#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:46:57 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244622.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_7244622
loop_
_publ_author_name
'Ejarque, Daniel'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Influence of a series of pyridine ligands on the structure and
 photophysical properties of Cd(ii) complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01584B
_journal_year                    2022
_chemical_formula_moiety         'C34 H28 Cd N4 O6, 3(C2 H6 O)'
_chemical_formula_sum            'C40 H46 Cd N4 O9'
_chemical_formula_weight         839.21
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1674(4)
_cell_length_b                   16.9696(4)
_cell_length_c                   15.2451(4)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.75
_cell_volume                     3879.84(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41832
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         2.136
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'D8 Venture'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         11696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+4.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9642
_reflns_number_total             11696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01584b2.cif
_cod_data_source_block           C20ZB111_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244622
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58605(2) 0.75902(2) 0.47670(2) 0.01471(4) Uani 1 1 d . U . . .
O1 O 0.65765(9) 0.76019(8) 0.62546(9) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.73893(10) 0.75161(9) 0.51722(9) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.79230(11) 0.89024(9) 0.69980(10) 0.0253(3) Uani 1 1 d . . . . .
O4 O 0.51967(10) 0.63523(7) 0.48506(9) 0.0170(3) Uani 1 1 d . . . . .
O5 O 0.58199(9) 0.66188(8) 0.36616(9) 0.0171(3) Uani 1 1 d . . . . .
O6 O 0.35036(10) 0.59277(8) 0.35366(10) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.81875(11) 0.76609(9) 0.75046(11) 0.0163(3) Uani 1 1 d . . . . .
H1N H 0.831073 0.735278 0.797113 0.020 Uiso 1 1 calc R U . . .
N2 N 0.44651(11) 0.49586(9) 0.40471(10) 0.0140(3) Uani 1 1 d . . . . .
H2N H 0.452780 0.449053 0.429714 0.017 Uiso 1 1 calc R U . . .
N3 N 0.58472(11) 0.87999(9) 0.40878(11) 0.0166(3) Uani 1 1 d . U . . .
N4 N 0.44774(11) 0.81251(9) 0.48031(11) 0.0171(3) Uani 1 1 d . U . . .
C1 C 0.73140(13) 0.75155(10) 0.59944(13) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.81338(13) 0.73339(11) 0.66502(12) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.87024(13) 0.67926(11) 0.64229(13) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.856786 0.659409 0.583546 0.022 Uiso 1 1 calc R U . . .
C4 C 0.95076(13) 0.64627(12) 0.69582(13) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.97256(15) 0.56778(13) 0.68069(15) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.934804 0.537602 0.637995 0.029 Uiso 1 1 calc R U . . .
C6 C 1.04864(15) 0.53336(13) 0.72721(16) 0.0272(5) Uani 1 1 d . . . . .
H6 H 1.061797 0.479629 0.717377 0.033 Uiso 1 1 calc R U . . .
C7 C 1.10518(15) 0.57748(14) 0.78789(15) 0.0268(5) Uani 1 1 d . . . . .
H7 H 1.157420 0.554179 0.819525 0.032 Uiso 1 1 calc R U . . .
C8 C 1.08540(15) 0.65602(14) 0.80249(15) 0.0255(4) Uani 1 1 d . . . . .
H8 H 1.124856 0.686547 0.843310 0.031 Uiso 1 1 calc R U . . .
C9 C 1.00806(14) 0.69013(13) 0.75756(14) 0.0217(4) Uani 1 1 d . . . . .
H9 H 0.994232 0.743407 0.768960 0.026 Uiso 1 1 calc R U . . .
C10 C 0.80527(13) 0.84439(11) 0.76243(13) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.80803(15) 0.87009(12) 0.85730(14) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.808707 0.927779 0.860331 0.033 Uiso 1 1 calc R U . . .
H11B H 0.861922 0.849181 0.893233 0.033 Uiso 1 1 calc R U . . .
H11C H 0.755254 0.850050 0.880107 0.033 Uiso 1 1 calc R U . . .
C12 C 0.54115(13) 0.61587(10) 0.41032(12) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.52244(13) 0.53262(10) 0.37927(12) 0.0135(3) Uani 1 1 d . . . . .
C14 C 0.58436(13) 0.49373(11) 0.34183(12) 0.0152(3) Uani 1 1 d . . . . .
H14 H 0.634517 0.524475 0.332616 0.018 Uiso 1 1 calc R U . . .
C15 C 0.58706(13) 0.41144(11) 0.31287(12) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.51551(14) 0.35835(11) 0.30608(12) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.460916 0.374208 0.324173 0.020 Uiso 1 1 calc R U . . .
C17 C 0.52369(14) 0.28273(11) 0.27312(13) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.474695 0.247362 0.269024 0.023 Uiso 1 1 calc R U . . .
C18 C 0.60259(15) 0.25854(11) 0.24623(14) 0.0220(4) Uani 1 1 d . . . . .
H18 H 0.607533 0.206947 0.223260 0.026 Uiso 1 1 calc R U . . .
C19 C 0.67444(16) 0.30993(12) 0.25294(15) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.728864 0.293383 0.234992 0.029 Uiso 1 1 calc R U . . .
C20 C 0.66686(14) 0.38553(12) 0.28588(14) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.716412 0.420300 0.290252 0.024 Uiso 1 1 calc R U . . .
C21 C 0.36520(13) 0.52914(11) 0.39247(13) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.29292(15) 0.48332(13) 0.42735(16) 0.0258(5) Uani 1 1 d . . . . .
H22A H 0.239330 0.482548 0.382612 0.039 Uiso 1 1 calc R U . . .
H22B H 0.279088 0.508367 0.481600 0.039 Uiso 1 1 calc R U . . .
H22C H 0.313252 0.429209 0.440567 0.039 Uiso 1 1 calc R U . . .
C23 C 0.65073(15) 0.91120(12) 0.37242(14) 0.0216(4) Uani 1 1 d . . . . .
H23 H 0.703773 0.881493 0.372144 0.026 Uiso 1 1 calc R U . . .
C24 C 0.64490(16) 0.98690(13) 0.33419(15) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.693171 1.007567 0.308212 0.032 Uiso 1 1 calc R U . . .
C25 C 0.56920(17) 1.03033(12) 0.33482(14) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.564755 1.081657 0.309672 0.031 Uiso 1 1 calc R U . . .
C26 C 0.49780(15) 0.99888(11) 0.37280(13) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.41515(17) 1.03980(12) 0.37372(14) 0.0257(5) Uani 1 1 d . . . . .
H27 H 0.408193 1.091597 0.350052 0.031 Uiso 1 1 calc R U . . .
C28 C 0.34710(16) 1.00592(12) 0.40766(14) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.293066 1.034258 0.407532 0.030 Uiso 1 1 calc R U . . .
C29 C 0.35512(14) 0.92775(12) 0.44393(13) 0.0211(4) Uani 1 1 d . . . . .
C30 C 0.28537(15) 0.88879(14) 0.47772(15) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.229918 0.914757 0.477989 0.031 Uiso 1 1 calc R U . . .
C31 C 0.29710(15) 0.81375(14) 0.51013(15) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.249891 0.786854 0.531921 0.032 Uiso 1 1 calc R U . . .
C32 C 0.37999(14) 0.77734(13) 0.51058(14) 0.0221(4) Uani 1 1 d . . . . .
H32 H 0.388155 0.725349 0.533459 0.027 Uiso 1 1 calc R U . . .
C33 C 0.43585(13) 0.88639(11) 0.44566(12) 0.0167(4) Uani 1 1 d . . . . .
C34 C 0.50847(14) 0.92216(11) 0.40874(12) 0.0164(4) Uani 1 1 d . . . . .
O1W O 0.85529(12) 0.81844(10) 0.41673(11) 0.0310(4) Uani 1 1 d . . . . .
H1W H 0.8309(18) 0.7968(18) 0.4517(15) 0.047 Uiso 1 1 calc R U . . .
C1W C 0.92291(18) 0.86850(17) 0.4614(2) 0.0422(7) Uani 1 1 d . . . . .
H1WA H 0.957764 0.890951 0.417431 0.051 Uiso 1 1 calc R U . . .
H1WB H 0.964040 0.836592 0.503843 0.051 Uiso 1 1 calc R U . . .
C2W C 0.88680(18) 0.93422(15) 0.51040(18) 0.0342(5) Uani 1 1 d . . . . .
H2WA H 0.844096 0.964823 0.469313 0.051 Uiso 1 1 calc R U . . .
H2WB H 0.935825 0.968498 0.536422 0.051 Uiso 1 1 calc R U . . .
H2WC H 0.856751 0.912539 0.557665 0.051 Uiso 1 1 calc R U . . .
O2W O 0.03919(13) 0.62968(13) 0.38984(13) 0.0439(5) Uani 1 1 d . . . . .
H2WO H 0.081211 0.639173 0.361220 0.053 Uiso 1 1 calc R U . . .
C3W C 0.0573(2) 0.66595(19) 0.47534(19) 0.0433(7) Uani 1 1 d . . . . .
H3WA H 0.003243 0.662268 0.504333 0.052 Uiso 1 1 calc R U . . .
H3WB H 0.069837 0.722551 0.467411 0.052 Uiso 1 1 calc R U . . .
C4W C 0.1331(2) 0.63079(19) 0.5348(2) 0.0461(7) Uani 1 1 d . . . . .
H4WA H 0.123739 0.573879 0.539358 0.069 Uiso 1 1 calc R U . . .
H4WB H 0.137272 0.654694 0.593809 0.069 Uiso 1 1 calc R U . . .
H4WC H 0.188482 0.640487 0.510692 0.069 Uiso 1 1 calc R U . . .
O3W O 0.18612(11) 0.65712(11) 0.30390(11) 0.0304(4) Uani 1 1 d . . . . .
H3OW H 0.229460 0.628725 0.325127 0.037 Uiso 1 1 calc R U . . .
C5W C 0.1741(2) 0.6526(2) 0.20974(19) 0.0470(7) Uani 1 1 d . . . . .
H5WA H 0.231760 0.638703 0.190767 0.056 Uiso 1 1 calc R U . . .
H5WB H 0.156563 0.705278 0.185064 0.056 Uiso 1 1 calc R U . . .
C6W C 0.1085(3) 0.5966(3) 0.1734(3) 0.0822(15) Uani 1 1 d . . . . .
H6WA H 0.051085 0.609936 0.191638 0.123 Uiso 1 1 calc R U . . .
H6WB H 0.126751 0.543806 0.195128 0.123 Uiso 1 1 calc R U . . .
H6WC H 0.102769 0.597475 0.108534 0.123 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
N4 Cd1 N3 73.19(6) . . ?
N4 Cd1 O2 154.07(6) . . ?
N3 Cd1 O2 96.31(6) . . ?
N4 Cd1 O4 87.22(5) . . ?
N3 Cd1 O4 148.34(5) . . ?
O2 Cd1 O4 111.03(5) . . ?
N4 Cd1 O5 111.62(5) . . ?
N3 Cd1 O5 107.81(5) . . ?
O2 Cd1 O5 94.09(5) . . ?
O4 Cd1 O5 56.26(5) . . ?
N4 Cd1 O1 105.33(5) . . ?
N3 Cd1 O1 113.37(5) . . ?
O2 Cd1 O1 56.32(5) . . ?
O4 Cd1 O1 95.45(5) . . ?
O5 Cd1 O1 130.74(5) . . ?
N4 Cd1 C1 131.57(6) . . ?
N3 Cd1 C1 107.97(6) . . ?
O2 Cd1 C1 28.49(5) . . ?
O4 Cd1 C1 103.64(5) . . ?
O5 Cd1 C1 113.52(5) . . ?
O1 Cd1 C1 27.88(5) . . ?
N4 Cd1 C12 100.72(6) . . ?
N3 Cd1 C12 130.92(6) . . ?
O2 Cd1 C12 103.87(6) . . ?
O4 Cd1 C12 28.38(5) . . ?
O5 Cd1 C12 27.88(5) . . ?
O1 Cd1 C12 115.10(5) . . ?
C1 Cd1 C12 110.97(5) . . ?
C1 O1 Cd1 89.95(11) . . ?
C1 O2 Cd1 91.67(11) . . ?
C12 O4 Cd1 90.75(11) . . ?
C12 O5 Cd1 90.79(11) . . ?
C10 N1 C2 121.35(16) . . ?
C10 N1 H1N 119.3 . . ?
C2 N1 H1N 119.3 . . ?
C21 N2 C13 123.00(16) . . ?
C21 N2 H2N 118.5 . . ?
C13 N2 H2N 118.5 . . ?
C23 N3 C34 119.02(17) . . ?
C23 N3 Cd1 126.10(14) . . ?
C34 N3 Cd1 114.87(13) . . ?
C32 N4 C33 118.91(18) . . ?
C32 N4 Cd1 126.01(14) . . ?
C33 N4 Cd1 115.06(13) . . ?
O1 C1 O2 121.84(18) . . ?
O1 C1 C2 120.16(17) . . ?
O2 C1 C2 117.79(17) . . ?
O1 C1 Cd1 62.16(10) . . ?
O2 C1 Cd1 59.84(10) . . ?
C2 C1 Cd1 170.74(13) . . ?
C3 C2 N1 123.99(18) . . ?
C3 C2 C1 117.89(17) . . ?
N1 C2 C1 117.50(16) . . ?
C2 C3 C4 128.97(18) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
C9 C4 C5 118.65(19) . . ?
C9 C4 C3 123.46(18) . . ?
C5 C4 C3 117.82(19) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
O3 C10 N1 121.71(19) . . ?
O3 C10 C11 122.91(18) . . ?
N1 C10 C11 115.38(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 122.19(17) . . ?
O5 C12 C13 120.09(17) . . ?
O4 C12 C13 117.54(16) . . ?
O5 C12 Cd1 61.32(10) . . ?
O4 C12 Cd1 60.87(9) . . ?
C13 C12 Cd1 174.85(13) . . ?
C14 C13 N2 123.36(16) . . ?
C14 C13 C12 118.98(17) . . ?
N2 C13 C12 116.83(16) . . ?
C13 C14 C15 130.42(18) . . ?
C13 C14 H14 114.8 . . ?
C15 C14 H14 114.8 . . ?
C16 C15 C20 117.91(17) . . ?
C16 C15 C14 125.29(18) . . ?
C20 C15 C14 116.73(17) . . ?
C17 C16 C15 120.65(18) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.57(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.74(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.08(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O6 C21 N2 122.11(18) . . ?
O6 C21 C22 122.04(18) . . ?
N2 C21 C22 115.83(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.2(2) . . ?
N3 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.85(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C34 117.3(2) . . ?
C25 C26 C27 123.20(19) . . ?
C34 C26 C27 119.5(2) . . ?
C28 C27 C26 121.10(19) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C33 C29 C30 117.23(19) . . ?
C33 C29 C28 119.4(2) . . ?
C30 C29 C28 123.3(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.7(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 122.7(2) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N4 C33 C29 122.05(19) . . ?
N4 C33 C34 118.28(17) . . ?
C29 C33 C34 119.67(18) . . ?
N3 C34 C26 122.24(19) . . ?
N3 C34 C33 118.48(17) . . ?
C26 C34 C33 119.27(18) . . ?
C1W O1W H1W 109.5 . . ?
O1W C1W C2W 113.2(2) . . ?
O1W C1W H1WA 108.9 . . ?
C2W C1W H1WA 108.9 . . ?
O1W C1W H1WB 108.9 . . ?
C2W C1W H1WB 108.9 . . ?
H1WA C1W H1WB 107.8 . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O2W H2WO 109.5 . . ?
O2W C3W C4W 114.3(2) . . ?
O2W C3W H3WA 108.7 . . ?
C4W C3W H3WA 108.7 . . ?
O2W C3W H3WB 108.7 . . ?
C4W C3W H3WB 108.7 . . ?
H3WA C3W H3WB 107.6 . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3OW 109.5 . . ?
O3W C5W C6W 113.8(3) . . ?
O3W C5W H5WA 108.8 . . ?
C6W C5W H5WA 108.8 . . ?
O3W C5W H5WB 108.8 . . ?
C6W C5W H5WB 108.8 . . ?
H5WA C5W H5WB 107.7 . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
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 N4 2.2939(17) . ?
Cd1 N3 2.2979(16) . ?
Cd1 O2 2.3123(15) . ?
Cd1 O4 2.3412(13) . ?
Cd1 O5 2.3515(14) . ?
Cd1 O1 2.3637(14) . ?
Cd1 C1 2.6731(19) . ?
Cd1 C12 2.6801(18) . ?
O1 C1 1.250(2) . ?
O2 C1 1.275(2) . ?
O3 C10 1.225(2) . ?
O4 C12 1.274(2) . ?
O5 C12 1.254(2) . ?
O6 C21 1.236(2) . ?
N1 C10 1.361(2) . ?
N1 C2 1.407(2) . ?
N1 H1N 0.8800 . ?
N2 C21 1.344(2) . ?
N2 C13 1.414(2) . ?
N2 H2N 0.8800 . ?
N3 C23 1.325(3) . ?
N3 C34 1.360(3) . ?
N4 C32 1.329(3) . ?
N4 C33 1.362(2) . ?
C1 C2 1.506(3) . ?
C2 C3 1.341(3) . ?
C3 C4 1.474(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.397(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.505(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.503(2) . ?
C13 C14 1.343(3) . ?
C14 C15 1.467(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C20 1.406(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.505(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.408(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(3) . ?
C25 H25 0.9500 . ?
C26 C34 1.412(3) . ?
C26 C27 1.435(3) . ?
C27 C28 1.350(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.435(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.408(3) . ?
C29 C30 1.409(3) . ?
C30 C31 1.368(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.444(3) . ?
O1W C1W 1.424(3) . ?
O1W H1W 0.78(3) . ?
C1W C2W 1.491(3) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W C3W 1.430(3) . ?
O2W H2WO 0.8400 . ?
C3W C4W 1.479(4) . ?
C3W H3WA 0.9900 . ?
C3W H3WB 0.9900 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.422(3) . ?
O3W H3OW 0.8400 . ?
C5W C6W 1.427(5) . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
