#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:38:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236802.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_7236802
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 H186 K N41 Ni4 O68 P8'
_chemical_formula_weight         3908.87
_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                   24.382(2)
_cell_length_b                   24.382(2)
_cell_length_c                   17.522(3)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.32
_cell_volume                     10417(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_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       -17
_diffrn_reflns_number            65236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         1.181
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_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          0.11
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0495
_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)+(0.0807P)²+5.1754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4197
_reflns_number_total             6531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc01758h2.cif
_cod_data_source_block           compound_Hy-K_1_sq
_cod_original_cell_volume        10417(3)
_cod_database_code               7236802
_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 0.76211(3) 0.5000 0.0542(2) Uani 1 2 d S T P . .
O2 O 0.5000 0.67700(14) 0.5000 0.0549(8) Uani 1 2 d S T P . .
O3 O 0.5000 0.84872(16) 0.5000 0.0821(13) Uani 1 2 d S T P . .
K1 K 0.5000 0.5000 0.5000 0.0785(8) Uani 1 8 d S T P . .
O4 O 0.4993(3) 0.59937(19) 0.3946(3) 0.0670(10) Uiso 0.675(4) 1 d . U P . .
O4' O 0.500(3) 0.5712(17) 0.352(2) 0.0670(10) Uiso 0.074(3) 1 d . U P . .
O5 O 0.5741(5) 0.6030(5) 0.5015(11) 0.0670(10) Uiso 0.251(3) 1 d . U P . .
P1 P 0.64008(6) 0.64127(6) 0.29098(7) 0.0653(3) Uani 1 1 d . . . . .
O1 O 0.60441(16) 0.60976(15) 0.34284(18) 0.0697(8) Uani 1 1 d . . . . .
N1 N 0.67573(19) 0.6879(2) 0.3376(2) 0.0729(12) Uani 1 1 d . . . . .
H1A H 0.7107 0.6904 0.3259 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6566(2) 0.72394(19) 0.3937(3) 0.0619(12) Uani 1 1 d . . . . .
C12 C 0.60228(19) 0.72626(18) 0.4150(3) 0.0571(11) Uani 1 1 d . . . . .
H12 H 0.5768 0.7030 0.3900 0.068 Uiso 1 1 calc R U . . .
N13 N 0.58376(16) 0.76037(16) 0.4702(2) 0.0594(10) Uani 1 1 d . . . . .
C14 C 0.61963(18) 0.79421(18) 0.5006(5) 0.0692(11) Uani 1 1 d . . . . .
H14 H 0.6067 0.8204 0.5366 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6745(2) 0.7941(2) 0.4837(4) 0.0739(16) Uani 1 1 d . . . . .
H15 H 0.6990 0.8176 0.5104 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6935(2) 0.7597(2) 0.4279(3) 0.0707(13) Uani 1 1 d . . . . .
H16 H 0.7309 0.7603 0.4128 0.085 Uiso 1 1 calc R U . . .
N2 N 0.6865(2) 0.60572(19) 0.2459(3) 0.0770(13) Uani 1 1 d . . . . .
H2A H 0.6874 0.6095 0.1960 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7256(2) 0.5695(2) 0.2776(3) 0.0629(12) Uani 1 1 d . . . . .
C22 C 0.72722(19) 0.55739(19) 0.3544(3) 0.0576(11) Uani 1 1 d . . . . .
H22 H 0.7020 0.5752 0.3875 0.069 Uiso 1 1 calc R U . . .
N23 N 0.76330(14) 0.52117(15) 0.3848(2) 0.0571(9) Uani 1 1 d . . . . .
C24 C 0.79858(18) 0.4965(3) 0.3369(3) 0.0674(12) Uani 1 1 d . . . . .
H24 H 0.8242 0.4709 0.3570 0.081 Uiso 1 1 calc R U . . .
C25 C 0.7989(2) 0.5071(3) 0.2596(3) 0.0813(16) Uani 1 1 d . . . . .
H25 H 0.8240 0.4885 0.2272 0.098 Uiso 1 1 calc R U . . .
C26 C 0.7632(2) 0.5442(2) 0.2299(3) 0.0712(14) Uani 1 1 d . . . . .
H26 H 0.7640 0.5528 0.1770 0.085 Uiso 1 1 calc R U . . .
C1 C 0.5956(5) 0.6659(4) 0.2166(6) 0.067(2) Uiso 0.558(11) 1 d D U P A 1
C2 C 0.6129(5) 0.7142(5) 0.1798(6) 0.074(3) Uiso 0.558(11) 1 d D U P A 1
H2 H 0.6453 0.7323 0.1962 0.089 Uiso 0.558(11) 1 calc R U P A 1
C3 C 0.5818(6) 0.7361(6) 0.1176(8) 0.092(3) Uiso 0.558(11) 1 d D U P A 1
H3 H 0.5906 0.7694 0.0922 0.111 Uiso 0.558(11) 1 calc R U P A 1
C4 C 0.5374(5) 0.7035(6) 0.0986(8) 0.093(3) Uiso 0.558(11) 1 d D U P A 1
H4 H 0.5179 0.7153 0.0546 0.112 Uiso 0.558(11) 1 calc R U P A 1
C5 C 0.5163(6) 0.6560(6) 0.1329(8) 0.105(4) Uiso 0.558(11) 1 d D U P A 1
H5 H 0.4837 0.6385 0.1163 0.127 Uiso 0.558(11) 1 calc R U P A 1
C6 C 0.5490(6) 0.6362(6) 0.1960(7) 0.096(3) Uiso 0.558(11) 1 d D U P A 1
H6 H 0.5389 0.6039 0.2228 0.115 Uiso 0.558(11) 1 calc R U P A 1
C1' C 0.6101(6) 0.6818(6) 0.2147(8) 0.066(3) Uiso 0.442(11) 1 d D U P A 2
C2' C 0.6273(7) 0.7335(7) 0.1917(8) 0.082(4) Uiso 0.442(11) 1 d D U P A 2
H2' H 0.6557 0.7518 0.2187 0.099 Uiso 0.442(11) 1 calc R U P A 2
C3' C 0.6019(7) 0.7592(7) 0.1269(9) 0.091(4) Uiso 0.442(11) 1 d D U P A 2
H3' H 0.6137 0.7934 0.1068 0.110 Uiso 0.442(11) 1 calc R U P A 2
C4' C 0.5577(8) 0.7288(7) 0.0957(11) 0.105(5) Uiso 0.442(11) 1 d D U P A 2
H4' H 0.5387 0.7468 0.0555 0.126 Uiso 0.442(11) 1 calc R U P A 2
C5' C 0.5375(8) 0.6775(8) 0.1137(10) 0.099(4) Uiso 0.442(11) 1 d D U P A 2
H5' H 0.5086 0.6594 0.0875 0.119 Uiso 0.442(11) 1 calc R U P A 2
C6' C 0.5674(7) 0.6551(7) 0.1787(9) 0.088(3) Uiso 0.442(11) 1 d D U P A 2
H6' H 0.5568 0.6201 0.1975 0.106 Uiso 0.442(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'
K K 0.2009 0.2494 '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'
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 N23 90.80(10) . 7_556
O2 Ni1 N23 90.80(10) . 3_655
N23 Ni1 N23 178.40(19) 7_556 3_655
O2 Ni1 N13 88.85(11) . 5_656
N23 Ni1 N13 90.01(15) 7_556 5_656
N23 Ni1 N13 90.02(15) 3_655 5_656
O2 Ni1 N13 88.85(11) . .
N23 Ni1 N13 90.02(15) 7_556 .
N23 Ni1 N13 90.01(15) 3_655 .
N13 Ni1 N13 177.7(2) 5_656 .
O2 Ni1 O3 180.0 . .
N23 Ni1 O3 89.20(10) 7_556 .
N23 Ni1 O3 89.20(10) 3_655 .
N13 Ni1 O3 91.15(11) 5_656 .
N13 Ni1 O3 91.15(11) . .
O4 K1 O4 68.44(9) 7_556 5_656
O4 K1 O4 179.3(3) 7_556 3_655
O4 K1 O4 112.1(2) 5_656 3_655
O4 K1 O4 111.0(2) 7_556 2_665
O4 K1 O4 179.3(3) 5_656 2_665
O4 K1 O4 68.44(9) 3_655 2_665
O4 K1 O4 105.37(18) 7_556 8_666
O4 K1 O4 68.44(9) 5_656 8_666
O4 K1 O4 74.63(18) 3_655 8_666
O4 K1 O4 112.1(2) 2_665 8_666
O4 K1 O4 68.44(9) 7_556 6_566
O4 K1 O4 105.37(18) 5_656 6_566
O4 K1 O4 111.0(2) 3_655 6_566
O4 K1 O4 74.63(18) 2_665 6_566
O4 K1 O4 68.44(9) 8_666 6_566
O4 K1 O4 74.63(18) 7_556 4_565
O4 K1 O4 111.0(2) 5_656 4_565
O4 K1 O4 105.37(18) 3_655 4_565
O4 K1 O4 68.44(9) 2_665 4_565
O4 K1 O4 179.3(3) 8_666 4_565
O4 K1 O4 112.1(2) 6_566 4_565
O4 K1 O4 112.1(2) 7_556 .
O4 K1 O4 74.63(18) 5_656 .
O4 K1 O4 68.44(9) 3_655 .
O4 K1 O4 105.37(18) 2_665 .
O4 K1 O4 111.0(2) 8_666 .
O4 K1 O4 179.3(3) 6_566 .
O4 K1 O4 68.44(9) 4_565 .
O4 K1 O5 130.3(3) 7_556 8_666
O4 K1 O5 118.3(3) 5_656 8_666
O4 K1 O5 49.1(3) 3_655 8_666
O4 K1 O5 62.3(3) 2_665 8_666
O4 K1 O5 50.4(3) 8_666 8_666
O4 K1 O5 62.4(3) 6_566 8_666
O4 K1 O5 130.1(3) 4_565 8_666
O4 K1 O5 117.0(3) . 8_666
O4 K1 O5 50.4(3) 7_556 7_556
O4 K1 O5 62.4(3) 5_656 7_556
O4 K1 O5 130.1(3) 3_655 7_556
O4 K1 O5 117.0(3) 2_665 7_556
O4 K1 O5 130.3(3) 8_666 7_556
O4 K1 O5 118.3(3) 6_566 7_556
O4 K1 O5 49.1(3) 4_565 7_556
O4 K1 O5 62.3(3) . 7_556
O5 K1 O5 179.0(7) 8_666 7_556
O4 K1 O5 117.0(3) 7_556 2_665
O4 K1 O5 130.1(3) 5_656 2_665
O4 K1 O5 62.4(3) 3_655 2_665
O4 K1 O5 50.4(3) 2_665 2_665
O4 K1 O5 62.3(3) 8_666 2_665
O4 K1 O5 49.1(3) 6_566 2_665
O4 K1 O5 118.3(3) 4_565 2_665
O4 K1 O5 130.4(3) . 2_665
O5 K1 O5 18.6(4) 8_666 2_665
O5 K1 O5 161.5(4) 7_556 2_665
O4 K1 O5 62.4(3) 7_556 6_566
O4 K1 O5 130.3(3) 5_656 6_566
O4 K1 O5 117.0(3) 3_655 6_566
O4 K1 O5 49.1(3) 2_665 6_566
O4 K1 O5 118.3(3) 8_666 6_566
O4 K1 O5 50.4(3) 6_566 6_566
O4 K1 O5 62.3(3) 4_565 6_566
O4 K1 O5 130.1(3) . 6_566
O5 K1 O5 89.996(8) 8_666 6_566
O5 K1 O5 89.996(9) 7_556 6_566
O5 K1 O5 71.5(4) 2_665 6_566
O4' O4 K1 85(2) . .
O4 O4' K1 76(2) . .
O5 O5 K1 80.7(2) 7_556 .
O1 P1 N2 115.6(3) . .
O1 P1 N1 111.43(19) . .
N2 P1 N1 103.9(3) . .
O1 P1 C1 105.4(4) . .
N2 P1 C1 104.2(4) . .
N1 P1 C1 116.6(4) . .
O1 P1 C1' 120.0(5) . .
N2 P1 C1' 102.3(5) . .
N1 P1 C1' 101.6(5) . .
C11 N1 P1 127.3(4) . .
C11 N1 H1A 116.4 . .
P1 N1 H1A 116.4 . .
C12 C11 C16 118.7(5) . .
C12 C11 N1 122.5(5) . .
C16 C11 N1 118.7(5) . .
N13 C12 C11 122.7(4) . .
N13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C14 N13 C12 117.0(4) . .
C14 N13 Ni1 122.1(4) . .
C12 N13 Ni1 120.8(3) . .
N13 C14 C15 124.1(5) . .
N13 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C16 C15 C14 119.0(5) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C11 118.3(5) . .
C15 C16 H16 120.9 . .
C11 C16 H16 120.9 . .
C21 N2 P1 127.6(4) . .
C21 N2 H2A 116.2 . .
P1 N2 H2A 116.2 . .
C22 C21 C26 118.4(5) . .
C22 C21 N2 122.5(4) . .
C26 C21 N2 119.1(5) . .
N23 C22 C21 122.8(4) . .
N23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C24 N23 C22 117.5(5) . .
C24 N23 Ni1 120.2(4) . 4_565
C22 N23 Ni1 122.2(3) . 4_565
N23 C24 C25 122.2(6) . .
N23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 119.2(5) . .
C25 C26 H26 120.4 . .
C21 C26 H26 120.4 . .
C6 C1 C2 124.0(11) . .
C6 C1 P1 120.4(8) . .
C2 C1 P1 115.5(8) . .
C1 C2 C3 120.2(11) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 112.6(12) . .
C4 C3 H3 123.7 . .
C2 C3 H3 123.7 . .
C3 C4 C5 131.1(13) . .
C3 C4 H4 114.5 . .
C5 C4 H4 114.5 . .
C4 C5 C6 113.7(13) . .
C4 C5 H5 123.1 . .
C6 C5 H5 123.1 . .
C1 C6 C5 118.3(13) . .
C1 C6 H6 120.9 . .
C5 C6 H6 120.9 . .
C6' C1' C2' 121.6(13) . .
C6' C1' P1 112.5(10) . .
C2' C1' P1 125.9(10) . .
C1' C2' C3' 119.7(14) . .
C1' C2' H2' 120.2 . .
C3' C2' H2' 120.2 . .
C4' C3' C2' 113.9(15) . .
C4' C3' H3' 123.1 . .
C2' C3' H3' 123.1 . .
C5' C4' C3' 131.0(17) . .
C5' C4' H4' 114.5 . .
C3' C4' H4' 114.5 . .
C4' C5' C6' 109.9(16) . .
C4' C5' H5' 125.1 . .
C6' C5' H5' 125.1 . .
C1' C6' C5' 123.9(15) . .
C1' C6' H6' 118.1 . .
C5' C6' H6' 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.075(3) .
Ni1 N23 2.084(4) 7_556
Ni1 N23 2.084(4) 3_655
Ni1 N13 2.108(4) 5_656
Ni1 N13 2.109(4) .
Ni1 O3 2.112(4) .
K1 O4 3.046(4) 7_556
K1 O4 3.046(4) 5_656
K1 O4 3.046(4) 3_655
K1 O4 3.046(4) 2_665
K1 O4 3.046(4) 8_666
K1 O4 3.046(4) 6_566
K1 O4 3.046(4) 4_565
K1 O4 3.046(4) .
K1 O5 3.093(12) 8_666
K1 O5 3.093(12) 7_556
K1 O5 3.093(12) 2_665
K1 O5 3.093(12) 6_566
O4 O4' 1.01(4) .
O5 O5 1.00(2) 7_556
P1 O1 1.474(3) .
P1 N2 1.630(5) .
P1 N1 1.647(4) .
P1 C1 1.799(10) .
P1 C1' 1.816(13) .
N1 C11 1.400(7) .
N1 H1A 0.8800 .
C11 C12 1.376(7) .
C11 C16 1.388(8) .
C12 N13 1.353(6) .
C12 H12 0.9500 .
N13 C14 1.315(6) .
C14 C15 1.370(7) .
C14 H14 0.9500 .
C15 C16 1.370(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N2 C21 1.413(7) .
N2 H2A 0.8800 .
C21 C22 1.378(7) .
C21 C26 1.385(7) .
C22 N23 1.355(6) .
C22 H22 0.9500 .
N23 C24 1.344(6) .
N23 Ni1 2.084(4) 4_565
C24 C25 1.379(8) .
C24 H24 0.9500 .
C25 C26 1.360(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1 C6 1.395(14) .
C1 C2 1.408(13) .
C2 C3 1.430(14) .
C2 H2 0.9500 .
C3 C4 1.383(16) .
C3 H3 0.9500 .
C4 C5 1.403(15) .
C4 H4 0.9500 .
C5 C6 1.445(14) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1' C6' 1.381(16) .
C1' C2' 1.388(15) .
C2' C3' 1.437(16) .
C2' H2' 0.9500 .
C3' C4' 1.419(18) .
C3' H3' 0.9500 .
C4' C5' 1.381(18) .
C4' H4' 0.9500 .
C5' C6' 1.458(17) .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
