#------------------------------------------------------------------------------
#$Date: 2023-06-02 11:28:42 +0300 (Fri, 02 Jun 2023) $
#$Revision: 284147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107291.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_8107291
loop_
_publ_author_name
'Zhang, Hua-Xiang'
_publ_section_title
;
 Crystal structure of
 catena-poly[(5,5′-dimethyl-2,2′-bipyridine-κ 2
 N,N′)-(μ
 3-hydrogen-1,1′,1″-(1,3,5-triazine-2,4,6-triyl)tris(piperidine-4-carboxylato)-
 κ 5 O:O,O′:O″,O‴)-cadmium(II)], C33H40CdN8O6
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1051
_journal_page_last               1053
_journal_paper_doi               10.1515/ncrs-2022-0351
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C33 H40 Cd N8 O6'
_chemical_formula_sum            'C33 H40 Cd N8 O6'
_chemical_formula_weight         757.13
_chemical_name_systematic
;
catena-[(5,5'-dimethyl-2,2'-bipyridine-κ² N, N')-(μ₃-hydrogen 
1,1',1''-(1,3,5-triazine-2,4,6-triyl)tris(piperidine-4-carboxylato)-κ⁶ 
O, O, O', O'', O''')-cadmium(II)]
;
_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     dual
_cell_angle_alpha                93.976(5)
_cell_angle_beta                 102.005(7)
_cell_angle_gamma                111.827(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6468(11)
_cell_length_b                   11.6739(9)
_cell_length_c                   14.5312(9)
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9320
_cell_measurement_theta_min      3.1290
_cell_volume                     1618.4(3)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001) [1]'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001) [1]'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2563
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Advance CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.528
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_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    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0480
_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)+(0.0354P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4293
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0351_suppl.cif
_cod_data_source_block           exp_2927
_cod_original_cell_volume        1618.4(2)
_cod_database_code               8107291
_chemical_oxdiff_formula         C10H11O2S
_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   0.930
_shelx_estimated_absorpt_t_min   0.867
_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 C(H,H,H) groups
2. Restrained distances
 O2_$1-H2_$1
 0.82 with sigma of 0.02
3. Rigid bond restraints
 Cd1, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C1 \\sim O2 \\sim O1A \\sim O1: within 3.8A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3.8A
5. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2a), C11(H11), C18(H18)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C9(H9a,H9b), C10(H10a,
 H10b), C13(H13a,H13b), C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b),
 C19(H19a,H19b), C20(H20a,H20b)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31)
6.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.64004(3) 0.49225(3) 0.44780(2) 0.03877(13) Uani 1 1 d . U . . .
O1 O -0.5068(12) 0.4547(9) -0.1090(6) 0.089(3) Uani 0.815(18) 1 d . U P A 1
O2 O -0.3998(5) 0.4152(4) -0.2100(3) 0.0797(14) Uani 1 1 d . U . . .
O3 O -0.6320(4) -0.3048(3) 0.4685(3) 0.0791(12) Uani 1 1 d . . . . .
O4 O -0.4601(4) -0.3669(3) 0.4867(2) 0.0476(9) Uani 1 1 d . . . . .
O5 O 0.5792(4) 0.3139(3) 0.3246(3) 0.0738(11) Uani 1 1 d . U . . .
O6 O 0.4547(4) 0.4251(3) 0.3060(2) 0.0484(8) Uani 1 1 d . . . . .
N1 N 0.8190(4) 0.6012(3) 0.3773(3) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.8491(4) 0.5829(3) 0.5641(3) 0.0382(9) Uani 1 1 d . . . . .
N3 N 0.0576(4) 0.0522(3) 0.1551(2) 0.0396(9) Uani 1 1 d . . . . .
N4 N -0.1285(4) 0.1031(3) 0.0958(2) 0.0367(9) Uani 1 1 d . . . . .
N5 N -0.3050(4) 0.0740(3) 0.1817(3) 0.0397(9) Uani 1 1 d . . . . .
N6 N -0.1071(4) 0.0244(3) 0.2428(3) 0.0391(9) Uani 1 1 d . . . . .
N7 N -0.2763(4) 0.0005(4) 0.3245(3) 0.0498(11) Uani 1 1 d . . . . .
N8 N -0.3137(4) 0.1587(3) 0.0422(3) 0.0452(10) Uani 1 1 d . . . . .
C1 C -0.4422(6) 0.3979(5) -0.1335(4) 0.0543(14) Uani 1 1 d . U . . .
C2 C -0.4270(5) 0.2884(4) -0.0901(3) 0.0445(12) Uani 1 1 d . . . . .
H2A H -0.500564 0.212431 -0.130104 0.053 Uiso 1 1 calc R U . . .
C3 C -0.2878(5) 0.2790(4) -0.0893(3) 0.0465(12) Uani 1 1 d . . . . .
H3A H -0.275475 0.275950 -0.153577 0.056 Uiso 1 1 calc R U . . .
H3B H -0.211998 0.352537 -0.049915 0.056 Uiso 1 1 calc R U . . .
C4 C -0.2828(6) 0.1644(5) -0.0514(3) 0.0518(13) Uani 1 1 d . . . . .
H4A H -0.350216 0.090770 -0.095707 0.062 Uiso 1 1 calc R U . . .
H4B H -0.190628 0.164143 -0.046250 0.062 Uiso 1 1 calc R U . . .
C5 C -0.4427(6) 0.1717(5) 0.0479(4) 0.0521(14) Uani 1 1 d . . . . .
H5A H -0.448220 0.177364 0.113783 0.063 Uiso 1 1 calc R U . . .
H5B H -0.522120 0.098430 0.011402 0.063 Uiso 1 1 calc R U . . .
C6 C -0.4488(6) 0.2871(5) 0.0097(4) 0.0571(15) Uani 1 1 d . . . . .
H6A H -0.377239 0.360903 0.051711 0.068 Uiso 1 1 calc R U . . .
H6B H -0.539012 0.289763 0.008864 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2472(5) 0.1091(4) 0.1086(3) 0.0356(11) Uani 1 1 d . . . . .
C8 C -0.2270(5) 0.0344(4) 0.2470(3) 0.0380(11) Uani 1 1 d . . . . .
C9 C -0.4044(5) 0.0072(4) 0.3407(3) 0.0453(12) Uani 1 1 d . . . . .
H9A H -0.453706 0.028008 0.284689 0.054 Uiso 1 1 calc R U . . .
H9B H -0.381430 0.072203 0.394128 0.054 Uiso 1 1 calc R U . . .
C10 C -0.4980(5) -0.1186(4) 0.3615(3) 0.0400(11) Uani 1 1 d . . . . .
H10A H -0.578307 -0.111009 0.378497 0.048 Uiso 1 1 calc R U . . .
H10B H -0.532048 -0.180763 0.304413 0.048 Uiso 1 1 calc R U . . .
C11 C -0.4196(5) -0.1624(4) 0.4425(3) 0.0371(11) Uani 1 1 d . . . . .
H11 H -0.394831 -0.100645 0.499555 0.045 Uiso 1 1 calc R U . . .
C12 C -0.5114(5) -0.2884(4) 0.4653(3) 0.0431(12) Uani 1 1 d . . . . .
C13 C -0.2844(5) -0.1590(4) 0.4257(3) 0.0479(13) Uani 1 1 d . . . . .
H13A H -0.304093 -0.224299 0.373268 0.057 Uiso 1 1 calc R U . . .
H13B H -0.232046 -0.176360 0.482115 0.057 Uiso 1 1 calc R U . . .
C14 C -0.1958(5) -0.0349(5) 0.4031(3) 0.0513(13) Uani 1 1 d . . . . .
H14A H -0.162918 0.028831 0.459002 0.062 Uiso 1 1 calc R U . . .
H14B H -0.114781 -0.040634 0.385846 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0628(5) 0.0607(3) 0.1654(3) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.1336(5) 0.1210(4) 0.0902(3) 0.0433(12) Uani 1 1 d . . . . .
H16A H 0.070481 0.141107 0.042088 0.052 Uiso 1 1 calc R U . . .
H16B H 0.170054 0.069292 0.058285 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2538(5) 0.2411(4) 0.1447(3) 0.0408(11) Uani 1 1 d . . . . .
H17A H 0.305529 0.284166 0.101142 0.049 Uiso 1 1 calc R U . . .
H17B H 0.216796 0.295672 0.172444 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3514(5) 0.2122(4) 0.2233(3) 0.0394(11) Uani 1 1 d . . . . .
H18 H 0.391479 0.160894 0.193482 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2680(5) 0.1366(4) 0.2881(3) 0.0402(11) Uani 1 1 d . . . . .
H19A H 0.328897 0.112295 0.334667 0.048 Uiso 1 1 calc R U . . .
H19B H 0.233947 0.188519 0.322241 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1453(5) 0.0208(4) 0.2320(3) 0.0428(12) Uani 1 1 d . . . . .
H20A H 0.179660 -0.036786 0.205260 0.051 Uiso 1 1 calc R U . . .
H20B H 0.089899 -0.020562 0.274335 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4707(5) 0.3263(5) 0.2854(3) 0.0427(12) Uani 1 1 d . . . . .
C22 C 0.7981(5) 0.6121(4) 0.2853(3) 0.0454(12) Uani 1 1 d . . . . .
H22 H 0.706795 0.576738 0.247542 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9046(6) 0.6730(4) 0.2417(4) 0.0505(13) Uani 1 1 d . . . . .
C24 C 1.0380(6) 0.7162(4) 0.2993(4) 0.0523(14) Uani 1 1 d . . . . .
H24 H 1.113099 0.754193 0.273224 0.063 Uiso 1 1 calc R U . . .
C25 C 1.0640(5) 0.7051(4) 0.3940(4) 0.0488(13) Uani 1 1 d . . . . .
H25 H 1.155146 0.735037 0.431710 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9504(5) 0.6478(4) 0.4327(3) 0.0368(11) Uani 1 1 d . . . . .
C27 C 0.9676(5) 0.6339(4) 0.5344(3) 0.0377(11) Uani 1 1 d . . . . .
C28 C 1.0966(5) 0.6671(4) 0.5977(4) 0.0456(12) Uani 1 1 d . . . . .
H28 H 1.177928 0.701554 0.577237 0.055 Uiso 1 1 calc R U . . .
C29 C 1.1047(5) 0.6492(4) 0.6910(4) 0.0486(13) Uani 1 1 d . . . . .
H29 H 1.191658 0.670596 0.733090 0.058 Uiso 1 1 calc R U . . .
C30 C 0.9837(5) 0.5993(4) 0.7228(3) 0.0436(12) Uani 1 1 d . . . . .
C31 C 0.8587(5) 0.5676(4) 0.6547(4) 0.0464(12) Uani 1 1 d . . . . .
H31 H 0.776055 0.533387 0.673696 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9851(6) 0.5761(5) 0.8236(3) 0.0570(14) Uani 1 1 d . . . . .
H32A H 0.899858 0.508176 0.824102 0.085 Uiso 1 1 calc R U . . .
H32B H 0.993239 0.650120 0.861918 0.085 Uiso 1 1 calc R U . . .
H32C H 1.063218 0.555311 0.849041 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8719(7) 0.6877(5) 0.1391(4) 0.0772(19) Uani 1 1 d . . . . .
H33A H 0.875462 0.770473 0.134698 0.116 Uiso 1 1 calc R U . . .
H33B H 0.779943 0.627442 0.107205 0.116 Uiso 1 1 calc R U . . .
H33C H 0.939190 0.674579 0.109607 0.116 Uiso 1 1 calc R U . . .
H2 H -0.408(12) 0.477(6) -0.233(7) 0.22(5) Uiso 1 1 d . . . . .
O1A O -0.393(6) 0.500(3) -0.073(2) 0.096(10) Uani 0.185(18) 1 d . U P A 2
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
O4 Cd1 O3 52.43(12) 2_556 2_556
O4 Cd1 O3 124.30(12) 1_665 2_556
O4 Cd1 O4 78.10(11) 2_556 1_665
O4 Cd1 O5 136.85(13) 1_665 .
O4 Cd1 O5 88.82(12) 2_556 .
O4 Cd1 O6 84.02(12) 1_665 .
O4 Cd1 O6 82.38(11) 2_556 .
O5 Cd1 O3 72.52(15) . 2_556
O6 Cd1 O3 109.49(12) . 2_556
O6 Cd1 O5 53.33(12) . .
N1 Cd1 O3 124.14(13) . 2_556
N1 Cd1 O4 175.27(11) . 2_556
N1 Cd1 O4 106.41(11) . 1_665
N1 Cd1 O5 86.86(13) . .
N1 Cd1 O6 96.55(12) . .
N2 Cd1 O3 80.03(13) . 2_556
N2 Cd1 O4 110.38(12) . 2_556
N2 Cd1 O4 97.77(12) . 1_665
N2 Cd1 O5 125.23(13) . .
N2 Cd1 O6 167.22(11) . .
N2 Cd1 N1 70.78(13) . .
C1 O2 H2 114(7) . .
C12 O3 Cd1 87.9(3) . 2_556
Cd1 O4 Cd1 101.90(11) 2_556 1_445
C12 O4 Cd1 96.7(3) . 2_556
C12 O4 Cd1 151.4(3) . 1_445
C21 O5 Cd1 90.7(3) . .
C21 O6 Cd1 93.0(3) . .
C22 N1 Cd1 123.7(3) . .
C22 N1 C26 119.1(4) . .
C26 N1 Cd1 117.1(3) . .
C27 N2 Cd1 117.3(3) . .
C31 N2 Cd1 122.4(3) . .
C31 N2 C27 119.2(4) . .
C15 N3 C16 121.2(4) . .
C15 N3 C20 120.6(4) . .
C16 N3 C20 113.5(4) . .
C15 N4 C7 114.4(4) . .
C7 N5 C8 112.8(4) . .
C8 N6 C15 114.2(4) . .
C8 N7 C9 123.9(4) . .
C8 N7 C14 121.3(4) . .
C14 N7 C9 114.6(4) . .
C5 N8 C4 115.6(4) . .
C7 N8 C4 119.7(4) . .
C7 N8 C5 122.2(4) . .
O1 C1 O2 120.2(5) . .
O1 C1 C2 124.1(5) . .
O2 C1 C2 114.8(5) . .
O2 C1 O1A 111.9(15) . .
O1A C1 C2 113.8(16) . .
C1 C2 H2A 106.9 . .
C1 C2 C3 113.2(4) . .
C1 C2 C6 113.1(4) . .
C3 C2 H2A 106.9 . .
C6 C2 H2A 106.9 . .
C6 C2 C3 109.3(4) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C4 C3 C2 110.7(4) . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
N8 C4 C3 111.7(4) . .
N8 C4 H4A 109.3 . .
N8 C4 H4B 109.3 . .
C3 C4 H4A 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
N8 C5 H5A 109.5 . .
N8 C5 H5B 109.5 . .
N8 C5 C6 110.8(4) . .
H5A C5 H5B 108.1 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
C2 C6 H6A 109.3 . .
C2 C6 H6B 109.3 . .
C5 C6 C2 111.5(4) . .
C5 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
N4 C7 N5 126.4(4) . .
N4 C7 N8 116.4(4) . .
N5 C7 N8 117.1(4) . .
N5 C8 N7 116.4(4) . .
N6 C8 N5 126.7(4) . .
N6 C8 N7 116.9(4) . .
N7 C9 H9A 109.7 . .
N7 C9 H9B 109.7 . .
N7 C9 C10 109.8(4) . .
H9A C9 H9B 108.2 . .
C10 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C11 C10 C9 111.6(4) . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C10 C11 H11 106.2 . .
C10 C11 C12 112.8(4) . .
C12 C11 H11 106.2 . .
C13 C11 C10 111.4(3) . .
C13 C11 H11 106.2 . .
C13 C11 C12 113.5(4) . .
O3 C12 O4 122.1(4) . .
O3 C12 C11 117.8(5) . .
O4 C12 C11 119.9(4) . .
C11 C13 H13A 109.0 . .
C11 C13 H13B 109.0 . .
C11 C13 C14 112.9(4) . .
H13A C13 H13B 107.8 . .
C14 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
N7 C14 C13 110.5(4) . .
N7 C14 H14A 109.6 . .
N7 C14 H14B 109.6 . .
C13 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N4 C15 N3 116.4(4) . .
N4 C15 N6 125.6(4) . .
N6 C15 N3 118.0(4) . .
N3 C16 H16A 109.6 . .
N3 C16 H16B 109.6 . .
N3 C16 C17 110.5(3) . .
H16A C16 H16B 108.1 . .
C17 C16 H16A 109.6 . .
C17 C16 H16B 109.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C18 C17 C16 110.5(4) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C17 C18 H18 108.2 . .
C17 C18 C19 109.5(4) . .
C19 C18 H18 108.2 . .
C21 C18 C17 114.8(4) . .
C21 C18 H18 108.2 . .
C21 C18 C19 107.8(3) . .
C18 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C20 C19 C18 111.7(3) . .
C20 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
N3 C20 C19 111.1(4) . .
N3 C20 H20A 109.4 . .
N3 C20 H20B 109.4 . .
C19 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
O5 C21 O6 120.6(5) . .
O5 C21 C18 117.7(4) . .
O6 C21 C18 121.1(5) . .
N1 C22 H22 117.9 . .
N1 C22 C23 124.2(5) . .
C23 C22 H22 117.9 . .
C22 C23 C33 121.0(5) . .
C24 C23 C22 115.4(5) . .
C24 C23 C33 123.6(5) . .
C23 C24 H24 119.0 . .
C25 C24 C23 122.1(4) . .
C25 C24 H24 119.0 . .
C24 C25 H25 120.7 . .
C24 C25 C26 118.6(5) . .
C26 C25 H25 120.7 . .
N1 C26 C25 120.5(4) . .
N1 C26 C27 116.8(4) . .
C25 C26 C27 122.6(4) . .
N2 C27 C26 116.8(4) . .
N2 C27 C28 120.0(4) . .
C28 C27 C26 123.1(4) . .
C27 C28 H28 120.0 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28 120.0 . .
C28 C29 H29 119.8 . .
C28 C29 C30 120.5(5) . .
C30 C29 H29 119.8 . .
C29 C30 C32 123.2(5) . .
C31 C30 C29 115.8(5) . .
C31 C30 C32 120.9(5) . .
N2 C31 C30 124.4(5) . .
N2 C31 H31 117.8 . .
C30 C31 H31 117.8 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C23 C33 H33A 109.5 . .
C23 C33 H33B 109.5 . .
C23 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.559(4) 2_556
Cd1 O4 2.363(3) 2_556
Cd1 O4 2.363(3) 1_665
Cd1 O5 2.441(3) .
Cd1 O6 2.385(3) .
Cd1 N1 2.343(3) .
Cd1 N2 2.316(4) .
O1 C1 1.203(7) .
O2 C1 1.286(6) .
O2 H2 0.84(2) .
O3 C12 1.238(6) .
O4 C12 1.255(6) .
O5 C21 1.241(6) .
O6 C21 1.253(5) .
N1 C22 1.333(5) .
N1 C26 1.344(6) .
N2 C27 1.355(5) .
N2 C31 1.329(6) .
N3 C15 1.359(5) .
N3 C16 1.458(5) .
N3 C20 1.461(6) .
N4 C7 1.342(5) .
N4 C15 1.338(6) .
N5 C7 1.349(5) .
N5 C8 1.350(6) .
N6 C8 1.337(6) .
N6 C15 1.344(5) .
N7 C8 1.362(5) .
N7 C9 1.460(6) .
N7 C14 1.460(6) .
N8 C4 1.464(5) .
N8 C5 1.456(6) .
N8 C7 1.365(6) .
C1 C2 1.510(7) .
C1 O1A 1.29(3) .
C2 H2A 0.9800 .
C2 C3 1.524(6) .
C2 C6 1.516(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.496(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.509(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.530(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.528(6) .
C11 H11 0.9800 .
C11 C12 1.537(6) .
C11 C13 1.496(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.509(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.523(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.522(6) .
C18 H18 0.9800 .
C18 C19 1.528(6) .
C18 C21 1.516(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.513(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 H22 0.9300 .
C22 C23 1.397(6) .
C23 C24 1.374(7) .
C23 C33 1.496(7) .
C24 H24 0.9300 .
C24 C25 1.371(7) .
C25 H25 0.9300 .
C25 C26 1.400(6) .
C26 C27 1.479(6) .
C27 C28 1.382(7) .
C28 H28 0.9300 .
C28 C29 1.375(6) .
C29 H29 0.9300 .
C29 C30 1.393(7) .
C30 C31 1.387(7) .
C30 C32 1.506(6) .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
Cd1 O3 C12 O4 9.6(5) 2_556 . . .
Cd1 O3 C12 C11 -165.0(4) 2_556 . . .
Cd1 O4 C12 O3 -10.5(5) 2_556 . . .
Cd1 O4 C12 O3 119.9(6) 1_445 . . .
Cd1 O4 C12 C11 164.0(3) 2_556 . . .
Cd1 O4 C12 C11 -65.6(8) 1_445 . . .
Cd1 O5 C21 O6 15.4(5) . . . .
Cd1 O5 C21 C18 -156.1(3) . . . .
Cd1 O6 C21 O5 -15.8(5) . . . .
Cd1 O6 C21 C18 155.4(4) . . . .
Cd1 N1 C22 C23 -177.7(3) . . . .
Cd1 N1 C26 C25 174.7(3) . . . .
Cd1 N1 C26 C27 -4.6(5) . . . .
Cd1 N2 C27 C26 11.0(5) . . . .
Cd1 N2 C27 C28 -167.3(3) . . . .
Cd1 N2 C31 C30 167.2(4) . . . .
O1 C1 C2 C3 -147.9(9) . . . .
O1 C1 C2 C6 -22.9(11) . . . .
O2 C1 C2 C3 42.9(7) . . . .
O2 C1 C2 C6 167.9(5) . . . .
N1 C22 C23 C24 4.1(7) . . . .
N1 C22 C23 C33 -176.4(4) . . . .
N1 C26 C27 N2 -4.2(5) . . . .
N1 C26 C27 C28 174.0(4) . . . .
N2 C27 C28 C29 -0.5(6) . . . .
N3 C16 C17 C18 57.0(5) . . . .
N7 C9 C10 C11 53.2(5) . . . .
N8 C5 C6 C2 53.9(6) . . . .
C1 C2 C3 C4 -176.4(4) . . . .
C1 C2 C6 C5 176.1(5) . . . .
C2 C3 C4 N8 -54.0(6) . . . .
C3 C2 C6 C5 -56.8(6) . . . .
C4 N8 C5 C6 -52.0(6) . . . .
C4 N8 C7 N4 19.6(6) . . . .
C4 N8 C7 N5 -162.1(4) . . . .
C5 N8 C4 C3 52.7(6) . . . .
C5 N8 C7 N4 -179.4(4) . . . .
C5 N8 C7 N5 -1.1(6) . . . .
C6 C2 C3 C4 56.6(5) . . . .
C7 N4 C15 N3 179.6(3) . . . .
C7 N4 C15 N6 0.7(6) . . . .
C7 N5 C8 N6 -2.2(6) . . . .
C7 N5 C8 N7 178.3(4) . . . .
C7 N8 C4 C3 -145.1(4) . . . .
C7 N8 C5 C6 146.3(4) . . . .
C8 N5 C7 N4 2.5(6) . . . .
C8 N5 C7 N8 -175.7(4) . . . .
C8 N6 C15 N3 -179.3(4) . . . .
C8 N6 C15 N4 -0.4(6) . . . .
C8 N7 C9 C10 128.3(4) . . . .
C8 N7 C14 C13 -128.5(4) . . . .
C9 N7 C8 N5 -1.2(6) . . . .
C9 N7 C8 N6 179.2(4) . . . .
C9 N7 C14 C13 56.8(5) . . . .
C9 C10 C11 C12 179.8(4) . . . .
C9 C10 C11 C13 -51.2(5) . . . .
C10 C11 C12 O3 -43.4(6) . . . .
C10 C11 C12 O4 141.9(4) . . . .
C10 C11 C13 C14 51.1(5) . . . .
C11 C13 C14 N7 -52.9(6) . . . .
C12 C11 C13 C14 179.7(4) . . . .
C13 C11 C12 O3 -171.3(4) . . . .
C13 C11 C12 O4 14.0(6) . . . .
C14 N7 C8 N5 -175.3(4) . . . .
C14 N7 C8 N6 5.0(6) . . . .
C14 N7 C9 C10 -57.2(5) . . . .
C15 N3 C16 C17 98.2(5) . . . .
C15 N3 C20 C19 -100.0(4) . . . .
C15 N4 C7 N5 -1.8(6) . . . .
C15 N4 C7 N8 176.3(4) . . . .
C15 N6 C8 N5 1.2(6) . . . .
C15 N6 C8 N7 -179.2(4) . . . .
C16 N3 C15 N4 18.8(5) . . . .
C16 N3 C15 N6 -162.2(4) . . . .
C16 N3 C20 C19 56.0(5) . . . .
C16 C17 C18 C19 -55.4(5) . . . .
C16 C17 C18 C21 -176.9(3) . . . .
C17 C18 C19 C20 54.1(5) . . . .
C17 C18 C21 O5 -153.4(4) . . . .
C17 C18 C21 O6 35.1(6) . . . .
C18 C19 C20 N3 -53.7(5) . . . .
C19 C18 C21 O5 84.2(5) . . . .
C19 C18 C21 O6 -87.3(5) . . . .
C20 N3 C15 N4 173.0(4) . . . .
C20 N3 C15 N6 -8.0(6) . . . .
C20 N3 C16 C17 -57.6(5) . . . .
C21 C18 C19 C20 179.6(4) . . . .
C22 N1 C26 C25 -1.0(6) . . . .
C22 N1 C26 C27 179.7(3) . . . .
C22 C23 C24 C25 -2.9(7) . . . .
C23 C24 C25 C26 0.0(7) . . . .
C24 C25 C26 N1 2.1(6) . . . .
C24 C25 C26 C27 -178.7(4) . . . .
C25 C26 C27 N2 176.5(4) . . . .
C25 C26 C27 C28 -5.3(6) . . . .
C26 N1 C22 C23 -2.2(6) . . . .
C26 C27 C28 C29 -178.7(4) . . . .
C27 N2 C31 C30 -0.8(7) . . . .
C27 C28 C29 C30 -0.9(7) . . . .
C28 C29 C30 C31 1.3(6) . . . .
C28 C29 C30 C32 179.4(4) . . . .
C29 C30 C31 N2 -0.5(7) . . . .
C31 N2 C27 C26 179.6(4) . . . .
C31 N2 C27 C28 1.3(6) . . . .
C32 C30 C31 N2 -178.6(4) . . . .
C33 C23 C24 C25 177.6(4) . . . .
O1A C1 C2 C3 -88(3) . . . .
O1A C1 C2 C6 37(3) . . . .
