#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201595.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_2201595
loop_
_publ_author_name
'Almeida Paz, Filipe A.'
'Bond, Andrew D.'
'Khimyak, Yaroslav Z.'
'Klinowski, Jacek'
_publ_section_title
;catena-Poly[[[diaquacadmium(II)]-di-μ-4,4'-trimethylenedipyridine-κ²N:N']
 dinitrate 4,4'-trimethylenedipyridine monohydrate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m730
_journal_page_last               m732
_journal_paper_doi               10.1107/S1600536802020573
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cd (C13 H14 N2)2 (H2 O)2] (N O3)2, C13 H14 N2, H2 O'
_chemical_formula_moiety
'C26 H32 Cd N4 O2 2+, C13 H14 N2, (N O3 -)2, H2 O'
_chemical_formula_sum            'C39 H48 Cd N8 O9'
_chemical_formula_weight         885.25
_chemical_name_common            CUmof-5
_chemical_name_systematic
;
catena-Poly[[[diaquacadmium(II)]-di-μ-4,4'-trimethylenedipyridine-κ²N:N']
dinitrate 4,4'-trimethylenedipyridine monohydrate]
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.500(2)
_cell_angle_beta                 110.936(2)
_cell_angle_gamma                114.273(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8088(3)
_cell_length_b                   10.6080(3)
_cell_length_c                   12.0502(4)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1035.21(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11297
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.596
_refine_ls_abs_structure_details '(Flack, 1983), 2369 Friedel pairs'
_refine_ls_abs_structure_Flack   0.031(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0335P)²+0.2087P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                6828
_reflns_number_total             6863
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6191.cif
_cod_data_source_block           I
_cod_database_code               2201595
_cod_database_fobs_code          2201595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 0.4220 0.0047 0.4997 0.02355(6) Uani d . 1 . . Cd
O11 0.2618(3) 0.1236(3) 0.4693(3) 0.0286(6) Uani d D 1 . . O
H11A 0.183(4) 0.109(5) 0.4015(18) 0.067(6) Uiso d D 1 . . H
H11B 0.242(5) 0.149(5) 0.528(2) 0.067(6) Uiso d D 1 . . H
O12 0.5781(4) -0.1135(3) 0.5175(3) 0.0297(7) Uani d D 1 . . O
H12A 0.547(6) -0.184(3) 0.461(2) 0.067(6) Uiso d D 1 . . H
H12B 0.616(6) -0.131(4) 0.5867(17) 0.067(6) Uiso d D 1 . . H
N21 0.2218(4) -0.1874(4) 0.5343(3) 0.0261(8) Uani d . 1 . . N
N22 0.2929(4) -0.0879(4) 1.2850(3) 0.0285(7) Uani d . 1 . . N
C21 0.0771(5) -0.1917(5) 0.5223(4) 0.0288(9) Uani d . 1 . . C
H21A 0.0402 -0.1343 0.4751 0.035 Uiso calc R 1 . . H
C22 -0.0189(5) -0.2754(5) 0.5754(4) 0.0285(9) Uani d . 1 . . C
H22B -0.1193 -0.2746 0.5646 0.034 Uiso calc R 1 . . H
C23 0.0316(5) -0.3610(4) 0.6448(4) 0.0251(9) Uani d . 1 . . C
C24 0.1762(5) -0.3598(4) 0.6540(4) 0.0287(9) Uani d . 1 . . C
H24A 0.2140 -0.4182 0.6992 0.034 Uiso calc R 1 . . H
C25 0.2664(5) -0.2746(4) 0.5980(4) 0.0289(9) Uani d . 1 . . C
H25A 0.3645 -0.2775 0.6046 0.035 Uiso calc R 1 . . H
C26 -0.0624(5) -0.4450(5) 0.7136(4) 0.0315(9) Uani d . 1 . . C
H26A -0.0813 -0.5447 0.6957 0.038 Uiso calc R 1 . . H
H26B -0.1712 -0.4467 0.6844 0.038 Uiso calc R 1 . . H
C27 0.0305(5) -0.3813(4) 0.8529(3) 0.0273(8) Uani d . 1 . . C
H27A -0.0346 -0.4414 0.8935 0.033 Uiso calc R 1 . . H
H27B 0.1371 -0.3840 0.8822 0.033 Uiso calc R 1 . . H
C28 0.0633(4) -0.2278(3) 0.8909(3) 0.0310(6) Uani d . 1 . . C
H28A 0.1367 -0.1653 0.8567 0.037 Uiso calc R 1 . . H
H28B -0.0419 -0.2229 0.8571 0.037 Uiso calc R 1 . . H
C29 0.3805(4) -0.0776(4) 1.2201(3) 0.0338(7) Uani d . 1 . . C
H29A 0.4966 -0.0394 1.2630 0.041 Uiso calc R 1 . . H
C210 0.3115(4) -0.1197(4) 1.0936(3) 0.0325(7) Uani d . 1 . . C
H21B 0.3795 -0.1102 1.0516 0.039 Uiso calc R 1 . . H
C211 0.1424(4) -0.1759(3) 1.0285(3) 0.0272(6) Uani d . 1 . . C
C212 0.0505(4) -0.1880(3) 1.0949(3) 0.0326(7) Uani d . 1 . . C
H21C -0.0660 -0.2279 1.0539 0.039 Uiso calc R 1 . . H
C213 0.1288(4) -0.1417(3) 1.2219(3) 0.0315(6) Uani d . 1 . . C
H21D 0.0639 -0.1483 1.2660 0.038 Uiso calc R 1 . . H
N31 0.5398(4) 0.1171(4) 0.7113(3) 0.0260(7) Uani d . 1 . . N
N32 0.6233(4) 0.1973(4) 1.4660(3) 0.0242(8) Uani d . 1 . . N
C31 0.5513(4) 0.0513(3) 0.8031(3) 0.0307(6) Uani d . 1 . . C
H31A 0.5270 -0.0460 0.7855 0.037 Uiso calc R 1 . . H
C32 0.5967(4) 0.1173(4) 0.9225(3) 0.0310(7) Uani d . 1 . . C
H32B 0.6041 0.0657 0.9843 0.037 Uiso calc R 1 . . H
C33 0.6313(3) 0.2585(3) 0.9516(3) 0.0273(6) Uani d . 1 . . C
C34 0.6242(3) 0.3290(3) 0.8577(3) 0.0294(6) Uani d . 1 . . C
H34A 0.6509 0.4271 0.8737 0.035 Uiso calc R 1 . . H
C35 0.5782(3) 0.2558(3) 0.7409(3) 0.0264(6) Uani d . 1 . . C
H35A 0.5734 0.3059 0.6781 0.032 Uiso calc R 1 . . H
C36 0.6740(4) 0.3332(4) 1.0786(3) 0.0355(7) Uani d . 1 . . C
H36A 0.6046 0.2663 1.1131 0.043 Uiso calc R 1 . . H
H36B 0.6487 0.4144 1.0737 0.043 Uiso calc R 1 . . H
C37 0.8573(4) 0.3887(5) 1.1654(4) 0.0331(9) Uani d . 1 . . C
H37A 0.8812 0.3069 1.1745 0.040 Uiso calc R 1 . . H
H37B 0.9269 0.4512 1.1287 0.040 Uiso calc R 1 . . H
C38 0.9014(5) 0.4726(5) 1.2926(4) 0.0343(10) Uani d . 1 . . C
H38A 1.0213 0.5122 1.3430 0.041 Uiso calc R 1 . . H
H38B 0.8760 0.5535 1.2831 0.041 Uiso calc R 1 . . H
C39 0.7509(5) 0.1884(5) 1.4567(4) 0.0307(9) Uani d . 1 . . C
H39A 0.7773 0.1169 1.4866 0.037 Uiso calc R 1 . . H
C310 0.8463(5) 0.2780(5) 1.4057(4) 0.0325(10) Uani d . 1 . . C
H31B 0.9375 0.2686 1.4034 0.039 Uiso calc R 1 . . H
C311 0.8095(5) 0.3819(5) 1.3578(4) 0.0272(9) Uani d . 1 . . C
C312 0.6814(5) 0.3946(4) 1.3731(4) 0.0286(9) Uani d . 1 . . C
H31C 0.6554 0.4679 1.3473 0.034 Uiso calc R 1 . . H
C313 0.5917(5) 0.3013(4) 1.4254(4) 0.0272(8) Uani d . 1 . . C
H31D 0.5034 0.3115 1.4330 0.033 Uiso calc R 1 . . H
N41 0.4421(3) 0.6472(3) 0.3384(3) 0.0390(6) Uani d . 1 . . N
N42 0.1758(3) 0.2016(3) -0.3557(3) 0.0389(6) Uani d . 1 . . N
C41 0.4710(4) 0.6321(3) 0.2393(3) 0.0397(7) Uani d . 1 . . C
H41B 0.5405 0.7151 0.2228 0.048 Uiso calc R 1 . . H
C42 0.4045(4) 0.5013(3) 0.1594(3) 0.0349(7) Uani d . 1 . . C
H42B 0.4288 0.4961 0.0902 0.042 Uiso calc R 1 . . H
C43 0.3024(4) 0.3780(3) 0.1806(3) 0.0305(7) Uani d . 1 . . C
C44 0.2694(4) 0.3949(4) 0.2810(3) 0.0358(8) Uani d . 1 . . C
H44A 0.1967 0.3144 0.2977 0.043 Uiso calc R 1 . . H
C45 0.3424(4) 0.5293(4) 0.3577(3) 0.0376(7) Uani d . 1 . . C
H45A 0.3198 0.5374 0.4274 0.045 Uiso calc R 1 . . H
C46 0.2260(4) 0.2321(3) 0.0980(3) 0.0359(7) Uani d . 1 . . C
H46A 0.2371 0.1640 0.1488 0.043 Uiso calc R 1 . . H
H46B 0.2862 0.2356 0.0466 0.043 Uiso calc R 1 . . H
C47 0.0419(4) 0.1787(3) 0.0144(3) 0.0332(7) Uani d . 1 . . C
H47A -0.0064 0.0783 -0.0303 0.040 Uiso calc R 1 . . H
H47B -0.0167 0.1812 0.0658 0.040 Uiso calc R 1 . . H
C48 0.0153(3) 0.2677(3) -0.0779(3) 0.0326(7) Uani d . 1 . . C
H48A -0.1035 0.2411 -0.1177 0.039 Uiso calc R 1 . . H
H48B 0.0757 0.3697 -0.0341 0.039 Uiso calc R 1 . . H
C49 0.0457(5) 0.0981(4) -0.3461(4) 0.0381(9) Uani d . 1 . . C
H49A -0.0114 0.0076 -0.4024 0.046 Uiso calc R 1 . . H
C410 -0.0087(4) 0.1174(4) -0.2581(3) 0.0343(8) Uani d . 1 . . C
H41C -0.1014 0.0414 -0.2551 0.041 Uiso calc R 1 . . H
C411 0.0725(3) 0.2477(3) -0.1749(3) 0.0267(6) Uani d . 1 . . C
C412 0.2066(4) 0.3542(3) -0.1844(3) 0.0300(6) Uani d . 1 . . C
H41D 0.2657 0.4457 -0.1293 0.036 Uiso calc R 1 . . H
C413 0.2539(4) 0.3265(4) -0.2746(3) 0.0342(7) Uani d . 1 . . C
H41E 0.3471 0.4006 -0.2788 0.041 Uiso calc R 1 . . H
N5N -0.1543(3) -0.0132(3) 0.2509(3) 0.0349(6) Uani d . 1 . . N
O51 -0.0179(3) 0.0847(3) 0.2691(2) 0.0456(6) Uani d . 1 . . O
O52 -0.1587(4) -0.0958(6) 0.3156(5) 0.117(2) Uani d . 1 . . O
O53 -0.2834(3) -0.0250(3) 0.1696(2) 0.0508(7) Uani d D 1 . . O
N6N -0.3649(4) -0.3129(4) -0.2645(3) 0.0421(7) Uani d . 1 . . N
O61 -0.4231(6) -0.3966(5) -0.3604(4) 0.1066(17) Uani d . 1 . . O
O62 -0.3194(3) -0.1835(3) -0.2541(3) 0.0573(8) Uani d . 1 . . O
O63 -0.3566(5) -0.3593(4) -0.1706(4) 0.0764(10) Uani d D 1 . . O
O7W -0.4988(5) -0.2764(5) -0.0327(4) 0.0947(13) Uani d D 1 . . O
H7A -0.433(4) -0.302(4) -0.050(2) 0.067(6) Uiso d D 1 . . H
H7B -0.434(3) -0.202(3) 0.029(3) 0.067(6) Uiso d D 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12 Cd1 O11 . . 176.52(14) yes
O12 Cd1 N21 . . 91.17(11) yes
O11 Cd1 N21 . . 90.38(11) yes
O12 Cd1 N22 . 1_554 89.69(11) yes
O11 Cd1 N22 . 1_554 87.10(11) yes
N21 Cd1 N22 . 1_554 93.77(12) yes
O12 Cd1 N32 . 1_554 88.73(11) yes
O11 Cd1 N32 . 1_554 89.74(11) yes
N21 Cd1 N32 . 1_554 179.74(15) yes
N22 Cd1 N32 1_554 1_554 86.47(12) yes
O12 Cd1 N31 . . 96.68(11) yes
O11 Cd1 N31 . . 86.50(11) yes
N21 Cd1 N31 . . 87.98(12) yes
N22 Cd1 N31 1_554 . 173.37(13) yes
N32 Cd1 N31 1_554 . 91.80(11) yes
Cd1 O11 H11A . . 124(3) no
Cd1 O11 H11B . . 120(3) no
H11A O11 H11B . . 109(2) no
Cd1 O12 H12A . . 121(3) no
Cd1 O12 H12B . . 117(3) no
H12A O12 H12B . . 109(2) no
C25 N21 C21 . . 116.5(4) no
C25 N21 Cd1 . . 119.3(3) no
C21 N21 Cd1 . . 121.8(3) no
C29 N22 C213 . . 117.0(3) no
C29 N22 Cd1 . 1_556 121.4(2) no
C213 N22 Cd1 . 1_556 121.3(3) no
N21 C21 C22 . . 123.1(4) no
N21 C21 H21A . . 118.4 no
C22 C21 H21A . . 118.4 no
C21 C22 C23 . . 119.8(4) no
C21 C22 H22B . . 120.1 no
C23 C22 H22B . . 120.1 no
C24 C23 C22 . . 117.1(4) no
C24 C23 C26 . . 121.2(4) no
C22 C23 C26 . . 121.7(4) no
C25 C24 C23 . . 120.4(4) no
C25 C24 H24A . . 119.8 no
C23 C24 H24A . . 119.8 no
N21 C25 C24 . . 123.0(4) no
N21 C25 H25A . . 118.5 no
C24 C25 H25A . . 118.5 no
C23 C26 C27 . . 112.2(3) no
C23 C26 H26A . . 109.2 no
C27 C26 H26A . . 109.2 no
C23 C26 H26B . . 109.2 no
C27 C26 H26B . . 109.2 no
H26A C26 H26B . . 107.9 no
C28 C27 C26 . . 113.4(3) no
C28 C27 H27A . . 108.9 no
C26 C27 H27A . . 108.9 no
C28 C27 H27B . . 108.9 no
C26 C27 H27B . . 108.9 no
H27A C27 H27B . . 107.7 no
C211 C28 C27 . . 110.7(3) no
C211 C28 H28A . . 109.5 no
C27 C28 H28A . . 109.5 no
C211 C28 H28B . . 109.5 no
C27 C28 H28B . . 109.5 no
H28A C28 H28B . . 108.1 no
N22 C29 C210 . . 123.6(3) no
N22 C29 H29A . . 118.2 no
C210 C29 H29A . . 118.2 no
C29 C210 C211 . . 119.5(3) no
C29 C210 H21B . . 120.3 no
C211 C210 H21B . . 120.3 no
C212 C211 C210 . . 117.4(3) no
C212 C211 C28 . . 121.9(3) no
C210 C211 C28 . . 120.6(3) no
C211 C212 C213 . . 119.8(3) no
C211 C212 H21C . . 120.1 no
C213 C212 H21C . . 120.1 no
N22 C213 C212 . . 122.7(3) no
N22 C213 H21D . . 118.7 no
C212 C213 H21D . . 118.7 no
C31 N31 C35 . . 116.2(3) no
C31 N31 Cd1 . . 125.8(2) no
C35 N31 Cd1 . . 117.3(2) no
C39 N32 C313 . . 116.8(4) no
C39 N32 Cd1 . 1_556 120.9(3) no
C313 N32 Cd1 . 1_556 120.2(3) no
N31 C31 C32 . . 123.6(3) no
N31 C31 H31A . . 118.2 no
C32 C31 H31A . . 118.2 no
C33 C32 C31 . . 119.9(3) no
C33 C32 H32B . . 120.0 no
C31 C32 H32B . . 120.0 no
C32 C33 C34 . . 116.9(3) no
C32 C33 C36 . . 122.0(3) no
C34 C33 C36 . . 121.1(3) no
C35 C34 C33 . . 119.7(3) no
C35 C34 H34A . . 120.2 no
C33 C34 H34A . . 120.2 no
N31 C35 C34 . . 123.6(3) no
N31 C35 H35A . . 118.2 no
C34 C35 H35A . . 118.2 no
C33 C36 C37 . . 112.4(3) no
C33 C36 H36A . . 109.1 no
C37 C36 H36A . . 109.1 no
C33 C36 H36B . . 109.1 no
C37 C36 H36B . . 109.1 no
H36A C36 H36B . . 107.8 no
C38 C37 C36 . . 111.8(3) no
C38 C37 H37A . . 109.2 no
C36 C37 H37A . . 109.2 no
C38 C37 H37B . . 109.2 no
C36 C37 H37B . . 109.2 no
H37A C37 H37B . . 107.9 no
C311 C38 C37 . . 112.4(4) no
C311 C38 H38A . . 109.1 no
C37 C38 H38A . . 109.1 no
C311 C38 H38B . . 109.1 no
C37 C38 H38B . . 109.1 no
H38A C38 H38B . . 107.9 no
N32 C39 C310 . . 123.3(4) no
N32 C39 H39A . . 118.3 no
C310 C39 H39A . . 118.3 no
C39 C310 C311 . . 120.3(4) no
C39 C310 H31B . . 119.9 no
C311 C310 H31B . . 119.9 no
C310 C311 C312 . . 115.9(5) no
C310 C311 C38 . . 121.7(4) no
C312 C311 C38 . . 122.4(4) no
C313 C312 C311 . . 120.4(4) no
C313 C312 H31C . . 119.8 no
C311 C312 H31C . . 119.8 no
N32 C313 C312 . . 123.1(4) no
N32 C313 H31D . . 118.5 no
C312 C313 H31D . . 118.5 no
C45 N41 C41 . . 116.9(3) no
C413 N42 C49 . . 116.8(3) no
N41 C41 C42 . . 123.1(3) no
N41 C41 H41B . . 118.4 no
C42 C41 H41B . . 118.4 no
C41 C42 C43 . . 119.9(3) no
C41 C42 H42B . . 120.0 no
C43 C42 H42B . . 120.0 no
C44 C43 C42 . . 116.6(3) no
C44 C43 C46 . . 120.5(3) no
C42 C43 C46 . . 122.9(3) no
C43 C44 C45 . . 120.1(3) no
C43 C44 H44A . . 119.9 no
C45 C44 H44A . . 119.9 no
N41 C45 C44 . . 123.3(3) no
N41 C45 H45A . . 118.3 no
C44 C45 H45A . . 118.3 no
C43 C46 C47 . . 111.9(2) no
C43 C46 H46A . . 109.2 no
C47 C46 H46A . . 109.2 no
C43 C46 H46B . . 109.2 no
C47 C46 H46B . . 109.2 no
H46A C46 H46B . . 107.9 no
C48 C47 C46 . . 112.6(3) no
C48 C47 H47A . . 109.1 no
C46 C47 H47A . . 109.1 no
C48 C47 H47B . . 109.1 no
C46 C47 H47B . . 109.1 no
H47A C47 H47B . . 107.8 no
C411 C48 C47 . . 112.5(2) no
C411 C48 H48A . . 109.1 no
C47 C48 H48A . . 109.1 no
C411 C48 H48B . . 109.1 no
C47 C48 H48B . . 109.1 no
H48A C48 H48B . . 107.8 no
N42 C49 C410 . . 123.1(3) no
N42 C49 H49A . . 118.4 no
C410 C49 H49A . . 118.4 no
C411 C410 C49 . . 119.6(3) no
C411 C410 H41C . . 120.2 no
C49 C410 H41C . . 120.2 no
C410 C411 C412 . . 117.4(3) no
C410 C411 C48 . . 119.6(3) no
C412 C411 C48 . . 123.0(3) no
C413 C412 C411 . . 119.6(3) no
C413 C412 H41D . . 120.2 no
C411 C412 H41D . . 120.2 no
N42 C413 C412 . . 123.4(3) no
N42 C413 H41E . . 118.3 no
C412 C413 H41E . . 118.3 no
O52 N5N O51 . . 118.1(3) no
O52 N5N O53 . . 120.7(3) no
O51 N5N O53 . . 121.2(3) no
O61 N6N O62 . . 123.5(4) no
O61 N6N O63 . . 118.4(4) no
O62 N6N O63 . . 118.0(4) no
H7A O7W H7B . . 105(2) 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 O12 . 2.311(3) yes
Cd1 O11 . 2.339(3) yes
Cd1 N21 . 2.362(4) yes
Cd1 N22 1_554 2.363(3) yes
Cd1 N32 1_554 2.366(4) yes
Cd1 N31 . 2.377(3) yes
O11 H11A . 0.850(10) no
O11 H11B . 0.850(10) no
O12 H12A . 0.850(10) no
O12 H12B . 0.850(10) no
N21 C25 . 1.348(5) no
N21 C21 . 1.356(5) no
N22 C29 . 1.333(5) no
N22 C213 . 1.346(4) no
N22 Cd1 1_556 2.363(3) no
C21 C22 . 1.376(6) no
C21 H21A . 0.950 no
C22 C23 . 1.391(6) no
C22 H22B . 0.950 no
C23 C24 . 1.378(6) no
C23 C26 . 1.514(7) no
C24 C25 . 1.377(6) no
C24 H24A . 0.950 no
C25 H25A . 0.950 no
C26 C27 . 1.538(6) no
C26 H26A . 0.990 no
C26 H26B . 0.990 no
C27 C28 . 1.529(5) no
C27 H27A . 0.990 no
C27 H27B . 0.990 no
C28 C211 . 1.507(4) no
C28 H28A . 0.990 no
C28 H28B . 0.990 no
C29 C210 . 1.383(5) no
C29 H29A . 0.950 no
C210 C211 . 1.387(4) no
C210 H21B . 0.950 no
C211 C212 . 1.380(4) no
C212 C213 . 1.391(4) no
C212 H21C . 0.950 no
C213 H21D . 0.950 no
N31 C31 . 1.340(4) no
N31 C35 . 1.348(4) no
N32 C39 . 1.335(5) no
N32 C313 . 1.339(5) no
N32 Cd1 1_556 2.366(4) no
C31 C32 . 1.386(5) no
C31 H31A . 0.950 no
C32 C33 . 1.383(5) no
C32 H32B . 0.950 no
C33 C34 . 1.392(4) no
C33 C36 . 1.506(4) no
C34 C35 . 1.382(4) no
C34 H34A . 0.950 no
C35 H35A . 0.950 no
C36 C37 . 1.544(4) no
C36 H36A . 0.990 no
C36 H36B . 0.990 no
C37 C38 . 1.540(6) no
C37 H37A . 0.990 no
C37 H37B . 0.990 no
C38 C311 . 1.497(7) no
C38 H38A . 0.990 no
C38 H38B . 0.990 no
C39 C310 . 1.381(7) no
C39 H39A . 0.950 no
C310 C311 . 1.390(6) no
C310 H31B . 0.950 no
C311 C312 . 1.390(6) no
C312 C313 . 1.382(6) no
C312 H31C . 0.950 no
C313 H31D . 0.950 no
N41 C45 . 1.329(5) no
N41 C41 . 1.338(5) no
N42 C413 . 1.330(4) no
N42 C49 . 1.348(5) no
C41 C42 . 1.386(5) no
C41 H41B . 0.950 no
C42 C43 . 1.388(5) no
C42 H42B . 0.950 no
C43 C44 . 1.379(5) no
C43 C46 . 1.508(4) no
C44 C45 . 1.388(5) no
C44 H44A . 0.950 no
C45 H45A . 0.950 no
C46 C47 . 1.545(4) no
C46 H46A . 0.990 no
C46 H46B . 0.990 no
C47 C48 . 1.524(4) no
C47 H47A . 0.990 no
C47 H47B . 0.990 no
C48 C411 . 1.504(4) no
C48 H48A . 0.990 no
C48 H48B . 0.990 no
C49 C410 . 1.386(5) no
C49 H49A . 0.950 no
C410 C411 . 1.380(4) no
C410 H41C . 0.950 no
C411 C412 . 1.386(4) no
C412 C413 . 1.385(4) no
C412 H41D . 0.950 no
C413 H41E . 0.950 no
N5N O52 . 1.206(5) no
N5N O51 . 1.240(3) no
N5N O53 . 1.244(3) no
N6N O61 . 1.198(5) no
N6N O62 . 1.239(4) no
N6N O63 . 1.251(5) no
O7W H7A . 0.880(10) no
O7W H7B . 0.880(10) 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
_geom_hbond_publ_flag
O7W H7A O63 . 0.880(10) 2.020(10) 2.821(5) 152(3) yes
O7W H7B O53 . 0.880(10) 2.030(10) 2.901(4) 178(5) yes
O11 H11B N42 1_556 0.850(10) 1.880(10) 2.734(4) 174(4) yes
O12 H12A N41 1_545 0.850(10) 1.880(10) 2.715(4) 169(5) yes
O12 H12B O62 1_656 0.850(10) 1.990(10) 2.834(4) 174(5) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O12 Cd1 N21 C25 . 25.5(3) no
O11 Cd1 N21 C25 . -157.6(3) no
N22 Cd1 N21 C25 1_554 115.3(3) no
N31 Cd1 N21 C25 . -71.1(3) no
O12 Cd1 N21 C21 . -172.7(3) no
O11 Cd1 N21 C21 . 4.2(3) no
N22 Cd1 N21 C21 1_554 -82.9(3) no
N31 Cd1 N21 C21 . 90.7(3) no
C25 N21 C21 C22 . 2.5(6) no
Cd1 N21 C21 C22 . -159.8(3) no
N21 C21 C22 C23 . -0.2(7) no
C21 C22 C23 C24 . -1.7(6) no
C21 C22 C23 C26 . 174.8(4) no
C22 C23 C24 C25 . 1.2(6) no
C26 C23 C24 C25 . -175.2(4) no
C21 N21 C25 C24 . -3.0(6) no
Cd1 N21 C25 C24 . 159.8(3) no
C23 C24 C25 N21 . 1.2(6) no
C24 C23 C26 C27 . 68.7(5) no
C22 C23 C26 C27 . -107.6(5) no
C23 C26 C27 C28 . 60.0(5) no
C26 C27 C28 C211 . 175.6(3) no
C213 N22 C29 C210 . -0.4(6) no
Cd1 N22 C29 C210 1_556 -174.6(3) no
N22 C29 C210 C211 . 0.0(6) no
C29 C210 C211 C212 . -0.5(5) no
C29 C210 C211 C28 . -177.6(3) no
C27 C28 C211 C212 . -92.5(4) no
C27 C28 C211 C210 . 84.5(4) no
C210 C211 C212 C213 . 1.4(5) no
C28 C211 C212 C213 . 178.4(3) no
C29 N22 C213 C212 . 1.2(5) no
Cd1 N22 C213 C212 1_556 175.5(2) no
C211 C212 C213 N22 . -1.8(5) no
O12 Cd1 N31 C31 . -53.8(3) no
O11 Cd1 N31 C31 . 127.7(3) no
N21 Cd1 N31 C31 . 37.2(3) no
N32 Cd1 N31 C31 1_554 -142.7(3) no
O12 Cd1 N31 C35 . 135.8(3) no
O11 Cd1 N31 C35 . -42.7(2) no
N21 Cd1 N31 C35 . -133.2(3) no
N32 Cd1 N31 C35 1_554 46.9(3) no
C35 N31 C31 C32 . 1.2(5) no
Cd1 N31 C31 C32 . -169.3(3) no
N31 C31 C32 C33 . 0.7(5) no
C31 C32 C33 C34 . -2.4(5) no
C31 C32 C33 C36 . 177.3(3) no
C32 C33 C34 C35 . 2.3(4) no
C36 C33 C34 C35 . -177.4(3) no
C31 N31 C35 C34 . -1.3(5) no
Cd1 N31 C35 C34 . 170.1(2) no
C33 C34 C35 N31 . -0.5(5) no
C32 C33 C36 C37 . 82.4(4) no
C34 C33 C36 C37 . -97.9(4) no
C33 C36 C37 C38 . 176.6(3) no
C36 C37 C38 C311 . 63.0(5) no
C313 N32 C39 C310 . -1.5(6) no
Cd1 N32 C39 C310 1_556 162.2(4) no
N32 C39 C310 C311 . -1.7(7) no
C39 C310 C311 C312 . 4.4(7) no
C39 C310 C311 C38 . -174.8(4) no
C37 C38 C311 C310 . 72.0(5) no
C37 C38 C311 C312 . -107.1(5) no
C310 C311 C312 C313 . -4.3(6) no
C38 C311 C312 C313 . 175.0(4) no
C39 N32 C313 C312 . 1.7(6) no
Cd1 N32 C313 C312 1_556 -162.1(3) no
C311 C312 C313 N32 . 1.3(6) no
C45 N41 C41 C42 . -1.0(5) no
N41 C41 C42 C43 . 0.1(5) no
C41 C42 C43 C44 . 1.7(4) no
C41 C42 C43 C46 . -179.8(3) no
C42 C43 C44 C45 . -2.5(5) no
C46 C43 C44 C45 . 179.0(3) no
C41 N41 C45 C44 . 0.1(5) no
C43 C44 C45 N41 . 1.7(5) no
C44 C43 C46 C47 . 75.0(4) no
C42 C43 C46 C47 . -103.4(3) no
C43 C46 C47 C48 . 65.9(4) no
C46 C47 C48 C411 . 69.6(3) no
C413 N42 C49 C410 . 0.6(5) no
N42 C49 C410 C411 . -0.3(6) no
C49 C410 C411 C412 . 0.1(5) no
C49 C410 C411 C48 . -178.9(3) no
C47 C48 C411 C410 . 66.8(4) no
C47 C48 C411 C412 . -112.1(3) no
C410 C411 C412 C413 . -0.4(4) no
C48 C411 C412 C413 . 178.6(3) no
C49 N42 C413 C412 . -0.9(5) no
C411 C412 C413 N42 . 0.8(5) no
