#------------------------------------------------------------------------------
#$Date: 2024-05-04 00:31:52 +0200 (Sat 04 de May de 2024) $
#$Revision: 291481 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248580.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_7248580
loop_
_publ_author_name
'Trofimova, Olesya Yur'evna'
'Meshcheryakova, Irina N.'
'Druzhkov, Nikolai'
'Ershova, Irina V.'
'Maleeva, Aryna Valer'evna'
'Cherkasov, Anton Vladimirovich'
'Yakushev, Ilya'
'Dorovatovskii, Pavel'
'Aysin, Rinat R.'
'Piskunov, Alexandr Vladimirovich'
_publ_section_title
;
 STRUCTURAL DIVERSITY OF CADMIUM COORDINATION POLYMERS BASED ON THE
 EXTENDED ANILATE-TYPE LIGAND
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00272E
_journal_year                    2024
_chemical_formula_sum            'C53 H70 Cd N6 O6'
_chemical_formula_weight         999.55
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.759(3)
_cell_angle_beta                 113.190(3)
_cell_angle_gamma                103.711(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4450(12)
_cell_length_b                   15.1029(14)
_cell_length_c                   15.5578(15)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.65
_cell_volume                     2559.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30652
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.453
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0448
_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)+(0.0328P)²+2.7103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9316
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00272e2.cif
_cod_data_source_block           cdqnphnprdipy_2
_cod_database_code               7248580
_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   0.813
_shelx_estimated_absorpt_t_max   0.940
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 0.70975(2) 0.28121(2) 0.19204(2) 0.01599(6) Uani 1 1 d . . . . .
O1 O 0.65060(16) 0.29555(13) 0.32066(13) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.51306(16) 0.26603(13) 0.13484(13) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.12306(16) -0.25708(12) 0.70292(13) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.32934(17) -0.12213(13) 0.79316(13) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.18926(19) 0.09533(15) 0.19975(15) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.03573(19) -0.10952(14) 0.43833(15) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.8080(2) 0.43669(15) 0.21730(16) 0.0184(5) Uani 1 1 d . . . . .
N4 N 1.26585(19) 0.75411(15) -0.05506(16) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.5384(2) 0.26550(17) 0.29376(18) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.4575(2) 0.24090(17) 0.18767(18) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.3341(2) 0.19138(16) 0.15338(18) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.2924(2) 0.16062(17) 0.22427(18) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.3673(2) 0.20462(17) 0.32639(18) 0.0151(5) Uani 1 1 d . . . . .
H5A H 0.329464 0.196112 0.368775 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4851(2) 0.25569(17) 0.36279(18) 0.0146(5) Uani 1 1 d . . . . .
C7 C 0.2582(2) 0.15977(17) 0.04443(18) 0.0163(5) Uani 1 1 d . . . . .
C8 C 0.1203(2) 0.1128(2) 0.01026(19) 0.0211(6) Uani 1 1 d . . . . .
H8A H 0.085681 0.153375 0.037141 0.032 Uiso 1 1 calc R U . . .
H8B H 0.108017 0.053401 0.031446 0.032 Uiso 1 1 calc R U . . .
H8C H 0.079435 0.101737 -0.059536 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2672(3) 0.24400(19) -0.0050(2) 0.0243(6) Uani 1 1 d . . . . .
H9A H 0.235391 0.289072 0.018926 0.036 Uiso 1 1 calc R U . . .
H9B H 0.218998 0.223034 -0.074066 0.036 Uiso 1 1 calc R U . . .
H9C H 0.352911 0.273355 0.008753 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3100(3) 0.0900(2) 0.0072(2) 0.0238(6) Uani 1 1 d . . . . .
H10A H 0.304750 0.036402 0.038375 0.036 Uiso 1 1 calc R U . . .
H10B H 0.395724 0.120206 0.021562 0.036 Uiso 1 1 calc R U . . .
H10C H 0.262528 0.069176 -0.061908 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5645(2) 0.29694(18) 0.46894(18) 0.0176(6) Uani 1 1 d . . . . .
C12 C 0.6333(3) 0.4002(2) 0.4850(2) 0.0290(7) Uani 1 1 d . . . . .
H12A H 0.574369 0.434898 0.459200 0.043 Uiso 1 1 calc R U . . .
H12B H 0.687404 0.406682 0.452632 0.043 Uiso 1 1 calc R U . . .
H12C H 0.682177 0.424782 0.553537 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6570(3) 0.2422(2) 0.5093(2) 0.0307(7) Uani 1 1 d . . . . .
H13A H 0.613038 0.176192 0.498127 0.046 Uiso 1 1 calc R U . . .
H13B H 0.705240 0.266070 0.577950 0.046 Uiso 1 1 calc R U . . .
H13C H 0.711712 0.249361 0.477392 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4862(3) 0.2898(2) 0.52481(19) 0.0252(6) Uani 1 1 d . . . . .
H14A H 0.443778 0.224294 0.518177 0.038 Uiso 1 1 calc R U . . .
H14B H 0.425869 0.323581 0.499630 0.038 Uiso 1 1 calc R U . . .
H14C H 0.538835 0.316937 0.592350 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1592(2) 0.05098(17) 0.26640(18) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.0380(2) 0.03128(18) 0.25624(18) 0.0166(5) Uani 1 1 d . . . . .
H16A H -0.019116 0.053122 0.208414 0.020 Uiso 1 1 calc R U . . .
C17 C 0.0008(2) -0.01930(18) 0.31473(18) 0.0170(5) Uani 1 1 d . . . . .
H17A H -0.081458 -0.031375 0.306531 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0819(2) -0.05337(17) 0.38618(18) 0.0146(5) Uani 1 1 d . . . . .
C19 C 0.2014(2) -0.03792(17) 0.39289(18) 0.0158(5) Uani 1 1 d . . . . .
H19A H 0.257148 -0.063158 0.437837 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2385(2) 0.01371(17) 0.33460(18) 0.0166(5) Uani 1 1 d . . . . .
H20A H 0.319912 0.024055 0.341130 0.020 Uiso 1 1 calc R U . . .
C21 C 0.0963(2) -0.10616(17) 0.52956(18) 0.0136(5) Uani 1 1 d . . . . .
C22 C 0.0528(2) -0.17792(17) 0.57490(18) 0.0156(5) Uani 1 1 d . . . . .
C23 C 0.1378(2) -0.18769(17) 0.66052(19) 0.0153(5) Uani 1 1 d . . . . .
C24 C 0.2593(2) -0.11361(17) 0.71342(18) 0.0149(5) Uani 1 1 d . . . . .
C25 C 0.2921(2) -0.03231(17) 0.67344(18) 0.0140(5) Uani 1 1 d . . . . .
C26 C 0.2112(2) -0.03090(17) 0.58672(18) 0.0152(5) Uani 1 1 d . . . . .
H26A H 0.228571 0.021936 0.559880 0.018 Uiso 1 1 calc R U . . .
C27 C -0.0745(2) -0.25027(19) 0.5245(2) 0.0208(6) Uani 1 1 d . . . . .
C28 C -0.1247(3) -0.2830(2) 0.5958(2) 0.0287(7) Uani 1 1 d . . . . .
H28A H -0.208154 -0.324934 0.560958 0.043 Uiso 1 1 calc R U . . .
H28B H -0.125647 -0.229082 0.634848 0.043 Uiso 1 1 calc R U . . .
H28C H -0.072526 -0.315973 0.637106 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0629(3) -0.3329(3) 0.4705(3) 0.0566(12) Uani 1 1 d . . . . .
H29A H -0.141273 -0.382025 0.442312 0.085 Uiso 1 1 calc R U . . .
H29B H 0.000359 -0.356374 0.514324 0.085 Uiso 1 1 calc R U . . .
H29C H -0.040231 -0.313768 0.419723 0.085 Uiso 1 1 calc R U . . .
C30 C -0.1735(3) -0.2112(3) 0.4587(3) 0.0638(14) Uani 1 1 d . . . . .
H30A H -0.254369 -0.255324 0.439705 0.096 Uiso 1 1 calc R U . . .
H30B H -0.160115 -0.201449 0.401704 0.096 Uiso 1 1 calc R U . . .
H30C H -0.169014 -0.151793 0.492596 0.096 Uiso 1 1 calc R U . . .
C31 C 0.4160(2) 0.04252(17) 0.72937(18) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.4231(3) 0.0890(2) 0.8233(2) 0.0254(6) Uani 1 1 d . . . . .
H32A H 0.502692 0.136035 0.858487 0.038 Uiso 1 1 calc R U . . .
H32B H 0.413204 0.042087 0.861623 0.038 Uiso 1 1 calc R U . . .
H32C H 0.357827 0.118809 0.809929 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5187(2) -0.00361(19) 0.7489(2) 0.0222(6) Uani 1 1 d . . . . .
H33A H 0.598110 0.044403 0.777139 0.033 Uiso 1 1 calc R U . . .
H33B H 0.507936 -0.038983 0.688851 0.033 Uiso 1 1 calc R U . . .
H33C H 0.515634 -0.045656 0.793138 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4347(2) 0.11675(19) 0.6714(2) 0.0224(6) Uani 1 1 d . . . . .
H34A H 0.514053 0.163546 0.708400 0.034 Uiso 1 1 calc R U . . .
H34B H 0.369363 0.146578 0.656848 0.034 Uiso 1 1 calc R U . . .
H34C H 0.432565 0.087744 0.611815 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7565(2) 0.49461(18) 0.1660(2) 0.0207(6) Uani 1 1 d . . . . .
H35A H 0.672757 0.472024 0.121982 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8199(2) 0.58602(19) 0.1744(2) 0.0209(6) Uani 1 1 d . . . . .
H36A H 0.779635 0.624593 0.136384 0.025 Uiso 1 1 calc R U . . .
C37 C 0.9422(2) 0.62123(18) 0.23843(18) 0.0166(5) Uani 1 1 d . . . . .
C38 C 0.9947(2) 0.56071(18) 0.2915(2) 0.0221(6) Uani 1 1 d . . . . .
H38A H 1.078201 0.581597 0.336273 0.027 Uiso 1 1 calc R U . . .
C39 C 0.9265(3) 0.47072(19) 0.2798(2) 0.0234(6) Uani 1 1 d . . . . .
H39A H 0.964512 0.430906 0.317308 0.028 Uiso 1 1 calc R U . . .
C40 C 1.0172(2) 0.71707(18) 0.24415(19) 0.0188(6) Uani 1 1 d . . . . .
H40A H 1.086846 0.740038 0.307992 0.023 Uiso 1 1 calc R U . . .
H40B H 0.966587 0.760219 0.233864 0.023 Uiso 1 1 calc R U . . .
C41 C 1.0645(3) 0.71281(19) 0.1673(2) 0.0230(6) Uani 1 1 d . . . . .
H41A H 1.099081 0.659859 0.170248 0.028 Uiso 1 1 calc R U . . .
H41B H 0.994292 0.699996 0.104046 0.028 Uiso 1 1 calc R U . . .
C42 C 1.1617(2) 0.80053(18) 0.1747(2) 0.0207(6) Uani 1 1 d . . . . .
H42A H 1.127787 0.853924 0.169729 0.025 Uiso 1 1 calc R U . . .
H42B H 1.232899 0.814313 0.237516 0.025 Uiso 1 1 calc R U . . .
C43 C 1.2021(2) 0.78732(18) 0.09620(19) 0.0190(6) Uani 1 1 d . . . . .
C44 C 1.1843(2) 0.84098(18) 0.0268(2) 0.0216(6) Uani 1 1 d . . . . .
H44A H 1.149399 0.890082 0.029443 0.026 Uiso 1 1 calc R U . . .
C45 C 1.2174(2) 0.82310(19) -0.0463(2) 0.0227(6) Uani 1 1 d . . . . .
H45A H 1.205320 0.861417 -0.092633 0.027 Uiso 1 1 calc R U . . .
C46 C 1.2556(2) 0.71729(18) 0.08920(19) 0.0200(6) Uani 1 1 d . . . . .
H46A H 1.271848 0.679883 0.136268 0.024 Uiso 1 1 calc R U . . .
C47 C 1.2848(2) 0.70275(18) 0.01322(19) 0.0196(6) Uani 1 1 d . . . . .
H47A H 1.320055 0.654139 0.008997 0.024 Uiso 1 1 calc R U . . .
O1S O 0.6282(3) 0.4914(2) -0.04589(19) 0.0786(11) Uani 1 1 d . . . . .
O2S O 1.2737(2) 0.57586(16) 0.25017(16) 0.0441(6) Uani 1 1 d . . . . .
N1S N 0.4841(2) 0.45315(17) -0.19788(18) 0.0326(6) Uani 1 1 d . . . . .
N2S N 1.1565(3) 0.42666(17) 0.17981(19) 0.0334(6) Uani 1 1 d . . . . .
C1S C 0.5709(4) 0.5118(2) -0.1212(2) 0.0460(10) Uani 1 1 d . . . . .
H1SA H 0.590678 0.575661 -0.124984 0.055 Uiso 1 1 calc R U . . .
C2S C 0.4330(4) 0.4843(2) -0.2868(2) 0.0443(9) Uani 1 1 d . . . . .
H2SA H 0.468666 0.551640 -0.276669 0.066 Uiso 1 1 calc R U . . .
H2SB H 0.344090 0.469597 -0.309403 0.066 Uiso 1 1 calc R U . . .
H2SC H 0.451477 0.452766 -0.334586 0.066 Uiso 1 1 calc R U . . .
C3S C 0.4469(4) 0.3544(2) -0.2003(3) 0.0496(10) Uani 1 1 d . . . . .
H3SA H 0.468806 0.343563 -0.135066 0.074 Uiso 1 1 calc R U . . .
H3SB H 0.488531 0.323435 -0.229595 0.074 Uiso 1 1 calc R U . . .
H3SC H 0.358221 0.329198 -0.237702 0.074 Uiso 1 1 calc R U . . .
C4S C 1.2459(3) 0.4921(3) 0.2491(2) 0.0388(8) Uani 1 1 d . . . . .
H4SA H 1.293912 0.472377 0.304097 0.047 Uiso 1 1 calc R U . . .
C5S C 1.1258(5) 0.3297(3) 0.1836(3) 0.0628(13) Uani 1 1 d . . . . .
H5SA H 1.184692 0.319925 0.243340 0.094 Uiso 1 1 calc R U . . .
H5SB H 1.128240 0.293683 0.129454 0.094 Uiso 1 1 calc R U . . .
H5SC H 1.043332 0.309404 0.180740 0.094 Uiso 1 1 calc R U . . .
C6S C 1.0794(4) 0.4524(3) 0.0933(3) 0.0645(14) Uani 1 1 d . . . . .
H6SA H 1.102664 0.520289 0.100983 0.097 Uiso 1 1 calc R U . . .
H6SB H 0.993547 0.429000 0.081987 0.097 Uiso 1 1 calc R U . . .
H6SC H 1.090309 0.425301 0.038984 0.097 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'
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
O2 Cd1 O3 150.93(7) . 2_656 ?
O2 Cd1 N3 106.90(7) . . ?
O3 Cd1 N3 91.54(7) 2_656 . ?
O2 Cd1 N4 101.91(7) . 2_765 ?
O3 Cd1 N4 99.10(7) 2_656 2_765 ?
N3 Cd1 N4 93.48(8) . 2_765 ?
O2 Cd1 O4 90.06(7) . 2_656 ?
O3 Cd1 O4 69.63(6) 2_656 2_656 ?
N3 Cd1 O4 161.12(7) . 2_656 ?
N4 Cd1 O4 91.00(7) 2_765 2_656 ?
O2 Cd1 O1 70.23(6) . . ?
O3 Cd1 O1 86.18(7) 2_656 . ?
N3 Cd1 O1 95.26(7) . . ?
N4 Cd1 O1 169.66(7) 2_765 . ?
O4 Cd1 O1 82.48(7) 2_656 . ?
C1 O1 Cd1 112.66(16) . . ?
C2 O2 Cd1 117.89(15) . . ?
C23 O3 Cd1 117.30(15) . 2_656 ?
C24 O4 Cd1 110.98(16) . 2_656 ?
C4 N1 C15 122.4(2) . . ?
C21 N2 C18 123.5(2) . . ?
C35 N3 C39 117.3(2) . . ?
C35 N3 Cd1 122.91(17) . . ?
C39 N3 Cd1 119.47(18) . . ?
C45 N4 C47 116.9(2) . . ?
C45 N4 Cd1 119.23(18) . 2_765 ?
C47 N4 Cd1 123.46(18) . 2_765 ?
O1 C1 C6 121.1(2) . . ?
O1 C1 C2 118.2(2) . . ?
C6 C1 C2 120.7(2) . . ?
O2 C2 C3 124.9(2) . . ?
O2 C2 C1 114.8(2) . . ?
C3 C2 C1 120.2(2) . . ?
C2 C3 C4 116.3(2) . . ?
C2 C3 C7 118.3(2) . . ?
C4 C3 C7 124.6(2) . . ?
N1 C4 C3 121.4(2) . . ?
N1 C4 C5 119.0(2) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 124.2(2) . . ?
C5 C6 C1 115.2(2) . . ?
C5 C6 C11 124.3(2) . . ?
C1 C6 C11 120.3(2) . . ?
C10 C7 C8 107.4(2) . . ?
C10 C7 C9 109.0(2) . . ?
C8 C7 C9 105.5(2) . . ?
C10 C7 C3 108.5(2) . . ?
C8 C7 C3 116.0(2) . . ?
C9 C7 C3 110.2(2) . . ?
C6 C11 C14 111.0(2) . . ?
C6 C11 C12 111.4(2) . . ?
C14 C11 C12 107.6(2) . . ?
C6 C11 C13 109.1(2) . . ?
C14 C11 C13 108.2(2) . . ?
C12 C11 C13 109.6(2) . . ?
C20 C15 N1 123.3(2) . . ?
C20 C15 C16 117.6(2) . . ?
N1 C15 C16 118.6(2) . . ?
C17 C16 C15 121.0(2) . . ?
C16 C17 C18 121.5(2) . . ?
N2 C18 C17 118.3(2) . . ?
N2 C18 C19 123.8(2) . . ?
C17 C18 C19 117.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C15 121.7(2) . . ?
N2 C21 C22 120.2(2) . . ?
N2 C21 C26 120.3(2) . . ?
C22 C21 C26 119.5(2) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 C27 120.1(2) . . ?
C21 C22 C27 122.6(2) . . ?
O3 C23 C22 125.5(2) . . ?
O3 C23 C24 114.2(2) . . ?
C22 C23 C24 120.3(2) . . ?
O4 C24 C25 120.8(2) . . ?
O4 C24 C23 118.1(2) . . ?
C25 C24 C23 121.1(2) . . ?
C26 C25 C24 115.9(2) . . ?
C26 C25 C31 124.1(2) . . ?
C24 C25 C31 119.9(2) . . ?
C25 C26 C21 124.4(2) . . ?
C29 C27 C28 109.2(3) . . ?
C29 C27 C30 111.4(3) . . ?
C28 C27 C30 102.9(3) . . ?
C29 C27 C22 108.1(2) . . ?
C28 C27 C22 111.9(2) . . ?
C30 C27 C22 113.3(2) . . ?
C34 C31 C32 108.9(2) . . ?
C34 C31 C33 107.7(2) . . ?
C32 C31 C33 110.2(2) . . ?
C34 C31 C25 110.9(2) . . ?
C32 C31 C25 110.3(2) . . ?
C33 C31 C25 108.7(2) . . ?
N3 C35 C36 122.9(2) . . ?
C35 C36 C37 120.0(3) . . ?
C38 C37 C36 116.7(2) . . ?
C38 C37 C40 121.3(2) . . ?
C36 C37 C40 121.8(2) . . ?
C39 C38 C37 120.4(3) . . ?
N3 C39 C38 122.8(3) . . ?
C37 C40 C41 108.4(2) . . ?
C42 C41 C40 115.2(2) . . ?
C43 C42 C41 110.2(2) . . ?
C44 C43 C46 117.3(3) . . ?
C44 C43 C42 122.1(3) . . ?
C46 C43 C42 120.5(2) . . ?
C45 C44 C43 119.9(3) . . ?
N4 C45 C44 123.2(3) . . ?
C47 C46 C43 119.5(3) . . ?
N4 C47 C46 123.2(3) . . ?
C1S N1S C3S 121.8(3) . . ?
C1S N1S C2S 120.4(3) . . ?
C3S N1S C2S 117.3(3) . . ?
C4S N2S C5S 124.5(3) . . ?
C4S N2S C6S 119.2(3) . . ?
C5S N2S C6S 116.2(3) . . ?
O1S C1S N1S 125.7(3) . . ?
O2S C4S N2S 126.9(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 O2 2.1957(18) . ?
Cd1 O3 2.2165(18) 2_656 ?
Cd1 N3 2.296(2) . ?
Cd1 N4 2.306(2) 2_765 ?
Cd1 O4 2.3850(18) 2_656 ?
Cd1 O1 2.3993(19) . ?
O1 C1 1.240(3) . ?
O2 C2 1.294(3) . ?
O3 C23 1.298(3) . ?
O4 C24 1.242(3) . ?
N1 C4 1.310(3) . ?
N1 C15 1.402(3) . ?
N2 C21 1.309(3) . ?
N2 C18 1.400(3) . ?
N3 C35 1.338(3) . ?
N3 C39 1.345(3) . ?
N4 C45 1.344(3) . ?
N4 C47 1.346(3) . ?
C1 C6 1.469(4) . ?
C1 C2 1.513(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.457(4) . ?
C3 C7 1.544(3) . ?
C4 C5 1.483(3) . ?
C5 C6 1.342(3) . ?
C6 C11 1.531(3) . ?
C7 C10 1.541(4) . ?
C7 C8 1.541(3) . ?
C7 C9 1.544(4) . ?
C11 C14 1.533(4) . ?
C11 C12 1.536(4) . ?
C11 C13 1.541(4) . ?
C15 C20 1.398(4) . ?
C15 C16 1.407(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.406(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.385(4) . ?
C21 C22 1.454(3) . ?
C21 C26 1.479(3) . ?
C22 C23 1.383(4) . ?
C22 C27 1.542(3) . ?
C23 C24 1.510(3) . ?
C24 C25 1.466(3) . ?
C25 C26 1.334(4) . ?
C25 C31 1.538(3) . ?
C27 C29 1.514(5) . ?
C27 C28 1.535(4) . ?
C27 C30 1.539(4) . ?
C31 C34 1.527(4) . ?
C31 C32 1.528(4) . ?
C31 C33 1.537(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.388(4) . ?
C37 C40 1.499(4) . ?
C38 C39 1.375(4) . ?
C40 C41 1.530(4) . ?
C41 C42 1.528(4) . ?
C42 C43 1.509(4) . ?
C43 C44 1.383(4) . ?
C43 C46 1.395(4) . ?
C44 C45 1.380(4) . ?
C46 C47 1.382(4) . ?
O1S C1S 1.217(4) . ?
O2S C4S 1.226(4) . ?
N1S C1S 1.315(4) . ?
N1S C3S 1.446(4) . ?
N1S C2S 1.449(4) . ?
N2S C4S 1.317(4) . ?
N2S C5S 1.435(4) . ?
N2S C6S 1.459(4) . ?
