#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:38:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/67/7236799.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_7236799
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 H206 Co4 Cs N41 O78 P8'
_chemical_formula_weight         4183.72
_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                   24.580(3)
_cell_length_b                   24.580(3)
_cell_length_c                   17.611(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.18
_cell_volume                     10640(3)
_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 0.998
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.422
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_preparation       ', Ferroelectric and dielectric'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0375
_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)+(0.0605P)²+6.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5213
_reflns_number_total             6612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc01758h2.cif
_cod_data_source_block           compound_Hy-Cs_2_sq
_cod_database_code               7236799
_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
Co1 Co 0.23632(2) 0.5000 0.5000 0.04491(17) Uani 1 2 d S T P . .
O2 O 0.32078(11) 0.5000 0.5000 0.0441(7) Uani 1 2 d S T P . .
O3 O 0.15076(14) 0.5000 0.5000 0.0714(11) Uani 1 2 d S T P . .
Cs1 Cs 0.5000 0.5000 0.5000 0.03952(14) Uani 1 8 d S T P . .
O4 O 0.39367(16) 0.5020(3) 0.6121(2) 0.0492(7) Uiso 0.597(3) 1 d . U P . .
O4' O 0.4234(4) 0.4979(6) 0.6498(5) 0.0492(7) Uiso 0.266(3) 1 d . U P . .
O5 O 0.4182(2) 0.3905(2) 0.5001(6) 0.0492(7) Uiso 0.386(3) 1 d . U P . .
P1 P 0.35903(6) 0.35772(5) 0.29046(5) 0.0516(2) Uani 1 1 d . . . . .
O1 O 0.39257(14) 0.38953(14) 0.34432(15) 0.0555(6) Uani 1 1 d . . . . .
N1 N 0.31267(19) 0.39315(17) 0.2448(2) 0.0648(11) Uani 1 1 d . . . . .
H1 H 0.3119 0.3892 0.1951 0.078 Uiso 1 1 calc R U . . .
C11 C 0.27428(18) 0.42885(17) 0.2759(3) 0.0519(10) Uani 1 1 d . . . . .
C12 C 0.27123(15) 0.44083(16) 0.3529(2) 0.0465(9) Uani 1 1 d . . . . .
H12 H 0.2954 0.4228 0.3866 0.056 Uiso 1 1 calc R U . . .
N13 N 0.23568(13) 0.47675(14) 0.3818(2) 0.0489(8) Uani 1 1 d . . . . .
C14 C 0.20071(15) 0.5020(3) 0.3347(2) 0.0574(9) Uani 1 1 d . . . . .
H14 H 0.1759 0.5278 0.3549 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2001(2) 0.4913(3) 0.2574(3) 0.0718(16) Uani 1 1 d . . . . .
H15 H 0.1747 0.5090 0.2251 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2370(2) 0.4546(2) 0.2282(3) 0.0639(12) Uani 1 1 d . . . . .
H16 H 0.2370 0.4467 0.1754 0.077 Uiso 1 1 calc R U . . .
N2 N 0.32391(16) 0.31087(16) 0.3361(2) 0.0599(10) Uani 1 1 d . . . . .
H2 H 0.2892 0.3087 0.3242 0.072 Uiso 1 1 calc R U . . .
C21 C 0.34224(17) 0.27362(17) 0.3921(3) 0.0520(10) Uani 1 1 d . . . . .
C22 C 0.39696(16) 0.27150(16) 0.4132(3) 0.0489(9) Uani 1 1 d . . . . .
H22 H 0.4224 0.2944 0.3880 0.059 Uiso 1 1 calc R U . . .
N23 N 0.41462(14) 0.23792(12) 0.4682(2) 0.0478(8) Uani 1 1 d . . . . .
C24 C 0.37827(15) 0.20550(15) 0.5025(4) 0.0615(10) Uani 1 1 d . . . . .
H24 H 0.3906 0.1817 0.5413 0.074 Uiso 1 1 calc R U . . .
C25 C 0.32368(19) 0.2052(2) 0.4839(4) 0.0723(16) Uani 1 1 d . . . . .
H25 H 0.2990 0.1816 0.5092 0.087 Uiso 1 1 calc R U . . .
C26 C 0.30595(19) 0.24011(19) 0.4275(3) 0.0632(12) Uani 1 1 d . . . . .
H26 H 0.2686 0.2408 0.4134 0.076 Uiso 1 1 calc R U . . .
C1 C 0.4042(3) 0.3344(4) 0.2166(4) 0.058(3) Uiso 0.503(18) 1 d DG U P A 1
C2 C 0.3902(3) 0.2868(4) 0.1786(5) 0.067(3) Uiso 0.503(18) 1 d DG U P A 1
H2A H 0.3593 0.2666 0.1942 0.081 Uiso 0.503(18) 1 calc R U P A 1
C3 C 0.4217(4) 0.2689(4) 0.1180(5) 0.085(4) Uiso 0.503(18) 1 d DG U P A 1
H3 H 0.4121 0.2364 0.0921 0.102 Uiso 0.503(18) 1 calc R U P A 1
C4 C 0.4670(4) 0.2985(4) 0.0953(4) 0.087(4) Uiso 0.503(18) 1 d DG U P A 1
H4 H 0.4885 0.2862 0.0538 0.104 Uiso 0.503(18) 1 calc R U P A 1
C5 C 0.4809(4) 0.3461(4) 0.1333(5) 0.083(4) Uiso 0.503(18) 1 d DG U P A 1
H5 H 0.5119 0.3663 0.1177 0.099 Uiso 0.503(18) 1 calc R U P A 1
C6 C 0.4495(4) 0.3640(3) 0.1939(5) 0.078(3) Uiso 0.503(18) 1 d DG U P A 1
H6 H 0.4590 0.3966 0.2199 0.093 Uiso 0.503(18) 1 calc R U P A 1
C1' C 0.3921(4) 0.3217(4) 0.2146(4) 0.063(3) Uiso 0.497(18) 1 d G . P A 2
C2' C 0.3752(3) 0.2715(4) 0.1870(5) 0.068(3) Uiso 0.497(18) 1 d G . P A 2
H2' H 0.3451 0.2535 0.2095 0.081 Uiso 0.497(18) 1 calc R U P A 2
C3' C 0.4026(4) 0.2476(4) 0.1265(5) 0.083(4) Uiso 0.497(18) 1 d G . P A 2
H3' H 0.3911 0.2132 0.1076 0.100 Uiso 0.497(18) 1 calc R U P A 2
C4' C 0.4467(4) 0.2739(5) 0.0935(4) 0.085(4) Uiso 0.497(18) 1 d G . P A 2
H4' H 0.4654 0.2575 0.0522 0.101 Uiso 0.497(18) 1 calc R U P A 2
C5' C 0.4635(4) 0.3241(4) 0.1211(5) 0.090(4) Uiso 0.497(18) 1 d G . P A 2
H5' H 0.4937 0.3421 0.0986 0.108 Uiso 0.497(18) 1 calc R U P A 2
C6' C 0.4362(4) 0.3480(3) 0.1816(5) 0.082(4) Uiso 0.497(18) 1 d G . P A 2
H6' H 0.4477 0.3824 0.2005 0.099 Uiso 0.497(18) 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'
Co Co 0.3494 0.9721 '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'
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'
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 Co1 O3 180.0 . .
O2 Co1 N13 90.42(9) . .
O3 Co1 N13 89.58(9) . .
O2 Co1 N13 90.42(9) . 6_566
O3 Co1 N13 89.58(9) . 6_566
N13 Co1 N13 179.16(17) . 6_566
O2 Co1 N23 88.97(8) . 7_556
O3 Co1 N23 91.03(8) . 7_556
N13 Co1 N23 89.59(13) . 7_556
N13 Co1 N23 90.42(13) 6_566 7_556
O2 Co1 N23 88.97(8) . 4_565
O3 Co1 N23 91.03(8) . 4_565
N13 Co1 N23 90.42(13) . 4_565
N13 Co1 N23 89.59(13) 6_566 4_565
N23 Co1 N23 177.94(16) 7_556 4_565
O4' Cs1 O4' 48.5(2) 7_556 6_566
O4' Cs1 O4' 178.2(5) 7_556 4_565
O4' Cs1 O4' 130.1(4) 6_566 4_565
O4' Cs1 O4' 132.9(4) 7_556 2_665
O4' Cs1 O4' 178.2(5) 6_566 2_665
O4' Cs1 O4' 48.5(2) 4_565 2_665
O4' Cs1 O4' 71.1(3) 7_556 8_666
O4' Cs1 O4' 48.5(2) 6_566 8_666
O4' Cs1 O4' 109.0(3) 4_565 8_666
O4' Cs1 O4' 130.1(4) 2_665 8_666
O4' Cs1 O4' 48.5(2) 7_556 5_656
O4' Cs1 O4' 71.1(3) 6_566 5_656
O4' Cs1 O4' 132.9(4) 4_565 5_656
O4' Cs1 O4' 109.0(3) 2_665 5_656
O4' Cs1 O4' 48.5(2) 8_666 5_656
O4' Cs1 O4' 109.0(3) 7_556 3_655
O4' Cs1 O4' 132.9(4) 6_566 3_655
O4' Cs1 O4' 71.1(3) 4_565 3_655
O4' Cs1 O4' 48.5(2) 2_665 3_655
O4' Cs1 O4' 178.2(5) 8_666 3_655
O4' Cs1 O4' 130.1(4) 5_656 3_655
O4' Cs1 O4' 130.0(4) 7_556 .
O4' Cs1 O4' 109.0(3) 6_566 .
O4' Cs1 O4' 48.5(2) 4_565 .
O4' Cs1 O4' 71.1(3) 2_665 .
O4' Cs1 O4' 132.9(4) 8_666 .
O4' Cs1 O4' 178.1(5) 5_656 .
O4' Cs1 O4' 48.5(2) 3_655 .
O4' Cs1 O4 59.2(3) 7_556 6_566
O4' Cs1 O4 17.50(16) 6_566 6_566
O4' Cs1 O4 119.1(3) 4_565 6_566
O4' Cs1 O4 162.59(15) 2_665 6_566
O4' Cs1 O4 62.0(3) 8_666 6_566
O4' Cs1 O4 88.44(19) 5_656 6_566
O4' Cs1 O4 119.6(3) 3_655 6_566
O4' Cs1 O4 91.53(19) . 6_566
O4' Cs1 O4 162.59(15) 7_556 4_565
O4' Cs1 O4 119.1(3) 6_566 4_565
O4' Cs1 O4 17.50(16) 4_565 4_565
O4' Cs1 O4 59.2(3) 2_665 4_565
O4' Cs1 O4 91.53(19) 8_666 4_565
O4' Cs1 O4 119.6(3) 5_656 4_565
O4' Cs1 O4 88.44(19) 3_655 4_565
O4' Cs1 O4 62.0(3) . 4_565
O4 Cs1 O4 112.8(2) 6_566 4_565
O4' Cs1 O4 119.6(3) 7_556 2_665
O4' Cs1 O4 162.59(15) 6_566 2_665
O4' Cs1 O4 62.0(3) 4_565 2_665
O4' Cs1 O4 17.50(16) 2_665 2_665
O4' Cs1 O4 119.1(3) 8_666 2_665
O4' Cs1 O4 91.53(19) 5_656 2_665
O4' Cs1 O4 59.2(3) 3_655 2_665
O4' Cs1 O4 88.44(19) . 2_665
O4 Cs1 O4 178.3(2) 6_566 2_665
O4 Cs1 O4 68.70(7) 4_565 2_665
O4' Cs1 O4 17.50(16) 7_556 7_556
O4' Cs1 O4 62.0(3) 6_566 7_556
O4' Cs1 O4 162.59(15) 4_565 7_556
O4' Cs1 O4 119.6(3) 2_665 7_556
O4' Cs1 O4 88.44(19) 8_666 7_556
O4' Cs1 O4 59.2(3) 5_656 7_556
O4' Cs1 O4 91.53(19) 3_655 7_556
O4' Cs1 O4 119.1(3) . 7_556
O4 Cs1 O4 68.70(7) 6_566 7_556
O4 Cs1 O4 178.3(2) 4_565 7_556
O4 Cs1 O4 109.8(2) 2_665 7_556
O4' O4 Cs1 79.4(5) . .
O4 O4' Cs1 83.1(6) . .
O5 O5 Cs1 81.76(9) 7_556 .
O1 P1 N1 114.8(2) . .
O1 P1 N2 110.35(17) . .
N1 P1 N2 104.2(2) . .
O1 P1 C1' 119.0(4) . .
N1 P1 C1' 102.1(4) . .
N2 P1 C1' 104.8(3) . .
O1 P1 C1 106.7(3) . .
N1 P1 C1 104.0(3) . .
N2 P1 C1 116.9(3) . .
C11 N1 P1 127.4(3) . .
C11 N1 H1 116.3 . .
P1 N1 H1 116.3 . .
C12 C11 C16 117.1(4) . .
C12 C11 N1 123.4(4) . .
C16 C11 N1 119.4(4) . .
N13 C12 C11 123.0(4) . .
N13 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C12 N13 C14 119.0(4) . .
C12 N13 Co1 122.4(3) . .
C14 N13 Co1 118.5(3) . .
N13 C14 C15 121.6(5) . .
N13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C16 C15 C14 118.9(4) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C11 120.3(4) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C21 N2 P1 128.6(3) . .
C21 N2 H2 115.7 . .
P1 N2 H2 115.7 . .
C26 C21 C22 119.0(4) . .
C26 C21 N2 119.9(4) . .
C22 C21 N2 121.0(4) . .
N23 C22 C21 121.7(4) . .
N23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 N23 C22 118.3(4) . .
C24 N23 Co1 121.1(3) . 3_655
C22 N23 Co1 120.6(3) . 3_655
N23 C24 C25 123.0(5) . .
N23 C24 H24 118.5 . .
C25 C24 H24 118.5 . .
C24 C25 C26 118.2(5) . .
C24 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
C21 C26 C25 119.8(4) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C2 C1 C6 120.0 . .
C2 C1 P1 117.6(4) . .
C6 C1 P1 122.3(4) . .
C1 C2 C3 120.0 . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C2' C1' C6' 120.0 . .
C2' C1' P1 124.2(5) . .
C6' C1' P1 115.7(5) . .
C1' C2' C3' 120.0 . .
C1' C2' H2' 120.0 . .
C3' C2' H2' 120.0 . .
C4' C3' C2' 120.0 . .
C4' C3' H3' 120.0 . .
C2' C3' H3' 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' H4' 120.0 . .
C5' C4' H4' 120.0 . .
C4' C5' C6' 120.0 . .
C4' C5' H5' 120.0 . .
C6' C5' H5' 120.0 . .
C5' C6' C1' 120.0 . .
C5' C6' H6' 120.0 . .
C1' C6' H6' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.076(3) .
Co1 O3 2.103(4) .
Co1 N13 2.158(4) .
Co1 N13 2.158(4) 6_566
Co1 N23 2.172(3) 7_556
Co1 N23 2.172(3) 4_565
Cs1 O4' 3.242(9) 7_556
Cs1 O4' 3.242(9) 6_566
Cs1 O4' 3.242(9) 4_565
Cs1 O4' 3.242(9) 2_665
Cs1 O4' 3.242(9) 8_666
Cs1 O4' 3.242(9) 5_656
Cs1 O4' 3.242(9) 3_655
Cs1 O4' 3.242(9) .
Cs1 O4 3.276(4) 6_566
Cs1 O4 3.276(4) 4_565
Cs1 O4 3.276(4) 2_665
Cs1 O4 3.276(4) 7_556
O4 O4' 0.992(9) .
O5 O5 0.964(10) 7_556
P1 O1 1.480(3) .
P1 N1 1.644(4) .
P1 N2 1.649(4) .
P1 C1' 1.797(6) .
P1 C1 1.803(6) .
N1 C11 1.400(6) .
N1 H1 0.8800 .
C11 C12 1.389(6) .
C11 C16 1.395(6) .
C12 N13 1.343(5) .
C12 H12 0.9500 .
N13 C14 1.347(5) .
C14 C15 1.387(7) .
C14 H14 0.9500 .
C15 C16 1.378(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N2 C21 1.419(6) .
N2 H2 0.8800 .
C21 C26 1.365(6) .
C21 C22 1.396(6) .
C22 N23 1.345(5) .
C22 H22 0.9500 .
N23 C24 1.341(5) .
N23 Co1 2.172(3) 3_655
C24 C25 1.381(6) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2A 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1' C2' 1.3900 .
C1' C6' 1.3900 .
C2' C3' 1.3900 .
C2' H2' 0.9500 .
C3' C4' 1.3900 .
C3' H3' 0.9500 .
C4' C5' 1.3900 .
C4' H4' 0.9500 .
C5' C6' 1.3900 .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
