#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:16:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128615.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_7128615
loop_
_publ_author_name
'van Wyk, Lisa M.'
'Loots, Leigh'
'Barbour, Leonard J.'
_publ_section_title
;
 Tuning extreme anisotropic thermal expansion in 1D coordination polymers
 through metal selection and solid solutions.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7693
_journal_page_last               7696
_journal_paper_doi               10.1039/d1cc01717a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_sum            'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_weight         464.22
_chemical_name_common            CdNiCP_HTphase
_chemical_properties_physical    Deliquescent
_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   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.895(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6318(15)
_cell_length_b                   26.288(6)
_cell_length_c                   16.739(4)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.46
_cell_volume                     3317.9(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_description       Rod
_exptl_crystal_F_000             949.6
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     1595
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+5.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3943
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           CdNiCP_HTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_cell_volume        3317.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128615
_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   0.795
_shelx_estimated_absorpt_t_max   0.927
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
Cd1 Cd 0.2805(16) 0.8910(4) 0.0522(7) 0.0444(15) Uani 0.17 1 d . U P . .
Ni1 Ni 0.2616(5) 0.88549(15) 0.0652(3) 0.0513(10) Uani 0.83 1 d . U P . .
O1A O 0.530(4) 0.8771(16) 0.1022(19) 0.062(5) Uani 0.528(6) 1 d D U P A 1
O2A O 0.357(2) 0.8498(8) 0.1851(10) 0.076(5) Uani 0.528(6) 1 d D U P A 1
O3A O 1.684(2) 0.6809(10) 0.4955(11) 0.060(4) Uani 0.528(6) 1 d D U P A 1
O4A O 1.482(3) 0.6339(9) 0.5398(16) 0.049(4) Uani 0.528(6) 1 d D U P A 1
C1A C 0.510(2) 0.8534(13) 0.1654(15) 0.068(5) Uani 0.528(6) 1 d D U P A 1
C2A C 0.6676(19) 0.8357(6) 0.2225(8) 0.069(4) Uani 0.528(6) 1 d D U P A 1
C3A C 0.836(2) 0.8375(18) 0.202(2) 0.068(5) Uani 0.528(6) 1 d D U P A 1
H3A H 0.855638 0.853539 0.154508 0.081 Uiso 0.528(6) 1 calc R U P A 1
C4A C 0.976(2) 0.8152(10) 0.2527(15) 0.067(5) Uani 0.528(6) 1 d D U P A 1
H4A H 1.088809 0.816234 0.238290 0.081 Uiso 0.528(6) 1 calc R U P A 1
C5A C 0.9534(13) 0.7917(5) 0.3233(8) 0.073(3) Uani 0.528(6) 1 d D U P A 1
C6A C 0.7871(13) 0.7920(5) 0.3464(8) 0.083(3) Uani 0.528(6) 1 d D U P A 1
H6A H 0.769442 0.776718 0.394648 0.100 Uiso 0.528(6) 1 calc R U P A 1
C7A C 0.6441(14) 0.8155(5) 0.2963(8) 0.081(3) Uani 0.528(6) 1 d D U P A 1
H7A H 0.533647 0.817453 0.313037 0.097 Uiso 0.528(6) 1 calc R U P A 1
C8A C 1.1025(13) 0.7620(5) 0.3724(8) 0.072(3) Uani 0.528(6) 1 d D U P A 1
C9A C 1.2766(13) 0.7785(5) 0.3767(8) 0.080(3) Uani 0.528(6) 1 d D U P A 1
H9A H 1.300921 0.809138 0.352842 0.096 Uiso 0.528(6) 1 calc R U P A 1
C10A C 1.4151(13) 0.7491(5) 0.4171(8) 0.074(3) Uani 0.528(6) 1 d D U P A 1
H10A H 1.531965 0.759494 0.418561 0.089 Uiso 0.528(6) 1 calc R U P A 1
C11A C 1.3773(19) 0.7035(5) 0.4555(9) 0.063(4) Uani 0.528(6) 1 d D U P A 1
C12A C 1.204(2) 0.6930(16) 0.461(2) 0.064(5) Uani 0.528(6) 1 d D U P A 1
H12A H 1.177041 0.666507 0.494149 0.077 Uiso 0.528(6) 1 calc R U P A 1
C13A C 1.067(2) 0.7218(11) 0.4176(17) 0.064(5) Uani 0.528(6) 1 d D U P A 1
H13A H 0.949555 0.713120 0.419860 0.077 Uiso 0.528(6) 1 calc R U P A 1
C14A C 1.523(2) 0.6704(11) 0.4973(16) 0.056(4) Uani 0.528(6) 1 d D U P A 1
N1A N 0.248(3) 0.9538(5) 0.1233(8) 0.063(3) Uani 0.63(2) 1 d D U P A 3
N2A N 0.274(4) 0.9379(5) -0.0311(9) 0.058(3) Uani 0.63(2) 1 d D U P A 3
C15A C 0.236(3) 0.9593(6) 0.2014(10) 0.085(3) Uani 0.63(2) 1 d D U P A 3
H15A H 0.245569 0.930209 0.233490 0.102 Uiso 0.63(2) 1 calc R U P A 3
C16A C 0.209(2) 1.0046(7) 0.2377(10) 0.100(4) Uani 0.63(2) 1 d D U P A 3
H16A H 0.204667 1.007482 0.292705 0.120 Uiso 0.63(2) 1 calc R U P A 3
C17A C 0.189(2) 1.0469(6) 0.1847(11) 0.090(4) Uani 0.63(2) 1 d D U P A 3
H17A H 0.164132 1.078345 0.205705 0.108 Uiso 0.63(2) 1 calc R U P A 3
C18A C 0.204(2) 1.0442(5) 0.1052(10) 0.078(3) Uani 0.63(2) 1 d D U P A 3
H18A H 0.195003 1.072706 0.071875 0.093 Uiso 0.63(2) 1 calc R U P A 3
C19A C 0.233(3) 0.9952(5) 0.0770(9) 0.063(3) Uani 0.63(2) 1 d D U P A 3
C20A C 0.253(3) 0.9873(4) -0.0103(9) 0.055(3) Uani 0.63(2) 1 d D U P A 3
C21A C 0.251(2) 1.0263(5) -0.0665(10) 0.068(3) Uani 0.63(2) 1 d D U P A 3
H21A H 0.234943 1.059946 -0.052076 0.081 Uiso 0.63(2) 1 calc R U P A 3
C22A C 0.272(2) 1.0135(6) -0.1443(10) 0.077(3) Uani 0.63(2) 1 d D U P A 3
H22A H 0.267410 1.038542 -0.183814 0.092 Uiso 0.63(2) 1 calc R U P A 3
C23A C 0.302(2) 0.9633(6) -0.1632(9) 0.079(3) Uani 0.63(2) 1 d D U P A 3
H23A H 0.320939 0.954257 -0.214842 0.095 Uiso 0.63(2) 1 calc R U P A 3
C24A C 0.302(2) 0.9274(5) -0.1044(9) 0.070(3) Uani 0.63(2) 1 d D U P A 3
H24A H 0.323688 0.893803 -0.117052 0.083 Uiso 0.63(2) 1 calc R U P A 3
O1B O 0.542(4) 0.8732(18) 0.091(2) 0.055(5) Uani 0.472(6) 1 d D U P A 2
O2B O 0.348(2) 0.8398(9) 0.1589(10) 0.056(3) Uani 0.472(6) 1 d D U P A 2
O3B O 1.692(3) 0.6750(11) 0.4710(12) 0.060(4) Uani 0.472(6) 1 d D U P A 2
O4B O 1.511(3) 0.6278(10) 0.5287(16) 0.042(3) Uani 0.472(6) 1 d D U P A 2
C1B C 0.509(2) 0.8476(13) 0.1512(15) 0.060(4) Uani 0.472(6) 1 d D U P A 2
C2B C 0.654(2) 0.8189(6) 0.2003(10) 0.068(4) Uani 0.472(6) 1 d D U P A 2
C3B C 0.828(2) 0.831(2) 0.195(3) 0.067(5) Uani 0.472(6) 1 d D U P A 2
H3B H 0.851308 0.857298 0.159726 0.080 Uiso 0.472(6) 1 calc R U P A 2
C4B C 0.968(2) 0.8059(12) 0.2398(17) 0.068(5) Uani 0.472(6) 1 d D U P A 2
H4B H 1.083841 0.814973 0.234682 0.082 Uiso 0.472(6) 1 calc R U P A 2
C5B C 0.9407(13) 0.7677(5) 0.2919(9) 0.069(3) Uani 0.472(6) 1 d D U P A 2
C6B C 0.7696(13) 0.7527(6) 0.2951(9) 0.080(3) Uani 0.472(6) 1 d D U P A 2
H6B H 0.749005 0.724627 0.326283 0.096 Uiso 0.472(6) 1 calc R U P A 2
C7B C 0.6238(14) 0.7794(6) 0.2515(8) 0.075(3) Uani 0.472(6) 1 d D U P A 2
H7B H 0.508420 0.770531 0.257119 0.090 Uiso 0.472(6) 1 calc R U P A 2
C8B C 1.0913(14) 0.7384(5) 0.3406(8) 0.067(3) Uani 0.472(6) 1 d D U P A 2
C9B C 1.2536(14) 0.7362(5) 0.3144(8) 0.079(3) Uani 0.472(6) 1 d D U P A 2
H9B H 1.265942 0.750727 0.264905 0.095 Uiso 0.472(6) 1 calc R U P A 2
C10B C 1.3988(14) 0.7128(5) 0.3594(8) 0.074(3) Uani 0.472(6) 1 d D U P A 2
H10B H 1.507929 0.712925 0.341249 0.088 Uiso 0.472(6) 1 calc R U P A 2
C11B C 1.380(2) 0.6889(6) 0.4330(9) 0.059(4) Uani 0.472(6) 1 d D U P A 2
C12B C 1.215(2) 0.6867(17) 0.454(3) 0.059(5) Uani 0.472(6) 1 d D U P A 2
H12B H 1.196425 0.667855 0.499198 0.071 Uiso 0.472(6) 1 calc R U P A 2
C13B C 1.072(3) 0.7128(12) 0.4090(19) 0.060(5) Uani 0.472(6) 1 d D U P A 2
H13B H 0.961898 0.712408 0.426301 0.072 Uiso 0.472(6) 1 calc R U P A 2
C14B C 1.537(3) 0.6651(12) 0.4848(18) 0.053(4) Uani 0.472(6) 1 d D U P A 2
N1B N 0.238(5) 0.9595(9) 0.1048(14) 0.065(4) Uani 0.37(2) 1 d D U P A 4
N2B N 0.269(8) 0.9306(9) -0.0447(15) 0.062(4) Uani 0.37(2) 1 d D U P A 4
C15B C 0.226(4) 0.9713(10) 0.1807(15) 0.079(4) Uani 0.37(2) 1 d D U P A 4
H15B H 0.222744 0.944363 0.216418 0.094 Uiso 0.37(2) 1 calc R U P A 4
C16B C 0.218(4) 1.0197(11) 0.2120(16) 0.093(5) Uani 0.37(2) 1 d D U P A 4
H16B H 0.208565 1.026169 0.265860 0.112 Uiso 0.37(2) 1 calc R U P A 4
C17B C 0.224(4) 1.0580(9) 0.1544(17) 0.094(5) Uani 0.37(2) 1 d D U P A 4
H17B H 0.222137 1.091663 0.171114 0.112 Uiso 0.37(2) 1 calc R U P A 4
C18B C 0.233(3) 1.0484(8) 0.0742(16) 0.075(4) Uani 0.37(2) 1 d D U P A 4
H18B H 0.232432 1.074518 0.036811 0.090 Uiso 0.37(2) 1 calc R U P A 4
C19B C 0.243(4) 0.9975(8) 0.0520(14) 0.057(4) Uani 0.37(2) 1 d D U P A 4
C20B C 0.259(6) 0.9814(9) -0.0333(14) 0.063(4) Uani 0.37(2) 1 d D U P A 4
C21B C 0.274(4) 1.0170(9) -0.0945(16) 0.071(5) Uani 0.37(2) 1 d D U P A 4
H21B H 0.271364 1.051894 -0.086045 0.086 Uiso 0.37(2) 1 calc R U P A 4
C22B C 0.293(4) 0.9962(11) -0.1673(15) 0.083(5) Uani 0.37(2) 1 d D U P A 4
H22B H 0.310969 1.017886 -0.209046 0.099 Uiso 0.37(2) 1 calc R U P A 4
C23B C 0.286(4) 0.9442(11) -0.1822(15) 0.088(5) Uani 0.37(2) 1 d D U P A 4
H23B H 0.288591 0.931129 -0.233622 0.105 Uiso 0.37(2) 1 calc R U P A 4
C24B C 0.274(5) 0.9135(10) -0.1185(14) 0.073(5) Uani 0.37(2) 1 d D U P A 4
H24B H 0.269496 0.878487 -0.126981 0.088 Uiso 0.37(2) 1 calc R U P A 4
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'
Ni Ni 0.3393 1.1124 '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
N2B Cd1 N1B 84.1(10) . . ?
N2A Cd1 N1A 84.9(7) . . ?
N2A Cd1 O4B 95.9(14) . 4_475 ?
N2B Cd1 O4B 93(2) . 4_475 ?
O1A Cd1 O4B 152.0(14) . 4_475 ?
O1B Cd1 O4B 152.0(16) . 4_475 ?
N1B Cd1 O4B 94.1(13) . 4_475 ?
N1A Cd1 O4B 95.5(9) . 4_475 ?
O1A Cd1 O3A 105.0(16) . 4_475 ?
O1B Cd1 O2B 61.0(6) . . ?
O4B Cd1 O2B 96.1(11) 4_475 . ?
O1A Cd1 O3B 106.9(16) . 4_475 ?
O3A Cd1 O3B 11.6(9) 4_475 4_475 ?
O1A Cd1 O4A 146.8(13) . 4_475 ?
O3A Cd1 O4A 57.6(5) 4_475 4_475 ?
O1A Cd1 O2A 57.4(6) . . ?
O3A Cd1 O2A 91.6(8) 4_475 . ?
O4A Cd1 O2A 92.8(10) 4_475 . ?
O4B Ni1 O2B 109.1(11) 4_475 . ?
O1A Ni1 O3A 104.8(15) . 4_475 ?
N1A Ni1 N2A 78.7(5) . . ?
O4B Ni1 O1B 159.8(16) 4_475 . ?
O2B Ni1 O1B 63.4(5) . . ?
O1A Ni1 O4A 159.4(13) . 4_475 ?
O3A Ni1 O4A 61.2(5) 4_475 4_475 ?
N1B Ni1 N2B 77.1(8) . . ?
O1A Ni1 O2A 60.8(5) . . ?
O3A Ni1 O2A 99.9(8) 4_475 . ?
O4A Ni1 O2A 104.6(9) 4_475 . ?
O1A Ni1 O3B 104.6(15) . 4_475 ?
O3A Ni1 O3B 11.5(10) 4_475 4_475 ?
O4A Ni1 O3B 64.9(8) 4_475 4_475 ?
O2A Ni1 O3B 110.0(8) . 4_475 ?
C1A O1A Cd1 102.4(15) . . ?
C1A O1A Ni1 93.7(13) . . ?
C1A O2A Ni1 85.5(10) . . ?
C1A O2A Cd1 80.3(10) . . ?
C14A O3A Ni1 89.8(11) . 4_776 ?
C14A O3A Cd1 93.6(12) . 4_776 ?
C14A O4A Ni1 88.2(11) . 4_776 ?
C14A O4A Cd1 86.7(11) . 4_776 ?
O1A C1A O2A 119.4(14) . . ?
O1A C1A C2A 120.5(15) . . ?
O2A C1A C2A 119.7(14) . . ?
C7A C2A C3A 119.4(12) . . ?
C7A C2A C1A 119.4(11) . . ?
C3A C2A C1A 121.2(13) . . ?
C2A C3A C4A 119.3(15) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A H3A 120.4 . . ?
C5A C4A C3A 122.2(14) . . ?
C5A C4A H4A 118.9 . . ?
C3A C4A H4A 118.9 . . ?
C4A C5A C6A 118.9(11) . . ?
C4A C5A C8A 121.1(11) . . ?
C6A C5A C8A 119.8(10) . . ?
C5A C6A C7A 119.6(10) . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A H6A 120.2 . . ?
C2A C7A C6A 120.3(10) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C13A C8A C9A 119.2(11) . . ?
C13A C8A C5A 120.5(11) . . ?
C9A C8A C5A 120.0(9) . . ?
C8A C9A C10A 119.9(10) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A C11A 119.9(10) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 118.1(12) . . ?
C12A C11A C14A 120.4(12) . . ?
C10A C11A C14A 121.2(11) . . ?
C11A C12A C13A 120.4(13) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 121.0(14) . . ?
C8A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
O4A C14A O3A 120.4(14) . . ?
O4A C14A C11A 118.4(13) . . ?
O3A C14A C11A 121.0(13) . . ?
O4A C14A Ni1 61.2(11) . 4_776 ?
O3A C14A Ni1 59.5(11) . 4_776 ?
C11A C14A Ni1 179(2) . 4_776 ?
O4A C14A Cd1 64.3(11) . 4_776 ?
O3A C14A Cd1 57.3(11) . 4_776 ?
C11A C14A Cd1 173(2) . 4_776 ?
C19A N1A C15A 117.9(9) . . ?
C19A N1A Ni1 116.5(8) . . ?
C15A N1A Ni1 125.2(9) . . ?
C19A N1A Cd1 109.0(8) . . ?
C15A N1A Cd1 133.1(10) . . ?
C24A N2A C20A 118.9(10) . . ?
C24A N2A Cd1 125.1(9) . . ?
C20A N2A Cd1 115.6(8) . . ?
C24A N2A Ni1 127.3(8) . . ?
C20A N2A Ni1 113.7(7) . . ?
N1A C15A C16A 124.6(12) . . ?
N1A C15A H15A 117.7 . . ?
C16A C15A H15A 117.7 . . ?
C15A C16A C17A 114.6(11) . . ?
C15A C16A H16A 122.7 . . ?
C17A C16A H16A 122.7 . . ?
C18A C17A C16A 123.9(11) . . ?
C18A C17A H17A 118.0 . . ?
C16A C17A H17A 118.0 . . ?
C17A C18A C19A 114.8(11) . . ?
C17A C18A H18A 122.6 . . ?
C19A C18A H18A 122.6 . . ?
N1A C19A C18A 124.1(10) . . ?
N1A C19A C20A 116.0(8) . . ?
C18A C19A C20A 119.9(10) . . ?
N2A C20A C21A 121.4(10) . . ?
N2A C20A C19A 114.5(8) . . ?
C21A C20A C19A 124.1(9) . . ?
C22A C21A C20A 117.9(10) . . ?
C22A C21A H21A 121.0 . . ?
C20A C21A H21A 121.0 . . ?
C21A C22A C23A 119.7(10) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 118.5(11) . . ?
C24A C23A H23A 120.8 . . ?
C22A C23A H23A 120.8 . . ?
N2A C24A C23A 123.4(11) . . ?
N2A C24A H24A 118.3 . . ?
C23A C24A H24A 118.3 . . ?
C1B O1B Cd1 94.1(15) . . ?
C1B O1B Ni1 85.8(13) . . ?
C1B O2B Ni1 91.8(11) . . ?
C1B O2B Cd1 85.9(11) . . ?
O1B C1B O2B 118.6(15) . . ?
O1B C1B C2B 119.2(15) . . ?
O2B C1B C2B 120.9(15) . . ?
C3B C2B C7B 118.3(12) . . ?
C3B C2B C1B 118.9(13) . . ?
C7B C2B C1B 122.8(13) . . ?
C4B C3B C2B 120.9(15) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C5B C4B C3B 121.5(14) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
C4B C5B C6B 118.5(11) . . ?
C4B C5B C8B 122.5(11) . . ?
C6B C5B C8B 118.8(10) . . ?
C5B C6B C7B 120.8(10) . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B H6B 119.6 . . ?
C2B C7B C6B 119.7(11) . . ?
C2B C7B H7B 120.1 . . ?
C6B C7B H7B 120.1 . . ?
C13B C8B C9B 117.9(11) . . ?
C13B C8B C5B 122.3(11) . . ?
C9B C8B C5B 119.7(10) . . ?
C8B C9B C10B 121.9(11) . . ?
C8B C9B H9B 119.0 . . ?
C10B C9B H9B 119.0 . . ?
C9B C10B C11B 119.7(11) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C12B C11B C10B 117.8(12) . . ?
C12B C11B C14B 121.3(13) . . ?
C10B C11B C14B 120.9(12) . . ?
C11B C12B C13B 120.7(15) . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C8B C13B C12B 121.4(15) . . ?
C8B C13B H13B 119.3 . . ?
C12B C13B H13B 119.3 . . ?
O4B C14B O3B 120.5(15) . . ?
O4B C14B C11B 118.4(15) . . ?
O3B C14B C11B 119.3(14) . . ?
C15B N1B C19B 118.3(16) . . ?
C15B N1B Cd1 131.0(15) . . ?
C19B N1B Cd1 110.3(13) . . ?
C15B N1B Ni1 123.3(14) . . ?
C19B N1B Ni1 118.3(13) . . ?
C24B N2B C20B 118.6(16) . . ?
C24B N2B Cd1 126.9(15) . . ?
C20B N2B Cd1 114.4(13) . . ?
C24B N2B Ni1 127.3(14) . . ?
C20B N2B Ni1 114.0(12) . . ?
N1B C15B C16B 126.4(18) . . ?
N1B C15B H15B 116.8 . . ?
C16B C15B H15B 116.8 . . ?
C15B C16B C17B 113.0(18) . . ?
C15B C16B H16B 123.5 . . ?
C17B C16B H16B 123.5 . . ?
C18B C17B C16B 123.5(17) . . ?
C18B C17B H17B 118.3 . . ?
C16B C17B H17B 118.3 . . ?
C17B C18B C19B 116.7(17) . . ?
C17B C18B H18B 121.7 . . ?
C19B C18B H18B 121.7 . . ?
N1B C19B C18B 122.0(16) . . ?
N1B C19B C20B 115.6(13) . . ?
C18B C19B C20B 122.4(15) . . ?
N2B C20B C21B 122.8(15) . . ?
N2B C20B C19B 115.0(13) . . ?
C21B C20B C19B 122.1(16) . . ?
C22B C21B C20B 114.6(16) . . ?
C22B C21B H21B 122.7 . . ?
C20B C21B H21B 122.7 . . ?
C21B C22B C23B 123.3(17) . . ?
C21B C22B H22B 118.3 . . ?
C23B C22B H22B 118.3 . . ?
C24B C23B C22B 116.8(18) . . ?
C24B C23B H23B 121.6 . . ?
C22B C23B H23B 121.6 . . ?
N2B C24B C23B 123.3(18) . . ?
N2B C24B H24B 118.4 . . ?
C23B C24B H24B 118.4 . . ?
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 N2A 1.856(19) . ?
Cd1 N2B 1.92(3) . ?
Cd1 O1A 1.99(3) . ?
Cd1 O1B 2.05(3) . ?
Cd1 N1B 2.05(3) . ?
Cd1 N1A 2.071(17) . ?
Cd1 O4B 2.09(3) 4_475 ?
Cd1 O3A 2.19(3) 4_475 ?
Cd1 O2B 2.23(3) . ?
Cd1 O3B 2.24(3) 4_475 ?
Cd1 O4A 2.35(2) 4_475 ?
Cd1 O2A 2.46(2) . ?
Ni1 O4B 1.95(2) 4_475 ?
Ni1 O2B 2.00(2) . ?
Ni1 N1A 2.051(13) . ?
Ni1 O1A 2.06(3) . ?
Ni1 N1B 2.07(2) . ?
Ni1 O3A 2.13(2) 4_475 ?
Ni1 N2A 2.133(14) . ?
Ni1 O1B 2.14(3) . ?
Ni1 O4A 2.17(2) 4_475 ?
Ni1 N2B 2.20(2) . ?
Ni1 O2A 2.23(2) . ?
Ni1 O3B 2.25(3) 4_475 ?
O1A C1A 1.257(12) . ?
O2A C1A 1.266(12) . ?
O3A C14A 1.264(11) . ?
O4A C14A 1.261(11) . ?
C1A C2A 1.488(13) . ?
C2A C7A 1.381(13) . ?
C2A C3A 1.384(15) . ?
C3A C4A 1.388(12) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.367(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.383(13) . ?
C5A C8A 1.513(12) . ?
C6A C7A 1.412(13) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C13A 1.353(15) . ?
C8A C9A 1.388(13) . ?
C9A C10A 1.397(12) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.411(13) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.369(14) . ?
C11A C14A 1.497(12) . ?
C12A C13A 1.402(12) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
N1A C19A 1.331(11) . ?
N1A C15A 1.334(11) . ?
N2A C24A 1.308(11) . ?
N2A C20A 1.359(10) . ?
C15A C16A 1.367(13) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.415(15) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.355(15) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.402(12) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.507(12) . ?
C20A C21A 1.390(11) . ?
C21A C22A 1.379(14) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.383(14) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.362(13) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1B C1B 1.267(12) . ?
O2B C1B 1.270(12) . ?
O3B C14B 1.263(12) . ?
O4B C14B 1.258(12) . ?
C1B C2B 1.481(13) . ?
C2B C3B 1.387(15) . ?
C2B C7B 1.388(13) . ?
C3B C4B 1.384(13) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.369(15) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.373(13) . ?
C5B C8B 1.512(12) . ?
C6B C7B 1.420(13) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C13B 1.356(16) . ?
C8B C9B 1.378(13) . ?
C9B C10B 1.384(13) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.408(14) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.367(14) . ?
C11B C14B 1.502(13) . ?
C12B C13B 1.406(13) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1B C15B 1.324(16) . ?
N1B C19B 1.338(15) . ?
N2B C24B 1.321(15) . ?
N2B C20B 1.353(15) . ?
C15B C16B 1.380(17) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.40(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.377(19) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.394(15) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.512(16) . ?
C20B C21B 1.404(16) . ?
C21B C22B 1.362(19) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.389(19) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.352(16) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
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
_geom_torsion_publ_flag
Cd1 O1A C1A O2A -8(4) . . . . ?
Ni1 O1A C1A O2A -8(3) . . . . ?
Cd1 O1A C1A C2A -179(3) . . . . ?
Ni1 O1A C1A C2A -180(3) . . . . ?
Ni1 O2A C1A O1A 7(3) . . . . ?
Cd1 O2A C1A O1A 6(3) . . . . ?
Ni1 O2A C1A C2A 179(3) . . . . ?
Cd1 O2A C1A C2A 178(3) . . . . ?
O1A C1A C2A C7A 172(3) . . . . ?
O2A C1A C2A C7A 0(4) . . . . ?
O1A C1A C2A C3A -10(5) . . . . ?
O2A C1A C2A C3A 178(3) . . . . ?
C7A C2A C3A C4A 5(5) . . . . ?
C1A C2A C3A C4A -172(3) . . . . ?
C2A C3A C4A C5A -1(5) . . . . ?
C3A C4A C5A C6A -3(4) . . . . ?
C3A C4A C5A C8A 172(3) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C8A C5A C6A C7A -173.9(13) . . . . ?
C3A C2A C7A C6A -7(3) . . . . ?
C1A C2A C7A C6A 171(2) . . . . ?
C5A C6A C7A C2A 4(2) . . . . ?
C4A C5A C8A C13A -150(3) . . . . ?
C6A C5A C8A C13A 25(3) . . . . ?
C4A C5A C8A C9A 36(3) . . . . ?
C6A C5A C8A C9A -149.5(15) . . . . ?
C13A C8A C9A C10A 10(3) . . . . ?
C5A C8A C9A C10A -175.3(13) . . . . ?
C8A C9A C10A C11A -2(2) . . . . ?
C9A C10A C11A C12A -9(3) . . . . ?
C9A C10A C11A C14A 178.3(18) . . . . ?
C10A C11A C12A C13A 11(5) . . . . ?
C14A C11A C12A C13A -176(3) . . . . ?
C9A C8A C13A C12A -8(4) . . . . ?
C5A C8A C13A C12A 178(3) . . . . ?
C11A C12A C13A C8A -3(5) . . . . ?
Ni1 O4A C14A O3A -6(3) 4_776 . . . ?
Cd1 O4A C14A O3A -13(3) 4_776 . . . ?
Ni1 O4A C14A C11A 179(2) 4_776 . . . ?
Cd1 O4A C14A C11A 173(2) 4_776 . . . ?
Cd1 O4A C14A Ni1 -6.4(4) 4_776 . . 4_776 ?
Ni1 O4A C14A Cd1 6.4(4) 4_776 . . 4_776 ?
Ni1 O3A C14A O4A 6(3) 4_776 . . . ?
Cd1 O3A C14A O4A 14(3) 4_776 . . . ?
Ni1 O3A C14A C11A -179(2) 4_776 . . . ?
Cd1 O3A C14A C11A -172(2) 4_776 . . . ?
Cd1 O3A C14A Ni1 7.2(5) 4_776 . . 4_776 ?
Ni1 O3A C14A Cd1 -7.2(5) 4_776 . . 4_776 ?
C12A C11A C14A O4A -2(4) . . . . ?
C10A C11A C14A O4A 171(2) . . . . ?
C12A C11A C14A O3A -177(3) . . . . ?
C10A C11A C14A O3A -4(3) . . . . ?
N1A Cd1 N2A C24A 174(2) . . . . ?
N1A Cd1 N2A C20A 0.2(19) . . . . ?
N1A Cd1 N2A Ni1 -65(6) . . . . ?
C19A N1A C15A C16A -0.2(13) . . . . ?
Ni1 N1A C15A C16A -173.2(15) . . . . ?
Cd1 N1A C15A C16A -178.1(17) . . . . ?
N1A C15A C16A C17A 2.1(14) . . . . ?
C15A C16A C17A C18A -3.5(19) . . . . ?
C16A C17A C18A C19A 3(2) . . . . ?
C15A N1A C19A C18A -0.6(16) . . . . ?
Ni1 N1A C19A C18A 173.0(15) . . . . ?
Cd1 N1A C19A C18A 177.8(15) . . . . ?
C15A N1A C19A C20A 178.4(14) . . . . ?
Ni1 N1A C19A C20A -8.0(16) . . . . ?
Cd1 N1A C19A C20A -3.2(15) . . . . ?
C17A C18A C19A N1A -0.7(18) . . . . ?
C17A C18A C19A C20A -179.6(15) . . . . ?
C24A N2A C20A C21A 4(3) . . . . ?
Cd1 N2A C20A C21A 178.2(17) . . . . ?
Ni1 N2A C20A C21A -177.6(15) . . . . ?
C24A N2A C20A C19A -176(2) . . . . ?
Cd1 N2A C20A C19A -2(3) . . . . ?
Ni1 N2A C20A C19A 2(2) . . . . ?
N1A C19A C20A N2A 4(2) . . . . ?
C18A C19A C20A N2A -177.3(18) . . . . ?
N1A C19A C20A C21A -176.6(15) . . . . ?
C18A C19A C20A C21A 2(2) . . . . ?
N2A C20A C21A C22A -1(2) . . . . ?
C19A C20A C21A C22A 179.3(16) . . . . ?
C20A C21A C22A C23A -2(2) . . . . ?
C21A C22A C23A C24A 2(2) . . . . ?
C20A N2A C24A C23A -4(3) . . . . ?
Cd1 N2A C24A C23A -177.6(18) . . . . ?
Ni1 N2A C24A C23A 177.8(17) . . . . ?
C22A C23A C24A N2A 1(2) . . . . ?
Cd1 O1B C1B O2B 6(3) . . . . ?
Ni1 O1B C1B O2B 6(3) . . . . ?
Cd1 O1B C1B C2B 173(3) . . . . ?
Ni1 O1B C1B C2B 173(3) . . . . ?
Ni1 O2B C1B O1B -6(3) . . . . ?
Cd1 O2B C1B O1B -5(3) . . . . ?
Ni1 O2B C1B C2B -173(3) . . . . ?
Cd1 O2B C1B C2B -172(3) . . . . ?
O1B C1B C2B C3B 18(5) . . . . ?
O2B C1B C2B C3B -175(4) . . . . ?
O1B C1B C2B C7B -161(3) . . . . ?
O2B C1B C2B C7B 6(4) . . . . ?
C7B C2B C3B C4B -1(6) . . . . ?
C1B C2B C3B C4B 179(3) . . . . ?
C2B C3B C4B C5B 0(6) . . . . ?
C3B C4B C5B C6B 4(4) . . . . ?
C3B C4B C5B C8B 179(3) . . . . ?
C4B C5B C6B C7B -6(3) . . . . ?
C8B C5B C6B C7B 179.0(14) . . . . ?
C3B C2B C7B C6B -1(4) . . . . ?
C1B C2B C7B C6B 178(2) . . . . ?
C5B C6B C7B C2B 5(3) . . . . ?
C4B C5B C8B C13B 159(3) . . . . ?
C6B C5B C8B C13B -27(3) . . . . ?
C4B C5B C8B C9B -23(3) . . . . ?
C6B C5B C8B C9B 151.4(16) . . . . ?
C13B C8B C9B C10B -6(3) . . . . ?
C5B C8B C9B C10B 175.6(14) . . . . ?
C8B C9B C10B C11B 2(2) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C9B C10B C11B C14B -177(2) . . . . ?
C10B C11B C12B C13B -7(5) . . . . ?
C14B C11B C12B C13B 175(3) . . . . ?
C9B C8B C13B C12B 3(4) . . . . ?
C5B C8B C13B C12B -179(3) . . . . ?
C11B C12B C13B C8B 4(6) . . . . ?
Ni1 O4B C14B O3B 10(3) 4_776 . . . ?
Cd1 O4B C14B O3B 2(3) 4_776 . . . ?
Ni1 O4B C14B C11B 174(3) 4_776 . . . ?
Cd1 O4B C14B C11B 167(3) 4_776 . . . ?
Ni1 O4B C14B Cd1 7.7(5) 4_776 . . 4_776 ?
Cd1 O3B C14B O4B -2(3) 4_776 . . . ?
Ni1 O3B C14B O4B -8(3) 4_776 . . . ?
Cd1 O3B C14B C11B -166(3) 4_776 . . . ?
Ni1 O3B C14B C11B -173(3) 4_776 . . . ?
Ni1 O3B C14B Cd1 -6.6(5) 4_776 . . 4_776 ?
C12B C11B C14B O4B 27(5) . . . . ?
C10B C11B C14B O4B -151(2) . . . . ?
C12B C11B C14B O3B -168(3) . . . . ?
C10B C11B C14B O3B 14(4) . . . . ?
C12B C11B C14B Cd1 91(7) . . . 4_776 ?
C10B C11B C14B Cd1 -87(6) . . . 4_776 ?
C19B N1B C15B C16B 0.4(7) . . . . ?
Cd1 N1B C15B C16B 172(3) . . . . ?
Ni1 N1B C15B C16B 177(2) . . . . ?
N1B C15B C16B C17B -0.4(6) . . . . ?
C15B C16B C17B C18B 1.6(14) . . . . ?
C16B C17B C18B C19B -2.6(19) . . . . ?
C15B N1B C19B C18B -1.5(15) . . . . ?
Cd1 N1B C19B C18B -175(2) . . . . ?
Ni1 N1B C19B C18B -178(2) . . . . ?
C15B N1B C19B C20B 179(3) . . . . ?
Cd1 N1B C19B C20B 6(3) . . . . ?
Ni1 N1B C19B C20B 3(3) . . . . ?
C17B C18B C19B N1B 2.6(19) . . . . ?
C17B C18B C19B C20B -178(3) . . . . ?
C24B N2B C20B C21B -8(6) . . . . ?
Cd1 N2B C20B C21B 171(3) . . . . ?
Ni1 N2B C20B C21B 176(3) . . . . ?
C24B N2B C20B C19B 177(4) . . . . ?
Cd1 N2B C20B C19B -5(5) . . . . ?
Ni1 N2B C20B C19B 0(5) . . . . ?
N1B C19B C20B N2B -1(4) . . . . ?
C18B C19B C20B N2B 179(3) . . . . ?
N1B C19B C20B C21B -177(3) . . . . ?
C18B C19B C20B C21B 4(5) . . . . ?
N2B C20B C21B C22B 2(5) . . . . ?
C19B C20B C21B C22B 178(3) . . . . ?
C20B C21B C22B C23B 4(4) . . . . ?
C21B C22B C23B C24B -6(4) . . . . ?
C20B N2B C24B C23B 6(6) . . . . ?
Cd1 N2B C24B C23B -172(3) . . . . ?
Ni1 N2B C24B C23B -177(3) . . . . ?
C22B C23B C24B N2B 0(5) . . . . ?
