#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:38:40 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229151 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231493.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_7231493
loop_
_publ_author_name
'Bai, Nannan'
'Gao, Ruicheng'
'Wang, Haihua'
'Wu, Yunlong'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Five transition metal coordination polymers driven by a semirigid
 trifunctional nicotinic acid ligand: selective adsorption and magnetic
 properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/C8CE01003J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.5(C76 H60 Cd6 N8 O32)'
_chemical_formula_sum            'C38 H30 Cd3 N4 O16'
_chemical_formula_weight         1135.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.709(9)
_cell_length_b                   7.843(2)
_cell_length_c                   21.873(6)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.579
_cell_volume                     4084.9(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10020
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.579
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0318
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3268
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01003j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7231489--7231493.cif.'
_cod_original_cell_volume        4085.1(19)
_cod_database_code               7231493
_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.
;
_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. Rigid body (RIGU) restrains
 O8, O8A, N2A, C15A, C17A, C18A, C16A, C19A, C15, C16, C17, C18, N2, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O4A)=Sof(O7A)=Sof(O6A)=Sof(O5A)=Sof(O8A)=Sof(N2A)=Sof(C15A)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(C15)=Sof(C16)=Sof(H16C)=Sof(H16D)=
 Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(N2)=Sof(C19)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
 Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=FVAR(2)
4.a Riding coordinates:
 C19(H19D,H19E,H19F)
4.b Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C18A(H18A,H18B), C16A(H16A,H16B), C16(H16C,H16D), C17(H17C,
 H17D), C18(H18C,H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C9(H9), C5(H5), C6(H6), C13(H13)
4.d Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.40195(2) 1.47695(3) 0.56691(2) 0.02420(10) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.73750(5) 0.2500 0.03129(13) Uani 1 2 d S T P . .
O3 O 0.22925(10) 0.7798(4) 0.26515(15) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.17734(15) 0.8287(4) 0.2388(2) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.16787(15) 0.8595(5) 0.2900(2) 0.0288(8) Uani 1 1 d . . . . .
H3 H 0.1980 0.8528 0.3472 0.035 Uiso 1 1 calc R . . . .
C2 C 0.11416(15) 0.9009(5) 0.2590(2) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.06947(15) 0.9098(5) 0.1745(2) 0.0281(8) Uani 1 1 d . . . . .
O1 O 0.3254(9) 1.293(3) 0.4539(11) 0.038(4) Uani 0.73(7) 1 d . . . A 1
C14 C 0.35823(19) 1.1742(5) 0.4928(3) 0.0366(10) Uani 1 1 d . . . . .
O2 O 0.4078(7) 1.1887(9) 0.5568(12) 0.062(6) Uani 0.73(7) 1 d . . . A 1
C11 C 0.29098(16) 0.9769(5) 0.3750(2) 0.0280(8) Uani 1 1 d . . . . .
H11 H 0.2694 1.0715 0.3407 0.034 Uiso 1 1 calc R . . . .
C10 C 0.27551(14) 0.8123(5) 0.3460(2) 0.0252(8) Uani 1 1 d . . . . .
C12 C 0.33875(17) 1.0000(4) 0.4554(2) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.30664(15) 0.6777(5) 0.3964(2) 0.0281(8) Uani 1 1 d . . . . .
H9 H 0.2949 0.5653 0.3754 0.034 Uiso 1 1 calc R . . . .
C5 C 0.13423(15) 0.8415(5) 0.1554(2) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.1414 0.8222 0.1200 0.038 Uiso 1 1 calc R . . . .
C7 C 0.10834(17) 0.9387(6) 0.3209(2) 0.0334(9) Uani 1 1 d . . . . .
C6 C 0.08116(16) 0.8822(6) 0.1240(2) 0.0347(9) Uani 1 1 d . . . . .
H6 H 0.0518 0.8918 0.0667 0.042 Uiso 1 1 calc R . . . .
C8 C 0.01073(17) 0.9458(6) 0.1356(2) 0.0348(10) Uani 1 1 d . . . . .
O4 O -0.0011(2) 0.9701(7) 0.1806(3) 0.0334(14) Uani 0.500(4) 1 d . . . B 1
O5 O 0.1198(3) 1.0692(8) 0.3536(4) 0.0424(16) Uani 0.500(4) 1 d . . . B 1
N1 N 0.35302(13) 0.6989(4) 0.47438(18) 0.0319(8) Uani 1 1 d . . . . .
C13 C 0.36863(16) 0.8578(5) 0.5026(2) 0.0337(9) Uani 1 1 d . . . . .
H13 H 0.4018 0.8743 0.5577 0.040 Uiso 1 1 calc R . . . .
O6 O 0.0914(2) 0.8042(7) 0.3378(3) 0.0324(13) Uani 0.500(4) 1 d . . . B 1
O7 O -0.0255(3) 0.9766(11) 0.0613(4) 0.0409(17) Uani 0.500(4) 1 d . . . B 1
O4A O -0.0157(2) 0.8092(8) 0.1381(3) 0.0422(16) Uani 0.500(4) 1 d . . . B 2
O7A O -0.0134(3) 1.0607(10) 0.0972(6) 0.0523(19) Uani 0.500(4) 1 d . . . B 2
O6A O 0.0623(3) 0.9680(8) 0.2979(4) 0.0407(15) Uani 0.500(4) 1 d . . . B 2
O5A O 0.1522(3) 0.9671(11) 0.3935(4) 0.054(2) Uani 0.500(4) 1 d . . . B 2
O8 O 0.0013(3) 0.5816(9) 0.1685(4) 0.0546(18) Uani 0.500(4) 1 d . U . B -1
O8A O 0.0757(3) 0.5743(9) 0.3088(4) 0.0548(19) Uani 0.500(4) 1 d . U . B 2
N2A N 0.1452(4) 0.4548(10) 0.3210(7) 0.064(2) Uani 0.500(4) 1 d . U . B 2
C15A C 0.0910(5) 0.4897(15) 0.2798(8) 0.057(3) Uani 0.500(4) 1 d . U . B 2
C17A C 0.1017(10) 0.370(3) 0.1923(12) 0.092(5) Uani 0.500(4) 1 d . U . B 2
H17A H 0.1055 0.4551 0.1627 0.110 Uiso 0.500(4) 1 calc R . . B 2
H17B H 0.0925 0.2582 0.1651 0.110 Uiso 0.500(4) 1 calc R . . B 2
C18A C 0.1540(8) 0.359(2) 0.2775(11) 0.086(4) Uani 0.500(4) 1 d . U . B 2
H18A H 0.1624 0.2389 0.2963 0.103 Uiso 0.500(4) 1 calc R . . B 2
H18B H 0.1859 0.4050 0.2841 0.103 Uiso 0.500(4) 1 calc R . . B 2
C16A C 0.0591(8) 0.421(2) 0.1933(10) 0.073(4) Uani 0.500(4) 1 d . U . B 2
H16A H 0.0354 0.3220 0.1822 0.088 Uiso 0.500(4) 1 calc R . . B 2
H16B H 0.0349 0.5100 0.1521 0.088 Uiso 0.500(4) 1 calc R . . B 2
C19A C 0.1921(6) 0.4841(18) 0.4094(9) 0.086(4) Uani 0.500(4) 1 d . U . B 2
H19A H 0.1878 0.5962 0.4244 0.129 Uiso 0.500(4) 1 calc GR . . B 2
H19B H 0.2279 0.4800 0.4216 0.129 Uiso 0.500(4) 1 calc GR . . B 2
H19C H 0.1917 0.3955 0.4406 0.129 Uiso 0.500(4) 1 calc GR . . B 2
C15 C 0.0387(6) 0.4995(15) 0.1756(9) 0.060(3) Uani 0.500(4) 1 d . U . B -1
C16 C 0.0847(8) 0.416(2) 0.2469(14) 0.090(4) Uani 0.500(4) 1 d . U . B -1
H16C H 0.0717 0.3131 0.2566 0.108 Uiso 0.500(4) 1 calc R . . B -1
H16D H 0.1033 0.4928 0.2944 0.108 Uiso 0.500(4) 1 calc R . . B -1
C17 C 0.1291(9) 0.362(3) 0.2346(15) 0.098(6) Uani 0.500(4) 1 d . U . B -1
H17C H 0.1593 0.4473 0.2574 0.117 Uiso 0.500(4) 1 calc R . . B -1
H17D H 0.1453 0.2471 0.2559 0.117 Uiso 0.500(4) 1 calc R . . B -1
C18 C 0.0881(8) 0.368(2) 0.1498(12) 0.093(4) Uani 0.500(4) 1 d . U . B -1
H18C H 0.0757 0.2497 0.1289 0.112 Uiso 0.500(4) 1 calc R . . B -1
H18D H 0.1048 0.4152 0.1282 0.112 Uiso 0.500(4) 1 calc R . . B -1
N2 N 0.0389(5) 0.4696(13) 0.1194(9) 0.082(3) Uani 0.500(4) 1 d . U . B -1
C19 C -0.0040(8) 0.5230(19) 0.0371(11) 0.102(5) Uani 0.500(4) 1 d . U . B -1
H19D H -0.0395 0.5254 0.0241 0.153 Uiso 0.500(4) 1 d R . . B -1
H19E H -0.0061 0.4448 0.0014 0.153 Uiso 0.500(4) 1 d R . . B -1
H19F H 0.0046 0.6350 0.0304 0.153 Uiso 0.500(4) 1 d R . . B -1
O2A O 0.3951(12) 1.186(2) 0.5741(14) 0.033(7) Uani 0.27(7) 1 d . . . A 2
O1A O 0.337(2) 1.304(7) 0.454(2) 0.027(8) Uani 0.27(7) 1 d . . . 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
O2 Cd1 O1 54.5(5) . .
O2 Cd1 O4 98.1(3) . 8_576
O2 Cd1 N1 134.9(5) . 1_565
O2 Cd1 O7 90.2(10) . 8_576
O4 Cd1 O1 151.3(5) 8_576 .
O4 Cd1 O7 54.0(2) 8_576 8_576
O5 Cd1 O1 94.5(6) 7_576 .
O5 Cd1 O2 90.1(10) 7_576 .
O5 Cd1 O4 93.6(2) 7_576 8_576
O5 Cd1 N1 114.7(2) 7_576 1_565
O5 Cd1 O7 147.2(2) 7_576 8_576
N1 Cd1 O1 85.2(5) 1_565 .
N1 Cd1 O4 115.90(16) 1_565 8_576
N1 Cd1 O7 87.3(2) 1_565 8_576
N1 Cd1 O4A 82.31(15) 1_565 8_576
N1 Cd1 O6A 115.99(17) 1_565 7_576
N1 Cd1 O5A 87.3(2) 1_565 7_576
N1 Cd1 O1A 84.1(12) 1_565 .
O7 Cd1 O1 112.1(6) 8_576 .
O7A Cd1 N1 109.0(2) 8_576 1_565
O7A Cd1 O4A 52.6(2) 8_576 8_576
O7A Cd1 O6A 98.8(3) 8_576 7_576
O7A Cd1 O5A 151.8(3) 8_576 7_576
O7A Cd1 O1A 105.9(15) 8_576 .
O6A Cd1 O4A 71.0(2) 7_576 8_576
O6A Cd1 O5A 53.0(2) 7_576 7_576
O5A Cd1 O4A 109.9(2) 7_576 8_576
O2A Cd1 N1 139.7(5) . 1_565
O2A Cd1 O4A 134.7(7) . 8_576
O2A Cd1 O7A 89.9(11) . 8_576
O2A Cd1 O6A 94.8(8) . 7_576
O2A Cd1 O5A 91.9(12) . 7_576
O2A Cd1 O1A 56.1(13) . .
O1A Cd1 O4A 147.8(13) . 8_576
O1A Cd1 O6A 140.8(12) . 7_576
O1A Cd1 O5A 98.4(14) . 7_576
O4 Cd2 O4 78.7(3) 2 .
O6 Cd2 O4 80.30(19) . .
O6 Cd2 O4 80.30(19) 2 2
O6 Cd2 O4 78.9(2) 2 .
O6 Cd2 O4 78.9(2) . 2
O6 Cd2 O6 153.0(3) . 2
O4A Cd2 O4A 150.7(3) 2 .
O4A Cd2 O6A 78.9(2) 2 2
O4A Cd2 O6A 78.9(2) . .
O4A Cd2 O6A 78.7(2) . 2
O4A Cd2 O6A 78.7(2) 2 .
O4A Cd2 O8A 98.8(2) . .
O4A Cd2 O8A 97.9(2) 2 .
O4A Cd2 O8A 98.8(2) 2 2
O4A Cd2 O8A 97.9(2) . 2
O6A Cd2 O6A 79.5(3) 2 .
O8 Cd2 O4 163.3(2) . 2
O8 Cd2 O4 84.7(2) . .
O8 Cd2 O6 96.9(2) . .
O8 Cd2 O6 98.2(2) . 2
O8A Cd2 O6A 164.8(2) 2 .
O8A Cd2 O6A 85.3(2) 2 2
O8A Cd2 O6A 85.3(2) . .
O8A Cd2 O6A 164.8(2) . 2
O8A Cd2 O8A 110.0(4) 2 .
C10 O3 C4 116.3(3) . .
C3 C4 O3 123.6(3) . .
C3 C4 C5 120.7(4) . .
C5 C4 O3 115.7(3) . .
C4 C3 H3 119.8 . .
C4 C3 C2 120.3(3) . .
C2 C3 H3 119.8 . .
C3 C2 C1 119.9(3) . .
C3 C2 C7 116.3(3) . .
C1 C2 C7 123.8(4) . .
C2 C1 C8 124.1(4) . .
C6 C1 C2 118.0(4) . .
C6 C1 C8 117.9(3) . .
C14 O1 Cd1 85.8(10) . .
O1 C14 Cd1 67.1(10) . .
O1 C14 O2 125.2(12) . .
O1 C14 C12 117.3(10) . .
O2 C14 Cd1 58.2(5) . .
O2 C14 C12 117.2(6) . .
C12 C14 Cd1 175.2(3) . .
O2A C14 Cd1 59.1(9) . .
O2A C14 C12 118.2(9) . .
O1A C14 Cd1 60.3(19) . .
O1A C14 C12 123.1(19) . .
O1A C14 O2A 118(2) . .
C14 O2 Cd1 94.4(6) . .
C10 C11 H11 121.1 . .
C10 C11 C12 117.9(3) . .
C12 C11 H11 121.1 . .
C11 C10 O3 121.0(3) . .
C9 C10 O3 118.7(3) . .
C9 C10 C11 120.3(3) . .
C11 C12 C14 121.7(3) . .
C11 C12 C13 118.7(3) . .
C13 C12 C14 119.6(3) . .
C10 C9 H9 118.9 . .
N1 C9 C10 122.3(3) . .
N1 C9 H9 118.9 . .
C4 C5 H5 120.2 . .
C6 C5 C4 119.6(4) . .
C6 C5 H5 120.2 . .
O5 C7 C2 123.5(5) . .
O5 C7 O6 122.8(5) . .
O6 C7 C2 113.6(4) . .
O6A C7 C2 119.5(4) . .
O6A C7 O5A 120.9(6) . .
O5A C7 C2 118.5(5) . .
C1 C6 H6 119.3 . .
C5 C6 C1 121.3(3) . .
C5 C6 H6 119.3 . .
O4 C8 C1 119.0(4) . .
O7 C8 C1 121.0(5) . .
O7 C8 O4 119.2(5) . .
O4A C8 C1 113.3(4) . .
O7A C8 C1 124.4(5) . .
O7A C8 O4A 121.3(6) . .
Cd2 O4 Cd1 105.4(2) . 8_475
C8 O4 Cd1 93.1(3) . 8_475
C8 O4 Cd2 119.6(4) . .
C7 O5 Cd1 101.6(4) . 7_576
C9 N1 Cd1 123.9(2) . 1_545
C13 N1 Cd1 117.9(2) . 1_545
C13 N1 C9 117.8(3) . .
C12 C13 H13 118.5 . .
N1 C13 C12 123.1(3) . .
N1 C13 H13 118.5 . .
Cd2 O6 Cd1 102.5(2) . 7_576
C7 O6 Cd1 82.3(3) . 7_576
C7 O6 Cd2 118.3(3) . .
C8 O7 Cd1 93.0(4) . 8_475
Cd2 O4A Cd1 103.3(2) . 8_475
C8 O4A Cd1 82.6(3) . 8_475
C8 O4A Cd2 122.6(4) . .
C8 O7A Cd1 101.7(5) . 8_475
Cd2 O6A Cd1 105.1(2) . 7_576
C7 O6A Cd1 93.6(4) . 7_576
C7 O6A Cd2 117.8(4) . .
C7 O5A Cd1 91.7(4) . 7_576
C15 O8 Cd2 134.9(8) . .
C15A O8A Cd2 131.2(8) . .
C15A N2A C18A 113.7(13) . .
C15A N2A C19A 125.5(11) . .
C18A N2A C19A 119.8(12) . .
O8A C15A N2A 122.4(12) . .
O8A C15A C16A 131.8(13) . .
N2A C15A C16A 105.4(13) . .
H17A C17A H17B 108.6 . .
C18A C17A H17A 110.4 . .
C18A C17A H17B 110.4 . .
C16A C17A H17A 110.4 . .
C16A C17A H17B 110.4 . .
C16A C17A C18A 106.6(17) . .
N2A C18A C17A 105.6(15) . .
N2A C18A H18A 110.6 . .
N2A C18A H18B 110.6 . .
C17A C18A H18A 110.6 . .
C17A C18A H18B 110.6 . .
H18A C18A H18B 108.8 . .
C15A C16A H16A 110.8 . .
C15A C16A H16B 110.8 . .
C17A C16A C15A 104.9(16) . .
C17A C16A H16A 110.8 . .
C17A C16A H16B 110.8 . .
H16A C16A H16B 108.8 . .
N2A C19A H19A 109.5 . .
N2A C19A H19B 109.5 . .
N2A C19A H19C 109.5 . .
H19A C19A H19B 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
O8 C15 C16 124.9(14) . .
N2 C15 O8 125.9(15) . .
N2 C15 C16 109.1(15) . .
C15 C16 H16C 110.1 . .
C15 C16 H16D 110.1 . .
C15 C16 C17 107.9(18) . .
H16C C16 H16D 108.4 . .
C17 C16 H16C 110.1 . .
C17 C16 H16D 110.1 . .
C16 C17 H17C 113.0 . .
C16 C17 H17D 113.0 . .
H17C C17 H17D 110.4 . .
C18 C17 C16 93.6(17) . .
C18 C17 H17C 113.0 . .
C18 C17 H17D 113.0 . .
C17 C18 H18C 108.9 . .
C17 C18 H18D 108.9 . .
C17 C18 N2 113.5(16) . .
H18C C18 H18D 107.7 . .
N2 C18 H18C 108.9 . .
N2 C18 H18D 108.9 . .
C15 N2 C18 110.4(15) . .
C15 N2 C19 124.3(14) . .
C19 N2 C18 125.3(14) . .
N2 C19 H19D 109.6 . .
N2 C19 H19E 109.5 . .
N2 C19 H19F 109.4 . .
H19D C19 H19E 109.5 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
C14 O2A Cd1 91.0(13) . .
C14 O1A Cd1 93(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.48(2) .
Cd1 O2 2.291(9) .
Cd1 O4 2.390(5) 8_576
Cd1 O5 2.283(6) 7_576
Cd1 N1 2.321(3) 1_565
Cd1 O7 2.410(7) 8_576
Cd1 O4A 2.585(6) 8_576
Cd1 O7A 2.319(8) 8_576
Cd1 O6A 2.406(6) 7_576
Cd1 O5A 2.419(7) 7_576
Cd1 O2A 2.31(2) .
Cd1 O1A 2.34(4) .
Cd2 O4 2.359(5) 2
Cd2 O4 2.359(5) .
Cd2 O6 2.238(5) .
Cd2 O6 2.238(5) 2
Cd2 O4A 2.225(6) 2
Cd2 O4A 2.225(6) .
Cd2 O6A 2.352(6) 2
Cd2 O6A 2.352(6) .
Cd2 O8 2.184(6) .
Cd2 O8A 2.231(6) 2
Cd2 O8A 2.231(6) .
O3 C4 1.392(4) .
O3 C10 1.385(4) .
C4 C3 1.358(5) .
C4 C5 1.384(5) .
C3 H3 0.9500 .
C3 C2 1.393(5) .
C2 C1 1.404(5) .
C2 C7 1.511(6) .
C1 C6 1.394(5) .
C1 C8 1.476(6) .
O1 C14 1.23(2) .
C14 O2 1.240(10) .
C14 C12 1.501(5) .
C14 O2A 1.34(2) .
C14 O1A 1.21(5) .
C11 H11 0.9500 .
C11 C10 1.378(5) .
C11 C12 1.378(6) .
C10 C9 1.366(5) .
C12 C13 1.384(5) .
C9 H9 0.9500 .
C9 N1 1.337(5) .
C5 H5 0.9500 .
C5 C6 1.371(5) .
C7 O5 1.161(7) .
C7 O6 1.342(7) .
C7 O6A 1.212(7) .
C7 O5A 1.261(8) .
C6 H6 0.9500 .
C8 O4 1.278(7) .
C8 O7 1.246(7) .
C8 O4A 1.384(7) .
C8 O7A 1.119(8) .
O4 Cd1 2.391(5) 8_475
O5 Cd1 2.283(6) 7_576
N1 Cd1 2.321(3) 1_545
N1 C13 1.333(5) .
C13 H13 0.9500 .
O6 Cd1 2.599(6) 7_576
O7 Cd1 2.410(7) 8_475
O4A Cd1 2.585(6) 8_475
O7A Cd1 2.319(7) 8_475
O6A Cd1 2.406(6) 7_576
O5A Cd1 2.419(7) 7_576
O8 C15 1.267(14) .
O8A C15A 1.220(15) .
N2A C15A 1.339(16) .
N2A C18A 1.38(2) .
N2A C19A 1.486(18) .
C15A C16A 1.54(2) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C17A C18A 1.47(2) .
C17A C16A 1.42(3) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C15 C16 1.41(2) .
C15 N2 1.255(17) .
C16 H16C 0.9900 .
C16 H16D 0.9900 .
C16 C17 1.65(3) .
C17 H17C 0.9900 .
C17 H17D 0.9900 .
C17 C18 1.40(3) .
C18 H18C 0.9900 .
C18 H18D 0.9900 .
C18 N2 1.46(2) .
N2 C19 1.43(2) .
C19 H19D 0.9598 .
C19 H19E 0.9603 .
C19 H19F 0.9601 .
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_4
Cd1 O1 C14 O2 -4.8(18) . .
Cd1 O1 C14 C12 -177.8(4) . .
Cd1 N1 C13 C12 -172.3(3) 1_545 .
Cd2 O8 C15 C16 34(2) . .
Cd2 O8 C15 N2 -151.6(9) . .
Cd2 O8A C15A N2A 153.0(8) . .
Cd2 O8A C15A C16A -19(2) . .
O3 C4 C3 C2 -177.2(3) . .
O3 C4 C5 C6 177.3(4) . .
O3 C10 C9 N1 177.5(4) . .
C4 O3 C10 C11 -64.3(5) . .
C4 O3 C10 C9 117.3(4) . .
C4 C3 C2 C1 0.4(6) . .
C4 C3 C2 C7 -178.0(4) . .
C4 C5 C6 C1 -0.6(6) . .
C3 C4 C5 C6 -1.3(6) . .
C3 C2 C1 C6 -2.2(6) . .
C3 C2 C1 C8 177.5(4) . .
C3 C2 C7 O5 80.5(7) . .
C3 C2 C7 O6 -96.2(5) . .
C3 C2 C7 O6A -176.7(5) . .
C3 C2 C7 O5A 15.1(7) . .
C2 C1 C6 C5 2.3(6) . .
C2 C1 C8 O4 -0.3(7) . .
C2 C1 C8 O7 169.5(6) . .
C2 C1 C8 O4A -74.6(5) . .
C2 C1 C8 O7A 116.6(8) . .
C2 C7 O5 Cd1 179.1(3) . 7_576
C2 C7 O6 Cd1 -179.4(3) . 7_576
C2 C7 O6 Cd2 -79.3(5) . .
C2 C7 O6A Cd1 -177.1(3) . 7_576
C2 C7 O6A Cd2 73.7(6) . .
C2 C7 O5A Cd1 177.1(3) . 7_576
C1 C2 C7 O5 -97.8(7) . .
C1 C2 C7 O6 85.5(5) . .
C1 C2 C7 O6A 5.0(7) . .
C1 C2 C7 O5A -163.3(6) . .
C1 C8 O4 Cd1 178.3(3) . 8_475
C1 C8 O4 Cd2 -72.1(6) . .
C1 C8 O7 Cd1 -178.0(4) . 8_475
C1 C8 O4A Cd1 177.9(3) . 8_475
C1 C8 O4A Cd2 76.8(5) . .
C1 C8 O7A Cd1 -177.5(3) . 8_475
O1 C14 O2 Cd1 5.2(19) . .
O1 C14 C12 C11 12.1(14) . .
O1 C14 C12 C13 -166.7(13) . .
C14 C12 C13 N1 177.9(4) . .
O2 C14 C12 C11 -161(2) . .
O2 C14 C12 C13 20(2) . .
C11 C10 C9 N1 -0.9(6) . .
C11 C12 C13 N1 -0.9(7) . .
C10 O3 C4 C3 -19.1(5) . .
C10 O3 C4 C5 162.3(3) . .
C10 C11 C12 C14 -178.8(4) . .
C10 C11 C12 C13 0.0(6) . .
C10 C9 N1 Cd1 172.7(3) . 1_545
C10 C9 N1 C13 0.1(6) . .
C12 C14 O2 Cd1 178.2(4) . .
C12 C14 O2A Cd1 175.4(4) . .
C12 C14 O1A Cd1 -176.1(5) . .
C12 C11 C10 O3 -177.5(4) . .
C12 C11 C10 C9 0.9(6) . .
C9 N1 C13 C12 0.8(6) . .
C5 C4 C3 C2 1.4(6) . .
C7 C2 C1 C6 176.0(4) . .
C7 C2 C1 C8 -4.2(6) . .
C6 C1 C8 O4 179.4(4) . .
C6 C1 C8 O7 -10.8(8) . .
C6 C1 C8 O4A 105.1(5) . .
C6 C1 C8 O7A -63.7(8) . .
C8 C1 C6 C5 -177.4(4) . .
O4 C8 O7 Cd1 -8.2(6) . 8_475
O5 C7 O6 Cd1 3.9(6) . 7_576
O5 C7 O6 Cd2 104.0(6) . .
O6 C7 O5 Cd1 -4.5(7) . 7_576
O7 C8 O4 Cd1 8.3(7) . 8_475
O7 C8 O4 Cd2 118.0(6) . .
O4A C8 O7A Cd1 14.6(8) . 8_475
O7A C8 O4A Cd1 -12.9(7) . 8_475
O7A C8 O4A Cd2 -114.0(7) . .
O6A C7 O5A Cd1 9.1(7) . 7_576
O5A C7 O6A Cd1 -9.1(7) . 7_576
O5A C7 O6A Cd2 -118.3(6) . .
O8 C15 C16 C17 -168.2(13) . .
O8 C15 N2 C18 -178.5(12) . .
O8 C15 N2 C19 -1(2) . .
O8A C15A C16A C17A 165.7(14) . .
N2A C15A C16A C17A -7.3(16) . .
C15A N2A C18A C17A 16.0(17) . .
C18A N2A C15A O8A -179.5(12) . .
C18A N2A C15A C16A -5.6(15) . .
C18A C17A C16A C15A 16.5(18) . .
C16A C17A C18A N2A -19.9(18) . .
C19A N2A C15A O8A 11.6(18) . .
C19A N2A C15A C16A -174.5(11) . .
C19A N2A C18A C17A -174.4(13) . .
C15 C16 C17 C18 -22.1(19) . .
C16 C15 N2 C18 -3.0(17) . .
C16 C15 N2 C19 175.0(14) . .
C16 C17 C18 N2 20.7(19) . .
C17 C18 N2 C15 -14(2) . .
C17 C18 N2 C19 167.6(16) . .
N2 C15 C16 C17 16.2(18) . .
O2A C14 C12 C11 162(2) . .
O2A C14 C12 C13 -16(2) . .
O2A C14 O1A Cd1 14(2) . .
O1A C14 C12 C11 -7(3) . .
O1A C14 C12 C13 174(3) . .
O1A C14 O2A Cd1 -14(2) . .
