#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130030.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_7130030
loop_
_publ_author_name
'Siqin, Wu'
'Zhou, Bo'
'Fang, Xiaoyu'
'Yan, Dongpeng'
_publ_section_title
;
 Chelation-activated ultralong room-temperature phosphorescence and
 thermo-/excitation-dependent persistent luminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01485H
_journal_year                    2022
_chemical_formula_moiety         'C21 H17 Cd N5 O11'
_chemical_formula_sum            'C21 H17 Cd N5 O11'
_chemical_formula_weight         627.80
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.388(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4639(4)
_cell_length_b                   14.5590(4)
_cell_length_c                   14.1126(4)
_cell_measurement_reflns_used    10021
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7140
_cell_measurement_theta_min      4.3530
_cell_volume                     2316.83(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00 114.00   0.50    0.05    --   46.95  61.00 -83.00  112
  2  ω     89.00 159.00   0.50    0.06    --  104.75  61.00 -83.00  140
  3  ω    117.00 177.00   0.50    0.06    --  104.75  45.00-150.00  120
  4  ω     93.00 177.00   0.50    0.06    --  104.75  15.00-180.00  168
  5  ω     38.00  72.00   0.50    0.06    --  104.75 -61.00 -60.00   68
  6  ω     32.00  62.00   0.50    0.06    --  104.75 -77.00  30.00   60
  7  ω     76.00 108.00   0.50    0.06    --  104.75 -77.00  30.00   64
  8  ω     33.00  73.00   0.50    0.06    --  104.75 -61.00 137.00   80
  9  ω    -25.00  62.00   0.50    0.05    --   46.95 -61.00 137.00  174
 10  ω     36.00  72.00   0.50    0.06    --  104.75 -61.00-180.00   72
 11  ω     71.00 104.00   0.50    0.06    --  104.75 -94.00 -90.00   66
 12  ω    -57.00  25.00   0.50    0.05    --  -46.95  61.00 -83.00  164
 13  ω    -67.00 -39.00   0.50    0.06    -- -102.00  61.00 -90.00   56
 14  ω    -61.00 -36.00   0.50    0.06    -- -102.00  61.00-150.00   50
 15  ω    -62.00 -29.00   0.50    0.06    -- -102.00  61.00 -83.00   66
 16  ω    -69.00 -44.00   0.50    0.06    -- -102.00  61.00-120.00   50
 17  ω    -68.00 -29.00   0.50    0.06    -- -102.00  61.00 -30.00   78
 18  ω    -54.00 -29.00   0.50    0.06    -- -102.00  61.00  30.00   50
 19  ω    -56.00 -31.00   0.50    0.06    -- -102.00  61.00 120.00   50
 20  ω   -158.00-132.00   0.50    0.06    -- -102.00 -45.00  30.00   52
 21  ω   -168.00-143.00   0.50    0.06    -- -102.00 -61.00 137.00   50
 22  ω    -99.00 -74.00   0.50    0.05    --  -46.95 -61.00 137.00   50
 23  ω   -130.00 -91.00   0.50    0.06    -- -102.00 -45.00  30.00   78
 24  ω   -115.00 -74.00   0.50    0.05    --  -46.95-125.00 -90.00   82
 25  ω   -118.00 -89.00   0.50    0.05    --  -46.95-125.00-120.00   58
 26  ω   -169.00-119.00   0.50    0.06    -- -102.00 -94.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1035827000
_diffrn_orient_matrix_UB_12      -0.0679749000
_diffrn_orient_matrix_UB_13      0.0018239000
_diffrn_orient_matrix_UB_21      -0.0169523000
_diffrn_orient_matrix_UB_22      -0.0343796000
_diffrn_orient_matrix_UB_23      0.0998306000
_diffrn_orient_matrix_UB_31      -0.0874708000
_diffrn_orient_matrix_UB_32      -0.0734277000
_diffrn_orient_matrix_UB_33      -0.0484710000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.268
_diffrn_reflns_theta_min         4.401
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0543
_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)+(0.0839P)²+6.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4290
_reflns_number_total             4672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01485h2.cif
_cod_data_source_block           20201201-5
_cod_depositor_comments
;

2025-03-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.55 H2.06 Cd0.12 N0.61 O1.33'
_cod_original_formula_weight         76.10
_cod_original_formula_moiety         '0.121(C21 H17 Cd N5 O11)'
_cod_original_formula_units_Z            33
_cod_original_cell_volume        2316.85(13)
_cod_database_code               7130030
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHONCd
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C26(H26),
 C29(H29), C30(H30), C33(H33)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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 2.697
_oxdiff_exptl_absorpt_empirical_full_min 0.630
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.05299(3) 0.23632(2) 0.85419(2) 0.03636(15) Uani 1 1 d . . . . .
O4 O 0.0587(4) 0.1771(2) 0.6874(2) 0.0496(9) Uani 1 1 d . . . . .
N6 N 0.1144(4) 0.3650(3) 0.9503(3) 0.0355(8) Uani 1 1 d . . . . .
O7 O 0.1027(3) 0.0565(2) 0.6043(2) 0.0444(8) Uani 1 1 d . . . . .
O8 O 0.1490(3) 0.0382(3) 1.1036(2) 0.0469(9) Uani 1 1 d . . . . .
O9 O 0.2359(4) -0.1838(2) 0.8583(3) 0.0459(8) Uani 1 1 d . . . . .
H9 H 0.232443 -0.203503 0.803371 0.069 Uiso 1 1 calc R U . . .
O10 O 0.0813(4) 0.1629(3) 1.0190(3) 0.0492(9) Uani 1 1 d . . . . .
N11 N 0.0150(3) 0.3690(3) 0.7580(3) 0.0338(8) Uani 1 1 d . . . . .
N13 N 0.1118(4) 0.0821(3) 0.8541(3) 0.0354(8) Uani 1 1 d . . . . .
C14 C 0.0460(4) 0.4501(3) 0.8037(3) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.1628(5) 0.3634(4) 1.0436(3) 0.0413(11) Uani 1 1 d . . . . .
H15 H 0.174440 0.306783 1.074387 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1697(4) -0.0473(3) 0.7688(4) 0.0378(10) Uani 1 1 d . . . . .
H16 H 0.179167 -0.073041 0.710364 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1819(4) -0.0553(3) 0.9399(4) 0.0392(11) Uani 1 1 d . . . . .
H17 H 0.199488 -0.086408 0.998339 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1975(4) -0.0978(3) 0.8545(3) 0.0369(10) Uani 1 1 d . . . . .
C19 C -0.0311(4) 0.3708(4) 0.6646(3) 0.0350(10) Uani 1 1 d . . . . .
H19 H -0.051560 0.315526 0.633012 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1281(4) 0.0407(3) 0.7729(3) 0.0348(10) Uani 1 1 d . . . . .
C21 C 0.0627(5) 0.6184(3) 0.8084(4) 0.0398(10) Uani 1 1 d . . . . .
H21 H 0.051077 0.674582 0.776844 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0198(4) 0.5346(3) 0.6567(3) 0.0352(10) Uani 1 1 d . . . . .
H23 H -0.031289 0.589472 0.622561 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0986(4) 0.4475(3) 0.9055(3) 0.0340(9) Uani 1 1 d . . . . .
C25 C 0.1395(4) 0.0345(3) 0.9361(3) 0.0345(10) Uani 1 1 d . . . . .
C26 C 0.1104(5) 0.6161(3) 0.9025(4) 0.0427(11) Uani 1 1 d . . . . .
H26 H 0.131369 0.670877 0.934944 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0292(4) 0.5347(3) 0.7556(3) 0.0341(9) Uani 1 1 d . . . . .
C28 C 0.1298(5) 0.5310(3) 0.9540(3) 0.0390(10) Uani 1 1 d . . . . .
C29 C -0.0502(4) 0.4528(3) 0.6117(3) 0.0366(10) Uani 1 1 d . . . . .
H29 H -0.083263 0.451401 0.546507 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1969(5) 0.4427(4) 1.0972(4) 0.0456(12) Uani 1 1 d . . . . .
H30 H 0.230648 0.438714 1.162093 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0928(5) 0.0995(3) 0.6842(3) 0.0382(10) Uani 1 1 d . . . . .
C33 C 0.1797(5) 0.5265(4) 1.0524(4) 0.0443(12) Uani 1 1 d . . . . .
H33 H 0.200975 0.580128 1.087025 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1205(4) 0.0855(3) 1.0236(3) 0.0386(10) Uani 1 1 d . . . . .
C35 C 0.0628(6) 0.1118(4) 0.5173(4) 0.0551(14) Uani 1 1 d . . . . .
H35A H 0.062816 0.074507 0.461146 0.083 Uiso 1 1 calc R U . . .
H35B H 0.115604 0.162857 0.516345 0.083 Uiso 1 1 calc R U . . .
H35C H -0.015919 0.134091 0.517462 0.083 Uiso 1 1 calc R U . . .
C36 C 0.1407(6) 0.0879(5) 1.1918(4) 0.0604(16) Uani 1 1 d . . . . .
H36A H 0.068567 0.122850 1.182453 0.091 Uiso 1 1 calc R U . . .
H36B H 0.207264 0.128655 1.207511 0.091 Uiso 1 1 calc R U . . .
H36C H 0.140979 0.044988 1.243457 0.091 Uiso 1 1 calc R U . . .
O O -0.1378(5) 0.2479(4) 0.8999(4) 0.0743(15) Uani 1 1 d . . . . .
N1 N 0.3419(4) 0.2444(3) 0.8807(3) 0.0408(10) Uani 1 1 d . . . . .
N3 N -0.2013(4) 0.2092(4) 0.8308(3) 0.0530(12) Uani 1 1 d . . . . .
O2 O -0.1442(5) 0.1788(5) 0.7693(4) 0.0938(19) Uani 1 1 d . . . . .
O1 O -0.3068(5) 0.2024(6) 0.8207(5) 0.111(2) Uani 1 1 d . . . . .
O3 O 0.2477(3) 0.2559(2) 0.8152(3) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.4379(4) 0.2708(3) 0.8625(3) 0.0520(10) Uani 1 1 d . . . . .
O5 O 0.3293(4) 0.2071(3) 0.9570(3) 0.0548(10) 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 0.0181 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
O4 Cd1 O10 134.00(12) . . ?
N6 Cd1 O4 139.29(13) . . ?
N6 Cd1 O10 80.25(13) . . ?
N6 Cd1 N11 71.52(14) . . ?
N6 Cd1 O 88.93(15) . . ?
N6 Cd1 O2 134.01(18) . . ?
N6 Cd1 O3 81.02(13) . . ?
N11 Cd1 O4 77.02(12) . . ?
N11 Cd1 O10 148.98(13) . . ?
N11 Cd1 O 90.84(18) . . ?
N11 Cd1 O2 86.66(19) . . ?
N11 Cd1 O3 81.59(13) . . ?
N13 Cd1 O4 67.40(12) . . ?
N13 Cd1 N6 135.17(13) . . ?
N13 Cd1 O10 66.80(13) . . ?
N13 Cd1 N11 143.92(14) . . ?
N13 Cd1 O 110.13(17) . . ?
N13 Cd1 O2 85.06(19) . . ?
N13 Cd1 O3 80.51(13) . . ?
O Cd1 O4 117.06(16) . . ?
O Cd1 O10 75.75(18) . . ?
O Cd1 O2 50.44(18) . . ?
O Cd1 O3 168.92(16) . . ?
O2 Cd1 O4 67.16(17) . . ?
O2 Cd1 O10 104.69(18) . . ?
O3 Cd1 O4 69.25(13) . . ?
O3 Cd1 O10 106.85(13) . . ?
O3 Cd1 O2 136.35(17) . . ?
C31 O4 Cd1 114.9(3) . . ?
C15 N6 Cd1 125.8(3) . . ?
C15 N6 C24 118.3(4) . . ?
C24 N6 Cd1 116.0(3) . . ?
C31 O7 C35 113.3(4) . . ?
C34 O8 C36 115.4(5) . . ?
C18 O9 H9 109.5 . . ?
C34 O10 Cd1 115.3(3) . . ?
C14 N11 Cd1 115.7(3) . . ?
C19 N11 Cd1 126.0(3) . . ?
C19 N11 C14 118.3(4) . . ?
C20 N13 Cd1 121.1(3) . . ?
C25 N13 Cd1 121.3(3) . . ?
C25 N13 C20 117.4(4) . . ?
N11 C14 C24 118.1(4) . . ?
N11 C14 C27 122.1(4) . . ?
C27 C14 C24 119.8(4) . . ?
N6 C15 H15 118.5 . . ?
N6 C15 C30 123.1(5) . . ?
C30 C15 H15 118.5 . . ?
C18 C16 H16 120.6 . . ?
C20 C16 H16 120.6 . . ?
C20 C16 C18 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C25 C17 H17 120.6 . . ?
C25 C17 C18 118.7(4) . . ?
O9 C18 C16 123.5(5) . . ?
O9 C18 C17 118.5(4) . . ?
C17 C18 C16 118.0(5) . . ?
N11 C19 H19 118.6 . . ?
N11 C19 C29 122.7(5) . . ?
C29 C19 H19 118.6 . . ?
N13 C20 C16 124.0(4) . . ?
N13 C20 C31 113.4(4) . . ?
C16 C20 C31 122.6(4) . . ?
C26 C21 H21 119.6 . . ?
C26 C21 C27 120.9(4) . . ?
C27 C21 H21 119.6 . . ?
C27 C23 H23 120.5 . . ?
C29 C23 H23 120.5 . . ?
C29 C23 C27 119.0(4) . . ?
N6 C24 C14 118.7(4) . . ?
N6 C24 C28 122.5(4) . . ?
C28 C24 C14 118.7(4) . . ?
N13 C25 C17 123.2(5) . . ?
N13 C25 C34 114.3(4) . . ?
C17 C25 C34 122.5(4) . . ?
C21 C26 H26 119.3 . . ?
C21 C26 C28 121.4(5) . . ?
C28 C26 H26 119.3 . . ?
C14 C27 C21 119.4(4) . . ?
C14 C27 C23 118.3(4) . . ?
C23 C27 C21 122.3(4) . . ?
C24 C28 C26 119.8(4) . . ?
C33 C28 C24 117.6(4) . . ?
C33 C28 C26 122.7(5) . . ?
C19 C29 H29 120.3 . . ?
C23 C29 C19 119.4(4) . . ?
C23 C29 H29 120.3 . . ?
C15 C30 H30 120.6 . . ?
C33 C30 C15 118.9(5) . . ?
C33 C30 H30 120.6 . . ?
O4 C31 O7 124.1(4) . . ?
O4 C31 C20 123.0(5) . . ?
O7 C31 C20 113.0(4) . . ?
C28 C33 H33 120.1 . . ?
C30 C33 C28 119.7(5) . . ?
C30 C33 H33 120.1 . . ?
O8 C34 C25 113.6(4) . . ?
O10 C34 O8 124.5(5) . . ?
O10 C34 C25 121.9(4) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 O Cd1 101.0(4) . . ?
O6 N1 O3 118.0(5) . . ?
O6 N1 O5 124.4(4) . . ?
O5 N1 O3 117.6(5) . . ?
O N3 O2 113.4(5) . . ?
O1 N3 O 124.6(7) . . ?
O1 N3 O2 122.0(6) . . ?
N3 O2 Cd1 95.1(3) . . ?
N1 O3 Cd1 120.5(3) . . ?
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 O4 2.519(4) . ?
Cd1 N6 2.346(4) . ?
Cd1 O10 2.527(4) . ?
Cd1 N11 2.356(4) . ?
Cd1 N13 2.344(4) . ?
Cd1 O 2.396(6) . ?
Cd1 O2 2.504(5) . ?
Cd1 O3 2.411(4) . ?
O4 C31 1.199(6) . ?
N6 C15 1.334(6) . ?
N6 C24 1.354(6) . ?
O7 C31 1.313(6) . ?
O7 C35 1.470(6) . ?
O8 C34 1.313(6) . ?
O8 C36 1.457(7) . ?
O9 H9 0.8200 . ?
O9 C18 1.326(6) . ?
O10 C34 1.210(6) . ?
N11 C14 1.361(6) . ?
N11 C19 1.329(6) . ?
N13 C20 1.337(6) . ?
N13 C25 1.337(6) . ?
C14 C24 1.456(6) . ?
C14 C27 1.403(6) . ?
C15 H15 0.9300 . ?
C15 C30 1.397(7) . ?
C16 H16 0.9300 . ?
C16 C18 1.401(6) . ?
C16 C20 1.373(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C17 C25 1.393(7) . ?
C19 H19 0.9300 . ?
C19 C29 1.404(7) . ?
C20 C31 1.509(6) . ?
C21 H21 0.9300 . ?
C21 C26 1.342(7) . ?
C21 C27 1.443(7) . ?
C23 H23 0.9300 . ?
C23 C27 1.407(6) . ?
C23 C29 1.365(7) . ?
C24 C28 1.409(7) . ?
C25 C34 1.490(7) . ?
C26 H26 0.9300 . ?
C26 C28 1.433(7) . ?
C28 C33 1.404(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C33 1.372(7) . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O N3 1.242(7) . ?
N1 O3 1.299(6) . ?
N1 O6 1.236(7) . ?
N1 O5 1.238(6) . ?
N3 O2 1.258(8) . ?
N3 O1 1.196(7) . ?
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 O4 C31 O7 -179.6(4) . . . . ?
Cd1 O4 C31 C20 0.8(6) . . . . ?
Cd1 N6 C15 C30 -179.5(4) . . . . ?
Cd1 N6 C24 C14 0.0(6) . . . . ?
Cd1 N6 C24 C28 179.2(4) . . . . ?
Cd1 O10 C34 O8 175.2(4) . . . . ?
Cd1 O10 C34 C25 -5.6(6) . . . . ?
Cd1 N11 C14 C24 0.0(5) . . . . ?
Cd1 N11 C14 C27 179.7(3) . . . . ?
Cd1 N11 C19 C29 -179.4(3) . . . . ?
Cd1 N13 C20 C16 175.6(4) . . . . ?
Cd1 N13 C20 C31 -6.1(5) . . . . ?
Cd1 N13 C25 C17 -175.9(3) . . . . ?
Cd1 N13 C25 C34 4.5(5) . . . . ?
Cd1 O N3 O2 1.8(7) . . . . ?
Cd1 O N3 O1 -176.5(7) . . . . ?
N6 C15 C30 C33 0.2(9) . . . . ?
N6 C24 C28 C26 -179.8(5) . . . . ?
N6 C24 C28 C33 0.4(8) . . . . ?
N11 C14 C24 N6 0.0(7) . . . . ?
N11 C14 C24 C28 -179.3(4) . . . . ?
N11 C14 C27 C21 179.3(4) . . . . ?
N11 C14 C27 C23 -0.9(7) . . . . ?
N11 C19 C29 C23 0.5(7) . . . . ?
N13 C20 C31 O4 3.3(7) . . . . ?
N13 C20 C31 O7 -176.4(4) . . . . ?
N13 C25 C34 O8 -179.5(4) . . . . ?
N13 C25 C34 O10 1.2(7) . . . . ?
C14 N11 C19 C29 -0.7(7) . . . . ?
C14 C24 C28 C26 -0.6(7) . . . . ?
C14 C24 C28 C33 179.6(5) . . . . ?
C15 N6 C24 C14 179.9(5) . . . . ?
C15 N6 C24 C28 -0.9(7) . . . . ?
C15 C30 C33 C28 -0.7(9) . . . . ?
C16 C20 C31 O4 -178.4(5) . . . . ?
C16 C20 C31 O7 2.0(7) . . . . ?
C17 C25 C34 O8 0.9(7) . . . . ?
C17 C25 C34 O10 -178.4(5) . . . . ?
C18 C16 C20 N13 -0.2(7) . . . . ?
C18 C16 C20 C31 -178.4(4) . . . . ?
C18 C17 C25 N13 0.7(7) . . . . ?
C18 C17 C25 C34 -179.8(4) . . . . ?
C19 N11 C14 C24 -178.8(4) . . . . ?
C19 N11 C14 C27 0.9(7) . . . . ?
C20 N13 C25 C17 -1.2(7) . . . . ?
C20 N13 C25 C34 179.2(4) . . . . ?
C20 C16 C18 O9 178.6(4) . . . . ?
C20 C16 C18 C17 -0.3(7) . . . . ?
C21 C26 C28 C24 0.1(8) . . . . ?
C21 C26 C28 C33 179.9(5) . . . . ?
C24 N6 C15 C30 0.6(8) . . . . ?
C24 C14 C27 C21 -1.0(7) . . . . ?
C24 C14 C27 C23 178.8(4) . . . . ?
C24 C28 C33 C30 0.4(8) . . . . ?
C25 N13 C20 C16 1.0(7) . . . . ?
C25 N13 C20 C31 179.3(4) . . . . ?
C25 C17 C18 O9 -178.8(4) . . . . ?
C25 C17 C18 C16 0.1(7) . . . . ?
C26 C21 C27 C14 0.5(8) . . . . ?
C26 C21 C27 C23 -179.3(5) . . . . ?
C26 C28 C33 C30 -179.4(5) . . . . ?
C27 C14 C24 N6 -179.7(4) . . . . ?
C27 C14 C24 C28 1.0(7) . . . . ?
C27 C21 C26 C28 -0.1(8) . . . . ?
C27 C23 C29 C19 -0.5(7) . . . . ?
C29 C23 C27 C14 0.7(7) . . . . ?
C29 C23 C27 C21 -179.5(5) . . . . ?
C35 O7 C31 O4 -2.5(7) . . . . ?
C35 O7 C31 C20 177.1(4) . . . . ?
C36 O8 C34 O10 -5.4(7) . . . . ?
C36 O8 C34 C25 175.3(4) . . . . ?
O N3 O2 Cd1 -1.7(6) . . . . ?
O1 N3 O2 Cd1 176.6(6) . . . . ?
O6 N1 O3 Cd1 -167.3(3) . . . . ?
O5 N1 O3 Cd1 13.2(5) . . . . ?
