#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:38:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236809.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_7236809
loop_
_publ_author_name
'Srivastava, Anant Kumar'
'Vijayakanth, Thangavel'
'Divya, Pillutla'
'Praveenkumar, B.'
'Steiner, Alexander'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Altering polarization attributes in ferroelectric metallo-cavitands by
 varying hydrated alkali-metal guest cations
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7352
_journal_paper_doi               10.1039/C7TC01758H
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'C128 H190 Cs N41 Ni4 O70 P8'
_chemical_formula_weight         4038.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-12 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.462(6)
_cell_length_b                   24.462(6)
_cell_length_c                   17.608(5)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.19
_cell_volume                     10536(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.682
_diffrn_reflns_theta_min         1.177
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_preparation       ', Ferroelectric and Dielectric'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0446
_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)+(0.0718P)²+1.0885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                4204
_reflns_number_total             6711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc01758h2.cif
_cod_data_source_block           compound_Hy-Cs_1_sq
_cod_original_cell_volume        10537(6)
_cod_database_code               7236809
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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
Ni1 Ni 0.5000 0.23689(3) 0.5000 0.0480(2) Uani 1 2 d S T P . .
O2 O 0.5000 0.32115(15) 0.5000 0.0458(9) Uani 1 2 d S T P . .
O3 O 0.5000 0.15130(17) 0.5000 0.0716(14) Uani 1 2 d S T P . .
Cs1 Cs 0.5000 0.5000 0.5000 0.0432(2) Uani 1 8 d S T P . .
O4 O 0.3939(2) 0.5013(3) 0.3864(3) 0.0518(10) Uiso 0.625(3) 1 d . U P . .
O4' O 0.4229(4) 0.4969(6) 0.3468(6) 0.0518(10) Uiso 0.289(3) 1 d . U P . .
O5 O 0.3910(3) 0.4167(3) 0.5031(9) 0.0518(10) Uiso 0.337(3) 1 d . U P . .
P1 P 0.35682(7) 0.35756(7) 0.29258(7) 0.0555(3) Uani 1 1 d . . . . .
O1 O 0.38909(16) 0.39238(17) 0.34338(17) 0.0537(7) Uani 1 1 d . . . . .
N1 N 0.3918(2) 0.3105(2) 0.2476(3) 0.0649(14) Uani 1 1 d . . . . .
H1A H 0.3864 0.3089 0.1982 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4290(2) 0.2725(2) 0.2768(3) 0.0531(13) Uani 1 1 d . . . . .
C12 C 0.4419(2) 0.2710(2) 0.3558(3) 0.0486(12) Uani 1 1 d . . . . .
H12 H 0.4240 0.2957 0.3891 0.058 Uiso 1 1 calc R U . . .
N13 N 0.47840(18) 0.23590(17) 0.3844(3) 0.0517(11) Uani 1 1 d . . . . .
C14 C 0.5029(3) 0.20103(19) 0.3368(3) 0.0602(13) Uani 1 1 d . . . . .
H14 H 0.5284 0.1757 0.3571 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4931(4) 0.2000(2) 0.2595(3) 0.0686(18) Uani 1 1 d . . . . .
H15 H 0.5119 0.1750 0.2273 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4553(3) 0.2362(3) 0.2306(3) 0.0629(15) Uani 1 1 d . . . . .
H16 H 0.4475 0.2359 0.1778 0.075 Uiso 1 1 calc R U . . .
N2 N 0.3105(2) 0.3229(2) 0.3406(3) 0.0699(15) Uani 1 1 d . . . . .
H2A H 0.3084 0.2877 0.3305 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2741(2) 0.3425(2) 0.3952(3) 0.0570(14) Uani 1 1 d . . . . .
C22 C 0.2721(2) 0.3977(2) 0.4164(3) 0.0541(14) Uani 1 1 d . . . . .
H22 H 0.2958 0.4230 0.3921 0.065 Uiso 1 1 calc R U . . .
N23 N 0.23779(16) 0.41556(18) 0.4698(2) 0.0519(11) Uani 1 1 d . . . . .
C24 C 0.2041(2) 0.3801(2) 0.5060(5) 0.0600(13) Uani 1 1 d . . . . .
H24 H 0.1808 0.3928 0.5454 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2036(2) 0.3258(2) 0.4859(4) 0.0702(18) Uani 1 1 d . . . . .
H25 H 0.1790 0.3013 0.5101 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2388(3) 0.3071(3) 0.4306(4) 0.0745(18) Uani 1 1 d . . . . .
H26 H 0.2385 0.2696 0.4169 0.089 Uiso 1 1 calc R U . . .
C1 C 0.3314(5) 0.4025(5) 0.2162(7) 0.061(3) Uiso 0.564(11) 1 d D U P A 1
C2 C 0.2831(5) 0.3873(6) 0.1807(7) 0.071(3) Uiso 0.564(11) 1 d D U P A 1
H2 H 0.2663 0.3548 0.1988 0.085 Uiso 0.564(11) 1 calc R U P A 1
C3 C 0.2560(6) 0.4145(7) 0.1210(8) 0.086(3) Uiso 0.564(11) 1 d D U P A 1
H3 H 0.2216 0.4063 0.0986 0.104 Uiso 0.564(11) 1 calc R U P A 1
C4 C 0.2942(6) 0.4583(6) 0.1021(8) 0.082(4) Uiso 0.564(11) 1 d D U P A 1
H4 H 0.2831 0.4773 0.0576 0.098 Uiso 0.564(11) 1 calc R U P A 1
C5 C 0.3441(6) 0.4805(6) 0.1329(7) 0.090(4) Uiso 0.564(11) 1 d D U P A 1
H5 H 0.3620 0.5126 0.1154 0.108 Uiso 0.564(11) 1 calc R U P A 1
C6 C 0.3620(5) 0.4475(5) 0.1924(7) 0.075(3) Uiso 0.564(11) 1 d D U P A 1
H6 H 0.3955 0.4558 0.2171 0.091 Uiso 0.564(11) 1 calc R U P A 1
C1' C 0.3171(7) 0.3858(7) 0.2200(9) 0.068(4) Uiso 0.436(11) 1 d D U P A 2
C2' C 0.2655(7) 0.3674(8) 0.1979(9) 0.076(4) Uiso 0.436(11) 1 d D U P A 2
H2' H 0.2502 0.3371 0.2240 0.091 Uiso 0.436(11) 1 calc R U P A 2
C3' C 0.2346(8) 0.3916(8) 0.1385(10) 0.090(4) Uiso 0.436(11) 1 d D U P A 2
H3' H 0.1994 0.3812 0.1208 0.108 Uiso 0.436(11) 1 calc R U P A 2
C4' C 0.2686(8) 0.4355(8) 0.1109(11) 0.087(4) Uiso 0.436(11) 1 d D U P A 2
H4' H 0.2492 0.4547 0.0725 0.105 Uiso 0.436(11) 1 calc R U P A 2
C5' C 0.3197(8) 0.4600(8) 0.1203(11) 0.089(4) Uiso 0.436(11) 1 d D U P A 2
H5' H 0.3350 0.4904 0.0942 0.107 Uiso 0.436(11) 1 calc R U P A 2
C6' C 0.3432(7) 0.4275(7) 0.1794(9) 0.076(4) Uiso 0.436(11) 1 d D U P A 2
H6' H 0.3802 0.4349 0.1924 0.092 Uiso 0.436(11) 1 calc R 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'
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'
P P 0.1023 0.0942 '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'
Cs Cs -0.3680 2.1192 '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 Ni1 O3 180.0 . .
O2 Ni1 N13 90.66(12) . .
O3 Ni1 N13 89.34(12) . .
O2 Ni1 N13 90.66(12) . 5_656
O3 Ni1 N13 89.34(12) . 5_656
N13 Ni1 N13 178.7(2) . 5_656
O2 Ni1 N23 89.41(11) . 7_556
O3 Ni1 N23 90.59(11) . 7_556
N13 Ni1 N23 89.91(17) . 7_556
N13 Ni1 N23 90.10(17) 5_656 7_556
O2 Ni1 N23 89.41(11) . 3_655
O3 Ni1 N23 90.59(11) . 3_655
N13 Ni1 N23 90.11(17) . 3_655
N13 Ni1 N23 89.91(17) 5_656 3_655
N23 Ni1 N23 178.8(2) 7_556 3_655
O4 Cs1 O4 68.12(9) 8_666 5_656
O4 Cs1 O4 178.9(3) 8_666 3_655
O4 Cs1 O4 112.9(3) 5_656 3_655
O4 Cs1 O4 104.76(18) 8_666 7_556
O4 Cs1 O4 68.12(9) 5_656 7_556
O4 Cs1 O4 75.25(18) 3_655 7_556
O4 Cs1 O4 112.9(3) 8_666 2_665
O4 Cs1 O4 75.25(18) 5_656 2_665
O4 Cs1 O4 68.12(9) 3_655 2_665
O4 Cs1 O4 110.9(3) 7_556 2_665
O4 Cs1 O4 68.12(9) 8_666 6_566
O4 Cs1 O4 104.76(18) 5_656 6_566
O4 Cs1 O4 110.9(3) 3_655 6_566
O4 Cs1 O4 68.12(9) 7_556 6_566
O4 Cs1 O4 178.9(3) 2_665 6_566
O4 Cs1 O4 75.25(18) 8_666 4_565
O4 Cs1 O4 110.9(3) 5_656 4_565
O4 Cs1 O4 104.76(18) 3_655 4_565
O4 Cs1 O4 178.9(3) 7_556 4_565
O4 Cs1 O4 68.12(9) 2_665 4_565
O4 Cs1 O4 112.9(3) 6_566 4_565
O4 Cs1 O4 110.9(3) 8_666 .
O4 Cs1 O4 178.9(3) 5_656 .
O4 Cs1 O4 68.12(9) 3_655 .
O4 Cs1 O4 112.9(3) 7_556 .
O4 Cs1 O4 104.76(18) 2_665 .
O4 Cs1 O4 75.25(18) 6_566 .
O4 Cs1 O4 68.12(9) 4_565 .
O4 Cs1 O4' 120.8(3) 8_666 .
O4 Cs1 O4' 162.56(18) 5_656 .
O4 Cs1 O4' 58.4(3) 3_655 .
O4 Cs1 O4' 119.2(3) 7_556 .
O4 Cs1 O4' 87.3(2) 2_665 .
O4 Cs1 O4' 92.7(2) 6_566 .
O4 Cs1 O4' 61.5(3) 4_565 .
O4 Cs1 O4' 17.52(18) . .
O4 Cs1 O4' 17.52(18) 8_666 8_666
O4 Cs1 O4' 58.4(3) 5_656 8_666
O4 Cs1 O4' 162.56(18) 3_655 8_666
O4 Cs1 O4' 87.3(2) 7_556 8_666
O4 Cs1 O4' 119.2(3) 2_665 8_666
O4 Cs1 O4' 61.5(3) 6_566 8_666
O4 Cs1 O4' 92.7(2) 4_565 8_666
O4 Cs1 O4' 120.8(3) . 8_666
O4' Cs1 O4' 134.2(5) . 8_666
O4 Cs1 O4' 61.5(3) 8_666 5_656
O4 Cs1 O4' 17.52(18) 5_656 5_656
O4 Cs1 O4' 119.2(3) 3_655 5_656
O4 Cs1 O4' 58.4(3) 7_556 5_656
O4 Cs1 O4' 92.7(2) 2_665 5_656
O4 Cs1 O4' 87.3(2) 6_566 5_656
O4 Cs1 O4' 120.8(3) 4_565 5_656
O4 Cs1 O4' 162.56(18) . 5_656
O4' Cs1 O4' 177.4(6) . 5_656
O4' Cs1 O4' 47.8(2) 8_666 5_656
O4 Cs1 O4' 162.56(18) 8_666 3_655
O4 Cs1 O4' 119.2(3) 5_656 3_655
O4 Cs1 O4' 17.52(18) 3_655 3_655
O4 Cs1 O4' 92.7(2) 7_556 3_655
O4 Cs1 O4' 58.4(3) 2_665 3_655
O4 Cs1 O4' 120.8(3) 6_566 3_655
O4 Cs1 O4' 87.3(2) 4_565 3_655
O4 Cs1 O4' 61.5(3) . 3_655
O4' Cs1 O4' 47.8(2) . 3_655
O4' Cs1 O4' 177.4(6) 8_666 3_655
O4' Cs1 O4' 130.2(5) 5_656 3_655
O4' O4 Cs1 82.1(6) . .
O4 O4' Cs1 80.4(6) . .
O5 O5 Cs1 82.34(12) 7_556 .
O1 P1 N1 115.0(3) . .
O1 P1 N2 110.9(2) . .
N1 P1 N2 104.2(3) . .
O1 P1 C1' 121.1(6) . .
N1 P1 C1' 102.4(7) . .
N2 P1 C1' 101.3(6) . .
O1 P1 C1 106.3(4) . .
N1 P1 C1 104.0(5) . .
N2 P1 C1 116.6(4) . .
C11 N1 P1 128.9(4) . .
C11 N1 H1A 115.5 . .
P1 N1 H1A 115.5 . .
C16 C11 N1 121.3(5) . .
C16 C11 C12 117.4(5) . .
N1 C11 C12 121.3(5) . .
N13 C12 C11 122.1(5) . .
N13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 N13 C14 118.2(5) . .
C12 N13 Ni1 121.7(3) . .
C14 N13 Ni1 120.1(4) . .
N13 C14 C15 123.5(6) . .
N13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C16 C15 C14 117.9(6) . .
C16 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
C11 C16 C15 120.9(5) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C21 N2 P1 128.0(4) . .
C21 N2 H2A 116.0 . .
P1 N2 H2A 116.0 . .
C26 C21 N2 119.9(5) . .
C26 C21 C22 117.7(6) . .
N2 C21 C22 122.4(5) . .
N23 C22 C21 121.6(5) . .
N23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 N23 C24 120.3(5) . .
C22 N23 Ni1 120.0(4) . 4_565
C24 N23 Ni1 119.7(4) . 4_565
N23 C24 C25 120.1(6) . .
N23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C26 119.8(6) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 120.3(6) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C2 C1 C6 122.2(12) . .
C2 C1 P1 117.1(9) . .
C6 C1 P1 120.5(8) . .
C1 C2 C3 127.6(13) . .
C1 C2 H2 116.2 . .
C3 C2 H2 116.2 . .
C2 C3 C4 102.4(12) . .
C2 C3 H3 128.8 . .
C4 C3 H3 128.8 . .
C5 C4 C3 137.1(13) . .
C5 C4 H4 111.5 . .
C3 C4 H4 111.5 . .
C6 C5 C4 109.3(13) . .
C6 C5 H5 125.4 . .
C4 C5 H5 125.4 . .
C5 C6 C1 120.9(13) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
C2' C1' C6' 120.3(15) . .
C2' C1' P1 125.5(12) . .
C6' C1' P1 114.0(11) . .
C1' C2' C3' 123.7(16) . .
C1' C2' H2' 118.2 . .
C3' C2' H2' 118.2 . .
C2' C3' C4' 104.5(15) . .
C2' C3' H3' 127.7 . .
C4' C3' H3' 127.7 . .
C5' C4' C3' 142.8(18) . .
C5' C4' H4' 108.6 . .
C3' C4' H4' 108.6 . .
C4' C5' C6' 101.9(16) . .
C4' C5' H5' 129.1 . .
C6' C5' H5' 129.1 . .
C1' C6' C5' 126.5(16) . .
C1' C6' H6' 116.8 . .
C5' C6' H6' 116.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.061(4) .
Ni1 O3 2.094(4) .
Ni1 N13 2.103(5) .
Ni1 N13 2.103(5) 5_656
Ni1 N23 2.133(4) 7_556
Ni1 N23 2.133(4) 3_655
Cs1 O4 3.277(5) 8_666
Cs1 O4 3.277(5) 5_656
Cs1 O4 3.277(5) 3_655
Cs1 O4 3.277(5) 7_556
Cs1 O4 3.277(5) 2_665
Cs1 O4 3.277(5) 6_566
Cs1 O4 3.277(5) 4_565
Cs1 O4 3.277(5) .
Cs1 O4' 3.291(10) .
Cs1 O4' 3.291(10) 8_666
Cs1 O4' 3.291(10) 5_656
Cs1 O4' 3.291(10) 3_655
O4 O4' 1.000(10) .
O5 O5 0.895(15) 7_556
P1 O1 1.466(3) .
P1 N1 1.639(5) .
P1 N2 1.648(5) .
P1 C1' 1.747(15) .
P1 C1 1.846(12) .
N1 C11 1.400(7) .
N1 H1A 0.8800 .
C11 C16 1.366(8) .
C11 C12 1.427(8) .
C12 N13 1.337(7) .
C12 H12 0.9500 .
N13 C14 1.339(7) .
C14 C15 1.381(8) .
C14 H14 0.9500 .
C15 C16 1.378(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N2 C21 1.396(7) .
N2 H2A 0.8800 .
C21 C26 1.373(8) .
C21 C22 1.401(7) .
C22 N23 1.334(6) .
C22 H22 0.9500 .
N23 C24 1.356(7) .
N23 Ni1 2.133(4) 4_565
C24 C25 1.374(8) .
C24 H24 0.9500 .
C25 C26 1.378(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1 C2 1.387(13) .
C1 C6 1.396(14) .
C2 C3 1.408(15) .
C2 H2 0.9500 .
C3 C4 1.460(16) .
C3 H3 0.9500 .
C4 C5 1.443(16) .
C4 H4 0.9500 .
C5 C6 1.393(14) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1' C2' 1.395(16) .
C1' C6' 1.400(16) .
C2' C3' 1.420(16) .
C2' H2' 0.9500 .
C3' C4' 1.442(18) .
C3' H3' 0.9500 .
C4' C5' 1.398(19) .
C4' H4' 0.9500 .
C5' C6' 1.432(17) .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
