#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:38:00 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236803.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_7236803
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 H194 N41 Ni4 O72 P8 Rb'
_chemical_formula_weight         4027.30
_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                   24.570(8)
_cell_length_b                   24.570(8)
_cell_length_c                   17.699(7)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.81
_cell_measurement_theta_min      2.18
_cell_volume                     10685(6)
_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 0.995
_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  0.1900
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53218
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.418
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4188
_exptl_crystal_preparation       ', Ferroelectric and Dielectric'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 851 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0618
_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)+(0.0873P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2803
_reflns_number_total             6634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc01758h2.cif
_cod_data_source_block           compound_Hy-Rb_1_sq
_cod_original_cell_volume        10685(8)
_cod_database_code               7236803
_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 0.76202(4) 0.5000 0.5000 0.0553(4) Uani 1 2 d S T P . .
O2 O 0.6776(2) 0.5000 0.5000 0.0529(15) Uani 1 2 d S T P . .
O3 O 0.8478(3) 0.5000 0.5000 0.085(2) Uani 1 2 d S T P . .
Rb1 Rb 0.5000 0.5000 0.5000 0.0572(5) Uani 1 8 d S T P . .
O4 O 0.6019(3) 0.5005(5) 0.6114(4) 0.0581(16) Uiso 0.623(4) 1 d . U P . .
O4' O 0.5759(10) 0.4975(14) 0.6522(14) 0.0581(16) Uiso 0.191(4) 1 d . U P . .
O5 O 0.5811(5) 0.3925(5) 0.4987(14) 0.0581(16) Uiso 0.311(4) 1 d . U P . .
P1 P 0.64108(10) 0.35818(10) 0.29197(10) 0.0638(5) Uani 1 1 d . . . . .
O1 O 0.6055(2) 0.3903(2) 0.3439(3) 0.0627(13) Uani 1 1 d . . . . .
N1 N 0.6883(3) 0.3933(3) 0.2483(4) 0.078(2) Uani 1 1 d . . . . .
H1A H 0.6903 0.3879 0.1992 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7257(3) 0.4304(3) 0.2775(5) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.7275(3) 0.4425(3) 0.3554(5) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.7028 0.4245 0.3884 0.068 Uiso 1 1 calc R U . . .
N13 N 0.7626(3) 0.4783(3) 0.3842(4) 0.0603(18) Uani 1 1 d . . . . .
C14 C 0.7983(3) 0.5034(5) 0.3362(5) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.8228 0.5297 0.3557 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7996(3) 0.4915(4) 0.2608(5) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.8261 0.5080 0.2293 0.089 Uiso 1 1 calc R U . . .
C16 C 0.7625(3) 0.4558(3) 0.2307(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.7623 0.4487 0.1780 0.081 Uiso 1 1 calc R U . . .
N2 N 0.6752(3) 0.3121(3) 0.3400(4) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.7102 0.3104 0.3295 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6570(3) 0.2747(3) 0.3960(5) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.6020(3) 0.2741(3) 0.4162(5) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.5774 0.2986 0.3925 0.070 Uiso 1 1 calc R U . . .
N23 N 0.5832(3) 0.2386(3) 0.4701(4) 0.0600(18) Uani 1 1 d . . . . .
C24 C 0.6194(3) 0.2053(3) 0.5026(7) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.6069 0.1805 0.5398 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6746(4) 0.2054(4) 0.4842(6) 0.080(3) Uani 1 1 d . . . . .
H25 H 0.6992 0.1813 0.5088 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6927(4) 0.2406(4) 0.4306(5) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.7302 0.2414 0.4174 0.083 Uiso 1 1 calc R U . . .
C1 C 0.5974(7) 0.3336(7) 0.2180(10) 0.069(4) Uiso 0.555(16) 1 d D U P A 1
C2 C 0.5502(8) 0.3635(8) 0.1966(10) 0.087(5) Uiso 0.555(16) 1 d D U P A 1
H2 H 0.5397 0.3960 0.2217 0.105 Uiso 0.555(16) 1 calc R U P A 1
C3 C 0.5187(8) 0.3412(8) 0.1335(10) 0.098(5) Uiso 0.555(16) 1 d D U P A 1
H3 H 0.4862 0.3581 0.1164 0.117 Uiso 0.555(16) 1 calc R U P A 1
C4 C 0.5387(8) 0.2937(8) 0.0995(11) 0.092(5) Uiso 0.555(16) 1 d D U P A 1
H4 H 0.5171 0.2798 0.0594 0.111 Uiso 0.555(16) 1 calc R U P A 1
C5 C 0.5854(8) 0.2639(9) 0.1155(12) 0.091(4) Uiso 0.555(16) 1 d D U P A 1
H5 H 0.5974 0.2337 0.0863 0.109 Uiso 0.555(16) 1 calc R U P A 1
C6 C 0.6144(8) 0.2845(7) 0.1831(10) 0.076(4) Uiso 0.555(16) 1 d D U P A 1
H6 H 0.6443 0.2648 0.2032 0.091 Uiso 0.555(16) 1 calc R U P A 1
C1' C 0.6109(10) 0.3183(9) 0.2197(13) 0.075(5) Uiso 0.445(16) 1 d D U P A 2
C2' C 0.5701(9) 0.3480(9) 0.1787(12) 0.076(5) Uiso 0.445(16) 1 d D U P A 2
H2' H 0.5619 0.3846 0.1913 0.091 Uiso 0.445(16) 1 calc R U P A 2
C3' C 0.5407(11) 0.3198(11) 0.1159(15) 0.098(5) Uiso 0.445(16) 1 d D U P A 2
H3' H 0.5098 0.3348 0.0911 0.118 Uiso 0.445(16) 1 calc R U P A 2
C4' C 0.5627(12) 0.2703(10) 0.0974(16) 0.103(6) Uiso 0.445(16) 1 d D U P A 2
H4' H 0.5479 0.2549 0.0527 0.124 Uiso 0.445(16) 1 calc R U P A 2
C5' C 0.6018(10) 0.2386(10) 0.1306(13) 0.090(5) Uiso 0.445(16) 1 d D U P A 2
H5' H 0.6107 0.2030 0.1134 0.108 Uiso 0.445(16) 1 calc R U P A 2
C6' C 0.6294(10) 0.2654(10) 0.1972(13) 0.085(5) Uiso 0.445(16) 1 d D U P A 2
H6' H 0.6582 0.2478 0.2233 0.102 Uiso 0.445(16) 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'
Rb Rb -0.9393 2.9676 '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 N23 89.58(17) . 8_666
O3 Ni1 N23 90.42(17) . 8_666
O2 Ni1 N23 89.58(17) . 3_655
O3 Ni1 N23 90.42(17) . 3_655
N23 Ni1 N23 179.2(3) 8_666 3_655
O2 Ni1 N13 90.41(17) . .
O3 Ni1 N13 89.59(17) . .
N23 Ni1 N13 89.9(2) 8_666 .
N23 Ni1 N13 90.1(2) 3_655 .
O2 Ni1 N13 90.41(17) . 6_566
O3 Ni1 N13 89.59(17) . 6_566
N23 Ni1 N13 90.1(2) 8_666 6_566
N23 Ni1 N13 89.9(2) 3_655 6_566
N13 Ni1 N13 179.2(4) . 6_566
O4 Rb1 O4 67.50(15) 8_666 5_656
O4 Rb1 O4 179.6(4) 8_666 3_655
O4 Rb1 O4 112.1(4) 5_656 3_655
O4 Rb1 O4 103.6(3) 8_666 7_556
O4 Rb1 O4 67.50(15) 5_656 7_556
O4 Rb1 O4 76.4(3) 3_655 7_556
O4 Rb1 O4 112.1(4) 8_666 2_665
O4 Rb1 O4 76.4(3) 5_656 2_665
O4 Rb1 O4 67.50(15) 3_655 2_665
O4 Rb1 O4 112.9(4) 7_556 2_665
O4 Rb1 O4 67.50(15) 8_666 6_566
O4 Rb1 O4 103.6(3) 5_656 6_566
O4 Rb1 O4 112.9(4) 3_655 6_566
O4 Rb1 O4 67.50(15) 7_556 6_566
O4 Rb1 O4 179.6(4) 2_665 6_566
O4 Rb1 O4 76.4(3) 8_666 4_565
O4 Rb1 O4 112.9(4) 5_656 4_565
O4 Rb1 O4 103.6(3) 3_655 4_565
O4 Rb1 O4 179.6(4) 7_556 4_565
O4 Rb1 O4 67.50(15) 2_665 4_565
O4 Rb1 O4 112.1(4) 6_566 4_565
O4 Rb1 O4 112.9(4) 8_666 .
O4 Rb1 O4 179.6(4) 5_656 .
O4 Rb1 O4 67.50(15) 3_655 .
O4 Rb1 O4 112.1(4) 7_556 .
O4 Rb1 O4 103.6(3) 2_665 .
O4 Rb1 O4 76.4(3) 6_566 .
O4 Rb1 O4 67.50(15) 4_565 .
O4 Rb1 O4' 119.7(6) 8_666 .
O4 Rb1 O4' 162.9(4) 5_656 .
O4 Rb1 O4' 60.6(6) 3_655 .
O4 Rb1 O4' 121.4(6) 7_556 .
O4 Rb1 O4' 86.5(5) 2_665 .
O4 Rb1 O4' 93.5(5) 6_566 .
O4 Rb1 O4' 58.3(7) 4_565 .
O4 Rb1 O4' 17.1(4) . .
O4 Rb1 O4' 58.3(7) 8_666 5_656
O4 Rb1 O4' 17.1(4) 5_656 5_656
O4 Rb1 O4' 121.4(6) 3_655 5_656
O4 Rb1 O4' 60.6(6) 7_556 5_656
O4 Rb1 O4' 93.5(5) 2_665 5_656
O4 Rb1 O4' 86.5(5) 6_566 5_656
O4 Rb1 O4' 119.7(6) 4_565 5_656
O4 Rb1 O4' 162.9(4) . 5_656
O4' Rb1 O4' 177.8(12) . 5_656
O4 Rb1 O4' 17.1(4) 8_666 8_666
O4 Rb1 O4' 60.6(6) 5_656 8_666
O4 Rb1 O4' 162.9(4) 3_655 8_666
O4 Rb1 O4' 86.5(5) 7_556 8_666
O4 Rb1 O4' 121.4(6) 2_665 8_666
O4 Rb1 O4' 58.3(7) 6_566 8_666
O4 Rb1 O4' 93.5(5) 4_565 8_666
O4 Rb1 O4' 119.7(6) . 8_666
O4' Rb1 O4' 130.8(11) . 8_666
O4' Rb1 O4' 47.5(6) 5_656 8_666
O4 Rb1 O4' 162.9(4) 8_666 3_655
O4 Rb1 O4' 121.4(6) 5_656 3_655
O4 Rb1 O4' 17.1(4) 3_655 3_655
O4 Rb1 O4' 93.5(5) 7_556 3_655
O4 Rb1 O4' 60.6(6) 2_665 3_655
O4 Rb1 O4' 119.7(6) 6_566 3_655
O4 Rb1 O4' 86.5(5) 4_565 3_655
O4 Rb1 O4' 58.3(7) . 3_655
O4' Rb1 O4' 47.5(6) . 3_655
O4' Rb1 O4' 134.2(11) 5_656 3_655
O4' Rb1 O4' 177.8(12) 8_666 3_655
O4' O4 Rb1 86.7(14) . .
O4 O4' Rb1 76.1(14) . .
O5 O5 Rb1 82.0(2) 8_666 .
O1 P1 N1 115.2(4) . .
O1 P1 N2 110.1(3) . .
N1 P1 N2 104.2(4) . .
O1 P1 C1' 119.4(9) . .
N1 P1 C1' 104.2(10) . .
N2 P1 C1' 101.9(8) . .
O1 P1 C1 106.0(6) . .
N1 P1 C1 104.8(7) . .
N2 P1 C1 116.7(6) . .
C11 N1 P1 129.5(6) . .
C11 N1 H1A 115.2 . .
P1 N1 H1A 115.2 . .
C16 C11 N1 120.5(8) . .
C16 C11 C12 118.2(8) . .
N1 C11 C12 121.3(7) . .
N13 C12 C11 122.1(8) . .
N13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 N13 C14 118.3(7) . .
C12 N13 Ni1 122.1(6) . .
C14 N13 Ni1 119.5(6) . .
C15 C14 N13 121.7(9) . .
C15 C14 H14 119.2 . .
N13 C14 H14 119.2 . .
C14 C15 C16 120.1(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 119.5(8) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
C21 N2 P1 130.1(6) . .
C21 N2 H2A 115.0 . .
P1 N2 H2A 115.0 . .
C26 C21 C22 120.2(8) . .
C26 C21 N2 120.6(8) . .
C22 C21 N2 119.2(8) . .
N23 C22 C21 120.6(8) . .
N23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 N23 C22 117.6(7) . .
C24 N23 Ni1 122.1(6) . 4_565
C22 N23 Ni1 120.3(5) . 4_565
N23 C24 C25 123.1(9) . .
N23 C24 H24 118.5 . .
C25 C24 H24 118.5 . .
C26 C25 C24 118.8(9) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C21 C26 C25 119.8(8) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C6 C1 C2 124.3(15) . .
C6 C1 P1 115.3(12) . .
C2 C1 P1 120.4(12) . .
C1 C2 C3 116.0(16) . .
C1 C2 H2 122.0 . .
C3 C2 H2 122.0 . .
C4 C3 C2 117.0(17) . .
C4 C3 H3 121.5 . .
C2 C3 H3 121.5 . .
C5 C4 C3 129.8(19) . .
C5 C4 H4 115.1 . .
C3 C4 H4 115.1 . .
C4 C5 C6 112.4(17) . .
C4 C5 H5 123.8 . .
C6 C5 H5 123.8 . .
C1 C6 C5 120.0(16) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6' C1' C2' 122.8(19) . .
C6' C1' P1 124.6(15) . .
C2' C1' P1 112.1(14) . .
C1' C2' C3' 118.6(19) . .
C1' C2' H2' 120.7 . .
C3' C2' H2' 120.7 . .
C4' C3' C2' 113(2) . .
C4' C3' H3' 123.3 . .
C2' C3' H3' 123.3 . .
C5' C4' C3' 133(2) . .
C5' C4' H4' 113.6 . .
C3' C4' H4' 113.6 . .
C4' C5' C6' 114(2) . .
C4' C5' H5' 123.2 . .
C6' C5' H5' 123.2 . .
C1' C6' C5' 118.0(19) . .
C1' C6' H6' 121.0 . .
C5' C6' H6' 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.074(6) .
Ni1 O3 2.108(7) .
Ni1 N23 2.112(7) 8_666
Ni1 N23 2.112(7) 3_655
Ni1 N13 2.119(7) .
Ni1 N13 2.119(7) 6_566
Rb1 O4 3.187(7) 8_666
Rb1 O4 3.187(7) 5_656
Rb1 O4 3.187(7) 3_655
Rb1 O4 3.187(7) 7_556
Rb1 O4 3.187(7) 2_665
Rb1 O4 3.187(7) 6_566
Rb1 O4 3.187(7) 4_565
Rb1 O4 3.188(7) .
Rb1 O4' 3.28(2) .
Rb1 O4' 3.28(2) 5_656
Rb1 O4' 3.28(2) 8_666
Rb1 O4' 3.28(2) 3_655
O4 O4' 0.97(2) .
O5 O5 0.92(2) 8_666
P1 O1 1.493(5) .
P1 N1 1.639(7) .
P1 N2 1.646(7) .
P1 C1' 1.77(2) .
P1 C1 1.799(16) .
N1 C11 1.395(10) .
N1 H1A 0.8800 .
C11 C16 1.375(10) .
C11 C12 1.411(11) .
C12 N13 1.333(9) .
C12 H12 0.9500 .
N13 C14 1.368(10) .
C14 C15 1.365(12) .
C14 H14 0.9500 .
C15 C16 1.372(12) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N2 C21 1.424(11) .
N2 H2A 0.8800 .
C21 C26 1.358(11) .
C21 C22 1.400(10) .
C22 N23 1.372(9) .
C22 H22 0.9500 .
N23 C24 1.337(10) .
N23 Ni1 2.112(7) 4_565
C24 C25 1.396(11) .
C24 H24 0.9500 .
C25 C26 1.358(12) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1 C6 1.417(17) .
C1 C2 1.424(17) .
C2 C3 1.465(17) .
C2 H2 0.9500 .
C3 C4 1.402(18) .
C3 H3 0.9500 .
C4 C5 1.390(19) .
C4 H4 0.9500 .
C5 C6 1.482(18) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1' C6' 1.433(19) .
C1' C2' 1.436(19) .
C2' C3' 1.495(19) .
C2' H2' 0.9500 .
C3' C4' 1.37(2) .
C3' H3' 0.9500 .
C4' C5' 1.37(2) .
C4' H4' 0.9500 .
C5' C6' 1.512(19) .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
