 0.0628(13) Uani d . 1
N N15 0.0702(3) 0.5312(3) 0.1808(3) 0.0556(12) Uani d . 1
N N16 0.1011(3) 0.3478(3) 0.1864(3) 0.0667(14) Uani d . 1
N N17 0.2337(3) 0.2674(4) 0.2277(3) 0.0633(13) Uani d . 1
N N18 0.3800(3) 0.3780(3) 0.5351(3) 0.0631(13) Uani d . 1
N N19 0.3627(3) 0.2749(4) 0.4140(3) 0.0523(11) Uani d . 1
N N20 0.3752(3) 0.3192(4) 0.6640(3) 0.0642(13) Uani d . 1
C C1 0.2505(3) 0.8854(4) 0.1254(3) 0.0545(14) Uani d . 1
H H1A 0.2653 0.8283 0.1646 0.082 Uiso calc R 1
H H1B 0.2931 0.9380 0.1407 0.082 Uiso calc R 1
H H1C 0.2436 0.8587 0.0714 0.082 Uiso calc R 1
C C2 0.1738(3) 0.9330(4) 0.1247(3) 0.0405(11) Uani d . 1
C C3 0.1429(3) 1.0306(4) 0.0956(3) 0.0450(12) Uani d . 1
H H3 0.1673 1.0810 0.0723 0.054 Uiso calc R 1
C C4 0.0710(3) 1.0402(3) 0.1070(3) 0.0409(11) Uani d . 1
C C5 0.0117(3) 1.1256(4) 0.0863(3) 0.0556(14) Uani d . 1
H H5A -0.0394 1.1005 0.0476 0.083 Uiso calc R 1
H H5B 0.0318 1.1829 0.0622 0.083 Uiso calc R 1
H H5C 0.0034 1.1498 0.1355 0.083 Uiso calc R 1
C C6 -0.0002(3) 0.9235(4) 0.1760(3) 0.0390(10) Uani d . 1
H H6A -0.0278 0.9876 0.1830 0.047 Uiso calc R 1
H H6B 0.0256 0.8918 0.2300 0.047 Uiso calc R 1
C C7 -0.1830(3) 0.9606(4) 0.0955(4) 0.0545(13) Uani d . 1
H H7A -0.1633 1.0191 0.0723 0.082 Uiso calc R 1
H H7B -0.1735 0.9744 0.1528 0.082 Uiso calc R 1
H H7C -0.2407 0.9515 0.0664 0.082 Uiso calc R 1
C C8 -0.1393(3) 0.8635(4) 0.0880(3) 0.0400(10) Uani d . 1
C C9 -0.1661(3) 0.7730(4) 0.0468(3) 0.0478(12) Uani d . 1
H H9 -0.2201 0.7569 0.0148 0.057 Uiso calc R 1
C C10 -0.0996(3) 0.7094(4) 0.0603(3) 0.0410(11) Uani d . 1
C C11 -0.0966(3) 0.6028(4) 0.0278(3) 0.0531(13) Uani d . 1
H H11A -0.0480 0.5956 0.0140 0.080 Uiso calc R 1
H H11B -0.1441 0.5918 -0.0209 0.080 Uiso calc R 1
H H11C -0.0959 0.5511 0.0688 0.080 Uiso calc R 1
C C12 0.5618(4) 0.3542(5) 0.4246(4) 0.0756(19) Uani d . 1
H H12A 0.5545 0.3923 0.3744 0.113 Uiso calc R 1
H H12B 0.6116 0.3771 0.4666 0.113 Uiso calc R 1
H H12C 0.5162 0.3679 0.4422 0.113 Uiso calc R 1
C C13 0.5667(3) 0.2404(5) 0.4100(4) 0.0567(14) Uani d . 1
C C14 0.6302(3) 0.1729(5) 0.4473(4) 0.0655(16) Uani d . 1
H H14 0.6806 0.1908 0.4867 0.079 Uiso calc R 1
C C15 0.6063(3) 0.0764(5) 0.4168(3) 0.0557(14) Uani d . 1
C C16 0.6491(4) -0.0259(5) 0.4368(4) 0.082(2) Uani d . 1
H H16A 0.6255 -0.0675 0.4693 0.123 Uiso calc R 1
H H16B 0.7062 -0.0140 0.4675 0.123 Uiso calc R 1
H H16C 0.6436 -0.0630 0.3866 0.123 Uiso calc R 1
C C17 0.4814(3) 0.0131(4) 0.3056(3) 0.0473(12) Uani d . 1
H H17A 0.5138 -0.0494 0.3055 0.057 Uiso calc R 1
H H17B 0.4629 0.0429 0.2504 0.057 Uiso calc R 1
C C18 0.4501(4) -0.2011(5) 0.3651(6) 0.101(3) Uani d . 1
H H18A 0.4655 -0.2142 0.3178 0.151 Uiso calc R 1
H H18B 0.4238 -0.2629 0.3767 0.151 Uiso calc R 1
H H18C 0.4981 -0.1851 0.4119 0.151 Uiso calc R 1
C C19 0.3930(3) -0.1108(4) 0.3481(4) 0.0564(14) Uani d . 1
C C20 0.3179(4) -0.1020(4) 0.3508(4) 0.0607(15) Uani d . 1
H H20 0.2876 -0.1553 0.3640 0.073 Uiso calc R 1
C C21 0.2934(3) 0.0005(4) 0.3304(3) 0.0414(11) Uani d . 1
C C22 0.2166(3) 0.0510(4) 0.3262(3) 0.0514(13) Uani d . 1
H H22A 0.2282 0.1129 0.3607 0.077 Uiso calc R 1
H H22B 0.1845 0.0023 0.3450 0.077 Uiso calc R 1
H H22C 0.1864 0.0712 0.2702 0.077 Uiso calc R 1
C C23 0.1273(3) 0.7735(4) 0.3627(3) 0.0485(12) Uani d . 1
C C24 0.1305(4) 0.8210(6) 0.4887(3) 0.0688(12) Uani d . 1
C C25 0.2881(5) 0.6130(5) 0.2595(5) 0.0939(16) Uani d . 1
C C26 0.3723(3) 0.4757(5) 0.2825(4) 0.0606(15) Uani d . 1
C C27 0.0892(3) 0.4468(4) 0.1835(3) 0.0420(11) Uani d . 1
C C28 0.1738(3) 0.3096(4) 0.2089(3) 0.0470(12) Uani d . 1
C C29 0.3711(3) 0.3194(4) 0.4730(3) 0.0412(11) Uani d . 1
C C30 0.3763(3) 0.3416(4) 0.6020(3) 0.0446(11) Uani d . 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 Cd1 N11 . 4_575 89.55(17) no
N12 Cd1 N15 . . 88.39(18) yes
N11 Cd1 N15 4_575 . 91.25(16) no
N12 Cd1 N10 . . 85.37(18) yes
N11 Cd1 N10 4_575 . 174.47(17) no
N15 Cd1 N10 . . 90.79(16) yes
N12 Cd1 N4 . . 176.41(16) yes
N11 Cd1 N4 4_575 . 91.69(14) no
N15 Cd1 N4 . . 94.95(15) yes
N10 Cd1 N4 . . 93.26(15) yes
N12 Cd1 N1 . . 94.82(16) yes
N11 Cd1 N1 4_575 . 89.89(14) no
N15 Cd1 N1 . . 176.60(15) yes
N10 Cd1 N1 . . 88.36(15) yes
N4 Cd1 N1 . . 81.82(13) yes
N17 Cd2 N14 . . 86.99(18) yes
N17 Cd2 N19 . . 90.58(17) yes
N14 Cd2 N19 . . 87.48(17) yes
N17 Cd2 N20 . 4_565 90.55(18) no
N14 Cd2 N20 . 4_565 91.37(18) no
N19 Cd2 N20 . 4_565 178.34(18) no
N17 Cd2 N8 . . 97.59(16) yes
N14 Cd2 N8 . . 175.36(16) yes
N19 Cd2 N8 . . 91.72(14) yes
N20 Cd2 N8 4_565 . 89.32(15) no
N17 Cd2 N5 . . 177.66(16) yes
N14 Cd2 N5 . . 91.83(16) yes
N19 Cd2 N5 . . 87.35(15) yes
N20 Cd2 N5 4_565 . 91.49(16) no
N8 Cd2 N5 . . 83.56(13) yes
C2 N1 N2 . . 105.2(4) no
C2 N1 Cd1 . . 132.1(3) no
N2 N1 Cd1 . . 117.7(3) no
C4 N2 N1 . . 111.8(4) no
C4 N2 C6 . . 128.9(4) no
N1 N2 C6 . . 118.9(4) no
C8 N3 N4 . . 111.9(4) no
C8 N3 C6 . . 129.7(4) no
N4 N3 C6 . . 118.5(4) no
C10 N4 N3 . . 105.0(4) no
C10 N4 Cd1 . . 133.0(3) no
N3 N4 Cd1 . . 122.0(3) no
C13 N5 N6 . . 105.2(4) no
C13 N5 Cd2 . . 133.7(4) no
N6 N5 Cd2 . . 118.6(3) no
C15 N6 N5 . . 111.2(4) no
C15 N6 C17 . . 129.5(5) no
N5 N6 C17 . . 119.0(4) no
C19 N7 N8 . . 111.0(4) no
C19 N7 C17 . . 129.3(4) no
N8 N7 C17 . . 119.3(4) no
C21 N8 N7 . . 105.9(4) no
C21 N8 Cd2 . . 132.8(3) no
N7 N8 Cd2 . . 120.7(3) no
C24 N9 C23 . . 124.4(5) no
C23 N10 Cd1 . . 157.6(5) no
C24 N11 Cd1 . 4_576 159.9(5) no
C25 N12 Cd1 . . 157.6(6) no
C26 N13 C25 . . 120.9(6) yes
C26 N14 Cd2 . . 136.0(5) no
C27 N15 Cd1 . . 147.9(4) no
C27 N16 C28 . . 121.0(5) yes
C28 N17 Cd2 . . 162.7(5) no
C30 N18 C29 . . 122.1(5) no
C29 N19 Cd2 . . 162.9(4) no
C30 N20 Cd2 . 4_566 177.6(5) no
C2 C1 H1A . . 109.5 no
C2 C1 H1B . . 109.5 no
H1A C1 H1B . . 109.5 no
C2 C1 H1C . . 109.5 no
H1A C1 H1C . . 109.5 no
H1B C1 H1C . . 109.5 no
N1 C2 C3 . . 110.2(4) no
N1 C2 C1 . . 122.0(4) no
C3 C2 C1 . . 127.9(5) no
C4 C3 C2 . . 107.1(4) no
C4 C3 H3 . . 126.4 no
C2 C3 H3 . . 126.4 no
N2 C4 C3 . . 105.7(4) no
N2 C4 C5 . . 123.5(5) no
C3 C4 C5 . . 130.7(5) no
C4 C5 H5A . . 109.5 no
C4 C5 H5B . . 109.5 no
H5A C5 H5B . . 109.5 no
C4 C5 H5C . . 109.5 no
H5A C5 H5C . . 109.5 no
H5B C5 H5C . . 109.5 no
N2 C6 N3 . . 112.3(3) no
N2 C6 H6A . . 109.1 no
N3 C6 H6A . . 109.1 no
N2 C6 H6B . . 109.1 no
N3 C6 H6B . . 109.1 no
H6A C6 H6B . . 107.9 no
C8 C7 H7A . . 109.5 no
C8 C7 H7B . . 109.5 no
H7A C7 H7B . . 109.5 no
C8 C7 H7C . . 109.5 no
H7A C7 H7C . . 109.5 no
H7B C7 H7C . . 109.5 no
N3 C8 C9 . . 105.8(4) no
N3 C8 C7 . . 122.8(4) no
C9 C8 C7 . . 131.4(5) no
C8 C9 C10 . . 107.1(5) no
C8 C9 H9 . . 126.4 no
C10 C9 H9 . . 126.4 no
N4 C10 C9 . . 110.2(4) no
N4 C10 C11 . . 121.6(4) no
C9 C10 C11 . . 128.2(5) no
C10 C11 H11A . . 109.5 no
C10 C11 H11B . . 109.5 no
H11A C11 H11B . . 109.5 no
C10 C11 H11C . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C13 C12 H12A . . 109.5 no
C13 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
C13 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
N5 C13 C14 . . 110.2(5) no
N5 C13 C12 . . 121.7(5) no
C14 C13 C12 . . 128.0(6) no
C15 C14 C13 . . 107.1(5) no
C15 C14 H14 . . 126.4 no
C13 C14 H14 . . 126.4 no
N6 C15 C14 . . 106.2(5) no
N6 C15 C16 . . 123.5(6) no
C14 C15 C16 . . 130.3(5) no
C15 C16 H16A . . 109.5 no
C15 C16 H16B . . 109.5 no
H16A C16 H16B . . 109.5 no
C15 C16 H16C . . 109.5 no
H16A C16 H16C . . 109.5 no
H16B C16 H16C . . 109.5 no
N6 C17 N7 . . 112.6(4) no
N6 C17 H17A . . 109.1 no
N7 C17 H17A . . 109.1 no
N6 C17 H17B . . 109.1 no
N7 C17 H17B . . 109.1 no
H17A C17 H17B . . 107.8 no
C19 C18 H18A . . 109.5 no
C19 C18 H18B . . 109.5 no
H18A C18 H18B . . 109.5 no
C19 C18 H18C . . 109.5 no
H18A C18 H18C . . 109.5 no
H18B C18 H18C . . 109.5 no
N7 C19 C20 . . 106.6(5) no
N7 C19 C18 . . 122.0(5) no
C20 C19 C18 . . 131.4(6) no
C19 C20 C21 . . 107.0(5) no
C19 C20 H20 . . 126.5 no
C21 C20 H20 . . 126.5 no
N8 C21 C20 . . 109.5(4) no
N8 C21 C22 . . 122.0(4) no
C20 C21 C22 . . 128.5(5) no
C21 C22 H22A . . 109.5 no
C21 C22 H22B . . 109.5 no
H22A C22 H22B . . 109.5 no
C21 C22 H22C . . 109.5 no
H22A C22 H22C . . 109.5 no
H22B C22 H22C . . 109.5 no
N10 C23 N9 . . 172.5(6) no
N11 C24 N9 . . 173.8(6) no
N12 C25 N13 . . 172.2(8) no
N14 C26 N13 . . 173.9(7) no
N15 C27 N16 . . 172.2(6) no
N17 C28 N16 . . 173.5(6) no
N19 C29 N18 . . 174.3(5) no
N20 C30 N18 . . 173.1(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N12 . 2.297(5) yes
Cd1 N11 4_575 2.308(4) yes
Cd1 N15 . 2.314(4) yes
Cd1 N10 . 2.343(4) yes
Cd1 N4 . 2.344(4) yes
Cd1 N1 . 2.381(4) yes
Cd2 N17 . 2.297(5) yes
Cd2 N14 . 2.310(5) yes
Cd2 N19 . 2.326(4) yes
Cd2 N20 4_565 2.327(4) yes
Cd2 N8 . 2.329(4) yes
Cd2 N5 . 2.382(4) yes
N1 C2 . 1.334(6) no
N1 N2 . 1.367(5) no
N2 C4 . 1.361(6) no
N2 C6 . 1.446(6) no
N3 C8 . 1.347(6) no
N3 N4 . 1.370(5) no
N3 C6 . 1.452(6) no
N4 C10 . 1.333(6) no
N5 C13 . 1.337(7) no
N5 N6 . 1.373(6) no
N6 C15 . 1.361(6) no
N6 C17 . 1.435(6) no
N7 C19 . 1.352(7) no
N7 N8 . 1.364(5) no
N7 C17 . 1.447(6) no
N8 C21 . 1.330(6) no
N9 C24 . 1.291(7) no
N9 C23 . 1.295(7) no
N10 C23 . 1.136(6) no
N11 C24 . 1.136(6) ?
N11 Cd1 4_576 2.308(4) no
N12 C25 . 1.121(7) no
N13 C26 . 1.298(8) no
N13 C25 . 1.299(8) no
N14 C26 . 1.125(7) no
N15 C27 . 1.135(6) no
N16 C27 . 1.291(7) no
N16 C28 . 1.306(7) no
N17 C28 . 1.135(6) no
N18 C30 . 1.292(6) no
N18 C29 . 1.295(6) no
N19 C29 . 1.150(6) no
N20 C30 . 1.138(6) no
N20 Cd2 4_566 2.327(4) no
C1 C2 . 1.489(7) no
C1 H1A . 0.9800 no
C1 H1B . 0.9800 no
C1 H1C . 0.9800 no
C2 C3 . 1.397(7) no
C3 C4 . 1.366(7) no
C3 H3 . 0.9500 no
C4 C5 . 1.477(7) no
C5 H5A . 0.9800 no
C5 H5B . 0.9800 no
C5 H5C . 0.9800 no
C6 H6A . 0.9900 no
C6 H6B . 0.9900 no
C7 C8 . 1.502(7) no
C7 H7A . 0.9800 no
C7 H7B . 0.9800 no
C7 H7C . 0.9800 no
C8 C9 . 1.368(7) no
C9 C10 . 1.387(7) no
C9 H9 . 0.9500 no
C10 C11 . 1.497(7) no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no
C12 C13 . 1.497(8) no
C12 H12A . 0.9800 no
C12 H12B . 0.9800 no
C12 H12C . 0.9800 no
C13 C14 . 1.393(8) no
C14 C15 . 1.362(8) no
C14 H14 . 0.9500 no
C15 C16 . 1.501(8) no
C16 H16A . 0.9800 no
C16 H16B . 0.9800 no
C16 H16C . 0.9800 no
C17 H17A . 0.9900 no
C17 H17B . 0.9900 no
C18 C19 . 1.503(8) no
C18 H18A . 0.9800 no
C18 H18B . 0.9800 no
C18 H18C . 0.9800 no
C19 C20 . 1.356(8) no
C20 C21 . 1.398(7) no
C20 H20 . 0.9500 no
C21 C22 . 1.489(7) no
C22 H22A . 0.9800 no
C22 H22B . 0.9800 no
C22 H22C . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A N12 . 0.98 2.56 3.460(8) 152.7
C6 H6B N10 . 0.99 2.49 3.329(7) 142.7
C17 H17A N14 2_645 0.99 2.53 3.302(7) 134.4
C17 H17B N20 4_565 0.99 2.50 3.341(7) 142.8
