#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:38:39 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289445 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/78/7247879.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_7247879
loop_
_publ_author_name
'Chen, Chia-Ling'
'Wang, Song-Wei'
'Zhong, Shih-Ying'
'Chen, Jhy-Der'
_publ_section_title
;
 Cd(ii) coordination polymers constructed from tris-pyridyl-tris-amide and
 polycarboxylic acid: synthesis, structures and sensing properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              431
_journal_page_last               438
_journal_paper_doi               10.1039/D3CE01096A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C41 H36 Cd N6 O9'
_chemical_formula_weight         869.16
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-01 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0009(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6729(2)
_cell_length_b                   27.5687(4)
_cell_length_c                   13.9401(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.24
_cell_volume                     3900.94(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0498
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5760
_reflns_number_total             9706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01096a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247877--7247879.cif.
;
_cod_original_cell_volume        3900.93(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247879
_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_min   0.835
_shelx_estimated_absorpt_t_max   0.940
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
Cd Cd 0.98956(2) 0.04495(2) 0.30896(2) 0.02859(9) Uani 1 1 d . . . . .
O1 O 0.5514(3) 0.19148(10) 0.2839(2) 0.0622(9) Uani 1 1 d . . . . .
O2 O 0.2094(4) 0.14958(11) 0.5609(2) 0.0765(10) Uani 1 1 d . . . . .
O3 O 0.4518(3) 0.35954(10) 0.3778(2) 0.0627(9) Uani 1 1 d . . . . .
O4 O 1.1299(2) 0.10222(9) 0.2452(2) 0.0512(8) Uani 1 1 d . . . . .
O5 O 0.9426(2) 0.12668(8) 0.26103(19) 0.0406(6) Uani 1 1 d . . . . .
O6 O 1.3154(3) 0.49747(9) 0.1674(2) 0.0467(7) Uani 1 1 d . . . . .
O7 O 1.4728(2) 0.46459(8) 0.11849(19) 0.0391(6) Uani 1 1 d . . . . .
O8 O 1.0551(3) 0.07409(9) 0.47030(19) 0.0491(7) Uani 1 1 d . . . . .
H8B H 1.032184 0.103689 0.468817 0.059 Uiso 1 1 d R U . . .
H8C H 1.138693 0.073050 0.492577 0.059 Uiso 1 1 d R U . . .
O9 O 0.7207(3) 0.17946(10) 0.1752(2) 0.0608(9) Uani 1 1 d . . . . .
H9C H 0.789089 0.163400 0.206523 0.073 Uiso 1 1 d R U . . .
H9D H 0.664579 0.176390 0.206703 0.073 Uiso 1 1 d R U . . .
N1 N 0.7706(3) 0.03880(10) 0.3220(2) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.3962(3) 0.13489(11) 0.2730(2) 0.0364(7) Uani 1 1 d . . . . .
H2A H 0.328331 0.126626 0.290070 0.044 Uiso 1 1 calc R U . . .
N3 N 0.2081(3) 0.21955(12) 0.6394(2) 0.0450(9) Uani 1 1 d . . . . .
H3A H 0.221516 0.250333 0.640382 0.054 Uiso 1 1 calc R U . . .
N5 N 0.2638(3) 0.37069(11) 0.4148(2) 0.0438(8) Uani 1 1 d . . . . .
H5A H 0.208053 0.358376 0.441170 0.053 Uiso 1 1 calc R U . . .
N6 N 0.3990(3) 0.47967(11) 0.6404(2) 0.0380(8) Uani 1 1 d . . . . .
C1 C 0.7417(4) 0.00838(14) 0.3857(3) 0.0446(10) Uani 1 1 d . . . . .
H1A H 0.807721 -0.011834 0.424635 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6180(4) 0.00543(15) 0.3968(3) 0.0547(12) Uani 1 1 d . . . . .
H2B H 0.600976 -0.016482 0.441976 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5204(4) 0.03544(15) 0.3400(3) 0.0468(11) Uani 1 1 d . . . . .
H3B H 0.436267 0.034003 0.346430 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5474(3) 0.06758(12) 0.2737(3) 0.0322(8) Uani 1 1 d . . . . .
C5 C 0.6735(3) 0.06760(13) 0.2678(3) 0.0329(9) Uani 1 1 d . . . . .
H5B H 0.692783 0.089139 0.222951 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4451(3) 0.10186(13) 0.2112(3) 0.0383(9) Uani 1 1 d . . . . .
H6B H 0.482747 0.120581 0.167979 0.046 Uiso 1 1 calc R U . . .
H6C H 0.371905 0.083293 0.168272 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4533(3) 0.17740(14) 0.3040(3) 0.0378(9) Uani 1 1 d . . . . .
C8 C 0.3923(3) 0.20812(13) 0.3660(3) 0.0335(9) Uani 1 1 d . . . . .
C9 C 0.3320(3) 0.18870(13) 0.4316(3) 0.0344(9) Uani 1 1 d . . . . .
H9A H 0.324021 0.155224 0.435486 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2829(3) 0.21851(13) 0.4921(3) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.2898(3) 0.26841(13) 0.4831(3) 0.0352(9) Uani 1 1 d . . . . .
H11A H 0.254586 0.288484 0.521859 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3486(3) 0.28869(13) 0.4167(3) 0.0327(9) Uani 1 1 d . . . . .
C13 C 0.4019(3) 0.25835(13) 0.3600(3) 0.0366(9) Uani 1 1 d . . . . .
H13A H 0.444662 0.271755 0.317419 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2294(4) 0.19335(14) 0.5664(3) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.1625(4) 0.19795(16) 0.7183(3) 0.0539(12) Uani 1 1 d . . . . .
H15A H 0.107332 0.221194 0.738647 0.065 Uiso 1 1 calc R U . A 1
H15B H 0.108730 0.169808 0.690931 0.065 Uiso 1 1 calc R U . A 1
N4 N 0.4264(17) 0.1282(9) 0.8912(10) 0.194(8) Uani 0.744(9) 1 d . . P B 1
C16 C 0.2654(7) 0.1838(4) 0.8032(6) 0.057(2) Uani 0.744(9) 1 d . . P B 1
C17 C 0.3154(8) 0.2162(4) 0.8826(6) 0.090(3) Uani 0.744(9) 1 d . . P B 1
H17A H 0.277996 0.246870 0.879932 0.108 Uiso 0.744(9) 1 calc R U P B 1
C18 C 0.4201(11) 0.2032(6) 0.9650(7) 0.127(5) Uani 0.744(9) 1 d . . P B 1
H18A H 0.455718 0.224450 1.018352 0.153 Uiso 0.744(9) 1 calc R U P B 1
C19 C 0.4659(14) 0.1597(9) 0.9639(12) 0.125(5) Uani 0.744(9) 1 d . . P B 1
H19A H 0.533682 0.150070 1.020544 0.150 Uiso 0.744(9) 1 calc R U P B 1
C20 C 0.3315(13) 0.1427(7) 0.8155(10) 0.125(5) Uani 0.744(9) 1 d . . P B 1
H20A H 0.305621 0.121212 0.761514 0.150 Uiso 0.744(9) 1 calc R U P B 1
N4' N 0.481(2) 0.1379(13) 0.933(3) 0.074(5) Uani 0.256(9) 1 d . . P B 2
C16' C 0.278(3) 0.1560(16) 0.801(3) 0.074(5) Uani 0.256(9) 1 d . . P B 2
C17' C 0.2558(19) 0.1130(8) 0.7824(15) 0.057(6) Uani 0.256(9) 1 d . . P B 2
H17B H 0.181931 0.102338 0.731478 0.068 Uiso 0.256(9) 1 calc R U P B 2
C18' C 0.352(2) 0.0792(9) 0.845(2) 0.081(8) Uani 0.256(9) 1 d . . P B 2
H18B H 0.344634 0.045793 0.836252 0.097 Uiso 0.256(9) 1 calc R U P B 2
C19' C 0.454(2) 0.1002(11) 0.9168(19) 0.074(5) Uani 0.256(9) 1 d . . P B 2
H19B H 0.511088 0.078357 0.959812 0.089 Uiso 0.256(9) 1 calc R U P B 2
C20' C 0.3922(19) 0.1747(11) 0.871(2) 0.074(5) Uani 0.256(9) 1 d . . P B 2
H20B H 0.410207 0.207700 0.877986 0.089 Uiso 0.256(9) 1 calc R U P B 2
C21 C 0.3619(4) 0.34285(14) 0.4022(3) 0.0402(10) Uani 1 1 d . . . . .
C22 C 0.2522(4) 0.42145(14) 0.3841(3) 0.0502(11) Uani 1 1 d . . . . .
H22A H 0.159626 0.428534 0.351950 0.060 Uiso 1 1 calc R U . . .
H22B H 0.296631 0.425634 0.333561 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3061(4) 0.45823(13) 0.4657(3) 0.0367(9) Uani 1 1 d . . . . .
C24 C 0.3151(4) 0.50616(14) 0.4389(3) 0.0485(11) Uani 1 1 d . . . . .
H24A H 0.288123 0.515192 0.371337 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3644(4) 0.54050(15) 0.5132(4) 0.0556(12) Uani 1 1 d . . . . .
H25A H 0.369909 0.572940 0.496608 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4053(4) 0.52560(14) 0.6120(3) 0.0479(11) Uani 1 1 d . . . . .
H26A H 0.439060 0.548753 0.661855 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3490(4) 0.44702(13) 0.5664(3) 0.0366(9) Uani 1 1 d . . . . .
H27A H 0.343364 0.414876 0.584853 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0464(3) 0.13411(13) 0.2377(3) 0.0344(9) Uani 1 1 d . . . . .
C29 C 1.0672(3) 0.18351(12) 0.1994(3) 0.0304(8) Uani 1 1 d . . . . .
C30 C 1.1264(3) 0.18835(12) 0.1247(3) 0.0332(9) Uani 1 1 d . . . . .
H30A H 1.147836 0.160863 0.094392 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1540(3) 0.23403(12) 0.0948(3) 0.0352(9) Uani 1 1 d . . . . .
H31A H 1.192079 0.236908 0.043368 0.042 Uiso 1 1 calc R U . . .
C32 C 1.1255(3) 0.27571(12) 0.1408(3) 0.0307(8) Uani 1 1 d . . . . .
C33 C 1.0623(3) 0.27027(13) 0.2139(3) 0.0340(9) Uani 1 1 d . . . . .
H33A H 1.040040 0.297582 0.244206 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0325(3) 0.22489(13) 0.2416(3) 0.0349(9) Uani 1 1 d . . . . .
H34A H 0.988470 0.221935 0.289330 0.042 Uiso 1 1 calc R U . . .
C35 C 1.1727(3) 0.32440(12) 0.1201(3) 0.0313(8) Uani 1 1 d . . . . .
C36 C 1.2920(4) 0.32847(13) 0.1011(3) 0.0455(11) Uani 1 1 d . . . . .
H36A H 1.334675 0.300699 0.089468 0.055 Uiso 1 1 calc R U . . .
C37 C 1.3482(4) 0.37334(13) 0.0991(3) 0.0437(10) Uani 1 1 d . . . . .
H37A H 1.428329 0.375220 0.085978 0.052 Uiso 1 1 calc R U . . .
C38 C 1.2891(3) 0.41526(12) 0.1159(3) 0.0296(8) Uani 1 1 d . . . . .
C39 C 1.1655(3) 0.41148(12) 0.1284(3) 0.0367(9) Uani 1 1 d . . . . .
H39A H 1.121048 0.439455 0.136342 0.044 Uiso 1 1 calc R U . . .
C40 C 1.1075(3) 0.36671(12) 0.1291(3) 0.0367(9) Uani 1 1 d . . . . .
H40A H 1.023585 0.364997 0.135809 0.044 Uiso 1 1 calc R U . . .
C41 C 1.3615(4) 0.46226(12) 0.1332(3) 0.0314(8) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O8 Cd N6 173.15(10) . 4_665 ?
O8 Cd O5 85.22(9) . . ?
N6 Cd O5 90.40(10) 4_665 . ?
O8 Cd O6 93.91(9) . 2_745 ?
N6 Cd O6 92.93(10) 4_665 2_745 ?
O5 Cd O6 131.35(9) . 2_745 ?
O8 Cd N1 87.65(10) . . ?
N6 Cd N1 86.93(10) 4_665 . ?
O5 Cd N1 87.86(9) . . ?
O6 Cd N1 140.78(9) 2_745 . ?
O8 Cd O7 87.11(9) . 2_745 ?
N6 Cd O7 96.75(9) 4_665 2_745 ?
O5 Cd O7 170.79(8) . 2_745 ?
O6 Cd O7 54.29(8) 2_745 2_745 ?
N1 Cd O7 86.74(9) . 2_745 ?
O8 Cd O4 95.30(9) . . ?
N6 Cd O4 86.21(10) 4_665 . ?
O5 Cd O4 53.07(8) . . ?
O6 Cd O4 78.74(9) 2_745 . ?
N1 Cd O4 140.21(9) . . ?
O7 Cd O4 132.99(8) 2_745 . ?
O8 Cd C41 91.68(10) . 2_745 ?
N6 Cd C41 94.34(10) 4_665 2_745 ?
O5 Cd C41 157.88(10) . 2_745 ?
O6 Cd C41 26.91(9) 2_745 2_745 ?
N1 Cd C41 113.93(10) . 2_745 ?
O7 Cd C41 27.41(9) 2_745 2_745 ?
O4 Cd C41 105.65(10) . 2_745 ?
C28 O4 Cd 89.1(2) . . ?
C28 O5 Cd 95.8(2) . . ?
C41 O6 Cd 92.8(2) . 2_755 ?
C41 O7 Cd 91.2(2) . 2_755 ?
Cd O8 H8B 108.4 . . ?
Cd O8 H8C 108.4 . . ?
H8B O8 H8C 107.6 . . ?
H9C O9 H9D 108.2 . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Cd 121.9(2) . . ?
C5 N1 Cd 121.1(2) . . ?
C7 N2 C6 122.1(3) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
C14 N3 C15 122.2(3) . . ?
C14 N3 H3A 118.9 . . ?
C15 N3 H3A 118.9 . . ?
C21 N5 C22 120.4(3) . . ?
C21 N5 H5A 119.8 . . ?
C22 N5 H5A 119.8 . . ?
C26 N6 C27 116.8(3) . . ?
C26 N6 Cd 121.9(3) . 4_566 ?
C27 N6 Cd 121.1(2) . 4_566 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C6 121.0(3) . . ?
C3 C4 C6 122.0(3) . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H5B 117.7 . . ?
C4 C5 H5B 117.7 . . ?
N2 C6 C4 112.3(3) . . ?
N2 C6 H6B 109.1 . . ?
C4 C6 H6B 109.1 . . ?
N2 C6 H6C 109.1 . . ?
C4 C6 H6C 109.1 . . ?
H6B C6 H6C 107.9 . . ?
O1 C7 N2 122.8(3) . . ?
O1 C7 C8 120.5(3) . . ?
N2 C7 C8 116.7(3) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 C7 122.6(3) . . ?
C13 C8 C7 118.4(3) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 C14 124.4(3) . . ?
C9 C10 C14 116.2(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C21 124.5(3) . . ?
C13 C12 C21 116.4(3) . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
O2 C14 N3 121.2(4) . . ?
O2 C14 C10 120.6(4) . . ?
N3 C14 C10 118.1(3) . . ?
C16 C15 N3 113.2(4) . . ?
N3 C15 C16' 114.7(12) . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N3 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C20 N4 C19 114.6(17) . . ?
C20 C16 C17 112.9(9) . . ?
C20 C16 C15 126.7(11) . . ?
C17 C16 C15 120.1(8) . . ?
C18 C17 C16 120.5(10) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 116.2(12) . . ?
C19 C18 H18A 121.9 . . ?
C17 C18 H18A 121.9 . . ?
C18 C19 N4 126.4(16) . . ?
C18 C19 H19A 116.8 . . ?
N4 C19 H19A 116.8 . . ?
N4 C20 C16 129.2(18) . . ?
N4 C20 H20A 115.4 . . ?
C16 C20 H20A 115.4 . . ?
C19' N4' C20' 117(2) . . ?
C17' C16' C20' 125(3) . . ?
C17' C16' C15 116(2) . . ?
C20' C16' C15 119(3) . . ?
C16' C17' C18' 116(2) . . ?
C16' C17' H17B 122.1 . . ?
C18' C17' H17B 122.1 . . ?
C19' C18' C17' 115(2) . . ?
C19' C18' H18B 122.4 . . ?
C17' C18' H18B 122.4 . . ?
N4' C19' C18' 131(3) . . ?
N4' C19' H19B 114.4 . . ?
C18' C19' H19B 114.4 . . ?
C16' C20' N4' 115(3) . . ?
C16' C20' H20B 122.6 . . ?
N4' C20' H20B 122.6 . . ?
O3 C21 N5 122.4(4) . . ?
O3 C21 C12 121.9(4) . . ?
N5 C21 C12 115.6(3) . . ?
N5 C22 C23 116.6(3) . . ?
N5 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
N5 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C27 C23 C24 117.5(4) . . ?
C27 C23 C22 123.6(3) . . ?
C24 C23 C22 118.9(3) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C24 118.4(4) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
N6 C26 C25 123.5(4) . . ?
N6 C26 H26A 118.3 . . ?
C25 C26 H26A 118.3 . . ?
N6 C27 C23 124.1(3) . . ?
N6 C27 H27A 117.9 . . ?
C23 C27 H27A 117.9 . . ?
O4 C28 O5 122.0(3) . . ?
O4 C28 C29 119.5(3) . . ?
O5 C28 C29 118.4(3) . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 C28 120.5(3) . . ?
C34 C29 C28 120.4(3) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 C35 120.4(3) . . ?
C31 C32 C35 121.2(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?
C36 C35 C40 117.9(3) . . ?
C36 C35 C32 119.7(3) . . ?
C40 C35 C32 122.1(3) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C41 121.2(3) . . ?
C39 C38 C41 120.7(3) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
O6 C41 O7 121.5(3) . . ?
O6 C41 C38 119.5(3) . . ?
O7 C41 C38 118.9(3) . . ?
O6 C41 Cd 60.28(18) . 2_755 ?
O7 C41 Cd 61.35(17) . 2_755 ?
C38 C41 Cd 172.4(2) . 2_755 ?
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
Cd O8 2.285(2) . ?
Cd N6 2.348(3) 4_665 ?
Cd O5 2.360(2) . ?
Cd O6 2.394(2) 2_745 ?
Cd N1 2.406(3) . ?
Cd O7 2.417(2) 2_745 ?
Cd O4 2.520(2) . ?
Cd C41 2.753(3) 2_745 ?
O1 C7 1.228(4) . ?
O2 C14 1.224(4) . ?
O3 C21 1.203(4) . ?
O4 C28 1.234(4) . ?
O5 C28 1.264(4) . ?
O6 C41 1.248(4) . ?
O7 C41 1.268(4) . ?
O8 H8B 0.8502 . ?
O8 H8C 0.8501 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
N1 C1 1.325(4) . ?
N1 C5 1.339(4) . ?
N2 C7 1.330(4) . ?
N2 C6 1.456(4) . ?
N2 H2A 0.8600 . ?
N3 C14 1.324(5) . ?
N3 C15 1.460(5) . ?
N3 H3A 0.8600 . ?
N5 C21 1.353(5) . ?
N5 C22 1.457(4) . ?
N5 H5A 0.8600 . ?
N6 C26 1.334(5) . ?
N6 C27 1.349(4) . ?
C1 C2 1.378(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.374(5) . ?
C4 C6 1.502(5) . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.495(5) . ?
C8 C9 1.379(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.391(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(5) . ?
C10 C14 1.498(5) . ?
C11 C12 1.386(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(5) . ?
C12 C21 1.520(5) . ?
C13 H13A 0.9300 . ?
C15 C16 1.398(8) . ?
C15 C16' 1.82(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N4 C20 1.280(15) . ?
N4 C19 1.30(2) . ?
C16 C20 1.319(16) . ?
C16 C17 1.394(11) . ?
C17 C18 1.380(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.298(17) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N4' C19' 1.08(4) . ?
N4' C20' 1.47(4) . ?
C16' C17' 1.22(4) . ?
C16' C20' 1.40(4) . ?
C17' C18' 1.46(3) . ?
C17' H17B 0.9300 . ?
C18' C19' 1.36(4) . ?
C18' H18B 0.9300 . ?
C19' H19B 0.9300 . ?
C20' H20B 0.9300 . ?
C22 C23 1.500(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.371(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.504(5) . ?
C29 C30 1.380(5) . ?
C29 C34 1.385(5) . ?
C30 C31 1.387(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.394(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.393(5) . ?
C32 C35 1.493(4) . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(5) . ?
C35 C40 1.384(5) . ?
C36 C37 1.379(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.387(5) . ?
C38 C41 1.490(4) . ?
C39 C40 1.383(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
