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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102088.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_8102088
loop_
_publ_author_name
'Lou, Qi-Zheng'
'Zhang, Bi-Song'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-indolylformato)-
cadmium(II) hydrate, Cd(C₉H₇NO₂)₂(C₁₂H₈N₂)₂ · 
3.5H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_page_last               201
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'Cd(C9H7NO2)2(C12H8N2)2 &#x00B7; 3.5H~2~O'
_chemical_formula_sum            'C42 H35 Cd N6 O7.5'
_chemical_formula_weight         856.16
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')-bis(2-indolylformato)-cadmium(II) hydrate 
(1:3.5)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.466(7)
_cell_length_b                   12.646(3)
_cell_length_c                   24.301(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7917(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       phi/omega
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37643
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+6.8519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                7473
_reflns_number_total             9025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1964.cff
_cod_data_source_block           d
_cod_original_cell_volume        7917(3)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.194896(7) 0.516009(18) 0.292214(11) 0.03776(10) Uani 1 8 f d . . .
N1 N 0.16209(9) 0.6697(2) 0.30773(14) 0.0430(5) Uani 1 8 f d . . .
N2 N 0.21952(11) 0.5148(2) 0.41026(16) 0.0488(6) Uani 1 8 f d . . .
N3 N 0.19104(8) 0.3269(2) 0.28728(13) 0.0410(6) Uani 1 8 f d . . .
N4 N 0.10448(10) 0.4503(2) 0.22079(16) 0.0507(6) Uani 1 8 f d . . .
N5 N 0.13382(13) 0.5197(3) 0.0164(2) 0.0639(9) Uani 1 8 f d . . .
HN5 H 0.1334 0.4524 0.0106 0.077 Uiso 1 8 f calc R . .
N6 N 0.36773(9) 0.7262(2) 0.41988(15) 0.0482(6) Uani 1 8 f d . . .
HN6 H 0.3462 0.7780 0.3978 0.058 Uiso 1 8 f calc R . .
O1 O 0.16147(10) 0.5909(2) 0.18406(13) 0.0602(6) Uani 1 8 f d . . .
O2 O 0.16953(12) 0.4306(2) 0.15606(16) 0.0695(7) Uani 1 8 f d . . .
O3 O 0.26557(9) 0.6571(2) 0.34440(15) 0.0626(6) Uani 1 8 f d . . .
O4 O 0.28958(12) 0.4917(2) 0.36557(18) 0.0633(7) Uani 1 8 f d . . .
O5W O 0.23633(11) 0.8616(2) 0.30100(15) 0.0710(7) Uani 1 8 f d . . .
H5WA H 0.2614 0.8976 0.3116 0.107 Uiso 1 8 f d R . .
H5WB H 0.2425 0.7976 0.3153 0.107 Uiso 1 8 f d R . .
O6W O 0.34418(10) 0.3535(2) 0.34938(14) 0.0601(6) Uani 1 8 f d . . .
H6WA H 0.3183 0.3437 0.3039 0.090 Uiso 1 8 f d R . .
H6WB H 0.3314 0.3986 0.3593 0.090 Uiso 1 8 f d R . .
O7W O 0.0000 0.9986(9) 0.2500 0.431(17) Uani 1 4 e d SD . .
H7WB H -0.0114 0.9782 0.2082 0.646 Uiso 1 8 f d RD . .
O8WA O 0.0209(4) 0.7294(14) 0.3116(9) 0.295(8) Uani 0.50 8 f d PD A -1
H8WA H 0.0378 0.7436 0.3566 0.442 Uiso 0.50 8 f d PRD A -1
H8WB H 0.0115 0.6817 0.2802 0.442 Uiso 0.50 8 f d PR A -1
O8WB O 0.0158(4) 0.8590(13) 0.3050(9) 0.295(8) Uani 0.50 8 f d PD B -2
H8WD H 0.0043 0.8268 0.2659 0.442 Uiso 0.50 8 f d PR B -2
H8WC H 0.0303 0.8254 0.3447 0.442 Uiso 0.50 8 f d PRD B -2
C1 C 0.13491(13) 0.7459(3) 0.2577(2) 0.0550(8) Uani 1 8 f d . . .
H1 H 0.1280 0.7407 0.2137 0.066 Uiso 1 8 f calc R . .
C2 C 0.11647(17) 0.8333(3) 0.2693(3) 0.0722(11) Uani 1 8 f d . . .
H2 H 0.0966 0.8842 0.2327 0.087 Uiso 1 8 f calc R . .
C3 C 0.12739(17) 0.8441(3) 0.3336(3) 0.0715(11) Uani 1 8 f d . . .
H3 H 0.1152 0.9025 0.3414 0.086 Uiso 1 8 f calc R . .
C4 C 0.15704(14) 0.7677(3) 0.3881(2) 0.0573(8) Uani 1 8 f d . . .
C5 C 0.17167(18) 0.7743(4) 0.4589(3) 0.0742(12) Uani 1 8 f d . . .
H5 H 0.1609 0.8320 0.4696 0.089 Uiso 1 8 f calc R . .
C6 C 0.20054(16) 0.6989(4) 0.5098(2) 0.0699(11) Uani 1 8 f d . . .
H6 H 0.2096 0.7057 0.5552 0.084 Uiso 1 8 f calc R . .
C7 C 0.21785(13) 0.6079(3) 0.49606(18) 0.0570(9) Uani 1 8 f d . . .
C8 C 0.24789(17) 0.5263(4) 0.5478(2) 0.0683(11) Uani 1 8 f d . . .
H8 H 0.2572 0.5296 0.5935 0.082 Uiso 1 8 f calc R . .
C9 C 0.26275(17) 0.4456(5) 0.5314(2) 0.0796(13) Uani 1 8 f d . . .
H9 H 0.2830 0.3923 0.5659 0.096 Uiso 1 8 f calc R . .
C10 C 0.24785(15) 0.4395(4) 0.4607(2) 0.0657(10) Uani 1 8 f d . . .
H10 H 0.2582 0.3815 0.4497 0.079 Uiso 1 8 f calc R . .
C11 C 0.20417(11) 0.5979(3) 0.42677(16) 0.0452(7) Uani 1 8 f d . . .
C12 C 0.17366(11) 0.6797(3) 0.37281(17) 0.0438(6) Uani 1 8 f d . . .
C13 C 0.14241(11) 0.5703(3) 0.07325(16) 0.0429(6) Uani 1 8 f d . . .
C14 C 0.13897(10) 0.6781(2) 0.06262(14) 0.0345(5) Uani 1 8 f d . . .
H14 H 0.1423 0.7286 0.0934 0.041 Uiso 1 8 f calc R . .
C15 C 0.12985(11) 0.6989(3) -0.00033(17) 0.0484(7) Uani 1 8 f d . . .
C16 C 0.12527(16) 0.7962(4) -0.0320(2) 0.0686(10) Uani 1 8 f d . . .
H16 H 0.1287 0.8604 -0.0105 0.082 Uiso 1 8 f calc R . .
C17 C 0.1155(2) 0.7910(5) -0.0967(3) 0.0918(16) Uani 1 8 f d . . .
H17 H 0.1123 0.8538 -0.1193 0.110 Uiso 1 8 f calc R . .
C18 C 0.1101(2) 0.6966(6) -0.1293(3) 0.100(2) Uani 1 8 f d . . .
H18 H 0.1027 0.6978 -0.1737 0.120 Uiso 1 8 f calc R . .
C19 C 0.11529(16) 0.6015(5) -0.0987(2) 0.0792(14) Uani 1 8 f d . . .
H19 H 0.1121 0.5387 -0.1213 0.095 Uiso 1 8 f calc R . .
C20 C 0.12565(12) 0.6003(3) -0.03172(17) 0.0532(8) Uani 1 8 f d . . .
C21 C 0.23198(13) 0.2658(3) 0.3179(2) 0.0580(9) Uani 1 8 f d . . .
H21 H 0.2647 0.2970 0.3489 0.070 Uiso 1 8 f calc R . .
C22 C 0.22876(15) 0.1579(3) 0.3062(3) 0.0709(11) Uani 1 8 f d . . .
H22 H 0.2589 0.1186 0.3295 0.085 Uiso 1 8 f calc R . .
C23 C 0.18154(15) 0.1090(3) 0.2606(2) 0.0636(9) Uani 1 8 f d . . .
H23 H 0.1789 0.0367 0.2517 0.076 Uiso 1 8 f calc R . .
C24 C 0.13711(13) 0.1709(3) 0.22745(18) 0.0510(7) Uani 1 8 f d . . .
C25 C 0.08624(15) 0.1260(3) 0.1796(2) 0.0664(10) Uani 1 8 f d . . .
H25 H 0.0821 0.0536 0.1705 0.080 Uiso 1 8 f calc R . .
C26 C 0.04482(14) 0.1864(3) 0.1482(2) 0.0725(12) Uani 1 8 f d . . .
H26 H 0.0121 0.1555 0.1165 0.087 Uiso 1 8 f calc R . .
C27 C 0.04894(12) 0.2976(3) 0.1616(2) 0.0571(8) Uani 1 8 f d . . .
C28 C 0.00608(14) 0.3635(4) 0.1278(3) 0.0873(15) Uani 1 8 f d . . .
H28 H -0.0272 0.3352 0.0961 0.105 Uiso 1 8 f calc R . .
C29 C 0.01289(16) 0.4678(4) 0.1409(3) 0.0986(19) Uani 1 8 f d . . .
H29 H -0.0156 0.5123 0.1182 0.118 Uiso 1 8 f calc R . .
C30 C 0.06288(16) 0.5088(3) 0.1886(3) 0.0762(14) Uani 1 8 f d . . .
H30 H 0.0671 0.5810 0.1982 0.091 Uiso 1 8 f calc R . .
C31 C 0.09810(10) 0.3457(3) 0.20792(16) 0.0422(6) Uani 1 8 f d . . .
C32 C 0.14353(10) 0.2796(2) 0.24211(15) 0.0373(6) Uani 1 8 f d . . .
C33 C 0.35487(11) 0.6223(3) 0.41689(17) 0.0448(7) Uani 1 8 f d . . .
C34 C 0.39914(13) 0.5632(3) 0.45917(19) 0.0524(8) Uani 1 8 f d . . .
H34 H 0.4012 0.4905 0.4666 0.063 Uiso 1 8 f calc R . .
C35 C 0.44114(12) 0.6323(3) 0.48956(18) 0.0533(8) Uani 1 8 f d . . .
C36 C 0.49572(13) 0.6197(4) 0.5363(2) 0.0689(11) Uani 1 8 f d . . .
H36 H 0.5108 0.5535 0.5551 0.083 Uiso 1 8 f calc R . .
C37 C 0.52567(14) 0.7054(4) 0.5533(2) 0.0782(13) Uani 1 8 f d . . .
H37 H 0.5613 0.6969 0.5831 0.094 Uiso 1 8 f calc R . .
C38 C 0.50393(15) 0.8059(4) 0.5270(3) 0.0789(13) Uani 1 8 f d . . .
H38 H 0.5256 0.8631 0.5400 0.095 Uiso 1 8 f calc R . .
C39 C 0.45169(15) 0.8224(4) 0.4825(2) 0.0685(11) Uani 1 8 f d . . .
H39 H 0.4374 0.8895 0.4653 0.082 Uiso 1 8 f calc R . .
C40 C 0.42053(11) 0.7339(3) 0.46388(18) 0.0498(7) Uani 1 8 f d . . .
C41 C 0.29966(12) 0.5888(3) 0.37252(17) 0.0468(7) Uani 1 8 f d . . .
C42 C 0.15848(12) 0.5263(3) 0.14258(17) 0.0449(7) Uani 1 8 f d . . .
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
_geom_angle_publ_flag
O1 Cd1 N2 153.94(10) . . ?
O1 Cd1 N3 113.07(9) . . ?
N2 Cd1 N3 91.01(9) . . ?
O1 Cd1 N1 85.07(9) . . ?
N2 Cd1 N1 69.23(9) . . ?
N3 Cd1 N1 143.17(8) . . ?
O1 Cd1 O4 107.32(11) . . ?
N2 Cd1 O4 83.59(11) . . ?
N3 Cd1 O4 85.13(8) . . ?
N1 Cd1 O4 121.19(8) . . ?
O1 Cd1 N4 83.93(10) . . ?
N2 Cd1 N4 96.68(11) . . ?
N3 Cd1 N4 68.32(9) . . ?
N1 Cd1 N4 82.99(9) . . ?
O4 Cd1 N4 153.45(9) . . ?
O1 Cd1 O3 82.36(10) . . ?
N2 Cd1 O3 87.00(10) . . ?
N3 Cd1 O3 136.08(8) . . ?
N1 Cd1 O3 75.62(8) . . ?
O4 Cd1 O3 51.03(8) . . ?
N4 Cd1 O3 155.43(9) . . ?
C1 N1 C12 118.8(3) . . ?
C1 N1 Cd1 124.2(2) . . ?
C12 N1 Cd1 117.0(2) . . ?
C10 N2 C11 118.4(3) . . ?
C10 N2 Cd1 124.6(3) . . ?
C11 N2 Cd1 117.0(2) . . ?
C21 N3 C32 117.3(3) . . ?
C21 N3 Cd1 123.6(2) . . ?
C32 N3 Cd1 118.44(19) . . ?
C30 N4 C31 118.1(3) . . ?
C30 N4 Cd1 126.3(3) . . ?
C31 N4 Cd1 115.16(19) . . ?
C13 N5 C20 106.6(3) . . ?
C13 N5 HN5 126.7 . . ?
C20 N5 HN5 126.7 . . ?
C40 N6 C33 108.9(3) . . ?
C40 N6 HN6 125.5 . . ?
C33 N6 HN6 125.5 . . ?
C42 O1 Cd1 111.7(2) . . ?
C41 O3 Cd1 91.6(2) . . ?
C41 O4 Cd1 95.1(2) . . ?
H5WA O5W H5WB 117.2 . . ?
H6WA O6W H6WB 100.1 . . ?
H8WA O8WA H8WB 146.4 . . ?
H8WA O8WA H8WC 50.5 . . ?
H8WB O8WA H8WC 162.8 . . ?
H8WD O8WB H8WC 120.9 . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 117.9(3) . . ?
C3 C4 C5 123.4(4) . . ?
C12 C4 C5 118.7(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 117.4(4) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.0(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N2 C11 C7 122.3(3) . . ?
N2 C11 C12 118.8(3) . . ?
C7 C11 C12 118.9(3) . . ?
N1 C12 C4 121.6(3) . . ?
N1 C12 C11 117.9(3) . . ?
C4 C12 C11 120.5(3) . . ?
N5 C13 C14 109.9(3) . . ?
N5 C13 C42 129.6(3) . . ?
C14 C13 C42 120.2(3) . . ?
C15 C14 C13 109.1(3) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
C14 C15 C16 129.9(3) . . ?
C14 C15 C20 107.3(3) . . ?
C16 C15 C20 122.8(3) . . ?
C17 C16 C15 116.0(5) . . ?
C17 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
C16 C17 C18 122.6(5) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 122.2(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 118.6(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 117.8(4) . . ?
C19 C20 N5 135.2(4) . . ?
C15 C20 N5 107.0(3) . . ?
N3 C21 C22 123.5(3) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C32 C24 C23 118.3(3) . . ?
C32 C24 C25 119.9(3) . . ?
C23 C24 C25 121.8(3) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C31 117.1(4) . . ?
C28 C27 C26 123.3(3) . . ?
C31 C27 C26 119.5(3) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
N4 C30 C29 123.1(4) . . ?
N4 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N4 C31 C27 122.4(3) . . ?
N4 C31 C32 119.1(3) . . ?
C27 C31 C32 118.5(3) . . ?
N3 C32 C24 122.6(3) . . ?
N3 C32 C31 118.0(3) . . ?
C24 C32 C31 119.4(3) . . ?
C34 C33 N6 108.9(3) . . ?
C34 C33 C41 129.7(3) . . ?
N6 C33 C41 121.4(3) . . ?
C33 C34 C35 107.5(3) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
C40 C35 C34 107.2(3) . . ?
C40 C35 C36 118.1(4) . . ?
C34 C35 C36 134.7(4) . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 117.3(4) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 H39 121.4 . . ?
N6 C40 C35 107.4(3) . . ?
N6 C40 C39 130.1(3) . . ?
C35 C40 C39 122.4(3) . . ?
O3 C41 O4 122.2(3) . . ?
O3 C41 C33 119.2(3) . . ?
O4 C41 C33 118.7(3) . . ?
O2 C42 O1 125.2(3) . . ?
O2 C42 C13 118.7(3) . . ?
O1 C42 C13 116.0(3) . . ?
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
Cd1 O1 2.260(2) . ?
Cd1 N2 2.391(3) . ?
Cd1 N3 2.393(3) . ?
Cd1 N1 2.401(3) . ?
Cd1 O4 2.489(3) . ?
Cd1 N4 2.495(3) . ?
Cd1 O3 2.573(3) . ?
N1 C1 1.331(4) . ?
N1 C12 1.356(4) . ?
N2 C10 1.331(5) . ?
N2 C11 1.351(4) . ?
N3 C21 1.322(4) . ?
N3 C32 1.363(4) . ?
N4 C30 1.313(5) . ?
N4 C31 1.344(4) . ?
N5 C13 1.366(5) . ?
N5 C20 1.431(5) . ?
N5 HN5 0.8600 . ?
N6 C40 1.371(4) . ?
N6 C33 1.373(4) . ?
N6 HN6 0.8600 . ?
O1 C42 1.247(4) . ?
O2 C42 1.246(5) . ?
O3 C41 1.236(4) . ?
O4 C41 1.257(4) . ?
O5W H5WA 0.8504 . ?
O5W H5WB 0.8497 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8496 . ?
O7W H7WB 0.8500 . ?
O8WA H8WA 0.8501 . ?
O8WA H8WB 0.8500 . ?
O8WA H8WC 1.3710 . ?
O8WB H8WD 0.8501 . ?
O8WB H8WC 0.8500 . ?
C1 C2 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.409(5) . ?
C4 C5 1.440(6) . ?
C5 C6 1.339(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(6) . ?
C7 C11 1.421(4) . ?
C8 C9 1.317(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.433(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.437(5) . ?
C13 C14 1.377(4) . ?
C13 C42 1.488(4) . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(5) . ?
C15 C20 1.419(5) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(5) . ?
C23 H23 0.9300 . ?
C24 C32 1.400(5) . ?
C24 C25 1.429(5) . ?
C25 C26 1.325(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.429(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(5) . ?
C27 C31 1.405(4) . ?
C28 C29 1.341(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.453(4) . ?
C33 C34 1.364(5) . ?
C33 C41 1.496(4) . ?
C34 C35 1.409(5) . ?
C34 H34 0.9300 . ?
C35 C40 1.399(5) . ?
C35 C36 1.420(5) . ?
C36 C37 1.358(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(5) . ?
C39 H39 0.9300 . ?
