#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:31:25 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127327.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_7127327
loop_
_publ_author_name
'Koyama, Shohei'
'Tanabe, Tappei'
'Takaishi, Shinya'
'Yamashita, Masahiro'
'Iguchi, Hiroaki'
_publ_section_title
;
 Preliminary chemical reduction for synthesizing a stable porous molecular
 conductor with neutral metal nodes.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13109
_journal_page_last               13112
_journal_paper_doi               10.1039/d0cc03541f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C34 H26 Co N4 O8 0.5-, Rb0.5 0.5+, 2(C4 H9 N O)'
_chemical_formula_sum            'C42 H44 Co N6 O10 Rb0.5'
_chemical_formula_weight         894.49
_space_group_crystal_system      hexagonal
_space_group_IT_number           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-16 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.8453(7)
_cell_length_b                   19.8453(7)
_cell_length_c                   9.5591(7)
_cell_measurement_reflns_used    12480
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.8190
_cell_measurement_theta_min      2.0450
_cell_volume                     3260.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29482
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.779
_diffrn_reflns_theta_min         2.052
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41p (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       rod
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 753 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0594
_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)+(0.0979P)²+0.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                2297
_reflns_number_total             3274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03541f2.cif
_cod_data_source_block           NDI-py_Coacac
_cod_depositor_comments
'Adding full bibliography for 7127326--7127327.cif.'
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_original_formula_sum        'C42 H44 Co N6 O10 Rb0.50'
_cod_database_code               7127327
_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   0.823
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'x, x-y, -z+2/3'
'-x+y, y, -z'
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 0.500000 0.000000 0.500000 0.0555(4) Uani 1 4 d S T P A .
O1 O 0.11178(12) -0.13235(12) 0.4848(3) 0.0321(5) Uani 1 1 d . . . . .
Rb1 Rb 0.500000 0.000000 1.000000 0.103(4) Uani 0.173(4) 4 d S T P A .
N1 N 0.17691(15) 0.000000 0.500000 0.0263(7) Uani 1 2 d S T P . .
C1 C 0.03468(14) -0.07180(14) 0.4990(3) 0.0223(5) Uani 1 1 d . . . . .
C2 C -0.03576(14) -0.14161(15) 0.4996(3) 0.0241(6) Uani 1 1 d . . . . .
H1 H -0.035975 -0.189586 0.499547 0.029 Uiso 1 1 calc R U . . .
C3 C 0.03581(16) 0.000000 0.500000 0.0203(7) Uani 1 2 d S T P . .
C4 C 0.10810(15) -0.07300(16) 0.4945(4) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.25003(18) 0.000000 0.500000 0.0320(9) Uani 1 2 d S T P . .
N2 N 0.38960(18) 0.000000 0.500000 0.0506(12) Uani 1 2 d S T P . .
O2 O 0.5390(2) 0.0832(2) 0.6508(6) 0.0974(16) Uani 1 1 d . . . . .
C6 C 0.3017(2) 0.0345(2) 0.3910(5) 0.0421(9) Uani 1 1 d . . . . .
H2 H 0.290572 0.058517 0.315452 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3708(2) 0.0326(3) 0.3966(5) 0.0503(10) Uani 1 1 d . . . . .
H3 H 0.406850 0.055973 0.322073 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5736(5) 0.1547(4) 0.6317(13) 0.118(4) Uani 1 1 d . . . . .
C9 C 0.5957(3) 0.1915(6) 0.500000 0.130(5) Uani 1 2 d S T P . .
H7 H 0.623378 0.246758 0.500000 0.156 Uiso 1 2 calc R U P . .
C10 C 0.5945(9) 0.2067(6) 0.7606(17) 0.185(6) Uani 1 1 d . . . . .
H4 H 0.623758 0.261410 0.731858 0.278 Uiso 1 1 calc R U . . .
H5 H 0.626366 0.195458 0.824106 0.278 Uiso 1 1 calc R U . . .
H6 H 0.546709 0.196713 0.808573 0.278 Uiso 1 1 calc R U . . .
O3 O 0.5573(9) -0.1042(11) 1.038(3) 0.206(9) Uani 0.5 1 d . . P A -1
C12 C 0.5632(9) -0.2034(13) 1.151(3) 0.141(8) Uani 0.5 1 d . . P A -1
H8 H 0.531295 -0.258698 1.127248 0.212 Uiso 0.5 1 calc R U P A -1
H9 H 0.537625 -0.190164 1.224619 0.212 Uiso 0.5 1 calc R U P A -1
H10 H 0.614447 -0.192652 1.182895 0.212 Uiso 0.5 1 calc R U P A -1
N3 N 0.5950(8) -0.1792(10) 0.901(2) 0.133(6) Uani 0.5 1 d . . P A -1
C13 C 0.5724(7) -0.1562(10) 1.025(3) 0.133(9) Uani 0.5 1 d . . P A -1
C15 C 0.6182(14) -0.133(2) 0.790(5) 0.173(16) Uani 0.5 1 d . . P A -1
H11 H 0.638279 -0.079260 0.819543 0.259 Uiso 0.5 1 calc R U P A -1
H12 H 0.574141 -0.148852 0.726474 0.259 Uiso 0.5 1 calc R U P A -1
H13 H 0.659365 -0.137842 0.742113 0.259 Uiso 0.5 1 calc R U P A -1
C14 C 0.598(4) -0.237(3) 0.941(7) 0.39(5) Uani 0.5 1 d . . P A -1
H14 H 0.573460 -0.253938 1.032384 0.580 Uiso 0.5 1 calc R U P A -1
H15 H 0.571686 -0.279282 0.872886 0.580 Uiso 0.5 1 calc R U P A -1
H16 H 0.653103 -0.223495 0.947857 0.580 Uiso 0.5 1 calc R U P A -1
Rb2 Rb 0.500000 0.000000 0.911(2) 0.175(7) Uani 0.1638(18) 2 d S T P A .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O2 Co1 O2 177.15(19) . 7_556 ?
O2 Co1 O2 89.5(3) . 2_655 ?
O2 Co1 O2 90.5(3) 7_556 2_655 ?
O2 Co1 O2 90.5(3) . 12_656 ?
O2 Co1 O2 89.5(3) 7_556 12_656 ?
O2 Co1 O2 177.15(19) 2_655 12_656 ?
O2 Co1 N2 88.57(9) . . ?
O2 Co1 N2 88.57(9) 7_556 . ?
O2 Co1 N2 91.43(9) 2_655 . ?
O2 Co1 N2 91.43(9) 12_656 . ?
O2 Co1 N2 91.43(9) . 2_655 ?
O2 Co1 N2 91.43(9) 7_556 2_655 ?
O2 Co1 N2 88.57(9) 2_655 2_655 ?
O2 Co1 N2 88.57(9) 12_656 2_655 ?
N2 Co1 N2 180.0 . 2_655 ?
O2 Co1 Rb2 44.77(16) . . ?
O2 Co1 Rb2 135.23(16) 7_556 . ?
O2 Co1 Rb2 44.77(16) 2_655 . ?
O2 Co1 Rb2 135.23(16) 12_656 . ?
N2 Co1 Rb2 90.000(1) . . ?
N2 Co1 Rb2 90.000(1) 2_655 . ?
O2 Co1 Rb2 135.23(16) . 7_556 ?
O2 Co1 Rb2 44.77(16) 7_556 7_556 ?
O2 Co1 Rb2 135.23(16) 2_655 7_556 ?
O2 Co1 Rb2 44.77(16) 12_656 7_556 ?
N2 Co1 Rb2 90.000(1) . 7_556 ?
N2 Co1 Rb2 90.000(1) 2_655 7_556 ?
Rb2 Co1 Rb2 180.0 . 7_556 ?
Rb2 Rb1 Rb2 180.00(3) 7_557 . ?
Rb2 Rb1 O3 82.6(6) 7_557 . ?
Rb2 Rb1 O3 97.4(6) . . ?
Rb2 Rb1 O2 23.19(6) 7_557 12_657 ?
Rb2 Rb1 O2 156.81(6) . 12_657 ?
O3 Rb1 O2 96.9(6) . 12_657 ?
Rb2 Rb1 O2 156.81(6) 7_557 2_655 ?
Rb2 Rb1 O2 23.19(6) . 2_655 ?
O3 Rb1 O2 81.9(6) . 2_655 ?
O2 Rb1 O2 178.40(10) 12_657 2_655 ?
Rb2 Rb1 O2 23.19(6) 7_557 7_557 ?
Rb2 Rb1 O2 156.81(6) . 7_557 ?
O3 Rb1 O2 69.2(6) . 7_557 ?
O2 Rb1 O2 46.38(11) 12_657 7_557 ?
O2 Rb1 O2 133.65(11) 2_655 7_557 ?
Rb2 Rb1 O2 156.81(6) 7_557 . ?
Rb2 Rb1 O2 23.19(6) . . ?
O3 Rb1 O2 112.2(6) . . ?
O2 Rb1 O2 133.65(11) 12_657 . ?
O2 Rb1 O2 46.38(11) 2_655 . ?
O2 Rb1 O2 178.41(10) 7_557 . ?
C4 N1 C4 125.9(3) . 7_556 ?
C4 N1 C5 117.05(15) . . ?
C4 N1 C5 117.05(15) 7_556 . ?
C2 C1 C3 120.3(2) . . ?
C2 C1 C4 119.6(2) . . ?
C3 C1 C4 120.0(2) . . ?
C2 C2 C1 120.45(14) 12_556 . ?
C2 C2 H1 119.8 12_556 . ?
C1 C2 H1 119.8 . . ?
C1 C3 C1 121.6(3) . 7_556 ?
C1 C3 C3 119.21(15) . 2 ?
C1 C3 C3 119.21(15) 7_556 2 ?
O1 C4 N1 120.0(2) . . ?
O1 C4 C1 123.8(2) . . ?
N1 C4 C1 116.2(2) . . ?
C6 C5 C6 120.7(4) 7_556 . ?
C6 C5 N1 119.7(2) 7_556 . ?
C6 C5 N1 119.7(2) . . ?
C7 N2 C7 117.0(4) 7_556 . ?
C7 N2 Co1 121.5(2) 7_556 . ?
C7 N2 Co1 121.5(2) . . ?
C8 O2 Co1 126.3(7) . . ?
C8 O2 Rb2 128.3(7) . . ?
Co1 O2 Rb2 105.3(3) . . ?
C8 O2 Rb1 121.6(6) . . ?
Co1 O2 Rb1 112.03(17) . . ?
Rb2 O2 Rb1 6.7(2) . . ?
C5 C6 C7 117.1(3) . . ?
C5 C6 H2 121.5 . . ?
C7 C6 H2 121.5 . . ?
N2 C7 C6 124.1(4) . . ?
N2 C7 H3 118.0 . . ?
C6 C7 H3 118.0 . . ?
O2 C8 C9 125.0(9) . . ?
O2 C8 C10 117.5(11) . . ?
C9 C8 C10 117.5(8) . . ?
C8 C9 C8 126.7(10) . 12_656 ?
C8 C9 H7 116.6 . . ?
C8 C9 H7 116.6 12_656 . ?
C8 C10 H4 109.5 . . ?
C8 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C8 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C13 O3 Rb1 164(2) . . ?
C13 O3 Rb2 150(2) . . ?
Rb1 O3 Rb2 16.0(3) . . ?
C13 C12 H8 109.5 . . ?
C13 C12 H9 109.5 . . ?
H8 C12 H9 109.5 . . ?
C13 C12 H10 109.5 . . ?
H8 C12 H10 109.5 . . ?
H9 C12 H10 109.5 . . ?
C14 N3 C15 136(5) . . ?
C14 N3 C13 103(4) . . ?
C15 N3 C13 120(3) . . ?
O3 C13 N3 128(3) . . ?
O3 C13 C12 117(3) . . ?
N3 C13 C12 115.6(16) . . ?
N3 C15 H11 109.5 . . ?
N3 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
N3 C15 H13 109.5 . . ?
H11 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
N3 C14 H14 109.5 . . ?
N3 C14 H15 109.5 . . ?
H14 C14 H15 109.5 . . ?
N3 C14 H16 109.5 . . ?
H14 C14 H16 109.5 . . ?
H15 C14 H16 109.5 . . ?
Rb1 Rb2 Rb2 0.000(4) . 7_557 ?
Rb1 Rb2 O2 150.1(2) . 2_655 ?
Rb2 Rb2 O2 150.1(2) 7_557 2_655 ?
Rb1 Rb2 O2 150.1(2) . . ?
Rb2 Rb2 O2 150.1(2) 7_557 . ?
O2 Rb2 O2 59.8(4) 2_655 . ?
Rb1 Rb2 O3 66.6(7) . . ?
Rb2 Rb2 O3 66.6(7) 7_557 . ?
O2 Rb2 O3 92.3(6) 2_655 . ?
O2 Rb2 O3 130.4(6) . . ?
Rb1 Rb2 Co1 180.0 . . ?
Rb2 Rb2 Co1 180.0 7_557 . ?
O2 Rb2 Co1 29.9(2) 2_655 . ?
O2 Rb2 Co1 29.9(2) . . ?
O3 Rb2 Co1 113.4(7) . . ?
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
Co1 O2 2.031(4) . ?
Co1 O2 2.031(4) 7_556 ?
Co1 O2 2.031(4) 2_655 ?
Co1 O2 2.031(4) 12_656 ?
Co1 N2 2.191(3) . ?
Co1 N2 2.191(3) 2_655 ?
Co1 Rb2 3.93(2) . ?
Co1 Rb2 3.93(2) 7_556 ?
O1 C4 1.219(3) . ?
Rb1 Rb2 0.85(2) 7_557 ?
Rb1 Rb2 0.85(2) . ?
Rb1 O3 2.838(13) . ?
Rb1 O2 3.632(6) 12_657 ?
Rb1 O2 3.632(6) 2_655 ?
Rb1 O2 3.632(6) 7_557 ?
Rb1 O2 3.632(6) . ?
N1 C4 1.410(3) . ?
N1 C4 1.410(3) 7_556 ?
N1 C5 1.451(4) . ?
C1 C2 1.392(3) . ?
C1 C3 1.414(3) . ?
C1 C4 1.470(3) . ?
C2 C2 1.391(5) 12_556 ?
C2 H1 0.9500 . ?
C3 C3 1.421(6) 2 ?
C5 C6 1.379(4) 7_556 ?
C5 C6 1.380(4) . ?
N2 C7 1.332(5) 7_556 ?
N2 C7 1.332(5) . ?
O2 C8 1.243(8) . ?
O2 Rb2 2.868(18) . ?
C6 C7 1.393(5) . ?
C6 H2 0.9500 . ?
C7 H3 0.9500 . ?
C8 C9 1.411(12) . ?
C8 C10 1.526(15) . ?
C9 H7 0.9500 . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
O3 C13 1.22(2) . ?
O3 Rb2 3.066(18) . ?
C12 C13 1.47(3) . ?
C12 H8 0.9800 . ?
C12 H9 0.9800 . ?
C12 H10 0.9800 . ?
N3 C14 1.24(4) . ?
N3 C15 1.32(4) . ?
N3 C13 1.42(3) . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C14 H14 0.9800 . ?
C14 H15 0.9800 . ?
C14 H16 0.9800 . ?
Rb2 Rb2 1.70(4) 7_557 ?
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
C3 C1 C2 C2 0.4(6) . . . 12_556 ?
C4 C1 C2 C2 -178.4(4) . . . 12_556 ?
C2 C1 C3 C1 179.3(3) . . . 7_556 ?
C4 C1 C3 C1 -1.9(2) . . . 7_556 ?
C2 C1 C3 C3 -0.7(3) . . . 2 ?
C4 C1 C3 C3 178.1(2) . . . 2 ?
C4 N1 C4 O1 177.3(4) 7_556 . . . ?
C5 N1 C4 O1 -2.7(4) . . . . ?
C4 N1 C4 C1 -1.8(2) 7_556 . . . ?
C5 N1 C4 C1 178.2(2) . . . . ?
C2 C1 C4 O1 3.4(5) . . . . ?
C3 C1 C4 O1 -175.4(3) . . . . ?
C2 C1 C4 N1 -177.4(3) . . . . ?
C3 C1 C4 N1 3.7(4) . . . . ?
C4 N1 C5 C6 -62.8(3) . . . 7_556 ?
C4 N1 C5 C6 117.2(3) 7_556 . . 7_556 ?
C4 N1 C5 C6 117.2(3) . . . . ?
C4 N1 C5 C6 -62.8(3) 7_556 . . . ?
C6 C5 C6 C7 0.1(3) 7_556 . . . ?
N1 C5 C6 C7 -179.9(3) . . . . ?
C7 N2 C7 C6 0.1(3) 7_556 . . . ?
Co1 N2 C7 C6 -179.9(3) . . . . ?
C5 C6 C7 N2 -0.2(7) . . . . ?
Co1 O2 C8 C9 -3.4(9) . . . . ?
Rb2 O2 C8 C9 175.2(4) . . . . ?
Rb1 O2 C8 C9 175.3(4) . . . . ?
Co1 O2 C8 C10 177.2(7) . . . . ?
Rb2 O2 C8 C10 -4.3(11) . . . . ?
Rb1 O2 C8 C10 -4.1(10) . . . . ?
O2 C8 C9 C8 1.9(5) . . . 12_656 ?
C10 C8 C9 C8 -178.7(9) . . . 12_656 ?
Rb1 O3 C13 N3 44(7) . . . . ?
Rb2 O3 C13 N3 27(3) . . . . ?
Rb1 O3 C13 C12 -134(6) . . . . ?
Rb2 O3 C13 C12 -150(2) . . . . ?
C14 N3 C13 O3 -176(3) . . . . ?
C15 N3 C13 O3 15(3) . . . . ?
C14 N3 C13 C12 1(3) . . . . ?
C15 N3 C13 C12 -167.9(16) . . . . ?
O3 Rb1 Rb2 Rb2 0(17) . . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(100) 12_657 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(17) 2_655 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(17) 7_557 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(100) . . . 7_557 ?
O3 Rb1 Rb2 O2 48.5(4) . . . 2_655 ?
O2 Rb1 Rb2 O2 175.9(3) 12_657 . . 2_655 ?
O2 Rb1 Rb2 O2 -4.1(3) 7_557 . . 2_655 ?
O2 Rb1 Rb2 O2 179.999(18) . . . 2_655 ?
O3 Rb1 Rb2 O2 -131.5(4) . . . . ?
O2 Rb1 Rb2 O2 -4.1(3) 12_657 . . . ?
O2 Rb1 Rb2 O2 180.001(18) 2_655 . . . ?
O2 Rb1 Rb2 O2 175.9(3) 7_557 . . . ?
O2 Rb1 Rb2 O3 127.5(4) 12_657 . . . ?
O2 Rb1 Rb2 O3 -48.5(4) 2_655 . . . ?
O2 Rb1 Rb2 O3 -52.5(4) 7_557 . . . ?
O2 Rb1 Rb2 O3 131.5(4) . . . . ?
