#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:45:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236173.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_7236173
loop_
_publ_author_name
'Xu, Yu-Ci'
'Chen, Yu'
'Qiu, Hai-Jiang'
'Zeng, Xiao-Shan'
'Xu, Hui-Ling'
'Li, Jie'
'Zeng, Yong-Fei'
'Xiao, Dong-Rong'
_publ_section_title
;
 Metal nuclearity affects network connectivity: a series of highly
 connected metal--organic frameworks based on polynuclear metal clusters
 as secondary building units
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8182
_journal_paper_doi               10.1039/C6CE01287F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 Cd3 N4 O18, 2(C2 H8 N), 3(H2 O)'
_chemical_formula_sum            'C36 H34 Cd3 N6 O21'
_chemical_formula_weight         1223.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.3156(19)
_cell_angle_beta                 102.5684(18)
_cell_angle_gamma                93.8625(17)
_cell_formula_units_Z            1
_cell_length_a                   9.8669(2)
_cell_length_b                   10.4250(2)
_cell_length_c                   12.4397(3)
_cell_measurement_reflns_used    13779
_cell_measurement_temperature    290.56(17)
_cell_measurement_theta_max      71.4660
_cell_measurement_theta_min      4.6150
_cell_volume                     1148.29(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.56(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   19.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   91.0000  -75.3243 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -113.0000  -13.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  110.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  116.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega   57.00  150.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00  146.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  110.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
 18 omega   90.00  175.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  110.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00  126.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 22 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   70.00  178.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 32 omega   91.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 33 omega   70.00  178.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   90.00  175.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   90.00  175.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   91.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 40 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 41 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 42 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 43 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 44 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 45 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000    1.4300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0376607000
_diffrn_orient_matrix_UB_12      0.0316538000
_diffrn_orient_matrix_UB_13      -0.1136650000
_diffrn_orient_matrix_UB_21      -0.0711363000
_diffrn_orient_matrix_UB_22      -0.1526990000
_diffrn_orient_matrix_UB_23      -0.0731865000
_diffrn_orient_matrix_UB_31      -0.1406856000
_diffrn_orient_matrix_UB_32      0.0389102000
_diffrn_orient_matrix_UB_33      0.0261166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.546
_diffrn_reflns_theta_min         4.613
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            "'clear light yellow'"
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0628P)²+2.5296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4250
_reflns_number_total             4417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01287f2.cif
_cod_data_source_block           5
_cod_original_cell_volume        1148.29(4)
_cod_database_code               7236173
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C17 = N3-C18
 1.4 with sigma of 0.01
 C18-C17
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C17, C18, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O10)=1-FVAR(1)
 Sof(O9)=FVAR(1)
 Fixed Sof: O2W(0.5) H2Wa(0.5) H2Wb(0.5)
6.a Riding coordinates:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
6.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.2614(4) 0.3028(5) 0.4080(4) 0.0314(9) Uani 1 1 d . . .
C2 C -0.1054(4) 0.3224(4) 0.4619(4) 0.0262(8) Uani 1 1 d . . .
C3 C -0.0524(4) 0.3960(4) 0.5844(4) 0.0285(8) Uani 1 1 d . . .
H3 H -0.1122 0.4338 0.6319 0.034 Uiso 1 1 calc R . .
C4 C 0.0893(4) 0.4121(4) 0.6344(4) 0.0268(8) Uani 1 1 d . . .
C5 C 0.1819(4) 0.3600(4) 0.5659(4) 0.0254(8) Uani 1 1 d . . .
H5 H 0.2776 0.3721 0.6013 0.031 Uiso 1 1 calc R . .
C6 C 0.1285(4) 0.2893(4) 0.4432(4) 0.0239(8) Uani 1 1 d . . .
C7 C -0.0154(4) 0.2695(4) 0.3914(4) 0.0258(8) Uani 1 1 d . . .
H7 H -0.0510 0.2208 0.3094 0.031 Uiso 1 1 calc R . .
C8 C 0.2262(4) 0.2364(4) 0.3668(4) 0.0259(8) Uani 1 1 d . . .
C9 C 0.2985(5) 0.5299(4) 0.9409(4) 0.0302(9) Uani 1 1 d . . .
C10 C 0.3266(5) 0.6752(5) 0.9896(4) 0.0316(9) Uani 1 1 d . . .
H10 H 0.3056 0.7251 0.9411 0.038 Uiso 1 1 calc R . .
C11 C 0.3863(5) 0.7443(4) 1.1113(4) 0.0303(9) Uani 1 1 d . . .
C12 C 0.4168(5) 0.6685(4) 1.1829(4) 0.0303(9) Uani 1 1 d . . .
H12 H 0.4562 0.7151 1.2647 0.036 Uiso 1 1 calc R . .
C13 C 0.3888(4) 0.5237(4) 1.1333(4) 0.0270(8) Uani 1 1 d . . .
C14 C 0.3318(5) 0.4543(4) 1.0109(4) 0.0290(9) Uani 1 1 d . . .
H14 H 0.3163 0.3573 0.9765 0.035 Uiso 1 1 calc R . .
C15 C 0.4228(5) 0.4414(5) 1.2105(4) 0.0296(9) Uani 1 1 d . . .
C16 C 0.4144(5) 0.9010(5) 1.1655(4) 0.0340(10) Uani 1 1 d . . .
Cd1 Cd -0.54670(3) 0.17885(3) 0.25827(2) 0.02397(11) Uani 1 1 d . . .
Cd2 Cd -0.5000 0.5000 0.5000 0.02238(12) Uani 1 2 d S T P
N1 N 0.1416(4) 0.4905(4) 0.7622(3) 0.0335(8) Uani 1 1 d . . .
N2 N 0.2431(5) 0.4517(4) 0.8146(3) 0.0380(9) Uani 1 1 d . . .
O1 O -0.3105(3) 0.2246(4) 0.3003(3) 0.0485(9) Uani 1 1 d . . .
O2 O -0.3339(4) 0.3634(5) 0.4758(4) 0.0505(9) Uani 1 1 d . . .
O3 O 0.1814(4) 0.1457(4) 0.2647(3) 0.0450(9) Uani 1 1 d . . .
O4 O 0.3576(3) 0.2862(3) 0.4111(3) 0.0305(6) Uani 1 1 d . . .
O5 O 0.3947(4) 0.3106(3) 1.1583(3) 0.0436(8) Uani 1 1 d . . .
O6 O 0.4766(4) 0.5070(4) 1.3190(3) 0.0424(8) Uani 1 1 d . . .
O7 O 0.3892(5) 0.9661(3) 1.0990(3) 0.0502(10) Uani 1 1 d . . .
O8 O 0.4610(5) 0.9618(3) 1.2762(3) 0.0513(10) Uani 1 1 d . . .
O9 O 0.0653(7) 0.5740(8) 0.8131(5) 0.075(3) Uani 0.703(12) 1 d . . .
O10 O 0.2503(19) 0.3172(13) 0.7779(11) 0.063(5) Uani 0.297(12) 1 d . . .
C17 C -0.028(2) -0.174(3) -0.001(2) 0.261(10) Uani 1 1 d D U .
H17A H 0.0498 -0.2254 -0.0078 0.391 Uiso 1 1 d R . .
H17B H -0.0206 -0.1072 -0.0367 0.391 Uiso 1 1 d R . .
H17C H -0.1145 -0.2380 -0.0421 0.391 Uiso 1 1 d R . .
C18 C 0.015(2) -0.137(2) 0.2186(19) 0.269(10) Uani 1 1 d D U .
H18A H -0.0636 -0.1555 0.2471 0.404 Uiso 1 1 d R . .
H18B H 0.0830 -0.0624 0.2816 0.404 Uiso 1 1 d R . .
H18C H 0.0580 -0.2192 0.1936 0.404 Uiso 1 1 d R . .
N3 N -0.019(3) -0.100(2) 0.120(2) 0.334(12) Uani 1 1 d D U .
H3A H 0.0406 -0.0221 0.1404 0.401 Uiso 1 1 calc R . .
H3B H -0.1031 -0.0741 0.1204 0.401 Uiso 1 1 calc R . .
O1W O -0.2527(10) -0.0156(13) 0.1152(7) 0.176(5) Uani 1 1 d . . .
H1WA H -0.2870 -0.0044 0.0472 0.264 Uiso 1 1 d R . .
H1WB H -0.2683 0.0607 0.1633 0.264 Uiso 1 1 d R . .
O2W O 0.684(2) 1.023(2) 1.5205(17) 0.163(7) Uani 0.5 1 d . U .
H2WA H 0.6242 1.0064 1.4545 0.244 Uiso 0.5 1 d R . .
H2WB H 0.6404 1.0262 1.5734 0.244 Uiso 0.5 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 C1 C2 118.6(4) . .
O2 C1 C2 117.1(4) . .
O2 C1 O1 124.3(4) . .
C3 C2 C1 118.8(4) . .
C7 C2 C1 121.0(4) . .
C7 C2 C3 120.1(4) . .
C4 C3 C2 119.1(4) . .
C3 C4 C5 121.9(4) . .
C3 C4 N1 117.8(4) . .
C5 C4 N1 120.2(4) . .
C4 C5 C6 118.6(4) . .
C5 C6 C7 120.2(4) . .
C5 C6 C8 119.7(4) . .
C7 C6 C8 120.1(4) . .
C2 C7 C6 120.0(4) . .
O3 C8 C6 120.7(4) . .
O3 C8 O4 121.4(4) . .
O4 C8 C6 117.9(3) . .
C10 C9 N2 121.7(4) . .
C14 C9 C10 121.3(4) . .
C14 C9 N2 116.8(4) . .
C11 C10 C9 118.9(4) . .
C10 C11 C12 120.0(4) . .
C10 C11 C16 119.6(4) . .
C12 C11 C16 120.4(4) . .
C13 C12 C11 120.5(4) . .
C12 C13 C14 119.6(4) . .
C12 C13 C15 120.6(4) . .
C14 C13 C15 119.8(4) . .
C9 C14 C13 119.6(4) . .
O5 C15 C13 116.6(4) . .
O6 C15 C13 117.9(4) . .
O6 C15 O5 125.5(4) . .
C11 C16 Cd1 177.7(3) . 1_666
O7 C16 C11 119.1(4) . .
O7 C16 Cd1 59.9(2) . 1_666
O7 C16 O8 122.1(4) . .
O8 C16 C11 118.8(4) . .
O8 C16 Cd1 62.2(2) . 1_666
O1 Cd1 C16 99.92(15) . 1_444
O1 Cd1 O4 115.76(12) . 1_455
O1 Cd1 O7 105.16(15) . 1_444
O1 Cd1 O8 91.76(15) . 1_444
O4 Cd1 C16 118.00(13) 1_455 1_444
O4 Cd1 O7 132.82(13) 1_455 1_444
O4 Cd1 O8 99.06(13) 1_455 1_444
O5 Cd1 C16 125.38(14) 1_454 1_444
O5 Cd1 O1 100.37(15) 1_454 .
O5 Cd1 O4 97.07(13) 1_454 1_455
O5 Cd1 O7 97.69(12) 1_454 1_444
O5 Cd1 O8 153.14(12) 1_454 1_444
O7 Cd1 C16 27.84(14) 1_444 1_444
O7 Cd1 O8 55.79(12) 1_444 1_444
O8 Cd1 C16 27.95(14) 1_444 1_444
O2 Cd2 O2 180.0 . 2_466
O2 Cd2 O4 81.06(13) 2_466 2_566
O2 Cd2 O4 98.94(13) 2_466 1_455
O2 Cd2 O4 81.06(13) . 1_455
O2 Cd2 O4 98.94(13) . 2_566
O2 Cd2 O6 92.33(15) . 1_454
O2 Cd2 O6 87.67(15) . 2_567
O2 Cd2 O6 87.67(15) 2_466 1_454
O2 Cd2 O6 92.33(15) 2_466 2_567
O4 Cd2 O4 180.00(17) 1_455 2_566
O6 Cd2 O4 89.06(12) 2_567 2_566
O6 Cd2 O4 90.94(12) 2_567 1_455
O6 Cd2 O4 90.94(12) 1_454 2_566
O6 Cd2 O4 89.06(12) 1_454 1_455
O6 Cd2 O6 180.0 2_567 1_454
N2 N1 C4 116.3(4) . .
N2 N1 O9 125.3(4) . .
O9 N1 C4 117.1(4) . .
N1 N2 C9 117.2(4) . .
N1 N2 O10 118.8(7) . .
O10 N2 C9 115.2(6) . .
C1 O1 Cd1 109.8(3) . .
C1 O2 Cd2 145.6(3) . .
C8 O4 Cd1 103.2(2) . 1_655
C8 O4 Cd2 138.6(3) . 1_655
Cd1 O4 Cd2 100.62(11) 1_655 1_655
C15 O5 Cd1 120.0(3) . 1_656
C15 O6 Cd2 144.1(3) . 1_656
C16 O7 Cd1 92.3(3) . 1_666
C16 O8 Cd1 89.8(3) . 1_666
C18 N3 C17 131.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.506(6) .
C1 O1 1.251(6) .
C1 O2 1.248(6) .
C2 C3 1.391(6) .
C2 C7 1.384(6) .
C3 C4 1.373(6) .
C4 C5 1.387(6) .
C4 N1 1.451(5) .
C5 C6 1.389(6) .
C6 C7 1.393(6) .
C6 C8 1.492(6) .
C8 O3 1.236(5) .
C8 O4 1.282(5) .
C9 C10 1.394(6) .
C9 C14 1.377(6) .
C9 N2 1.438(5) .
C10 C11 1.386(6) .
C11 C12 1.391(6) .
C11 C16 1.503(6) .
C12 C13 1.388(6) .
C13 C14 1.389(6) .
C13 C15 1.506(6) .
C15 O5 1.259(5) .
C15 O6 1.241(5) .
C16 Cd1 2.664(4) 1_666
C16 O7 1.245(6) .
C16 O8 1.249(6) .
Cd1 C16 2.664(4) 1_444
Cd1 O1 2.252(3) .
Cd1 O4 2.267(3) 1_455
Cd1 O5 2.192(3) 1_454
Cd1 O7 2.305(3) 1_444
Cd1 O8 2.357(3) 1_444
Cd2 O2 2.241(4) 2_466
Cd2 O2 2.241(4) .
Cd2 O4 2.297(3) 2_566
Cd2 O4 2.297(3) 1_455
Cd2 O6 2.242(3) 2_567
Cd2 O6 2.242(3) 1_454
N1 N2 1.247(5) .
N1 O9 1.272(7) .
N2 O10 1.320(13) .
O4 Cd1 2.267(3) 1_655
O4 Cd2 2.297(3) 1_655
O5 Cd1 2.192(3) 1_656
O6 Cd2 2.242(3) 1_656
O7 Cd1 2.305(3) 1_666
O8 Cd1 2.357(3) 1_666
C17 N3 1.405(10) .
C18 N3 1.394(10) .
