#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205256.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_7205256
loop_
_publ_author_name
'Yeşilel, Okan Z.'
'Erer, Hakan'
'Büyükgüngör, Orhan'
_publ_section_title
;
 Supramolecular architectures of cadmium(ii)-orotate complexes
 containing water clusters
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1339
_journal_paper_doi               10.1039/c0ce00308e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C11 H22 Cd N4 O6'
_chemical_formula_weight         418.73
_chemical_name_systematic
;
?
;
_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                 95.463(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6762(3)
_cell_length_b                   14.9236(5)
_cell_length_c                   10.2986(3)
_cell_measurement_reflns_used    43337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      1.36
_cell_volume                     1633.40(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28229
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0235
_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)+(0.0361P)²+0.7871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2966
_reflns_number_total             3225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00308E.TXT
_cod_data_source_block           okan29
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205256
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_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8498(2) 0.56916(14) 0.5428(2) 0.0324(4) Uani 1 1 d . . .
C2 C 0.8859(2) 0.46435(15) 0.7087(2) 0.0412(5) Uani 1 1 d . . .
C3 C 0.8505(2) 0.41460(15) 0.4824(2) 0.0388(5) Uani 1 1 d . . .
C4 C 0.8396(2) 0.50624(15) 0.4472(2) 0.0376(5) Uani 1 1 d . . .
H4 H 0.8256 0.5230 0.3600 0.045 Uiso 1 1 calc R . .
C5 C 0.8380(2) 0.66814(13) 0.5100(2) 0.0351(5) Uani 1 1 d . B .
C6 C 0.7233(4) 0.5698(2) 1.0351(3) 0.0734(9) Uani 1 1 d . . .
H6A H 0.7240 0.5670 1.1293 0.088 Uiso 1 1 calc R A 1
H6B H 0.7021 0.5105 1.0013 0.088 Uiso 1 1 calc R A 1
C7A C 0.6120(6) 0.6392(5) 0.9793(6) 0.0602(19) Uani 0.447(5) 1 d P B 1
H7A1 H 0.5302 0.6181 0.9998 0.072 Uiso 0.447(5) 1 calc PR B 1
H7A2 H 0.6265 0.6985 1.0162 0.072 Uiso 0.447(5) 1 calc PR B 1
C8A C 0.5402(10) 0.5783(9) 0.7699(10) 0.101(3) Uani 0.447(5) 1 d P B 1
H8A1 H 0.4589 0.5831 0.8040 0.121 Uiso 0.447(5) 1 calc PR B 1
H8A2 H 0.5727 0.5189 0.7917 0.121 Uiso 0.447(5) 1 calc PR B 1
C9A C 0.5205(10) 0.5854(8) 0.6262(10) 0.101(3) Uani 0.447(5) 1 d P B 1
H9A1 H 0.4634 0.5394 0.5927 0.152 Uiso 0.447(5) 1 calc PR B 1
H9A2 H 0.5996 0.5783 0.5901 0.152 Uiso 0.447(5) 1 calc PR B 1
H9A3 H 0.4858 0.6431 0.6025 0.152 Uiso 0.447(5) 1 calc PR B 1
C10A C 0.5537(12) 0.7367(9) 0.8064(17) 0.098(3) Uani 0.447(5) 1 d PD B 1
H10A H 0.6064 0.7801 0.8558 0.117 Uiso 0.447(5) 1 calc PR B 1
H10B H 0.5600 0.7499 0.7151 0.117 Uiso 0.447(5) 1 calc PR B 1
C11A C 0.4175(8) 0.7581(8) 0.8324(10) 0.098(3) Uani 0.447(5) 1 d P B 1
H11A H 0.3987 0.8193 0.8090 0.147 Uiso 0.447(5) 1 calc PR B 1
H11B H 0.4078 0.7494 0.9232 0.147 Uiso 0.447(5) 1 calc PR B 1
H11C H 0.3610 0.7191 0.7811 0.147 Uiso 0.447(5) 1 calc PR B 1
C7B C 0.6440(6) 0.5530(4) 0.9197(6) 0.0661(16) Uani 0.553(5) 1 d P B 2
H7B1 H 0.5641 0.5299 0.9426 0.079 Uiso 0.553(5) 1 calc PR B 2
H7B2 H 0.6822 0.5075 0.8690 0.079 Uiso 0.553(5) 1 calc PR B 2
C8B C 0.5762(6) 0.6012(6) 0.7005(9) 0.0870(17) Uani 0.553(5) 1 d P B 2
H8B1 H 0.5792 0.6478 0.6352 0.104 Uiso 0.553(5) 1 calc PR B 2
H8B2 H 0.6341 0.5543 0.6801 0.104 Uiso 0.553(5) 1 calc PR B 2
C9B C 0.4436(6) 0.5626(6) 0.6919(7) 0.0870(17) Uani 0.553(5) 1 d P B 2
H9B1 H 0.4214 0.5398 0.6056 0.130 Uiso 0.553(5) 1 calc PR B 2
H9B2 H 0.3853 0.6088 0.7107 0.130 Uiso 0.553(5) 1 calc PR B 2
H9B3 H 0.4404 0.5150 0.7541 0.130 Uiso 0.553(5) 1 calc PR B 2
C10B C 0.5573(6) 0.7005(5) 0.8897(7) 0.0686(17) Uani 0.553(5) 1 d P B 2
H10C H 0.6041 0.7188 0.9708 0.082 Uiso 0.553(5) 1 calc PR B 2
H10D H 0.4777 0.6756 0.9103 0.082 Uiso 0.553(5) 1 calc PR B 2
C11B C 0.5336(9) 0.7808(7) 0.8026(9) 0.084(2) Uani 0.553(5) 1 d P B 2
H11D H 0.4877 0.8251 0.8463 0.127 Uiso 0.553(5) 1 calc PR B 2
H11E H 0.4854 0.7630 0.7234 0.127 Uiso 0.553(5) 1 calc PR B 2
H11F H 0.6124 0.8055 0.7825 0.127 Uiso 0.553(5) 1 calc PR B 2
N1 N 0.87043(19) 0.55065(12) 0.67189(18) 0.0379(4) Uani 1 1 d . . .
N2 N 0.87362(19) 0.39920(12) 0.61392(18) 0.0389(4) Uani 1 1 d . . .
H2 H 0.8810 0.3443 0.6391 0.047 Uiso 1 1 calc R . .
N3 N 0.8487(3) 0.59160(17) 1.0038(2) 0.0628(6) Uani 1 1 d . . .
H3A H 0.8928 0.5407 0.9975 0.075 Uiso 1 1 calc R . .
H3B H 0.8876 0.6245 1.0688 0.075 Uiso 1 1 calc R . .
N4 N 0.6201(3) 0.6403(2) 0.8338(3) 0.0696(8) Uani 1 1 d D . .
O1 O 0.82751(18) 0.72200(11) 0.60179(16) 0.0469(4) Uani 1 1 d . . .
O2 O 0.83855(18) 0.68863(11) 0.39227(16) 0.0440(4) Uani 1 1 d . . .
O3 O 0.9092(2) 0.44135(12) 0.82447(17) 0.0642(6) Uani 1 1 d . . .
O4 O 0.8409(2) 0.34964(12) 0.40623(18) 0.0564(5) Uani 1 1 d . . .
O5 O 1.06652(19) 0.70161(14) 0.81954(19) 0.0520(4) Uani 1 1 d D . .
H5A H 1.113(3) 0.678(2) 0.883(2) 0.078 Uiso 1 1 d D . .
H5B H 1.089(3) 0.679(2) 0.751(2) 0.078 Uiso 1 1 d D . .
O6 O 1.2243(3) 0.67393(14) 1.0378(2) 0.0730(7) Uani 1 1 d D . .
H6C H 1.210(4) 0.7271(14) 1.062(4) 0.109 Uiso 1 1 d D . .
H6D H 1.182(4) 0.637(2) 1.080(4) 0.109 Uiso 1 1 d D . .
Cd1 Cd 0.846734(17) 0.668968(10) 0.813927(15) 0.04008(9) Uani 1 1 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
N1 C1 C4 124.4(2) . . ?
N1 C1 C5 114.79(18) . . ?
C4 C1 C5 120.8(2) . . ?
O3 C2 N1 122.8(2) . . ?
O3 C2 N2 118.8(2) . . ?
N1 C2 N2 118.4(2) . . ?
O4 C3 N2 119.2(2) . . ?
O4 C3 C4 126.1(2) . . ?
N2 C3 C4 114.66(19) . . ?
C1 C4 C3 118.8(2) . . ?
C1 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O2 C5 O1 125.67(19) . . ?
O2 C5 C1 116.48(19) . . ?
O1 C5 C1 117.84(19) . . ?
C7B C6 N3 110.2(3) . . ?
C7B C6 C7A 57.4(4) . . ?
N3 C6 C7A 115.9(3) . . ?
C7B C6 H6A 141.2 . . ?
N3 C6 H6A 108.3 . . ?
C7A C6 H6A 108.3 . . ?
C7B C6 H6B 55.7 . . ?
N3 C6 H6B 108.3 . . ?
C7A C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N4 C7A C6 104.3(4) . . ?
N4 C7A H7A1 110.9 . . ?
C6 C7A H7A1 110.9 . . ?
N4 C7A H7A2 110.9 . . ?
C6 C7A H7A2 110.9 . . ?
H7A1 C7A H7A2 108.9 . . ?
N4 C8A C9A 116.9(10) . . ?
N4 C8A H8A1 108.1 . . ?
C9A C8A H8A1 108.1 . . ?
N4 C8A H8A2 108.1 . . ?
C9A C8A H8A2 108.1 . . ?
H8A1 C8A H8A2 107.3 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A N4 124.1(11) . . ?
C11A C10A H10A 106.3 . . ?
N4 C10A H10A 106.3 . . ?
C11A C10A H10B 106.3 . . ?
N4 C10A H10B 106.3 . . ?
H10A C10A H10B 106.4 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6 C7B N4 112.1(4) . . ?
C6 C7B H7B1 109.2 . . ?
N4 C7B H7B1 109.2 . . ?
C6 C7B H7B2 109.2 . . ?
N4 C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
C9B C8B N4 113.7(6) . . ?
C9B C8B H8B1 108.8 . . ?
N4 C8B H8B1 108.8 . . ?
C9B C8B H8B2 108.8 . . ?
N4 C8B H8B2 108.8 . . ?
H8B1 C8B H8B2 107.7 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
N4 C10B C11B 110.8(6) . . ?
N4 C10B H10C 109.5 . . ?
C11B C10B H10C 109.5 . . ?
N4 C10B H10D 109.5 . . ?
C11B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C2 N1 C1 118.32(18) . . ?
C2 N1 Cd1 124.56(14) . . ?
C1 N1 Cd1 116.47(14) . . ?
C3 N2 C2 125.29(19) . . ?
C3 N2 H2 117.4 . . ?
C2 N2 H2 117.4 . . ?
C6 N3 Cd1 112.0(2) . . ?
C6 N3 H3A 109.2 . . ?
Cd1 N3 H3A 109.2 . . ?
C6 N3 H3B 109.2 . . ?
Cd1 N3 H3B 109.2 . . ?
H3A N3 H3B 107.9 . . ?
C10B N4 C8A 110.9(6) . . ?
C10B N4 C7A 58.9(4) . . ?
C8A N4 C7A 112.0(6) . . ?
C10B N4 C8B 122.7(5) . . ?
C8A N4 C8B 36.1(5) . . ?
C7A N4 C8B 148.1(5) . . ?
C10B N4 C7B 112.8(4) . . ?
C8A N4 C7B 77.0(6) . . ?
C7A N4 C7B 57.1(4) . . ?
C8B N4 C7B 102.0(5) . . ?
C10B N4 C10A 38.7(6) . . ?
C8A N4 C10A 105.8(8) . . ?
C7A N4 C10A 96.8(7) . . ?
C8B N4 C10A 95.2(7) . . ?
C7B N4 C10A 151.1(7) . . ?
C10B N4 Cd1 117.9(4) . . ?
C8A N4 Cd1 129.6(5) . . ?
C7A N4 Cd1 103.4(3) . . ?
C8B N4 Cd1 102.1(3) . . ?
C7B N4 Cd1 94.7(2) . . ?
C10A N4 Cd1 104.3(5) . . ?
C5 O1 Cd1 119.10(14) . . ?
C5 O2 Cd1 125.11(14) . 4_575 ?
Cd1 O5 H5A 115(3) . . ?
Cd1 O5 H5B 105(3) . . ?
H5A O5 H5B 107(3) . . ?
H6C O6 H6D 109(3) . . ?
N3 Cd1 O2 99.61(8) . 4_576 y
N3 Cd1 O1 168.57(8) . . y
O2 Cd1 O1 90.71(6) 4_576 . y
N3 Cd1 N1 99.40(8) . . y
O2 Cd1 N1 160.52(6) 4_576 . y
O1 Cd1 N1 70.76(6) . . y
N3 Cd1 O5 98.88(9) . . y
O2 Cd1 O5 82.65(7) 4_576 . y
O1 Cd1 O5 87.24(7) . . y
N1 Cd1 O5 90.26(7) . . y
N3 Cd1 N4 76.72(10) . . y
O2 Cd1 N4 93.50(9) 4_576 . y
O1 Cd1 N4 97.89(8) . . y
N1 Cd1 N4 94.95(9) . . y
O5 Cd1 N4 173.65(7) . . y
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
C1 N1 1.355(3) . ?
C1 C4 1.358(3) . ?
C1 C5 1.518(3) . ?
C2 O3 1.243(3) . ?
C2 N1 1.348(3) . ?
C2 N2 1.375(3) . ?
C3 O4 1.245(3) . ?
C3 N2 1.372(3) . ?
C3 C4 1.417(3) . ?
C4 H4 0.9300 . ?
C5 O2 1.251(3) . ?
C5 O1 1.254(3) . ?
C6 C7B 1.414(7) . ?
C6 N3 1.444(4) . ?
C6 C7A 1.638(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7A N4 1.509(7) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A N4 1.382(9) . ?
C8A C9A 1.478(15) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C11A 1.537(15) . ?
C10A N4 1.616(12) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C7B N4 1.582(6) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.523(9) . ?
C8B N4 1.524(9) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B N4 1.289(7) . ?
C10B C11B 1.503(11) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
N1 Cd1 2.3220(18) . ?
N2 H2 0.8600 . ?
N3 Cd1 2.269(2) . y
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 Cd1 2.485(3) . y
O1 Cd1 2.3143(16) . y
O2 Cd1 2.2778(16) 4_575 y
O5 Cd1 2.392(2) . y
O5 H5A 0.855(18) . ?
O5 H5B 0.843(18) . ?
O6 H6C 0.852(19) . ?
O6 H6D 0.851(19) . ?
Cd1 O2 2.2778(16) 4_576 y
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
N2 H2 O5 0.86 2.23 3.081(3) 168.4 2_746
N3 H3A O3 0.90 2.34 3.014(3) 132.0 .
N3 H3B O1 0.90 2.41 2.975(3) 120.9 4_576
N3 H3B O3 0.90 2.53 3.030(4) 115.2 3_767
O5 H5A O6 0.855(18) 1.90(2) 2.709(3) 158(3) .
O5 H5B O4 0.843(18) 1.89(2) 2.721(3) 168(4) 3_766
O6 H6C O4 0.852(19) 1.94(2) 2.788(3) 171(5) 2_756
O6 H6D O3 0.851(19) 1.868(19) 2.718(3) 178(4) 3_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C4 C3 0.2(4) . . . . ?
C5 C1 C4 C3 -179.7(2) . . . . ?
O4 C3 C4 C1 178.6(2) . . . . ?
N2 C3 C4 C1 -1.3(3) . . . . ?
N1 C1 C5 O2 169.3(2) . . . . ?
C4 C1 C5 O2 -10.9(3) . . . . ?
N1 C1 C5 O1 -11.4(3) . . . . ?
C4 C1 C5 O1 168.5(2) . . . . ?
C7B C6 C7A N4 -41.3(4) . . . . ?
N3 C6 C7A N4 57.1(5) . . . . ?
N3 C6 C7B N4 -67.3(5) . . . . ?
C7A C6 C7B N4 41.2(4) . . . . ?
O3 C2 N1 C1 177.6(3) . . . . ?
N2 C2 N1 C1 -3.2(3) . . . . ?
O3 C2 N1 Cd1 -12.0(4) . . . . ?
N2 C2 N1 Cd1 167.17(16) . . . . ?
C4 C1 N1 C2 2.2(4) . . . . ?
C5 C1 N1 C2 -178.0(2) . . . . ?
C4 C1 N1 Cd1 -169.00(18) . . . . ?
C5 C1 N1 Cd1 10.9(2) . . . . ?
O4 C3 N2 C2 -179.7(2) . . . . ?
C4 C3 N2 C2 0.1(3) . . . . ?
O3 C2 N2 C3 -178.6(2) . . . . ?
N1 C2 N2 C3 2.2(4) . . . . ?
C7B C6 N3 Cd1 34.3(4) . . . . ?
C7A C6 N3 Cd1 -28.4(4) . . . . ?
C11B C10B N4 C8A -94.0(8) . . . . ?
C11B C10B N4 C7A 162.2(8) . . . . ?
C11B C10B N4 C8B -55.5(8) . . . . ?
C11B C10B N4 C7B -178.2(5) . . . . ?
C11B C10B N4 C10A -4.6(11) . . . . ?
C11B C10B N4 Cd1 73.0(7) . . . . ?
C9A C8A N4 C10B 104.3(10) . . . . ?
C9A C8A N4 C7A 168.0(9) . . . . ?
C9A C8A N4 C8B -13.1(8) . . . . ?
C9A C8A N4 C7B -146.0(11) . . . . ?
C9A C8A N4 C10A 63.8(12) . . . . ?
C9A C8A N4 Cd1 -60.7(13) . . . . ?
C6 C7A N4 C10B -165.3(6) . . . . ?
C6 C7A N4 C8A 92.9(7) . . . . ?
C6 C7A N4 C8B 91.7(10) . . . . ?
C6 C7A N4 C7B 36.3(4) . . . . ?
C6 C7A N4 C10A -157.0(6) . . . . ?
C6 C7A N4 Cd1 -50.6(4) . . . . ?
C9B C8B N4 C10B -54.5(9) . . . . ?
C9B C8B N4 C8A 26.1(11) . . . . ?
C9B C8B N4 C7A 28.0(14) . . . . ?
C9B C8B N4 C7B 72.9(7) . . . . ?
C9B C8B N4 C10A -83.7(9) . . . . ?
C9B C8B N4 Cd1 170.5(6) . . . . ?
C6 C7B N4 C10B -65.8(6) . . . . ?
C6 C7B N4 C8A -173.2(6) . . . . ?
C6 C7B N4 C7A -45.8(5) . . . . ?
C6 C7B N4 C8B 160.6(5) . . . . ?
C6 C7B N4 C10A -74.0(13) . . . . ?
C6 C7B N4 Cd1 57.1(4) . . . . ?
C11A C10A N4 C10B -51.1(12) . . . . ?
C11A C10A N4 C8A 52.8(15) . . . . ?
C11A C10A N4 C7A -62.4(13) . . . . ?
C11A C10A N4 C8B 87.9(13) . . . . ?
C11A C10A N4 C7B -39(2) . . . . ?
C11A C10A N4 Cd1 -168.1(11) . . . . ?
O2 C5 O1 Cd1 -174.67(18) . . . . ?
C1 C5 O1 Cd1 6.1(3) . . . . ?
O1 C5 O2 Cd1 8.6(4) . . . 4_575 ?
C1 C5 O2 Cd1 -172.10(14) . . . 4_575 ?
C6 N3 Cd1 O2 90.0(2) . . . 4_576 ?
C6 N3 Cd1 O1 -64.2(5) . . . . ?
C6 N3 Cd1 N1 -94.2(2) . . . . ?
C6 N3 Cd1 O5 174.0(2) . . . . ?
C6 N3 Cd1 N4 -1.3(2) . . . . ?
C5 O1 Cd1 N3 -31.8(5) . . . . ?
C5 O1 Cd1 O2 173.53(18) . . . 4_576 ?
C5 O1 Cd1 N1 -0.32(17) . . . . ?
C5 O1 Cd1 O5 90.92(18) . . . . ?
C5 O1 Cd1 N4 -92.84(19) . . . . ?
C2 N1 Cd1 N3 -2.7(2) . . . . ?
C1 N1 Cd1 N3 167.90(17) . . . . ?
C2 N1 Cd1 O2 164.6(2) . . . 4_576 ?
C1 N1 Cd1 O2 -24.8(3) . . . 4_576 ?
C2 N1 Cd1 O1 -176.6(2) . . . . ?
C1 N1 Cd1 O1 -6.07(16) . . . . ?
C2 N1 Cd1 O5 96.4(2) . . . . ?
C1 N1 Cd1 O5 -93.05(17) . . . . ?
C2 N1 Cd1 N4 -80.0(2) . . . . ?
C1 N1 Cd1 N4 90.58(17) . . . . ?
C10B N4 Cd1 N3 92.7(4) . . . . ?
C8A N4 Cd1 N3 -103.2(8) . . . . ?
C7A N4 Cd1 N3 31.0(3) . . . . ?
C8B N4 Cd1 N3 -129.6(4) . . . . ?
C7B N4 Cd1 N3 -26.2(3) . . . . ?
C10A N4 Cd1 N3 131.7(7) . . . . ?
C10B N4 Cd1 O2 -6.4(4) . . . 4_576 ?
C8A N4 Cd1 O2 157.7(8) . . . 4_576 ?
C7A N4 Cd1 O2 -68.0(3) . . . 4_576 ?
C8B N4 Cd1 O2 131.3(4) . . . 4_576 ?
C7B N4 Cd1 O2 -125.3(3) . . . 4_576 ?
C10A N4 Cd1 O2 32.7(6) . . . 4_576 ?
C10B N4 Cd1 O1 -97.6(4) . . . . ?
C8A N4 Cd1 O1 66.5(8) . . . . ?
C7A N4 Cd1 O1 -159.2(3) . . . . ?
C8B N4 Cd1 O1 40.1(4) . . . . ?
C7B N4 Cd1 O1 143.5(3) . . . . ?
C10A N4 Cd1 O1 -58.5(6) . . . . ?
C10B N4 Cd1 N1 -168.8(4) . . . . ?
C8A N4 Cd1 N1 -4.7(8) . . . . ?
C7A N4 Cd1 N1 129.5(3) . . . . ?
C8B N4 Cd1 N1 -31.1(4) . . . . ?
C7B N4 Cd1 N1 72.3(3) . . . . ?
C10A N4 Cd1 N1 -129.8(6) . . . . ?
C10B N4 Cd1 O5 46.1(10) . . . . ?
C8A N4 Cd1 O5 -149.8(10) . . . . ?
C7A N4 Cd1 O5 -15.6(10) . . . . ?
C8B N4 Cd1 O5 -176.2(8) . . . . ?
C7B N4 Cd1 O5 -72.8(9) . . . . ?
C10A N4 Cd1 O5 85.1(10) . . . . ?
