#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:42:01 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/98/7249883.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_7249883
loop_
_publ_author_name
'Wu, Guiling'
'Dong, Chuanzong'
'Liu, Pinzhen'
'Zheng, Chunyang'
_publ_section_title
;
 A luminescent coordination polymer constructed from a fluorene-based
 bifunctional ligand for the selective detection of tetracyclines and
 2,4,6-trinitrophenol
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1560
_journal_page_last               1567
_journal_paper_doi               10.1039/D5CE00044K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C33 H24 Cd N4 O4, 3(H2 O)'
_chemical_formula_sum            'C33 H30 Cd N4 O7'
_chemical_formula_weight         707.01
_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     iterative
_audit_creation_date             2024-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.330(2)
_cell_angle_beta                 91.122(2)
_cell_angle_gamma                104.670(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4955(3)
_cell_length_b                   12.1086(3)
_cell_length_c                   12.9827(3)
_cell_measurement_reflns_used    11041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9170
_cell_measurement_theta_min      3.6460
_cell_volume                     1627.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  61.00   0.50    0.20    --   43.99 -68.00 -53.00  168
  2  ω     24.00  56.00   0.50    0.20    --   43.99 -32.00 -60.00   64
  3  ω     39.00 117.00   0.50    0.20    --   96.32 -68.00 -53.00  156
  4  ω     62.00  88.00   0.50    0.20    --   96.32 -33.00-120.00   52
  5  ω     64.00 110.00   0.50    0.20    --   96.32 -96.00-150.00   92
  6  ω     79.00 105.00   0.50    0.20    --   96.32-117.00-150.00   52
  7  ω     43.00  69.00   0.50    0.20    --   96.32-117.00-150.00   52
  8  ω     28.00 127.00   0.50    0.20    --   96.32-145.00-180.00  198
  9  ω     35.00  84.00   0.50    0.20    --   96.32 -96.00 -60.00   98
 10  ω     30.00 109.00   0.50    0.20    --   96.32 -33.00 -60.00  158
 11  ω     30.00 113.00   0.50    0.20    --   96.32-117.00   0.00  166
 12  ω     52.00 117.00   0.50    0.20    --   96.32 -17.00  60.00  130
 13  ω     64.00 106.00   0.50    0.20    --   96.32 -96.00  90.00   84
 14  ω     31.00  81.00   0.50    0.20    --   96.32 -50.00  60.00  100
 15  ω     22.00  52.00   0.50    0.20    --   96.32 -96.00  90.00   60
 16  ω    -15.00  49.00   0.50    0.20    --   43.99 -32.00 120.00  128
 17  ω     20.00  46.00   0.50    0.20    --   43.99  68.00  80.00   52
 18  ω     51.00 110.00   0.50    0.20    --   43.99  68.00  80.00  118
 19  ω     80.00 161.00   0.50    0.20    --   96.32  68.00  80.00  162
 20  ω    114.00 142.00   0.50    0.20    --   96.32  77.00 120.00   56
 21  ω     86.00 111.00   0.50    0.20    --   96.32  77.00 120.00   50
 22  ω     78.00 158.00   0.50    0.20    --   96.32 117.00  30.00  160
 23  ω     84.00 163.00   0.50    0.20    --   96.32 117.00   0.00  158
 24  ω     77.00 159.00   0.50    0.20    --   96.32 117.00 -90.00  164
 25  ω     64.00 105.00   0.50    0.20    --   43.99 138.00-120.00   82
 26  ω    -28.00  -2.00   0.50    0.20    --  -42.11 104.00-150.00   52
 27  ω    -66.00 -41.00   0.50    0.20    --  -42.11 104.00-150.00   50
 28  ω    -69.00 -17.00   0.50    0.20    --  -42.11 138.00-180.00  104
 29  ω    -78.00 -53.00   0.50    0.20    --  -94.45 145.00-180.00   50
 30  ω   -117.00 -28.00   0.50    0.20    --  -94.45  77.00-150.00  178
 31  ω    -77.00 -21.00   0.50    0.20    --  -94.45  96.00 -90.00  112
 32  ω   -111.00 -85.00   0.50    0.20    --  -42.11 -21.00   0.00   52
 33  ω    -66.00 -33.00   0.50    0.20    --  -42.11 -21.00   0.00   66
 34  ω    -67.00 -38.00   0.50    0.20    --  -42.11 -68.00 -53.00   58
 35  ω    -18.00   7.00   0.50    0.20    --   43.99 -32.00 -60.00   50
 36  ω    -90.00 -65.00   0.50    0.20    --  -42.11-138.00-120.00   50
 37  ω   -106.00 -81.00   0.50    0.20    --  -42.11 -68.00 -53.00   50
 38  ω    -99.00 -73.00   0.50    0.20    --  -42.11 -32.00 -60.00   52
 39  ω   -115.00 -84.00   0.50    0.20    --  -94.45 -25.00-120.00   62
 40  ω   -143.00-117.00   0.50    0.20    --  -94.45 -25.00-120.00   52
 41  ω   -162.00-120.00   0.50    0.20    --  -94.45 -33.00-150.00   84
 42  ω   -140.00-115.00   0.50    0.20    --  -94.45 -68.00 -53.00   50
 43  ω   -132.00 -74.00   0.50    0.20    --  -94.45 -68.00   0.00  116
 44  ω   -160.00-108.00   0.50    0.20    --  -94.45 -96.00  30.00  104
 45  ω   -158.00 -81.00   0.50    0.20    --  -94.45 -96.00  60.00  154
 46  ω    -86.00 -61.00   0.50    0.20    --  -42.11-138.00 120.00   50
 47  ω     -3.00  23.00   0.50    0.20    --  -42.11  68.00  80.00   52
 48  ω    -51.00 -26.00   0.50    0.20    --  -42.11 138.00 120.00   50
 49  ω    -42.00  -7.00   0.50    0.20    --  -42.11  68.00  80.00   70
 50  ω    -96.00 -57.00   0.50    0.20    --  -42.11 138.00 120.00   78
 51  ω   -109.00 -75.00   0.50    0.20    --  -94.45  68.00  80.00   68
 52  ω   -104.00 -48.00   0.50    0.20    --  -94.45  96.00  60.00  112
 53  ω     28.00  54.00   0.50    0.20    --   43.99-104.00-180.00   52
 54  ω   -124.00 -89.00   0.50    0.20    --  -94.45 145.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816093000
_diffrn_orient_matrix_UB_12      0.1098448000
_diffrn_orient_matrix_UB_13      0.0960223000
_diffrn_orient_matrix_UB_21      0.0684569000
_diffrn_orient_matrix_UB_22      -0.0849522000
_diffrn_orient_matrix_UB_23      0.0225495000
_diffrn_orient_matrix_UB_31      0.0901000000
_diffrn_orient_matrix_UB_32      0.0257084000
_diffrn_orient_matrix_UB_33      -0.0807057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15824
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0490
_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)+(0.1068P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5459
_reflns_number_total             5916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00044k2.cif
_cod_data_source_block           cd1
_cod_depositor_comments
'Adding full bibliography for 7249882--7249885.cif.'
_cod_original_cell_volume        1627.74(7)
_cod_database_code               7249883
_shelx_shelxl_version_number     2018/3
_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   0.476
_shelx_estimated_absorpt_t_min   0.421
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Others
 Fixed Sof: O3W(0.5) H3WA(0.5) H3WB(0.5) O4W(0.5) H4WA(0.5) H4WB(0.5) O5W(0.5)
 H5WA(0.5) H5WB(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 2.590
_oxdiff_exptl_absorpt_empirical_full_min 0.439
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.30782(2) 0.24105(2) -0.14630(2) 0.04805(13) Uani 1 1 d . . . . .
O1 O 0.4876(3) 0.3622(3) 0.8223(3) 0.0755(9) Uani 1 1 d . . . . .
O2 O 0.3749(4) 0.2203(4) 0.6808(3) 0.1065(15) Uani 1 1 d . . . . .
O3 O 0.6988(7) -0.0414(4) 0.1816(4) 0.134(2) Uani 1 1 d . . . . .
O4 O 0.8527(4) -0.0551(4) 0.2624(5) 0.1125(17) Uani 1 1 d . . . . .
N1 N 1.1825(3) 0.3575(3) 0.8520(3) 0.0522(7) Uani 1 1 d . . . . .
N2 N 1.0539(3) 0.4267(3) 0.7807(3) 0.0502(7) Uani 1 1 d . . . . .
N3 N 0.3541(3) 0.2794(3) 0.0342(3) 0.0541(7) Uani 1 1 d . . . . .
N4 N 0.4474(3) 0.3147(3) 0.1983(3) 0.0542(7) Uani 1 1 d . . . . .
C1 C 1.1058(3) 0.3354(3) 0.7669(3) 0.0514(8) Uani 1 1 d . . . . .
H1 H 1.088954 0.264517 0.703952 0.062 Uiso 1 1 calc R U . . .
C2 C 1.1829(3) 0.4716(3) 0.9277(3) 0.0509(8) Uani 1 1 d . . . . .
C3 C 1.2474(4) 0.5396(4) 1.0321(3) 0.0621(10) Uani 1 1 d . . . . .
H3 H 1.303311 0.511700 1.061540 0.074 Uiso 1 1 calc R U . . .
C4 C 1.2252(5) 0.6490(4) 1.0895(4) 0.0757(12) Uani 1 1 d . . . . .
H4 H 1.268108 0.696910 1.158850 0.091 Uiso 1 1 calc R U . . .
C5 C 1.1395(5) 0.6910(5) 1.0466(4) 0.0771(13) Uani 1 1 d . . . . .
H5 H 1.125279 0.764821 1.089032 0.092 Uiso 1 1 calc R U . . .
C6 C 1.0759(4) 0.6251(4) 0.9430(4) 0.0658(10) Uani 1 1 d . . . . .
H6 H 1.018955 0.652606 0.914351 0.079 Uiso 1 1 calc R U . . .
C7 C 1.1009(3) 0.5168(3) 0.8843(3) 0.0504(8) Uani 1 1 d . . . . .
C8 C 0.9722(3) 0.4334(3) 0.6984(3) 0.0469(7) Uani 1 1 d . . . . .
C9 C 0.8769(3) 0.3319(3) 0.6408(3) 0.0438(7) Uani 1 1 d . . . . .
H9 H 0.863617 0.259646 0.654757 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8021(3) 0.3420(3) 0.5613(3) 0.0404(6) Uani 1 1 d . . . . .
C11 C 0.8244(3) 0.4504(3) 0.5405(3) 0.0424(7) Uani 1 1 d . . . . .
C12 C 0.9189(3) 0.5509(3) 0.5985(3) 0.0503(8) Uani 1 1 d . . . . .
H12 H 0.932130 0.623006 0.584275 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9944(3) 0.5424(3) 0.6788(3) 0.0528(8) Uani 1 1 d . . . . .
H13 H 1.059057 0.608987 0.719134 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7328(3) 0.4328(3) 0.4517(3) 0.0438(7) Uani 1 1 d . . . . .
C15 C 0.7205(3) 0.5105(3) 0.3962(3) 0.0529(8) Uani 1 1 d . . . . .
H15 H 0.774021 0.588366 0.415814 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6265(3) 0.4685(4) 0.3112(3) 0.0546(8) Uani 1 1 d . . . . .
H16 H 0.617960 0.517800 0.271886 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5452(3) 0.3533(3) 0.2845(3) 0.0503(8) Uani 1 1 d . . . . .
C18 C 0.5566(3) 0.2755(3) 0.3391(3) 0.0477(7) Uani 1 1 d . . . . .
H18 H 0.501958 0.198314 0.320063 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6518(3) 0.3159(3) 0.4228(3) 0.0423(7) Uani 1 1 d . . . . .
C20 C 0.6880(3) 0.2482(3) 0.4922(3) 0.0406(7) Uani 1 1 d . . . . .
C21 C 0.4578(3) 0.3239(4) 0.0978(3) 0.0552(9) Uani 1 1 d . . . . .
H21 H 0.530555 0.358197 0.076182 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3275(3) 0.2583(4) 0.1989(3) 0.0519(8) Uani 1 1 d . . . . .
C23 C 0.2639(4) 0.2258(4) 0.2797(4) 0.0652(10) Uani 1 1 d . . . . .
H23 H 0.301195 0.242561 0.349719 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1420(4) 0.1673(5) 0.2483(5) 0.0797(14) Uani 1 1 d . . . . .
H24 H 0.096763 0.142322 0.298907 0.096 Uiso 1 1 calc R U . . .
C25 C 0.0837(4) 0.1437(5) 0.1456(5) 0.0790(13) Uani 1 1 d . . . . .
H25 H 0.001232 0.104126 0.129481 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1453(4) 0.1777(5) 0.0669(4) 0.0688(11) Uani 1 1 d . . . . .
H26 H 0.106294 0.162846 -0.001980 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2699(3) 0.2359(4) 0.0952(3) 0.0539(8) Uani 1 1 d . . . . .
C28 C 0.7088(3) 0.1249(3) 0.4193(3) 0.0492(8) Uani 1 1 d . . . . .
H28A H 0.734320 0.087270 0.467377 0.059 Uiso 1 1 calc R U . . .
H28B H 0.632187 0.070923 0.377505 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8023(5) 0.1336(4) 0.3384(4) 0.0743(13) Uani 1 1 d . . . . .
H29A H 0.788904 0.186317 0.300349 0.089 Uiso 1 1 calc R U . . .
H29B H 0.883326 0.167825 0.377834 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7885(6) 0.0057(5) 0.2560(5) 0.0842(17) Uani 1 1 d . . . . .
C31 C 0.5904(3) 0.2197(3) 0.5661(3) 0.0475(7) Uani 1 1 d . . . . .
H31A H 0.516011 0.167428 0.519210 0.057 Uiso 1 1 calc R U . . .
H31B H 0.616290 0.174214 0.606341 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5642(4) 0.3323(4) 0.6486(4) 0.0647(11) Uani 1 1 d . . . . .
H32A H 0.639048 0.386507 0.693742 0.078 Uiso 1 1 calc R U . . .
H32B H 0.534410 0.375931 0.608599 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4726(4) 0.3018(4) 0.7230(4) 0.0600(10) Uani 1 1 d . . . . .
O1W O 0.7742(10) -0.1453(9) 0.5056(8) 0.230(4) Uani 1 1 d . U . . .
H1WA H 0.788201 -0.118225 0.453497 0.346 Uiso 1 1 d R U . . .
H1WB H 0.697231 -0.147605 0.495367 0.346 Uiso 1 1 d R U . . .
O3W O 0.5855(12) 0.0328(12) 0.8314(14) 0.166(5) Uani 0.5 1 d . U P . .
H3WA H 0.564334 -0.011166 0.870246 0.249 Uiso 0.5 1 d R U P . .
H3WB H 0.614154 0.105074 0.878426 0.249 Uiso 0.5 1 d R U P . .
O4W O 0.7235(14) 0.0548(12) 0.6903(12) 0.165(5) Uani 0.5 1 d . U P . .
H4WA H 0.702947 0.078750 0.755213 0.248 Uiso 0.5 1 d R U P . .
H4WB H 0.707797 -0.022600 0.671163 0.248 Uiso 0.5 1 d R U P . .
O5W O 0.6588(16) 0.1213(16) 1.0584(15) 0.204(7) Uani 0.5 1 d . U P . .
H5WA H 0.721082 0.122708 1.095823 0.305 Uiso 0.5 1 d R U P . .
H5WB H 0.616142 0.080498 1.092733 0.305 Uiso 0.5 1 d R U P . .
O2W O 0.9780(15) 0.0487(15) 0.5937(15) 0.198(6) Uani 0.5 1 d . U P . .
H2WA H 1.033393 0.037329 0.629911 0.297 Uiso 0.5 1 d R U P . .
H2WB H 0.914203 -0.004741 0.594641 0.297 Uiso 0.5 1 d R U P . .
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
_geom_angle_publ_flag
O1 Cd1 O4 135.30(13) 1_554 2_655 ?
O1 Cd1 C30 125.90(13) 1_554 2_655 ?
O2 Cd1 O1 54.43(11) 1_554 1_554 ?
O2 Cd1 O4 81.08(14) 1_554 2_655 ?
O2 Cd1 C30 79.87(14) 1_554 2_655 ?
O3 Cd1 O1 115.6(2) 2_655 1_554 ?
O3 Cd1 O2 88.67(18) 2_655 1_554 ?
O3 Cd1 O4 52.38(19) 2_655 2_655 ?
O3 Cd1 C30 27.34(19) 2_655 2_655 ?
O4 Cd1 C30 25.71(18) 2_655 2_655 ?
N1 Cd1 O1 99.79(12) 1_454 1_554 ?
N1 Cd1 O2 98.14(16) 1_454 1_554 ?
N1 Cd1 O3 140.0(2) 1_454 2_655 ?
N1 Cd1 O4 89.66(13) 1_454 2_655 ?
N1 Cd1 C30 115.32(17) 1_454 2_655 ?
N3 Cd1 O1 99.10(11) . 1_554 ?
N3 Cd1 O2 148.13(14) . 1_554 ?
N3 Cd1 O3 88.35(15) . 2_655 ?
N3 Cd1 O4 120.79(15) . 2_655 ?
N3 Cd1 N1 104.37(12) . 1_454 ?
N3 Cd1 C30 109.49(16) . 2_655 ?
C33 O1 Cd1 92.9(2) . 1_556 ?
C33 O2 Cd1 92.5(3) . 1_556 ?
C30 O3 Cd1 96.9(4) . 2_655 ?
C30 O4 Cd1 89.1(4) . 2_655 ?
C1 N1 Cd1 123.8(3) . 1_656 ?
C1 N1 C2 106.4(3) . . ?
C2 N1 Cd1 129.1(2) . 1_656 ?
C1 N2 C7 107.5(3) . . ?
C1 N2 C8 125.6(3) . . ?
C7 N2 C8 126.7(3) . . ?
C21 N3 Cd1 131.9(3) . . ?
C21 N3 C27 105.8(3) . . ?
C27 N3 Cd1 121.4(2) . . ?
C21 N4 C17 125.4(3) . . ?
C21 N4 C22 106.8(3) . . ?
C22 N4 C17 127.7(3) . . ?
N1 C1 N2 112.4(3) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
N1 C2 C3 130.9(4) . . ?
N1 C2 C7 108.9(3) . . ?
C3 C2 C7 120.2(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.6(4) . . ?
C7 C6 H6 121.7 . . ?
N2 C7 C2 104.7(3) . . ?
C6 C7 N2 132.6(4) . . ?
C6 C7 C2 122.5(4) . . ?
C9 C8 N2 119.5(3) . . ?
C9 C8 C13 122.4(3) . . ?
C13 C8 N2 118.0(3) . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(3) . . ?
C10 C9 H9 121.3 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 C20 128.0(3) . . ?
C11 C10 C20 111.5(3) . . ?
C10 C11 C14 108.0(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 C14 130.4(3) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C11 130.3(3) . . ?
C15 C14 C19 120.9(3) . . ?
C19 C14 C11 108.8(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 N4 118.7(3) . . ?
C18 C17 N4 119.6(3) . . ?
C18 C17 C16 121.7(3) . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C20 110.4(3) . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 C20 129.1(3) . . ?
C10 C20 C19 101.1(2) . . ?
C10 C20 C28 113.7(3) . . ?
C10 C20 C31 111.1(3) . . ?
C19 C20 C28 111.9(3) . . ?
C19 C20 C31 111.9(3) . . ?
C31 C20 C28 107.2(3) . . ?
N3 C21 N4 112.6(3) . . ?
N3 C21 H21 123.7 . . ?
N4 C21 H21 123.7 . . ?
N4 C22 C23 132.5(4) . . ?
N4 C22 C27 105.7(3) . . ?
C27 C22 C23 121.8(4) . . ?
C22 C23 H23 122.3 . . ?
C24 C23 C22 115.5(4) . . ?
C24 C23 H23 122.3 . . ?
C23 C24 H24 118.3 . . ?
C23 C24 C25 123.4(4) . . ?
C25 C24 H24 118.3 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.0(4) . . ?
C27 C26 H26 121.5 . . ?
N3 C27 C22 109.0(3) . . ?
N3 C27 C26 130.0(4) . . ?
C22 C27 C26 121.1(4) . . ?
C20 C28 H28A 108.4 . . ?
C20 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C20 115.3(3) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 C28 107.9(3) . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
O3 C30 Cd1 55.8(3) . 2_655 ?
O3 C30 C29 117.9(6) . . ?
O4 C30 Cd1 65.2(3) . 2_655 ?
O4 C30 O3 118.7(5) . . ?
O4 C30 C29 123.2(7) . . ?
C29 C30 Cd1 159.2(3) . 2_655 ?
C20 C31 H31A 108.7 . . ?
C20 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C20 114.2(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.9(3) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
O1 C33 Cd1 60.1(2) . 1_556 ?
O1 C33 O2 119.6(4) . . ?
O1 C33 C32 120.9(4) . . ?
O2 C33 Cd1 59.9(2) . 1_556 ?
O2 C33 C32 119.2(4) . . ?
C32 C33 Cd1 178.6(3) . 1_556 ?
H1WA O1W H1WB 89.3 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 87.8 . . ?
H2WA O2W H2WB 104.5 . . ?
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
Cd1 O1 2.345(3) 1_554 ?
Cd1 O2 2.339(3) 1_554 ?
Cd1 O3 2.280(4) 2_655 ?
Cd1 O4 2.485(4) 2_655 ?
Cd1 N1 2.261(3) 1_454 ?
Cd1 N3 2.250(3) . ?
Cd1 C30 2.737(5) 2_655 ?
O1 C33 1.224(5) . ?
O2 C33 1.255(5) . ?
O3 C30 1.266(8) . ?
O4 C30 1.187(7) . ?
N1 C1 1.306(5) . ?
N1 C2 1.389(5) . ?
N2 C1 1.346(5) . ?
N2 C7 1.395(5) . ?
N2 C8 1.445(4) . ?
N3 C21 1.311(5) . ?
N3 C27 1.379(5) . ?
N4 C17 1.435(5) . ?
N4 C21 1.352(5) . ?
N4 C22 1.376(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(5) . ?
C2 C7 1.399(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(6) . ?
C8 C9 1.385(5) . ?
C8 C13 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 C11 1.393(4) . ?
C10 C20 1.519(4) . ?
C11 C12 1.375(5) . ?
C11 C14 1.466(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(5) . ?
C14 C19 1.401(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.526(4) . ?
C20 C28 1.546(4) . ?
C20 C31 1.540(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(5) . ?
C22 C27 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.404(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.527(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.518(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.507(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8836 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8498 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8497 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8499 . ?
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
Cd1 O1 C33 O2 7.5(5) 1_556 . . . ?
Cd1 O1 C33 C32 -178.9(4) 1_556 . . . ?
Cd1 O2 C33 O1 -7.5(5) 1_556 . . . ?
Cd1 O2 C33 C32 178.8(4) 1_556 . . . ?
Cd1 O3 C30 O4 18.2(6) 2_655 . . . ?
Cd1 O3 C30 C29 -156.8(3) 2_655 . . . ?
Cd1 O4 C30 O3 -16.5(5) 2_655 . . . ?
Cd1 O4 C30 C29 158.2(4) 2_655 . . . ?
Cd1 N1 C1 N2 -171.3(2) 1_656 . . . ?
Cd1 N1 C2 C3 -9.9(6) 1_656 . . . ?
Cd1 N1 C2 C7 170.9(3) 1_656 . . . ?
Cd1 N3 C21 N4 -170.4(3) . . . . ?
Cd1 N3 C27 C22 171.7(3) . . . . ?
Cd1 N3 C27 C26 -8.4(6) . . . . ?
N1 C2 C3 C4 -177.8(4) . . . . ?
N1 C2 C7 N2 -0.8(4) . . . . ?
N1 C2 C7 C6 176.1(4) . . . . ?
N2 C8 C9 C10 -178.9(3) . . . . ?
N2 C8 C13 C12 178.6(3) . . . . ?
N4 C17 C18 C19 -179.5(3) . . . . ?
N4 C22 C23 C24 -178.8(5) . . . . ?
N4 C22 C27 N3 -0.6(4) . . . . ?
N4 C22 C27 C26 179.5(4) . . . . ?
C1 N1 C2 C3 179.9(4) . . . . ?
C1 N1 C2 C7 0.8(4) . . . . ?
C1 N2 C7 C2 0.5(4) . . . . ?
C1 N2 C7 C6 -175.9(4) . . . . ?
C1 N2 C8 C9 47.3(5) . . . . ?
C1 N2 C8 C13 -131.4(4) . . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C2 C7 N2 180.0(3) . . . . ?
C3 C2 C7 C6 -3.2(6) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 N2 178.4(4) . . . . ?
C5 C6 C7 C2 2.5(6) . . . . ?
C7 N2 C1 N1 -0.1(4) . . . . ?
C7 N2 C8 C9 -138.2(4) . . . . ?
C7 N2 C8 C13 43.0(5) . . . . ?
C7 C2 C3 C4 1.2(6) . . . . ?
C8 N2 C1 N1 175.3(3) . . . . ?
C8 N2 C7 C2 -174.7(3) . . . . ?
C8 N2 C7 C6 8.8(7) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C8 C9 C10 C20 -175.8(3) . . . . ?
C9 C8 C13 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C10 C11 C14 178.8(3) . . . . ?
C9 C10 C20 C19 -179.7(3) . . . . ?
C9 C10 C20 C28 -59.7(4) . . . . ?
C9 C10 C20 C31 61.4(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C10 C11 C14 C15 -175.3(4) . . . . ?
C10 C11 C14 C19 2.9(4) . . . . ?
C10 C20 C28 C29 -57.5(4) . . . . ?
C10 C20 C31 C32 51.6(4) . . . . ?
C11 C10 C20 C19 3.4(3) . . . . ?
C11 C10 C20 C28 123.4(3) . . . . ?
C11 C10 C20 C31 -115.5(3) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C11 C14 C15 C16 177.5(4) . . . . ?
C11 C14 C19 C18 -179.2(3) . . . . ?
C11 C14 C19 C20 -0.7(4) . . . . ?
C12 C11 C14 C15 4.6(7) . . . . ?
C12 C11 C14 C19 -177.2(4) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C14 C11 C12 C13 -179.2(4) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C14 C19 C20 C10 -1.5(3) . . . . ?
C14 C19 C20 C28 -122.8(3) . . . . ?
C14 C19 C20 C31 116.8(3) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C15 C14 C19 C20 177.7(3) . . . . ?
C15 C16 C17 N4 178.3(4) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 N4 C21 N3 178.8(4) . . . . ?
C17 N4 C22 C23 2.5(7) . . . . ?
C17 N4 C22 C27 -178.1(4) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C17 C18 C19 C20 -177.4(3) . . . . ?
C18 C19 C20 C10 176.7(3) . . . . ?
C18 C19 C20 C28 55.4(5) . . . . ?
C18 C19 C20 C31 -65.0(4) . . . . ?
C19 C14 C15 C16 -0.5(6) . . . . ?
C19 C20 C28 C29 56.2(4) . . . . ?
C19 C20 C31 C32 -60.5(4) . . . . ?
C20 C10 C11 C12 176.0(3) . . . . ?
C20 C10 C11 C14 -4.0(4) . . . . ?
C20 C28 C29 C30 -166.1(4) . . . . ?
C20 C31 C32 C33 -177.4(3) . . . . ?
C21 N3 C27 C22 1.0(4) . . . . ?
C21 N3 C27 C26 -179.1(5) . . . . ?
C21 N4 C17 C16 47.2(6) . . . . ?
C21 N4 C17 C18 -132.8(4) . . . . ?
C21 N4 C22 C23 -179.4(4) . . . . ?
C21 N4 C22 C27 -0.1(4) . . . . ?
C22 N4 C17 C16 -135.1(4) . . . . ?
C22 N4 C17 C18 44.9(6) . . . . ?
C22 N4 C21 N3 0.7(5) . . . . ?
C22 C23 C24 C25 -1.5(8) . . . . ?
C23 C22 C27 N3 178.9(4) . . . . ?
C23 C22 C27 C26 -1.0(6) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C24 C25 C26 C27 0.7(8) . . . . ?
C25 C26 C27 N3 179.8(5) . . . . ?
C25 C26 C27 C22 -0.3(7) . . . . ?
C27 N3 C21 N4 -1.1(5) . . . . ?
C27 C22 C23 C24 1.9(7) . . . . ?
C28 C20 C31 C32 176.4(3) . . . . ?
C28 C29 C30 Cd1 8.3(16) . . . 2_655 ?
C28 C29 C30 O3 75.0(6) . . . . ?
C28 C29 C30 O4 -99.8(6) . . . . ?
C31 C20 C28 C29 179.3(4) . . . . ?
C31 C32 C33 O1 136.9(5) . . . . ?
C31 C32 C33 O2 -49.5(6) . . . . ?
