#------------------------------------------------------------------------------
#$Date: 2020-01-14 01:21:16 +0200 (Tue, 14 Jan 2020) $
#$Revision: 246778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003459.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_4003459
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                 109.860(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4369(3)
_cell_length_b                   17.0361(3)
_cell_length_c                   13.6410(3)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.1450
_cell_measurement_theta_min      3.4220
_cell_volume                     2718.31(11)
_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      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -119.00   0.00   1.00    1.00    --  -41.14 -19.00 -90.00  119
  2  ω    -69.00 -15.00   1.00    1.00    --  -41.14  57.00 -60.00   54
  3  ω     82.00 178.00   1.00    1.00    --  106.40  45.00 -90.00   96
  4  ω     35.00 130.00   1.00    1.00    --  106.40 -61.00 120.00   95
  5  ω     34.00 112.00   1.00    1.00    --  106.40-125.00  60.00   78
  6  ω     94.00 128.00   1.00    1.00    --  106.40 125.00 120.00   34
  7  ω     25.00 105.00   1.00    1.00    --  106.40 -95.00  90.00   80
;
_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      0.1021728000
_diffrn_orient_matrix_UB_12      0.0510209000
_diffrn_orient_matrix_UB_13      -0.0002928000
_diffrn_orient_matrix_UB_21      -0.0297182000
_diffrn_orient_matrix_UB_22      -0.0153759000
_diffrn_orient_matrix_UB_23      -0.1175677000
_diffrn_orient_matrix_UB_31      -0.0775716000
_diffrn_orient_matrix_UB_32      0.0730436000
_diffrn_orient_matrix_UB_33      -0.0245543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8457
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.007
_diffrn_reflns_theta_max         66.007
_diffrn_reflns_theta_min         4.314
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27561
_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    1.622
_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         1.562
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0555
_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)+(0.0905P)²+8.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             4696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-Wz-1-200k
_cod_database_code               4003459
_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   0.387
_shelx_estimated_absorpt_t_min   0.354
_reflns_odcompleteness_completeness 99.08
_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(O2W) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C23(H23), C7(H7), C9(H9), C1(H1), C27(H27), C15(H15),
 C4(H4), C29(H29), C14(H14), C12(H12), C18(H18), C2(H2), C3(H3), C21(H21),
 C20(H20), C17(H17), C13(H13)
;
_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 2.647
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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 -0.04120(3) 0.75938(2) 0.40038(3) 0.02923(17) Uani 1 1 d . .
O2 O -0.1430(4) 0.8767(3) 0.4045(3) 0.0491(11) Uani 1 1 d . .
N2 N 0.1281(4) 0.6829(2) 0.4598(3) 0.0294(9) Uani 1 1 d . .
N7 N 1.0683(4) 0.2253(3) 0.9393(3) 0.0301(9) Uani 1 1 d . .
N1 N -0.0766(4) 0.6245(3) 0.3519(3) 0.0332(10) Uani 1 1 d . .
N4 N 1.0651(4) 0.2138(3) 0.7774(3) 0.0340(10) Uani 1 1 d . .
N6 N 1.1556(4) 0.1784(3) 0.9367(3) 0.0339(10) Uani 1 1 d . .
N3 N 0.1262(4) 0.8390(3) 0.4620(3) 0.0332(10) Uani 1 1 d . .
N5 N 1.1539(4) 0.1712(3) 0.8414(3) 0.0367(10) Uani 1 1 d . .
C28 C 1.0157(5) 0.2460(3) 0.8393(4) 0.0260(10) Uani 1 1 d . .
O1 O -0.2543(4) 0.7787(4) 0.3414(4) 0.0641(13) Uani 1 1 d . .
C25 C 0.9141(4) 0.2975(3) 0.8026(4) 0.0299(11) Uani 1 1 d . .
C10 C 0.2297(5) 0.7169(3) 0.5101(4) 0.0321(11) Uani 1 1 d . .
C11 C 0.2296(5) 0.8047(3) 0.5059(4) 0.0336(11) Uani 1 1 d . .
C6 C 0.1216(4) 0.6042(3) 0.4522(4) 0.0309(11) Uani 1 1 d . .
C24 C 0.8074(5) 0.2668(3) 0.7464(4) 0.0344(12) Uani 1 1 d . .
H24 H 0.7995 0.2131 0.7341 0.041 Uiso 1 1 calc R .
C26 C 0.9232(5) 0.3779(3) 0.8225(4) 0.0347(12) Uani 1 1 d . .
H26 H 0.9936 0.3994 0.8612 0.042 Uiso 1 1 calc R .
C5 C 0.0083(5) 0.5728(3) 0.3873(4) 0.0341(11) Uani 1 1 d . .
C22 C 0.7224(5) 0.3962(3) 0.7282(4) 0.0354(12) Uani 1 1 d . .
C23 C 0.7131(5) 0.3149(3) 0.7088(4) 0.0369(12) Uani 1 1 d . .
H23 H 0.6426 0.2934 0.6703 0.044 Uiso 1 1 calc R .
C19 C 0.6199(5) 0.4473(3) 0.6866(4) 0.0367(12) Uani 1 1 d . .
C7 C 0.2165(5) 0.5576(3) 0.4981(4) 0.0372(12) Uani 1 1 d . .
H7 H 0.2102 0.5033 0.4920 0.045 Uiso 1 1 calc R .
C9 C 0.3272(5) 0.6731(4) 0.5592(4) 0.0379(12) Uani 1 1 d . .
H9 H 0.3957 0.6980 0.5956 0.046 Uiso 1 1 calc R .
C1 C -0.1784(5) 0.5993(4) 0.2886(5) 0.0434(13) Uani 1 1 d . .
H1 H -0.2369 0.6357 0.2627 0.052 Uiso 1 1 calc R .
C27 C 0.8282(5) 0.4259(3) 0.7849(4) 0.0371(12) Uani 1 1 d . .
H27 H 0.8361 0.4795 0.7984 0.045 Uiso 1 1 calc R .
C16 C 0.4250(5) 0.5431(4) 0.6014(4) 0.0407(13) Uani 1 1 d . .
C15 C 0.1228(6) 0.9177(3) 0.4525(5) 0.0448(14) Uani 1 1 d . .
H15 H 0.0520 0.9416 0.4222 0.054 Uiso 1 1 calc R .
C8 C 0.3217(5) 0.5918(4) 0.5536(4) 0.0393(13) Uani 1 1 d . .
C4 C -0.0085(6) 0.4938(3) 0.3623(5) 0.0469(15) Uani 1 1 d . .
H4 H 0.0512 0.4583 0.3886 0.056 Uiso 1 1 calc R .
C29 C -0.2251(8) 0.8513(4) 0.3725(6) 0.0561(18) Uani 1 1 d . .
H29 H -0.2859 0.8852 0.3652 0.067 Uiso 1 1 calc R .
C14 C 0.2183(6) 0.9645(4) 0.4852(5) 0.0508(16) Uani 1 1 d . .
H14 H 0.2122 1.0186 0.4768 0.061 Uiso 1 1 calc R .
C12 C 0.3301(6) 0.8488(4) 0.5416(5) 0.0508(16) Uani 1 1 d . .
H12 H 0.4005 0.8245 0.5724 0.061 Uiso 1 1 calc R .
C18 C 0.5139(6) 0.4212(4) 0.6748(5) 0.0519(16) Uani 1 1 d . .
H18 H 0.5052 0.3706 0.6966 0.062 Uiso 1 1 calc R .
C2 C -0.2005(6) 0.5217(4) 0.2599(5) 0.0514(16) Uani 1 1 d . .
H2 H -0.2722 0.5060 0.2158 0.062 Uiso 1 1 calc R .
C3 C -0.1135(6) 0.4685(4) 0.2985(5) 0.0554(17) Uani 1 1 d . .
H3 H -0.1257 0.4156 0.2814 0.066 Uiso 1 1 calc R .
C21 C 0.5342(5) 0.5733(4) 0.6154(5) 0.0461(14) Uani 1 1 d . .
H21 H 0.5419 0.6249 0.5963 0.055 Uiso 1 1 calc R .
C20 C 0.6321(5) 0.5264(4) 0.6581(5) 0.0447(14) Uani 1 1 d . .
H20 H 0.7043 0.5468 0.6676 0.054 Uiso 1 1 calc R .
C17 C 0.4182(6) 0.4668(4) 0.6316(6) 0.0531(17) Uani 1 1 d . .
H17 H 0.3467 0.4453 0.6226 0.064 Uiso 1 1 calc R .
C13 C 0.3224(7) 0.9298(4) 0.5301(5) 0.0582(18) Uani 1 1 d . .
H13 H 0.3882 0.9604 0.5529 0.070 Uiso 1 1 calc R .
O2W O -0.4082(7) 0.7233(5) 0.1568(8) 0.131(3) Uani 1 1 d . U
H2WA H -0.3738 0.7631 0.1442 0.197 Uiso 1 1 d R .
H2WB H -0.4219 0.7354 0.2119 0.197 Uiso 1 1 d R .
O1W O -0.4031(12) 0.7536(7) -0.0393(11) 0.197(6) Uani 1 1 d . U
H1WA H -0.3339 0.7557 -0.0367 0.296 Uiso 1 1 d R .
H1WB H -0.4107 0.7173 0.0006 0.296 Uiso 1 1 d R .
O3W O 0.4701(18) 0.5935(18) 0.8565(19) 0.389(14) Uani 1 1 d . U
H3WA H 0.4230 0.5644 0.8725 0.584 Uiso 1 1 d R .
H3WB H 0.5272 0.5662 0.8560 0.584 Uiso 1 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'
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
O2 Cd1 N7 86.61(16) . 2_656
O2 Cd1 N1 139.96(17) . .
O2 Cd1 N4 88.82(15) . 3_666
O2 Cd1 N3 85.51(17) . .
O2 Cd1 O1 52.12(19) . .
O2 Cd1 C29 23.05(18) . .
N2 Cd1 O2 150.66(16) . .
N2 Cd1 N7 86.49(15) . 2_656
N2 Cd1 N1 67.99(15) . .
N2 Cd1 N4 104.02(14) . 3_666
N2 Cd1 N3 67.95(16) . .
N2 Cd1 O1 153.80(18) . .
N2 Cd1 C29 168.89(19) . .
N7 Cd1 O1 82.19(16) 2_656 .
N7 Cd1 C29 83.89(19) 2_656 .
N1 Cd1 N7 87.14(15) . 2_656
N1 Cd1 O1 87.84(18) . .
N1 Cd1 C29 116.9(2) . .
N4 Cd1 N7 165.35(15) 3_666 2_656
N4 Cd1 N1 87.43(16) 3_666 .
N4 Cd1 N3 92.40(16) 3_666 .
N4 Cd1 O1 84.02(16) 3_666 .
N4 Cd1 C29 86.46(18) 3_666 .
N3 Cd1 N7 101.10(15) . 2_656
N3 Cd1 N1 134.47(15) . .
N3 Cd1 O1 137.46(17) . .
N3 Cd1 C29 108.5(2) . .
O1 Cd1 C29 29.1(2) . .
C29 O2 Cd1 95.3(5) . .
C10 N2 Cd1 120.5(3) . .
C6 N2 Cd1 119.8(3) . .
C6 N2 C10 119.3(4) . .
N6 N7 Cd1 121.9(3) . 2_646
C28 N7 Cd1 133.9(3) . 2_646
C28 N7 N6 104.2(4) . .
C5 N1 Cd1 119.1(3) . .
C5 N1 C1 118.7(5) . .
C1 N1 Cd1 122.2(4) . .
N5 N4 Cd1 123.2(3) . 3_666
C28 N4 Cd1 130.2(3) . 3_666
C28 N4 N5 105.3(4) . .
N5 N6 N7 109.9(4) . .
C11 N3 Cd1 119.7(3) . .
C15 N3 Cd1 122.5(4) . .
C15 N3 C11 117.8(5) . .
N6 N5 N4 109.0(4) . .
N7 C28 C25 124.3(5) . .
N4 C28 N7 111.6(5) . .
N4 C28 C25 124.0(5) . .
C29 O1 Cd1 82.8(4) . .
C24 C25 C28 120.6(5) . .
C24 C25 C26 118.5(5) . .
C26 C25 C28 120.9(5) . .
N2 C10 C11 115.0(4) . .
N2 C10 C9 122.0(5) . .
C9 C10 C11 123.0(5) . .
N3 C11 C10 115.9(5) . .
N3 C11 C12 121.7(5) . .
C12 C11 C10 122.4(5) . .
N2 C6 C5 115.2(4) . .
N2 C6 C7 121.2(5) . .
C7 C6 C5 123.5(5) . .
C25 C24 H24 119.5 . .
C23 C24 C25 120.9(5) . .
C23 C24 H24 119.5 . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.3(5) . .
C27 C26 H26 119.8 . .
N1 C5 C6 116.8(5) . .
N1 C5 C4 121.2(5) . .
C4 C5 C6 122.0(5) . .
C23 C22 C19 119.9(5) . .
C27 C22 C23 118.0(5) . .
C27 C22 C19 122.1(5) . .
C24 C23 C22 120.6(5) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C18 C19 C22 122.0(6) . .
C18 C19 C20 118.0(5) . .
C20 C19 C22 120.0(5) . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.2(5) . .
C8 C7 H7 119.9 . .
C10 C9 H9 120.3 . .
C10 C9 C8 119.5(6) . .
C8 C9 H9 120.3 . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(6) . .
C2 C1 H1 118.5 . .
C26 C27 H27 119.2 . .
C22 C27 C26 121.6(5) . .
C22 C27 H27 119.2 . .
C21 C16 C8 120.6(6) . .
C17 C16 C8 122.0(6) . .
C17 C16 C21 117.5(5) . .
N3 C15 H15 118.3 . .
N3 C15 C14 123.5(6) . .
C14 C15 H15 118.3 . .
C7 C8 C16 121.2(5) . .
C9 C8 C7 117.7(5) . .
C9 C8 C16 121.1(6) . .
C5 C4 H4 120.2 . .
C3 C4 C5 119.6(6) . .
C3 C4 H4 120.2 . .
Cd1 C29 H29 176.7 . .
O2 C29 Cd1 61.6(4) . .
O2 C29 O1 129.7(7) . .
O2 C29 H29 115.2 . .
O1 C29 Cd1 68.1(4) . .
O1 C29 H29 115.2 . .
C15 C14 H14 120.7 . .
C13 C14 C15 118.6(6) . .
C13 C14 H14 120.7 . .
C11 C12 H12 120.8 . .
C13 C12 C11 118.4(6) . .
C13 C12 H12 120.8 . .
C19 C18 H18 118.8 . .
C19 C18 C17 122.3(6) . .
C17 C18 H18 118.8 . .
C1 C2 H2 121.0 . .
C3 C2 C1 118.0(6) . .
C3 C2 H2 121.0 . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C16 C21 H21 119.7 . .
C16 C21 C20 120.6(6) . .
C20 C21 H21 119.7 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.5(6) . .
C21 C20 H20 120.2 . .
C16 C17 C18 122.0(6) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C14 C13 C12 119.9(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
H2WA O2W H2WB 104.5 . .
H1WA O1W H1WB 109.5 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.377(4) .
Cd1 N2 2.373(4) .
Cd1 N7 2.394(4) 2_656
Cd1 N1 2.390(4) .
Cd1 N4 2.385(4) 3_666
Cd1 N3 2.386(5) .
Cd1 O1 2.516(5) .
Cd1 C29 2.690(7) .
O2 C29 1.058(9) .
N2 C10 1.346(7) .
N2 C6 1.345(7) .
N7 Cd1 2.394(4) 2_646
N7 N6 1.359(6) .
N7 C28 1.345(7) .
N1 C5 1.334(7) .
N1 C1 1.339(7) .
N4 Cd1 2.385(4) 3_666
N4 N5 1.361(6) .
N4 C28 1.321(7) .
N6 N5 1.299(6) .
N3 C11 1.352(7) .
N3 C15 1.346(7) .
C28 C25 1.479(7) .
O1 C29 1.318(9) .
C25 C24 1.390(8) .
C25 C26 1.393(8) .
C10 C11 1.497(8) .
C10 C9 1.387(8) .
C11 C12 1.397(9) .
C6 C5 1.486(8) .
C6 C7 1.383(7) .
C24 H24 0.9300 .
C24 C23 1.378(8) .
C26 H26 0.9300 .
C26 C27 1.384(7) .
C5 C4 1.386(8) .
C22 C23 1.408(8) .
C22 C19 1.488(7) .
C22 C27 1.376(8) .
C23 H23 0.9300 .
C19 C18 1.348(9) .
C19 C20 1.424(8) .
C7 H7 0.9300 .
C7 C8 1.398(9) .
C9 H9 0.9300 .
C9 C8 1.388(9) .
C1 H1 0.9300 .
C1 C2 1.378(9) .
C27 H27 0.9300 .
C16 C8 1.481(7) .
C16 C21 1.403(9) .
C16 C17 1.375(9) .
C15 H15 0.9300 .
C15 C14 1.373(9) .
C4 H4 0.9300 .
C4 C3 1.370(9) .
C29 H29 0.9300 .
C14 H14 0.9300 .
C14 C13 1.364(10) .
C12 H12 0.9300 .
C12 C13 1.388(10) .
C18 H18 0.9300 .
C18 C17 1.375(9) .
C2 H2 0.9300 .
C2 C3 1.373(10) .
C3 H3 0.9300 .
C21 H21 0.9300 .
C21 C20 1.407(8) .
C20 H20 0.9300 .
C17 H17 0.9300 .
C13 H13 0.9300 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O3W H3WA 0.8498 .
O3W H3WB 0.8497 .
