#------------------------------------------------------------------------------
#$Date: 2020-01-14 01:21:16 +0200 (Tue, 14 Jan 2020) $
#$Revision: 246778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003458.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_4003458
loop_
_publ_author_name
'Wang, Zheng'
'Zhu, Cheng-Yi'
'Wei, Zhang-Wen'
'Fan, Ya-Nan'
'Pan, Mei'
_publ_section_title
;
 Breathing-Ignited Long Persistent Luminescence in a Resilient
 Metal--Organic Framework
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04440
_journal_year                    2020
_chemical_formula_moiety         'C29 H19 Cd N7 O2, 3(H2 O)'
_chemical_formula_sum            'C29 H25 Cd N7 O5'
_chemical_formula_weight         663.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.670(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4074(4)
_cell_length_b                   17.0305(4)
_cell_length_c                   13.6005(4)
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6500
_cell_measurement_theta_min      4.3070
_cell_volume                     2706.15(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -62.00  32.00   1.00    1.00    --  -41.14  38.00 -30.00   94
  2  ω   -113.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   96
  3  ω    102.00 175.00   1.00    1.00    --  106.40 125.00  90.00   73
  4  ω     31.00 102.00   1.00    1.00    --  106.40 -30.00 -60.00   71
  5  ω     82.00 118.00   1.00    1.00    --  106.40 -30.00-180.00   36
  6  ω     78.00 172.00   1.00    1.00    --  106.40  61.00-120.00   94
  7  ω     47.00 139.00   1.00    1.00    --  106.40 -77.00  90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1023762000
_diffrn_orient_matrix_UB_12      0.0510444000
_diffrn_orient_matrix_UB_13      -0.0004245000
_diffrn_orient_matrix_UB_21      -0.0296794000
_diffrn_orient_matrix_UB_22      -0.0152947000
_diffrn_orient_matrix_UB_23      -0.1177344000
_diffrn_orient_matrix_UB_31      -0.0775699000
_diffrn_orient_matrix_UB_32      0.0731973000
_diffrn_orient_matrix_UB_33      -0.0244474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8377
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.783
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0646
_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)+(0.1140P)²+8.4988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4250
_reflns_number_total             4684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-WZ-1-150k
_cod_original_cell_volume        2706.14(15)
_cod_database_code               4003458
_shelx_shelxl_version_number     2014/7
_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   0.386
_shelx_estimated_absorpt_t_min   0.353
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29)
;
_olex2_date_sample_data_collection 2018-03-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.409
_oxdiff_exptl_absorpt_empirical_full_min 0.502
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd -0.04113(3) 0.75994(2) 0.40035(3) 0.02514(19) Uani 1 1 d . .
O1 O -0.1434(5) 0.8768(3) 0.4046(4) 0.0426(11) Uani 1 1 d . .
O1W O 0.5908(7) 0.7783(6) 0.6555(8) 0.106(3) Uani 1 1 d . U
H1WA H 0.6144 0.7552 0.7143 0.159 Uiso 1 1 d R .
H1WB H 0.6087 0.7474 0.6143 0.159 Uiso 1 1 d R .
O2 O -0.2547(5) 0.7798(4) 0.3409(4) 0.0552(13) Uani 1 1 d . .
O2W O 0.6002(11) 0.7427(8) 0.4652(11) 0.160(5) Uani 1 1 d . U
H2WA H 0.6299 0.7810 0.4436 0.240 Uiso 1 1 d R .
H2WB H 0.5285 0.7487 0.4356 0.240 Uiso 1 1 d R .
O3W O 0.4690(17) 0.5839(18) 0.8563(18) 0.319(12) Uani 1 1 d . U
H3WA H 0.4939 0.6221 0.8167 0.478 Uiso 1 1 d R .
H3WB H 0.4362 0.6102 0.9019 0.478 Uiso 1 1 d R .
N1 N 0.1263(4) 0.8393(3) 0.4614(4) 0.0288(11) Uani 1 1 d . .
N2 N 0.1280(4) 0.6840(3) 0.4595(4) 0.0261(10) Uani 1 1 d . .
N3 N -0.0770(4) 0.6247(3) 0.3514(4) 0.0278(10) Uani 1 1 d . .
N4 N 1.0647(4) 0.2130(3) 0.7769(4) 0.0304(11) Uani 1 1 d . .
N5 N 1.1537(4) 0.1703(3) 0.8413(4) 0.0321(11) Uani 1 1 d . .
N6 N 1.1562(4) 0.1779(3) 0.9371(4) 0.0291(10) Uani 1 1 d . .
N7 N 1.0689(4) 0.2255(3) 0.9392(4) 0.0275(10) Uani 1 1 d . .
C1 C 0.1225(6) 0.9183(4) 0.4515(5) 0.0363(14) Uani 1 1 d . .
H1 H 0.0516 0.9420 0.4208 0.044 Uiso 1 1 calc R .
C2 C 0.2181(7) 0.9655(4) 0.4846(5) 0.0442(17) Uani 1 1 d . .
H2 H 0.2117 1.0197 0.4759 0.053 Uiso 1 1 calc R .
C3 C 0.3228(7) 0.9310(4) 0.5307(6) 0.0483(18) Uani 1 1 d . .
H3 H 0.3886 0.9617 0.5541 0.058 Uiso 1 1 calc R .
C4 C 0.3302(6) 0.8496(4) 0.5424(6) 0.0431(16) Uani 1 1 d . .
H4 H 0.4006 0.8253 0.5738 0.052 Uiso 1 1 calc R .
C5 C 0.2299(5) 0.8052(4) 0.5060(4) 0.0296(12) Uani 1 1 d . .
C6 C 0.2307(5) 0.7174(4) 0.5111(4) 0.0277(12) Uani 1 1 d . .
C7 C 0.3271(5) 0.6737(4) 0.5600(4) 0.0304(13) Uani 1 1 d . .
H7 H 0.3953 0.6987 0.5972 0.036 Uiso 1 1 calc R .
C8 C 0.3227(5) 0.5929(4) 0.5541(5) 0.0334(14) Uani 1 1 d . .
C9 C 0.2171(6) 0.5586(4) 0.4982(5) 0.0325(13) Uani 1 1 d . .
H9 H 0.2108 0.5042 0.4918 0.039 Uiso 1 1 calc R .
C10 C 0.1224(5) 0.6051(3) 0.4527(4) 0.0265(12) Uani 1 1 d . .
C11 C 0.0088(5) 0.5732(3) 0.3880(4) 0.0297(12) Uani 1 1 d . .
C12 C -0.0081(6) 0.4940(4) 0.3639(5) 0.0406(15) Uani 1 1 d . .
H12 H 0.0515 0.4585 0.3915 0.049 Uiso 1 1 calc R .
C13 C -0.1119(7) 0.4682(4) 0.2997(6) 0.0491(18) Uani 1 1 d . .
H13 H -0.1235 0.4152 0.2828 0.059 Uiso 1 1 calc R .
C14 C -0.2002(6) 0.5220(4) 0.2596(5) 0.0432(16) Uani 1 1 d . .
H14 H -0.2716 0.5059 0.2151 0.052 Uiso 1 1 calc R .
C15 C -0.1790(6) 0.5999(4) 0.2880(5) 0.0362(14) Uani 1 1 d . .
H15 H -0.2376 0.6363 0.2621 0.043 Uiso 1 1 calc R .
C16 C 0.4257(5) 0.5438(4) 0.6015(5) 0.0362(14) Uani 1 1 d . .
C17 C 0.5357(6) 0.5736(4) 0.6160(5) 0.0392(15) Uani 1 1 d . .
H17 H 0.5441 0.6253 0.5979 0.047 Uiso 1 1 calc R .
C18 C 0.6325(6) 0.5264(4) 0.6573(5) 0.0369(14) Uani 1 1 d . .
H18 H 0.7047 0.5464 0.6655 0.044 Uiso 1 1 calc R .
C19 C 0.6203(5) 0.4475(4) 0.6869(4) 0.0321(13) Uani 1 1 d . .
C20 C 0.5137(6) 0.4214(4) 0.6760(6) 0.0431(16) Uani 1 1 d . .
H20 H 0.5048 0.3709 0.6981 0.052 Uiso 1 1 calc R .
C21 C 0.4185(6) 0.4673(4) 0.6332(6) 0.0448(16) Uani 1 1 d . .
H21 H 0.3468 0.4463 0.6253 0.054 Uiso 1 1 calc R .
C22 C 0.7226(5) 0.3962(4) 0.7285(4) 0.0304(13) Uani 1 1 d . .
C23 C 0.8291(5) 0.4265(4) 0.7856(5) 0.0324(13) Uani 1 1 d . .
H23 H 0.8371 0.4801 0.7990 0.039 Uiso 1 1 calc R .
C24 C 0.9237(5) 0.3779(3) 0.8229(4) 0.0286(12) Uani 1 1 d . .
H24 H 0.9943 0.3992 0.8615 0.034 Uiso 1 1 calc R .
C25 C 0.9144(5) 0.2974(3) 0.8035(4) 0.0264(12) Uani 1 1 d . .
C26 C 0.8076(6) 0.2669(3) 0.7456(5) 0.0291(13) Uani 1 1 d . .
H26 H 0.7999 0.2133 0.7314 0.035 Uiso 1 1 calc R .
C27 C 0.7130(5) 0.3153(4) 0.7090(4) 0.0329(13) Uani 1 1 d . .
H27 H 0.6423 0.2939 0.6711 0.039 Uiso 1 1 calc R .
C28 C 1.0154(6) 0.2455(3) 0.8396(5) 0.0232(12) Uani 1 1 d . .
C29 C -0.2271(8) 0.8522(4) 0.3711(6) 0.0484(18) Uani 1 1 d . .
H29 H -0.2879 0.8865 0.3624 0.058 Uiso 1 1 calc 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'
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'
Cd Cd 0.1185 4.6533 '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 Cd1 O2 51.8(2) . .
O1 Cd1 N1 85.77(19) . .
O1 Cd1 N3 139.66(19) . .
O1 Cd1 N4 88.72(16) . 3_666
O1 Cd1 N7 86.62(17) . 2_656
O1 Cd1 C29 23.1(2) . .
O2 Cd1 C29 28.7(2) . .
N1 Cd1 O2 137.35(19) . .
N1 Cd1 N3 134.50(16) . .
N1 Cd1 N7 101.40(16) . 2_656
N1 Cd1 C29 108.8(2) . .
N2 Cd1 O1 150.68(18) . .
N2 Cd1 O2 154.16(19) . .
N2 Cd1 N1 67.77(18) . .
N2 Cd1 N3 68.25(17) . .
N2 Cd1 N4 104.10(16) . 3_666
N2 Cd1 N7 86.53(16) . 2_656
N2 Cd1 C29 169.2(2) . .
N3 Cd1 O2 87.87(19) . .
N3 Cd1 C29 116.6(2) . .
N4 Cd1 O2 83.76(17) 3_666 .
N4 Cd1 N1 92.21(17) 3_666 .
N4 Cd1 N3 87.53(17) 3_666 .
N4 Cd1 N7 165.23(17) 3_666 2_656
N4 Cd1 C29 86.0(2) 3_666 .
N7 Cd1 O2 82.35(17) 2_656 .
N7 Cd1 N3 86.98(16) 2_656 .
N7 Cd1 C29 84.2(2) 2_656 .
C29 O1 Cd1 96.4(5) . .
H1WA O1W H1WB 104.5 . .
C29 O2 Cd1 83.6(5) . .
H2WA O2W H2WB 104.5 . .
H3WA O3W H3WB 109.5 . .
C1 N1 Cd1 122.2(4) . .
C1 N1 C5 117.9(6) . .
C5 N1 Cd1 119.8(4) . .
C6 N2 Cd1 121.3(4) . .
C10 N2 Cd1 120.2(4) . .
C10 N2 C6 118.2(5) . .
C11 N3 Cd1 118.4(4) . .
C15 N3 Cd1 121.9(4) . .
C15 N3 C11 119.6(5) . .
N5 N4 Cd1 123.5(3) . 3_666
C28 N4 Cd1 130.2(4) . 3_666
C28 N4 N5 105.0(5) . .
N6 N5 N4 109.4(4) . .
N5 N6 N7 109.3(4) . .
N6 N7 Cd1 121.7(3) . 2_646
C28 N7 Cd1 133.4(4) . 2_646
C28 N7 N6 104.9(4) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.5(7) . .
C2 C1 H1 118.3 . .
C1 C2 H2 120.7 . .
C3 C2 C1 118.6(6) . .
C3 C2 H2 120.7 . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.6(7) . .
C4 C3 H3 120.2 . .
C3 C4 H4 120.7 . .
C3 C4 C5 118.7(7) . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.7(6) . .
N1 C5 C6 116.1(5) . .
C4 C5 C6 122.2(6) . .
N2 C6 C5 113.9(5) . .
N2 C6 C7 122.5(6) . .
C7 C6 C5 123.6(5) . .
C6 C7 H7 120.0 . .
C6 C7 C8 120.0(6) . .
C8 C7 H7 120.0 . .
C7 C8 C9 117.4(6) . .
C7 C8 C16 121.8(6) . .
C9 C8 C16 120.8(6) . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.1(6) . .
C10 C9 H9 119.9 . .
N2 C10 C9 121.8(6) . .
N2 C10 C11 114.9(5) . .
C9 C10 C11 123.2(5) . .
N3 C11 C10 117.1(5) . .
N3 C11 C12 120.7(6) . .
C12 C11 C10 122.1(6) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.2(6) . .
C14 C13 H13 120.4 . .
C13 C14 H14 120.9 . .
C15 C14 C13 118.2(7) . .
C15 C14 H14 120.9 . .
N3 C15 C14 122.2(6) . .
N3 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C17 C16 C8 120.8(6) . .
C21 C16 C8 122.0(6) . .
C21 C16 C17 117.2(6) . .
C16 C17 H17 119.6 . .
C18 C17 C16 120.8(6) . .
C18 C17 H17 119.6 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.9(6) . .
C19 C18 H18 120.1 . .
C18 C19 C22 120.2(6) . .
C20 C19 C18 118.0(6) . .
C20 C19 C22 121.8(6) . .
C19 C20 H20 119.0 . .
C19 C20 C21 122.0(7) . .
C21 C20 H20 119.0 . .
C16 C21 H21 119.0 . .
C20 C21 C16 122.1(7) . .
C20 C21 H21 119.0 . .
C23 C22 C19 121.6(6) . .
C23 C22 C27 118.4(5) . .
C27 C22 C19 119.9(6) . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.8(6) . .
C24 C23 H23 119.6 . .
C23 C24 H24 119.6 . .
C23 C24 C25 120.8(6) . .
C25 C24 H24 119.6 . .
C24 C25 C26 118.5(5) . .
C24 C25 C28 121.3(5) . .
C26 C25 C28 120.2(5) . .
C25 C26 H26 119.7 . .
C27 C26 C25 120.7(6) . .
C27 C26 H26 119.7 . .
C22 C27 H27 119.6 . .
C26 C27 C22 120.8(6) . .
C26 C27 H27 119.6 . .
N4 C28 N7 111.5(5) . .
N4 C28 C25 124.1(5) . .
N7 C28 C25 124.5(5) . .
Cd1 C29 H29 176.4 . .
O1 C29 Cd1 60.5(4) . .
O1 C29 O2 128.2(8) . .
O1 C29 H29 115.9 . .
O2 C29 Cd1 67.7(4) . .
O2 C29 H29 115.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.372(4) .
Cd1 O2 2.520(6) .
Cd1 N1 2.382(5) .
Cd1 N2 2.364(5) .
Cd1 N3 2.397(5) .
Cd1 N4 2.374(5) 3_666
Cd1 N7 2.393(5) 2_656
Cd1 C29 2.708(8) .
O1 C29 1.069(10) .
O1W H1WA 0.8504 .
O1W H1WB 0.8507 .
O2 C29 1.308(10) .
O2W H2WA 0.8495 .
O2W H2WB 0.8504 .
O3W H3WA 0.9601 .
O3W H3WB 0.9599 .
N1 C1 1.350(8) .
N1 C5 1.353(8) .
N2 C6 1.355(8) .
N2 C10 1.346(8) .
N3 C11 1.339(8) .
N3 C15 1.338(8) .
N4 Cd1 2.374(5) 3_666
N4 N5 1.365(7) .
N4 C28 1.326(7) .
N5 N6 1.298(7) .
N6 N7 1.361(7) .
N7 Cd1 2.393(5) 2_646
N7 C28 1.337(8) .
C1 H1 0.9300 .
C1 C2 1.377(10) .
C2 H2 0.9300 .
C2 C3 1.371(11) .
C3 H3 0.9300 .
C3 C4 1.395(10) .
C4 H4 0.9300 .
C4 C5 1.396(9) .
C5 C6 1.498(9) .
C6 C7 1.376(8) .
C7 H7 0.9300 .
C7 C8 1.378(9) .
C8 C9 1.403(9) .
C8 C16 1.481(8) .
C9 H9 0.9300 .
C9 C10 1.380(8) .
C10 C11 1.491(9) .
C11 C12 1.387(9) .
C12 H12 0.9300 .
C12 C13 1.363(10) .
C13 H13 0.9300 .
C13 C14 1.391(11) .
C14 H14 0.9300 .
C14 C15 1.383(10) .
C15 H15 0.9300 .
C16 C17 1.406(9) .
C16 C21 1.386(10) .
C17 H17 0.9300 .
C17 C18 1.395(9) .
C18 H18 0.9300 .
C18 C19 1.426(9) .
C19 C20 1.355(10) .
C19 C22 1.487(8) .
C20 H20 0.9300 .
C20 C21 1.371(10) .
C21 H21 0.9300 .
C22 C23 1.387(9) .
C22 C27 1.400(9) .
C23 H23 0.9300 .
C23 C24 1.386(8) .
C24 H24 0.9300 .
C24 C25 1.392(8) .
C25 C26 1.394(9) .
C25 C28 1.476(8) .
C26 H26 0.9300 .
C26 C27 1.383(9) .
C27 H27 0.9300 .
C29 H29 0.9300 .
