#------------------------------------------------------------------------------
#$Date: 2019-10-31 04:34:49 +0200 (Thu, 31 Oct 2019) $
#$Revision: 220578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234881.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_7234881
loop_
_publ_author_name
'Kumar, Girijesh'
'Rani, Pooja'
'Sharma, Anjali'
'Husain, Ahmad'
'Kumar, Gulshan'
'Kaur, Harpreet'
'Bhasin, K.k'
_publ_section_title
;
 Selective recognition of Fe3+ and CrO42- ions using Zn(II) metallacycle
 and Cd(II) coordination polymer and their heterogeneous catalytic
 application
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01357A
_journal_year                    2019
_chemical_formula_moiety         'C42 H42 Cd N10 O6, N2 O6'
_chemical_formula_sum            'C42 H42 Cd N12 O12'
_chemical_formula_weight         1019.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5948)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1917(3)
_cell_length_b                   18.4359(5)
_cell_length_c                   11.7353(3)
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8780
_cell_measurement_theta_min      3.3470
_cell_volume                     2193.81(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -14.00   0.50   16.27    --   -9.79 -54.00 -52.00   58
  2  ω     13.00  50.00   0.50   16.27    --   -9.79  54.00  91.00   74
  3  ω      9.00  34.00   0.50   16.27    --   10.07  54.00  91.00   50
  4  ω    -37.00 -12.00   0.50   16.27    --   10.07 -54.00 -52.00   50
  5  ω    -22.00  61.00   0.50   16.27    --   -9.79  19.00   0.00  166
  6  ω     -8.00  73.00   0.50   16.27    --   10.07  57.00 -90.00  162
  7  ω     -6.00  50.00   0.50   16.27    --   10.07  57.00 120.00  112
  8  ω      3.00  52.00   0.50   16.27    --   10.07-125.00  90.00   98
  9  ω      4.00  58.00   0.50   16.27    --   10.07-125.00 -30.00  108
 10  ω    -53.00   5.00   0.50   16.27    --   10.07 -19.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202299000
_diffrn_orient_matrix_UB_12      -0.0234479000
_diffrn_orient_matrix_UB_13      0.0428711000
_diffrn_orient_matrix_UB_21      0.0668157000
_diffrn_orient_matrix_UB_22      -0.0088389000
_diffrn_orient_matrix_UB_23      0.0170216000
_diffrn_orient_matrix_UB_31      0.0039829000
_diffrn_orient_matrix_UB_32      0.0291982000
_diffrn_orient_matrix_UB_33      0.0395617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20048
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2684
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01357a2.cif
_cod_data_source_block           2
_cod_database_code               7234881
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cd C H N O '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.000000 0.500000 0.000000 0.04434(15) Uani 1 2 d S . P
O1 O -0.0372(2) 0.64450(15) 0.4055(2) 0.0795(9) Uani 1 1 d . . .
O2 O 0.5441(2) 0.76462(14) 0.2077(2) 0.0721(8) Uani 1 1 d . . .
O3 O 1.1919(2) 0.56783(13) -0.0104(2) 0.0652(7) Uani 1 1 d . . .
N1 N -0.0683(3) 0.54177(14) 0.8140(2) 0.0460(7) Uani 1 1 d . . .
N2 N 0.0786(3) 0.58817(16) 0.5538(2) 0.0449(8) Uani 1 1 d . . .
H2 H 0.156(3) 0.5804(17) 0.584(3) 0.055(12) Uiso 1 1 d . . .
N3 N 0.6411(3) 0.65561(17) 0.2421(2) 0.0484(8) Uani 1 1 d . . .
H3 H 0.625(3) 0.6117(18) 0.262(3) 0.053(11) Uiso 1 1 d . . .
N4 N 0.9044(3) 0.60336(15) 0.0719(2) 0.0475(7) Uani 1 1 d . . .
N5 N 1.3652(3) 0.63966(18) -0.0283(2) 0.0509(8) Uani 1 1 d . . .
C1 C -0.1964(3) 0.55182(18) 0.7804(3) 0.0537(10) Uani 1 1 d . . .
H1 H -0.257236 0.543562 0.832953 0.064 Uiso 1 1 calc R U .
C2 C -0.2413(3) 0.57355(19) 0.6731(3) 0.0580(10) Uani 1 1 d . . .
H2A H -0.331181 0.580560 0.653925 0.070 Uiso 1 1 calc R U .
C3 C -0.1544(3) 0.58527(18) 0.5923(3) 0.0519(10) Uani 1 1 d . . .
H3A H -0.184436 0.598695 0.517836 0.062 Uiso 1 1 calc R U .
C4 C -0.0214(3) 0.57651(17) 0.6251(3) 0.0397(8) Uani 1 1 d . . .
C5 C 0.0159(3) 0.55449(17) 0.7358(3) 0.0458(9) Uani 1 1 d . . .
H5 H 0.105408 0.548057 0.757660 0.055 Uiso 1 1 calc R U .
C6 C 0.0677(4) 0.62386(19) 0.4521(3) 0.0492(9) Uani 1 1 d . . .
C7 C 0.1937(3) 0.63934(19) 0.4011(3) 0.0448(9) Uani 1 1 d . . .
C8 C 0.1947(3) 0.6965(2) 0.3251(3) 0.0603(11) Uani 1 1 d . . .
H8 H 0.117228 0.722308 0.305865 0.072 Uiso 1 1 calc R U .
C9 C 0.3067(4) 0.7164(2) 0.2774(3) 0.0557(10) Uani 1 1 d . . .
H9 H 0.304549 0.755751 0.227766 0.067 Uiso 1 1 calc R U .
C10 C 0.4233(3) 0.67800(18) 0.3028(3) 0.0442(8) Uani 1 1 d . . .
C11 C 0.4233(3) 0.61945(18) 0.3762(3) 0.0451(9) Uani 1 1 d . . .
H11 H 0.499570 0.592076 0.392008 0.054 Uiso 1 1 calc R U .
C12 C 0.3107(3) 0.60118(17) 0.4265(3) 0.0445(9) Uani 1 1 d . . .
H12 H 0.313318 0.562798 0.478111 0.053 Uiso 1 1 calc R U .
C13 C 0.5397(3) 0.7044(2) 0.2476(3) 0.0482(9) Uani 1 1 d . . .
C14 C 0.7489(3) 0.66471(18) 0.1777(3) 0.0395(8) Uani 1 1 d . . .
C15 C 0.7996(3) 0.73051(19) 0.1497(3) 0.0479(9) Uani 1 1 d . . .
H15 H 0.765349 0.773467 0.175864 0.057 Uiso 1 1 calc R U .
C16 C 0.9016(3) 0.7316(2) 0.0823(3) 0.0572(10) Uani 1 1 d . . .
H16 H 0.937256 0.775650 0.062101 0.069 Uiso 1 1 calc R U .
C17 C 0.9508(3) 0.6684(2) 0.0449(3) 0.0602(11) Uani 1 1 d . . .
H17 H 1.019598 0.670464 -0.001407 0.072 Uiso 1 1 calc R U .
C18 C 0.8060(3) 0.60282(18) 0.1377(3) 0.0420(8) Uani 1 1 d . . .
H18 H 0.773343 0.558098 0.158198 0.050 Uiso 1 1 calc R U .
C19 C 1.3106(4) 0.5779(2) -0.0050(3) 0.0577(11) Uani 1 1 d . . .
H19 H 1.379(4) 0.540(2) 0.019(3) 0.086(13) Uiso 1 1 d . . .
C20 C 1.2860(4) 0.7027(2) -0.0597(4) 0.0955(15) Uani 1 1 d . . .
H20A H 1.216766 0.689740 -0.117623 0.143 Uiso 1 1 calc R U .
H20B H 1.340304 0.739547 -0.088706 0.143 Uiso 1 1 calc R U .
H20C H 1.248279 0.720786 0.006476 0.143 Uiso 1 1 calc R U .
C21 C 1.5067(3) 0.6481(3) -0.0350(4) 0.0878(14) Uani 1 1 d . . .
H21A H 1.552606 0.607406 0.001268 0.132 Uiso 1 1 calc R U .
H21B H 1.536613 0.691956 0.003275 0.132 Uiso 1 1 calc R U .
H21C H 1.523887 0.650360 -0.113828 0.132 Uiso 1 1 calc R U .
O4 O 0.5286(3) 0.49324(13) 0.2042(2) 0.0681(8) Uani 1 1 d . . .
O5 O 0.6073(4) 0.39965(17) 0.2972(2) 0.1075(12) Uani 1 1 d . . .
O6 O 0.6858(2) 0.50441(13) 0.3387(2) 0.0615(7) Uani 1 1 d . . .
N6 N 0.6062(3) 0.4653(2) 0.2795(3) 0.0521(8) 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'
Cd Cd -0.8075 1.2024 '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'
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
O3 Cd1 O3 180.0 . 3_765
O3 Cd1 N1 86.99(9) 3_765 3_666
O3 Cd1 N1 93.01(9) 3_765 1_654
O3 Cd1 N1 93.01(9) . 3_666
O3 Cd1 N1 86.99(9) . 1_654
O3 Cd1 N4 87.93(9) . .
O3 Cd1 N4 87.93(9) 3_765 3_765
O3 Cd1 N4 92.07(9) 3_765 .
O3 Cd1 N4 92.07(9) . 3_765
N1 Cd1 N1 180.00(12) 1_654 3_666
N4 Cd1 N1 88.45(9) . 1_654
N4 Cd1 N1 88.45(9) 3_765 3_666
N4 Cd1 N1 91.55(9) . 3_666
N4 Cd1 N1 91.55(9) 3_765 1_654
N4 Cd1 N4 180.0 . 3_765
C19 O3 Cd1 155.6(3) . .
C1 N1 Cd1 120.5(2) . 1_456
C1 N1 C5 116.6(3) . .
C5 N1 Cd1 122.9(2) . 1_456
C4 N2 H2 116(2) . .
C6 N2 H2 116(2) . .
C6 N2 C4 126.9(3) . .
C13 N3 H3 116(2) . .
C13 N3 C14 125.4(3) . .
C14 N3 H3 116(2) . .
C17 N4 Cd1 118.4(2) . .
C18 N4 Cd1 124.9(2) . .
C18 N4 C17 116.7(3) . .
C19 N5 C20 121.0(3) . .
C19 N5 C21 123.2(3) . .
C20 N5 C21 115.6(3) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.8(3) . .
C2 C1 H1 118.6 . .
C1 C2 H2A 119.8 . .
C1 C2 C3 120.3(3) . .
C3 C2 H2A 119.8 . .
C2 C3 H3A 121.0 . .
C2 C3 C4 118.1(3) . .
C4 C3 H3A 121.0 . .
C3 C4 N2 124.7(3) . .
C5 C4 N2 117.5(3) . .
C5 C4 C3 117.9(3) . .
N1 C5 C4 124.2(3) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
O1 C6 N2 122.6(3) . .
O1 C6 C7 120.8(3) . .
N2 C6 C7 116.5(3) . .
C8 C7 C6 117.8(3) . .
C8 C7 C12 117.6(3) . .
C12 C7 C6 124.7(3) . .
C7 C8 H8 119.1 . .
C9 C8 C7 121.9(3) . .
C9 C8 H8 119.1 . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.4(3) . .
C10 C9 H9 119.8 . .
C9 C10 C13 116.3(3) . .
C11 C10 C9 118.5(3) . .
C11 C10 C13 125.2(3) . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(3) . .
C12 C11 H11 119.7 . .
C7 C12 H12 119.5 . .
C11 C12 C7 121.0(3) . .
C11 C12 H12 119.5 . .
O2 C13 N3 121.7(3) . .
O2 C13 C10 122.1(3) . .
N3 C13 C10 116.2(3) . .
C15 C14 N3 124.7(3) . .
C15 C14 C18 117.8(3) . .
C18 C14 N3 117.6(3) . .
C14 C15 H15 120.7 . .
C16 C15 C14 118.6(3) . .
C16 C15 H15 120.7 . .
C15 C16 H16 120.0 . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 120.0 . .
N4 C17 C16 122.8(3) . .
N4 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
N4 C18 C14 124.1(3) . .
N4 C18 H18 118.0 . .
C14 C18 H18 118.0 . .
O3 C19 N5 124.3(4) . .
O3 C19 H19 124(2) . .
N5 C19 H19 112(2) . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 N6 O6 119.4(3) . .
O5 N6 O4 121.7(4) . .
O5 N6 O6 118.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.335(2) .
Cd1 O3 2.335(2) 3_765
Cd1 N1 2.353(3) 1_654
Cd1 N1 2.353(3) 3_666
Cd1 N4 2.336(3) .
Cd1 N4 2.336(3) 3_765
O1 C6 1.212(4) .
O2 C13 1.208(4) .
O3 C19 1.219(4) .
N1 C1 1.338(4) .
N1 C5 1.338(4) .
N2 H2 0.84(3) .
N2 C4 1.399(4) .
N2 C6 1.358(4) .
N3 H3 0.86(3) .
N3 C13 1.376(4) .
N3 C14 1.404(4) .
N4 C17 1.339(4) .
N4 C18 1.326(3) .
N5 C19 1.308(4) .
N5 C20 1.442(4) .
N5 C21 1.460(4) .
C1 H1 0.9300 .
C1 C2 1.357(4) .
C2 H2A 0.9300 .
C2 C3 1.378(5) .
C3 H3A 0.9300 .
C3 C4 1.381(4) .
C4 C5 1.377(4) .
C5 H5 0.9300 .
C6 C7 1.497(4) .
C7 C8 1.381(4) .
C7 C12 1.391(4) .
C8 H8 0.9300 .
C8 C9 1.370(4) .
C9 H9 0.9300 .
C9 C10 1.389(4) .
C10 C11 1.381(4) .
C10 C13 1.489(4) .
C11 H11 0.9300 .
C11 C12 1.383(4) .
C12 H12 0.9300 .
C14 C15 1.372(4) .
C14 C18 1.385(4) .
C15 H15 0.9300 .
C15 C16 1.368(4) .
C16 H16 0.9300 .
C16 C17 1.358(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 1.01(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O4 N6 1.237(4) .
O5 N6 1.227(3) .
O6 N6 1.244(4) .
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
_geom_hbond_publ_flag
N2 H2 O5 0.84(3) 2.69(3) 3.498(5) 161(3) 3_666 yes
N2 H2 O6 0.84(3) 2.36(3) 3.109(4) 148(3) 3_666 yes
N3 H3 O4 0.86(3) 2.46(3) 3.220(4) 147(3) . yes
N3 H3 O6 0.86(3) 2.23(3) 3.026(4) 152(3) . yes
N3 H3 N6 0.86(3) 2.71(3) 3.559(5) 166(3) . yes
C3 H3A O1 0.93 2.26 2.820(4) 118.2 . yes
C15 H15 O2 0.93 2.33 2.828(4) 113.3 . yes
C17 H17 O3 0.93 2.59 3.197(4) 123.3 . yes
C18 H18 O6 0.93 2.58 3.307(4) 135.7 . 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
_geom_torsion_site_symmetry_1
Cd1 O3 C19 N5 177.2(4) .
Cd1 N1 C1 C2 -177.8(3) 1_456
Cd1 N1 C5 C4 177.6(2) 1_456
Cd1 N4 C17 C16 179.9(3) .
Cd1 N4 C18 C14 -178.7(2) .
O1 C6 C7 C8 21.7(5) .
O1 C6 C7 C12 -159.7(3) .
N1 C1 C2 C3 1.0(6) .
N2 C4 C5 N1 179.5(3) .
N2 C6 C7 C8 -156.1(3) .
N2 C6 C7 C12 22.5(5) .
N3 C14 C15 C16 -177.3(3) .
N3 C14 C18 N4 177.0(3) .
C1 N1 C5 C4 -0.3(5) .
C1 C2 C3 C4 -2.0(5) .
C2 C3 C4 N2 -178.4(3) .
C2 C3 C4 C5 1.9(5) .
C3 C4 C5 N1 -0.7(5) .
C4 N2 C6 O1 -7.2(6) .
C4 N2 C6 C7 170.5(3) .
C5 N1 C1 C2 0.2(5) .
C6 N2 C4 C3 15.2(5) .
C6 N2 C4 C5 -165.0(3) .
C6 C7 C8 C9 177.6(3) .
C6 C7 C12 C11 -179.4(3) .
C7 C8 C9 C10 1.3(6) .
C8 C7 C12 C11 -0.8(5) .
C8 C9 C10 C11 0.4(5) .
C8 C9 C10 C13 -179.3(3) .
C9 C10 C11 C12 -2.3(5) .
C9 C10 C13 O2 18.2(5) .
C9 C10 C13 N3 -160.3(3) .
C10 C11 C12 C7 2.5(5) .
C11 C10 C13 O2 -161.5(3) .
C11 C10 C13 N3 20.0(5) .
C12 C7 C8 C9 -1.1(5) .
C13 N3 C14 C15 27.8(5) .
C13 N3 C14 C18 -150.6(3) .
C13 C10 C11 C12 177.4(3) .
C14 N3 C13 O2 -9.7(5) .
C14 N3 C13 C10 168.8(3) .
C14 C15 C16 C17 -0.2(5) .
C15 C14 C18 N4 -1.6(5) .
C15 C16 C17 N4 -0.6(6) .
C17 N4 C18 C14 0.9(5) .
C18 N4 C17 C16 0.3(5) .
C18 C14 C15 C16 1.2(5) .
C20 N5 C19 O3 1.9(6) .
C21 N5 C19 O3 -172.2(3) .
