#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/08/2230836.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_2230836
loop_
_publ_author_name
'Li, Yun-Xia'
'Zhang, Bi-Song'
'Zheng, Miao'
_publ_section_title
;
 Bis(2,2'-bipyridine-κ²N,N')bis(1H-indole-2-carboxylato-κ²O,O')cadmium--2,2'-bipyridine--water
 (1/0.5/2)
;
_journal_coeditor_code           RK2274
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m879
_journal_page_last               m880
_journal_paper_doi               10.1107/S1600536811021064
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'2[Cd (C9 H6 N O2)2 (C10 H8 N2)2] , C10 H8 N2 , 4H2 O'
_chemical_formula_moiety         '2(C38 H28 Cd N6 O4), C10 H8 N2, 4(H2 O)'
_chemical_formula_sum            'C86 H72 Cd2 N14 O12'
_chemical_formula_weight         1718.38
_chemical_name_systematic
;
Bis(2,2'-bipyridine-κ²N,N')bis(1H-indole-2-
carboxylato-κ²O,O')cadmium--2,2'-bipyridine--water
(1/0.5/2)
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.95(3)
_cell_angle_beta                 94.27(3)
_cell_angle_gamma                93.84(3)
_cell_formula_units_Z            1
_cell_length_a                   11.513(2)
_cell_length_b                   12.945(3)
_cell_length_c                   14.302(3)
_cell_measurement_reflns_used    10384
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.15
_cell_volume                     1915.8(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg & Putz, 2004)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.548
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0443
_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)+(0.0000P)²+4.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4444
_reflns_number_total             6724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2274.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C43 H36 Cd N7 O6'
_cod_original_formula_weight         859.19
_cod_original_formula_moiety         'C38 H28 Cd N6 O4, 0.5(C10 H8 N2), 2(H2 O)'
_cod_original_formula_iupac
'[Cd (C9 H6 N O2)2 (C10 H8 N2)2] , 0.5C10 H8 N2 , 2H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               2230836
_cod_database_fobs_code          2230836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.36632(4) 0.14575(4) 0.19144(3) 0.03937(15) Uani d . 1 1 . .
N N1 0.3953(4) 0.3521(4) 0.2404(4) 0.0463(12) Uani d . 1 1 . .
N N2 0.3905(4) 0.1847(4) 0.0463(3) 0.0414(11) Uani d . 1 1 . .
N N3 0.2855(4) 0.2010(4) 0.3542(3) 0.0421(11) Uani d . 1 1 . .
N N4 0.1600(4) 0.1689(4) 0.1760(4) 0.0512(13) Uani d . 1 1 . .
N N5 0.7181(4) 0.2314(4) 0.4379(3) 0.0427(11) Uani d . 1 1 . .
H H5C 0.6805 0.1670 0.4272 0.051 Uiso calc R 1 1 . .
N N6 0.2909(4) -0.2837(4) -0.0315(3) 0.0460(12) Uani d . 1 1 . .
H H6C 0.3187 -0.2581 -0.0727 0.055 Uiso calc R 1 1 . .
N N7 -0.1248(4) 0.9667(5) 0.4058(4) 0.0660(15) Uani d . 1 1 . .
O O1 0.5438(3) 0.1593(3) 0.2739(3) 0.0506(10) Uani d . 1 1 . .
O O2 0.6372(3) 0.2675(4) 0.2080(3) 0.0620(12) Uani d . 1 1 . .
O O3 0.3234(4) -0.0430(3) 0.2186(3) 0.0583(11) Uani d . 1 1 . .
O O4 0.3252(3) -0.0426(3) 0.0641(3) 0.0558(11) Uani d . 1 1 . .
O O5 0.6427(3) 1.0228(3) 0.4546(3) 0.0622(12) Uani d . 1 1 . .
H H5A 0.5887 0.9811 0.4117 0.093 Uiso d R 1 1 . .
H H5B 0.7061 0.9968 0.4473 0.093 Uiso d R 1 1 . .
O O6 0.4400(4) 0.8833(4) 0.3526(3) 0.0711(13) Uani d . 1 1 . .
H H6A 0.3978 0.9092 0.3991 0.107 Uiso d R 1 1 . .
H H6B 0.4082 0.9014 0.3094 0.107 Uiso d R 1 1 . .
C C1 0.3993(5) 0.4320(5) 0.3376(5) 0.0562(17) Uani d . 1 1 . .
H H1 0.3943 0.4085 0.3905 0.067 Uiso calc R 1 1 . .
C C2 0.4103(5) 0.5467(6) 0.3634(5) 0.0623(18) Uani d . 1 1 . .
H H2 0.4143 0.6000 0.4323 0.075 Uiso calc R 1 1 . .
C C3 0.4153(6) 0.5814(5) 0.2856(6) 0.0674(19) Uani d . 1 1 . .
H H3 0.4206 0.6588 0.3004 0.081 Uiso calc R 1 1 . .
C C4 0.4124(5) 0.4995(6) 0.1847(5) 0.0623(18) Uani d . 1 1 . .
H H4 0.4159 0.5215 0.1309 0.075 Uiso calc R 1 1 . .
C C5 0.4043(5) 0.3852(5) 0.1639(5) 0.0429(14) Uani d . 1 1 . .
C C6 0.4060(4) 0.2936(5) 0.0575(4) 0.0413(14) Uani d . 1 1 . .
C C7 0.4251(5) 0.3177(6) -0.0262(5) 0.0568(17) Uani d . 1 1 . .
H H7 0.4340 0.3933 -0.0172 0.068 Uiso calc R 1 1 . .
C C8 0.4309(5) 0.2301(6) -0.1221(5) 0.0570(17) Uani d . 1 1 . .
H H8 0.4443 0.2457 -0.1784 0.068 Uiso calc R 1 1 . .
C C9 0.4166(5) 0.1195(6) -0.1335(5) 0.0501(15) Uani d . 1 1 . .
H H9 0.4205 0.0587 -0.1976 0.060 Uiso calc R 1 1 . .
C C10 0.3961(4) 0.0996(5) -0.0480(5) 0.0464(15) Uani d . 1 1 . .
H H10 0.3857 0.0243 -0.0562 0.056 Uiso calc R 1 1 . .
C C11 0.3500(5) 0.2125(5) 0.4401(5) 0.0542(16) Uani d . 1 1 . .
H H11 0.4272 0.1958 0.4352 0.065 Uiso calc R 1 1 . .
C C12 0.3092(6) 0.2475(6) 0.5350(5) 0.0668(19) Uani d . 1 1 . .
H H12 0.3571 0.2540 0.5930 0.080 Uiso calc R 1 1 . .
C C13 0.1967(7) 0.2724(6) 0.5417(5) 0.070(2) Uani d . 1 1 . .
H H13 0.1667 0.2984 0.6054 0.084 Uiso calc R 1 1 . .
C C14 0.1268(6) 0.2589(6) 0.4539(5) 0.0622(18) Uani d . 1 1 . .
H H14 0.0492 0.2747 0.4579 0.075 Uiso calc R 1 1 . .
C C15 0.1731(5) 0.2216(4) 0.3596(4) 0.0415(14) Uani d . 1 1 . .
C C16 0.1037(5) 0.2016(5) 0.2606(4) 0.0435(14) Uani d . 1 1 . .
C C17 -0.0148(5) 0.2143(6) 0.2558(6) 0.0626(18) Uani d . 1 1 . .
H H17 -0.0530 0.2360 0.3151 0.075 Uiso calc R 1 1 . .
C C18 -0.0748(6) 0.1945(7) 0.1626(6) 0.083(2) Uani d . 1 1 . .
H H18 -0.1545 0.2021 0.1582 0.099 Uiso calc R 1 1 . .
C C19 -0.0180(6) 0.1636(8) 0.0765(6) 0.099(3) Uani d . 1 1 . .
H H19 -0.0570 0.1515 0.0129 0.119 Uiso calc R 1 1 . .
C C20 0.1004(5) 0.1506(7) 0.0866(5) 0.085(3) Uani d . 1 1 . .
H H20 0.1396 0.1280 0.0278 0.101 Uiso calc R 1 1 . .
C C21 0.6248(5) 0.2348(5) 0.2767(4) 0.0424(14) Uani d . 1 1 . .
C C22 0.7075(4) 0.2856(5) 0.3740(4) 0.0406(14) Uani d . 1 1 . .
C C23 0.7796(4) 0.3861(5) 0.4152(4) 0.0446(14) Uani d . 1 1 . .
H H23 0.7892 0.4380 0.3864 0.054 Uiso calc R 1 1 . .
C C24 0.8374(4) 0.3962(5) 0.5108(4) 0.0410(14) Uani d . 1 1 . .
C C25 0.9183(5) 0.4786(5) 0.5900(5) 0.0546(16) Uani d . 1 1 . .
H H25 0.9451 0.5456 0.5856 0.066 Uiso calc R 1 1 . .
C C26 0.9571(5) 0.4596(6) 0.6732(5) 0.0598(18) Uani d . 1 1 . .
H H26 1.0104 0.5143 0.7256 0.072 Uiso calc R 1 1 . .
C C27 0.9183(5) 0.3594(6) 0.6811(5) 0.0600(18) Uani d . 1 1 . .
H H27 0.9473 0.3480 0.7381 0.072 Uiso calc R 1 1 . .
C C28 0.8382(5) 0.2776(5) 0.6066(5) 0.0538(16) Uani d . 1 1 . .
H H28 0.8114 0.2115 0.6126 0.065 Uiso calc R 1 1 . .
C C29 0.7985(4) 0.2967(5) 0.5217(4) 0.0400(13) Uani d . 1 1 . .
C C31 0.3117(5) -0.0931(5) 0.1209(5) 0.0449(14) Uani d . 1 1 . .
C C32 0.2787(4) -0.2191(5) 0.0709(4) 0.0392(13) Uani d . 1 1 . .
C C33 0.2308(5) -0.2888(5) 0.1117(5) 0.0524(16) Uani d . 1 1 . .
H H33 0.2147 -0.2664 0.1799 0.063 Uiso calc R 1 1 . .
C C34 0.2103(5) -0.4011(5) 0.0308(4) 0.0480(15) Uani d . 1 1 . .
C C35 0.1611(5) -0.5075(5) 0.0239(5) 0.0614(18) Uani d . 1 1 . .
H H35 0.1328 -0.5130 0.0810 0.074 Uiso calc R 1 1 . .
C C36 0.1561(6) -0.6015(6) -0.0683(6) 0.074(2) Uani d . 1 1 . .
H H36 0.1226 -0.6717 -0.0742 0.088 Uiso calc R 1 1 . .
C C37 0.1997(6) -0.5951(6) -0.1537(6) 0.070(2) Uani d . 1 1 . .
H H37 0.1962 -0.6615 -0.2151 0.084 Uiso calc R 1 1 . .
C C38 0.2484(6) -0.4927(6) -0.1504(5) 0.0606(17) Uani d . 1 1 . .
H H38 0.2776 -0.4890 -0.2079 0.073 Uiso calc R 1 1 . .
C C39 0.2515(5) -0.3961(5) -0.0576(4) 0.0441(14) Uani d . 1 1 . .
C C41 -0.1487(6) 0.9382(7) 0.3045(6) 0.083(2) Uani d . 1 1 . .
H H41 -0.2270 0.9264 0.2776 0.100 Uiso calc R 1 1 . .
C C42 -0.0659(7) 0.9251(6) 0.2373(6) 0.077(2) Uani d . 1 1 . .
H H42 -0.0875 0.9037 0.1671 0.092 Uiso calc R 1 1 . .
C C43 0.0489(6) 0.9446(5) 0.2767(5) 0.0643(18) Uani d . 1 1 . .
H H43 0.1077 0.9376 0.2339 0.077 Uiso calc R 1 1 . .
C C44 0.0766(5) 0.9749(5) 0.3810(5) 0.0550(16) Uani d . 1 1 . .
H H44 0.1547 0.9888 0.4090 0.066 Uiso calc R 1 1 . .
C C45 -0.0117(5) 0.9847(5) 0.4443(4) 0.0465(15) Uani d . 1 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'
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
O1 Cd1 O4 . . 107.11(14) ?
O1 Cd1 N2 . . 108.36(14) ?
O4 Cd1 N2 . . 82.76(15) ?
O1 Cd1 N3 . . 89.13(15) ?
O4 Cd1 N3 . . 119.52(14) ?
N2 Cd1 N3 . . 146.91(16) ?
O1 Cd1 N4 . . 156.39(15) ?
O4 Cd1 N4 . . 89.06(16) ?
N2 Cd1 N4 . . 90.32(16) ?
N3 Cd1 N4 . . 67.69(16) ?
O1 Cd1 N1 . . 89.04(15) ?
O4 Cd1 N1 . . 150.16(15) ?
N2 Cd1 N1 . . 68.19(16) ?
N3 Cd1 N1 . . 84.76(16) ?
N4 Cd1 N1 . . 84.58(16) ?
O1 Cd1 O3 . . 84.88(14) ?
O4 Cd1 O3 . . 52.23(13) ?
N2 Cd1 O3 . . 134.85(15) ?
N3 Cd1 O3 . . 72.87(14) ?
N4 Cd1 O3 . . 92.11(15) ?
N1 Cd1 O3 . . 156.86(15) ?
C1 N1 C5 . . 118.9(5) ?
C1 N1 Cd1 . . 123.7(4) ?
C5 N1 Cd1 . . 117.4(4) ?
C10 N2 C6 . . 118.2(5) ?
C10 N2 Cd1 . . 121.1(4) ?
C6 N2 Cd1 . . 120.6(4) ?
C11 N3 C15 . . 118.6(5) ?
C11 N3 Cd1 . . 121.7(4) ?
C15 N3 Cd1 . . 119.7(4) ?
C20 N4 C16 . . 118.5(5) ?
C20 N4 Cd1 . . 122.5(4) ?
C16 N4 Cd1 . . 119.1(4) ?
C22 N5 C29 . . 108.8(4) ?
C22 N5 H5C . . 125.6 ?
C29 N5 H5C . . 125.6 ?
C32 N6 C39 . . 109.0(5) ?
C32 N6 H6C . . 125.5 ?
C39 N6 H6C . . 125.5 ?
C41 N7 C45 . . 117.4(6) ?
C21 O1 Cd1 . . 119.1(3) ?
C31 O3 Cd1 . . 84.5(3) ?
C31 O4 Cd1 . . 99.5(4) ?
H5A O5 H5B . . 114.5 ?
H6A O6 H6B . . 100.4 ?
N1 C1 C2 . . 123.1(6) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C1 C2 C3 . . 118.5(6) ?
C1 C2 H2 . . 120.7 ?
C3 C2 H2 . . 120.7 ?
C2 C3 C4 . . 118.9(6) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.9(6) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
N1 C5 C4 . . 120.6(6) ?
N1 C5 C6 . . 117.1(5) ?
C4 C5 C6 . . 122.3(6) ?
N2 C6 C7 . . 121.1(5) ?
N2 C6 C5 . . 116.5(5) ?
C7 C6 C5 . . 122.3(5) ?
C8 C7 C6 . . 120.1(6) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C9 C8 C7 . . 118.9(6) ?
C9 C8 H8 . . 120.6 ?
C7 C8 H8 . . 120.6 ?
C8 C9 C10 . . 119.0(6) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
N2 C10 C9 . . 122.7(6) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N3 C11 C12 . . 123.9(6) ?
N3 C11 H11 . . 118.1 ?
C12 C11 H11 . . 118.1 ?
C13 C12 C11 . . 117.8(6) ?
C13 C12 H12 . . 121.1 ?
C11 C12 H12 . . 121.1 ?
C12 C13 C14 . . 119.9(6) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C15 . . 119.5(6) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
N3 C15 C14 . . 120.3(5) ?
N3 C15 C16 . . 116.3(5) ?
C14 C15 C16 . . 123.4(5) ?
N4 C16 C17 . . 121.4(6) ?
N4 C16 C15 . . 117.2(5) ?
C17 C16 C15 . . 121.4(5) ?
C18 C17 C16 . . 119.2(6) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C19 C18 C17 . . 119.9(6) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 117.8(7) ?
C18 C19 H19 . . 121.1 ?
C20 C19 H19 . . 121.1 ?
N4 C20 C19 . . 123.2(6) ?
N4 C20 H20 . . 118.4 ?
C19 C20 H20 . . 118.4 ?
O2 C21 O1 . . 125.9(5) ?
O2 C21 C22 . . 119.4(5) ?
O1 C21 C22 . . 114.6(5) ?
C23 C22 N5 . . 109.8(5) ?
C23 C22 C21 . . 129.4(5) ?
N5 C22 C21 . . 120.8(5) ?
C22 C23 C24 . . 106.9(5) ?
C22 C23 H23 . . 126.5 ?
C24 C23 H23 . . 126.5 ?
C25 C24 C29 . . 118.0(5) ?
C25 C24 C23 . . 135.2(5) ?
C29 C24 C23 . . 106.8(5) ?
C26 C25 C24 . . 119.6(6) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C25 C26 C27 . . 121.1(6) ?
C25 C26 H26 . . 119.4 ?
C27 C26 H26 . . 119.4 ?
C28 C27 C26 . . 121.3(6) ?
C28 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C27 C28 C29 . . 117.7(6) ?
C27 C28 H28 . . 121.1 ?
C29 C28 H28 . . 121.1 ?
N5 C29 C28 . . 130.1(5) ?
N5 C29 C24 . . 107.7(5) ?
C28 C29 C24 . . 122.3(5) ?
O4 C31 O3 . . 123.7(6) ?
O4 C31 C32 . . 118.5(5) ?
O3 C31 C32 . . 117.7(5) ?
N6 C32 C33 . . 109.2(5) ?
N6 C32 C31 . . 121.3(5) ?
C33 C32 C31 . . 129.6(5) ?
C32 C33 C34 . . 107.4(5) ?
C32 C33 H33 . . 126.3 ?
C34 C33 H33 . . 126.3 ?
C39 C34 C35 . . 119.1(6) ?
C39 C34 C33 . . 106.9(5) ?
C35 C34 C33 . . 134.1(6) ?
C36 C35 C34 . . 118.5(6) ?
C36 C35 H35 . . 120.8 ?
C34 C35 H35 . . 120.8 ?
C35 C36 C37 . . 121.5(6) ?
C35 C36 H36 . . 119.3 ?
C37 C36 H36 . . 119.3 ?
C38 C37 C36 . . 122.0(6) ?
C38 C37 H37 . . 119.0 ?
C36 C37 H37 . . 119.0 ?
C39 C38 C37 . . 117.0(6) ?
C39 C38 H38 . . 121.5 ?
C37 C38 H38 . . 121.5 ?
N6 C39 C38 . . 130.4(6) ?
N6 C39 C34 . . 107.6(5) ?
C38 C39 C34 . . 122.0(6) ?
N7 C41 C42 . . 124.7(7) ?
N7 C41 H41 . . 117.6 ?
C42 C41 H41 . . 117.6 ?
C43 C42 C41 . . 117.8(7) ?
C43 C42 H42 . . 121.1 ?
C41 C42 H42 . . 121.1 ?
C42 C43 C44 . . 119.0(6) ?
C42 C43 H43 . . 120.5 ?
C44 C43 H43 . . 120.5 ?
C43 C44 C45 . . 120.2(6) ?
C43 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
N7 C45 C44 . . 120.8(6) ?
N7 C45 C45 . 2_576 116.2(6) ?
C44 C45 C45 . 2_576 122.9(7) ?
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 O1 . 2.239(4) ?
Cd1 O4 . 2.336(4) ?
Cd1 N2 . 2.364(4) ?
Cd1 N3 . 2.408(4) ?
Cd1 N4 . 2.419(4) ?
Cd1 N1 . 2.450(5) ?
Cd1 O3 . 2.653(4) ?
N1 C1 . 1.333(7) ?
N1 C5 . 1.340(7) ?
N2 C10 . 1.344(7) ?
N2 C6 . 1.347(7) ?
N3 C11 . 1.333(7) ?
N3 C15 . 1.341(6) ?
N4 C20 . 1.325(7) ?
N4 C16 . 1.335(7) ?
N5 C22 . 1.371(6) ?
N5 C29 . 1.372(6) ?
N5 H5C . 0.8600 ?
N6 C32 . 1.370(6) ?
N6 C39 . 1.375(7) ?
N6 H6C . 0.8600 ?
N7 C41 . 1.336(8) ?
N7 C45 . 1.341(7) ?
O1 C21 . 1.290(6) ?
O2 C21 . 1.236(6) ?
O3 C31 . 1.261(7) ?
O4 C31 . 1.250(7) ?
O5 H5A . 0.8200 ?
O5 H5B . 0.8200 ?
O6 H6A . 0.8200 ?
O6 H6B . 0.8200 ?
C1 C2 . 1.364(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.368(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.376(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.486(8) ?
C6 C7 . 1.387(7) ?
C7 C8 . 1.373(8) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.368(8) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.384(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.369(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.356(9) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.378(9) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.389(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.484(8) ?
C16 C17 . 1.385(7) ?
C17 C18 . 1.368(9) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.357(9) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.388(9) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.491(7) ?
C22 C23 . 1.365(7) ?
C23 C24 . 1.425(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.407(7) ?
C24 C29 . 1.410(7) ?
C25 C26 . 1.364(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.395(8) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.371(8) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.389(7) ?
C28 H28 . 0.9300 ?
C31 C32 . 1.486(7) ?
C32 C33 . 1.372(7) ?
C33 C34 . 1.415(8) ?
C33 H33 . 0.9300 ?
C34 C39 . 1.408(7) ?
C34 C35 . 1.413(8) ?
C35 C36 . 1.359(9) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.387(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.384(9) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.383(8) ?
C38 H38 . 0.9300 ?
C41 C42 . 1.371(9) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.361(9) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.377(8) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.389(8) ?
C44 H44 . 0.9300 ?
C45 C45 2_576 1.468(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N5 H5C O5 . . 1_545 0.860 2.089 2.892(9) 155 yes
N6 H6C O2 . . 2_655 0.860 1.995 2.801(8) 156 yes
O5 H5A O6 . . 1_555 0.820 1.961 2.748(8) 161 yes
O5 H5B N7 . . 1_655 0.820 2.090 2.879(8) 161 yes
O6 H6A O5 . . 2_676 0.820 2.009 2.781(7) 156 yes
O6 H6B O3 . . 1_565 0.820 1.953 2.778(6) 174 yes
