#------------------------------------------------------------------------------
#$Date: 2020-08-18 04:13:04 +0300 (Tue, 18 Aug 2020) $
#$Revision: 255412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558862.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_1558862
loop_
_publ_author_name
'Yoshida, Takaya'
'Nakabayashi, Koji'
'Tokoro, Hiroko'
'Yoshikiyo, Marie'
'Namai, Asuka'
'Imoto, Kenta'
'Chiba, Kouji'
'Ohkoshi, Shin-ichi'
_publ_section_title
;
 Extremely low-frequency phonon material and its temperature- and
 photo-induced switching effects
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02605K
_journal_year                    2020
_chemical_formula_moiety         'C20 H8 Co N12 Rb W'
_chemical_formula_sum            'C20 H8 Co N12 Rb W'
_chemical_formula_weight         744.63
_chemical_name_common            RbCo[W(CN)8](3CNpy)2_LT_phase
_chemical_name_systematic        RbCoW3CNpy_LT_phase
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                118.671(8)
_cell_angle_beta                 100.497(7)
_cell_angle_gamma                90.100(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2253(14)
_cell_length_b                   13.340(3)
_cell_length_c                   13.839(3)
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      55.000
_cell_measurement_theta_min      5.980
_cell_volume                     1144.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Rapid Auto'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    7.895
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_refine_diff_density_max         3.355
_refine_diff_density_min         -5.698
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1105
_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)+(0.0012P)²+48.6694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4267
_reflns_number_total             5234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02605k4.cif
_cod_data_source_block           shelxl
_cod_database_code               1558862
_shelx_shelxl_version_number     2017/1
_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_max   0.833
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 W1-C7A
 2.15 with sigma of 0.05
 W1-C7B
 2.15 with sigma of 0.05
 C7A-N7A
 1.14 with sigma of 0.05
 C7B-N7B
 1.14 with sigma of 0.05
 C6B-N6B
 1.14 with sigma of 0.05
 W1-C6B
 2.15 with sigma of 0.05
 C20L-C16L
 1.45 with sigma of 0.05
 C20-C16
 1.45 with sigma of 0.05
 C16L-C20L
 1.45 with sigma of 0.05
 C10-C14
 1.45 with sigma of 0.05
 C10L-C14L
 1.45 with sigma of 0.05
 C20-N12
 1.13 with sigma of 0.05
 C20L-N12L
 1.13 with sigma of 0.05
 C14-N10
 1.13 with sigma of 0.05
 C14L-N10L
 1.13 with sigma of 0.05
 N5B-C5B
 1.14 with sigma of 0.05
 W1-C5B
 2.15 with sigma of 0.05
3. Restrained planarity
 N9, N10, C9, C10, C11, C12, C13, C14
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C18L \\sim C19L: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uiso(C15L) = Uiso(C15)
Uiso(N11L) = Uiso(N11)
Uiso(N9L) = Uiso(N9)
Uiso(C9L) = Uiso(C9)
5. Others
 Fixed Sof: Rb1A(0.5) N5A(0.5) N6A(0.5) N7A(0.5) N8A(0.5) N9(0.5) N10(0.5)
 N11(0.5) N12(0.5) C5A(0.5) C6A(0.5) C7A(0.5) C9(0.5) H9(0.5) C10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5) H15(0.5)
 C16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 Rb1B(0.5) N5B(0.5) N6B(0.5) N7B(0.5) N8B(0.5) N9L(0.5) N10L(0.5) N11L(0.5)
 N12L(0.5) C5B(0.5) C6B(0.5) C7B(0.5) C9L(0.5) H9L(0.5) C10L(0.5) C11L(0.5)
 H11L(0.5) C12L(0.5) H12L(0.5) C13L(0.5) H13L(0.5) C14L(0.5) C15L(0.5)
 H15L(0.5) C16L(0.5) C17L(0.5) H17L(0.5) C18L(0.5) H18L(0.5) C19L(0.5)
 H19L(0.5) C20L(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17), C18(H18), C19(H19),
 C9L(H9L), C11L(H11L), C12L(H12L), C13L(H13L), C15L(H15L), C17L(H17L),
 C18L(H18L), C19L(H19L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
W1 W 0.54646(9) 0.81544(6) 0.13086(6) 0.00936(17) Uani 1 1 d D . . . .
Co1 Co 0.000000 0.500000 0.000000 0.0176(7) Uani 1 2 d S T P . .
Co2 Co 0.000000 1.000000 0.000000 0.0171(7) Uani 1 2 d S T P . .
N1 N 0.831(2) 0.9379(13) 0.0502(13) 0.028(4) Uiso 1 1 d . . . . .
N2 N 0.830(2) 0.6119(14) 0.0475(13) 0.032(4) Uiso 1 1 d . . . . .
N3 N 0.196(2) 0.6161(13) 0.0446(13) 0.028(4) Uiso 1 1 d . . . . .
N4 N 0.198(2) 0.9284(13) 0.0458(13) 0.030(4) Uiso 1 1 d . . . . .
C1 C 0.733(3) 0.8979(16) 0.0801(15) 0.026(4) Uiso 1 1 d . . . . .
C2 C 0.728(3) 0.6812(17) 0.0784(16) 0.033(5) Uiso 1 1 d . . . . .
C3 C 0.316(2) 0.6855(15) 0.0763(15) 0.024(4) Uiso 1 1 d . . . . .
C4 C 0.315(3) 0.8876(16) 0.0750(15) 0.026(4) Uiso 1 1 d . . . . .
C8 C 0.490(2) 0.7236(16) -0.0520(15) 0.026(4) Uiso 1 1 d . . . . .
Rb1A Rb 0.2816(5) 1.0842(3) 0.4597(3) 0.0276(8) Uani 0.5 1 d . . . A 1
N5A N 0.902(4) 0.857(2) 0.338(2) 0.022(6) Uiso 0.5 1 d . . . B 1
N6A N 0.378(4) 0.840(3) 0.346(2) 0.026(7) Uiso 0.5 1 d . . . A 1
N7A N 0.579(4) 1.096(2) 0.322(2) 0.029(7) Uiso 0.5 1 d D . . A 1
N8A N 0.471(4) 0.658(3) -0.148(3) 0.022(8) Uiso 0.5 1 d . . . C 1
N9 N 0.068(9) 0.525(3) 0.154(5) 0.023(4) Uiso 0.5 1 d . . . D 1
N10 N 0.654(4) 0.649(2) 0.419(2) 0.027(7) Uiso 0.5 1 d D . . D 1
N11 N 0.071(5) 1.149(3) 0.151(3) 0.016(4) Uiso 0.5 1 d . . . E 1
N12 N 0.619(4) 1.389(2) 0.404(2) 0.023(7) Uiso 0.5 1 d D . . E 1
C5A C 0.779(5) 0.846(3) 0.266(3) 0.022(8) Uiso 0.5 1 d . . . B 1
C6A C 0.433(4) 0.823(3) 0.263(3) 0.017(7) Uiso 0.5 1 d . . . A 1
C7A C 0.571(5) 0.998(2) 0.251(3) 0.025(8) Uiso 0.5 1 d D . . A 1
C9 C 0.247(5) 0.550(2) 0.209(3) 0.017(5) Uiso 0.5 1 d . . . D 1
H9 H 0.341793 0.532690 0.165708 0.021 Uiso 0.5 1 calc R . . D 1
C10 C 0.304(5) 0.598(3) 0.321(3) 0.032(9) Uiso 0.5 1 d D . . D 1
C11 C 0.178(7) 0.636(4) 0.388(4) 0.056(13) Uiso 0.5 1 d . . . D 1
H11 H 0.217525 0.676398 0.468118 0.067 Uiso 0.5 1 calc R . . D 1
C12 C -0.012(8) 0.616(4) 0.337(4) 0.062(14) Uiso 0.5 1 d . . . D 1
H12 H -0.106653 0.641131 0.380724 0.074 Uiso 0.5 1 calc R . . D 1
C13 C -0.060(6) 0.558(3) 0.222(3) 0.032(9) Uiso 0.5 1 d . . . D 1
H13 H -0.190616 0.539087 0.187354 0.038 Uiso 0.5 1 calc R . . D 1
C14 C 0.500(4) 0.627(3) 0.377(3) 0.023(8) Uiso 0.5 1 d D . . D 1
C15 C 0.242(7) 1.188(4) 0.201(4) 0.026(6) Uiso 0.5 1 d . . . E 1
H15 H 0.342678 1.145265 0.171084 0.031 Uiso 0.5 1 calc R . . E 1
C16 C 0.281(4) 1.295(3) 0.299(3) 0.022(8) Uiso 0.5 1 d D . . E 1
C17 C 0.136(5) 1.349(3) 0.345(3) 0.032(9) Uiso 0.5 1 d . . . E 1
H17 H 0.163017 1.418963 0.414790 0.038 Uiso 0.5 1 calc R . . E 1
C18 C -0.049(5) 1.306(3) 0.292(3) 0.030(9) Uiso 0.5 1 d . . . E 1
H18 H -0.150282 1.345762 0.323263 0.035 Uiso 0.5 1 calc R . . E 1
C19 C -0.085(4) 1.198(3) 0.189(3) 0.012(6) Uiso 0.5 1 d . . . E 1
H19 H -0.209756 1.163201 0.149122 0.014 Uiso 0.5 1 calc R . . E 1
C20 C 0.472(4) 1.343(3) 0.358(3) 0.018(7) Uiso 0.5 1 d D . . E 1
Rb1B Rb 0.2815(5) 0.8758(3) 0.4598(3) 0.0286(8) Uani 0.5 1 d . . . B 2
N5B N 0.900(4) 0.984(3) 0.340(2) 0.028(7) Uiso 0.5 1 d D . . B 2
N6B N 0.577(4) 0.724(2) 0.318(2) 0.024(7) Uiso 0.5 1 d D . . B 2
N7B N 0.374(4) 1.002(2) 0.346(2) 0.022(6) Uiso 0.5 1 d D . . B 2
N8B N 0.471(5) 0.703(3) -0.144(3) 0.030(9) Uiso 0.5 1 d . . . C 2
N9L N 0.063(9) 0.507(4) 0.150(5) 0.023(4) Uiso 0.5 1 d . . . D 2
N10L N 0.614(4) 0.515(2) 0.404(2) 0.024(7) Uiso 0.5 1 d D . . D 2
N11L N 0.058(5) 1.122(3) 0.149(3) 0.016(4) Uiso 0.5 1 d . . . E 2
N12L N 0.657(4) 1.266(3) 0.422(2) 0.025(7) Uiso 0.5 1 d D . . E 2
C5B C 0.780(4) 0.924(3) 0.266(3) 0.026(8) Uiso 0.5 1 d D . . B 2
C6B C 0.572(5) 0.754(3) 0.253(3) 0.030(9) Uiso 0.5 1 d D . . B 2
C7B C 0.426(4) 0.941(3) 0.269(2) 0.018(7) Uiso 0.5 1 d D . . B 2
C9L C 0.248(5) 0.510(3) 0.201(3) 0.017(5) Uiso 0.5 1 d . . . D 2
H9L H 0.350949 0.518027 0.169724 0.021 Uiso 0.5 1 calc R . . D 2
C10L C 0.279(4) 0.502(3) 0.296(3) 0.022(8) Uiso 0.5 1 d D . . D 2
C11L C 0.138(5) 0.496(3) 0.348(3) 0.029(9) Uiso 0.5 1 d . . . D 2
H11L H 0.165615 0.495399 0.417235 0.035 Uiso 0.5 1 calc R . . D 2
C12L C -0.045(4) 0.492(3) 0.294(3) 0.017(7) Uiso 0.5 1 d . . . D 2
H12L H -0.147374 0.490955 0.328767 0.021 Uiso 0.5 1 calc R . . D 2
C13L C -0.082(5) 0.489(3) 0.190(3) 0.016(7) Uiso 0.5 1 d . . . D 2
H13L H -0.207836 0.474181 0.148558 0.019 Uiso 0.5 1 calc R . . D 2
C14L C 0.472(4) 0.507(3) 0.350(3) 0.026(8) Uiso 0.5 1 d D . . D 2
C15L C 0.246(7) 1.160(4) 0.203(4) 0.026(6) Uiso 0.5 1 d . . . E 2
H15L H 0.339076 1.141092 0.158003 0.031 Uiso 0.5 1 calc R . . E 2
C16L C 0.307(5) 1.225(4) 0.322(3) 0.036(10) Uiso 0.5 1 d D . . E 2
C17L C 0.175(6) 1.254(4) 0.389(4) 0.044(11) Uiso 0.5 1 d . . . E 2
H17L H 0.211590 1.293089 0.468623 0.053 Uiso 0.5 1 calc R . . E 2
C18L C -0.022(6) 1.222(4) 0.332(4) 0.041(10) Uiso 0.5 1 d . U . E 2
H18L H -0.119028 1.244053 0.374296 0.049 Uiso 0.5 1 calc R . . E 2
C19L C -0.068(6) 1.162(4) 0.220(4) 0.035(9) Uiso 0.5 1 d . U . E 2
H19L H -0.198515 1.145736 0.186612 0.042 Uiso 0.5 1 calc R . . E 2
C20L C 0.504(4) 1.249(3) 0.377(3) 0.019(7) Uiso 0.5 1 d D . . E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
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'
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
C1 W1 C3 146.1(7) . . ?
C1 W1 C8 72.8(7) . . ?
C1 W1 C5A 86.2(10) . . ?
C1 W1 C7A 73.9(11) . . ?
C1 W1 C5B 67.1(11) . . ?
C1 W1 C6B 136.4(11) . . ?
C1 W1 C7B 111.3(10) . . ?
C2 W1 C1 84.5(7) . . ?
C2 W1 C3 87.8(7) . . ?
C2 W1 C4 144.8(7) . . ?
C2 W1 C8 71.8(7) . . ?
C2 W1 C5A 68.9(11) . . ?
C2 W1 C7A 137.6(11) . . ?
C2 W1 C5B 88.0(11) . . ?
C2 W1 C6B 74.2(11) . . ?
C2 W1 C7B 146.5(10) . . ?
C3 W1 C8 73.4(7) . . ?
C3 W1 C7A 129.5(11) . . ?
C3 W1 C5B 145.7(11) . . ?
C3 W1 C6B 71.7(11) . . ?
C3 W1 C7B 93.0(10) . . ?
C4 W1 C1 89.3(7) . . ?
C4 W1 C3 78.3(7) . . ?
C4 W1 C8 73.2(7) . . ?
C4 W1 C5A 145.4(10) . . ?
C4 W1 C7A 72.2(10) . . ?
C4 W1 C5B 121.2(11) . . ?
C4 W1 C6B 129.2(11) . . ?
C4 W1 C7B 67.3(10) . . ?
C8 W1 C7A 131.5(11) . . ?
C8 W1 C6B 131.5(11) . . ?
C8 W1 C7B 140.1(10) . . ?
C5A W1 C3 121.4(10) . . ?
C5A W1 C8 136.8(10) . . ?
C5A W1 C7A 73.6(13) . . ?
C6A W1 C1 146.9(10) . . ?
C6A W1 C2 109.8(10) . . ?
C6A W1 C3 66.3(10) . . ?
C6A W1 C4 94.0(10) . . ?
C6A W1 C8 139.4(10) . . ?
C6A W1 C5A 72.5(13) . . ?
C6A W1 C7A 75.8(13) . . ?
C5B W1 C8 136.5(11) . . ?
C5B W1 C6B 74.4(14) . . ?
C5B W1 C7B 72.8(13) . . ?
C7B W1 C6B 74.3(13) . . ?
N2 Co1 N2 180.0(11) 2_665 1_455 ?
N2 Co1 N3 90.4(7) 2_665 . ?
N2 Co1 N3 90.4(7) 1_455 2_565 ?
N2 Co1 N3 89.6(7) 2_665 2_565 ?
N2 Co1 N3 89.6(7) 1_455 . ?
N2 Co1 N9 88.8(16) 2_665 2_565 ?
N2 Co1 N9 88.8(16) 1_455 . ?
N2 Co1 N9 91.2(16) 1_455 2_565 ?
N2 Co1 N9 91.2(16) 2_665 . ?
N2 Co1 N9L 87.5(16) 2_665 . ?
N2 Co1 N9L 87.5(16) 1_455 2_565 ?
N2 Co1 N9L 92.5(16) 2_665 2_565 ?
N2 Co1 N9L 92.5(16) 1_455 . ?
N3 Co1 N3 180.0 2_565 . ?
N3 Co1 N9 93.5(15) . 2_565 ?
N3 Co1 N9 93.5(15) 2_565 . ?
N3 Co1 N9 86.5(15) 2_565 2_565 ?
N3 Co1 N9 86.5(15) . . ?
N3 Co1 N9L 91.5(16) 2_565 2_565 ?
N3 Co1 N9L 91.5(16) . . ?
N3 Co1 N9L 88.5(16) 2_565 . ?
N3 Co1 N9L 88.5(16) . 2_565 ?
N9 Co1 N9 180(2) . 2_565 ?
N9 Co1 N9L 6(2) 2_565 2_565 ?
N9 Co1 N9L 174(2) . 2_565 ?
N1 Co2 N1 180.0 2_675 1_455 ?
N1 Co2 N4 89.7(7) 1_455 . ?
N1 Co2 N4 89.7(7) 2_675 2_575 ?
N1 Co2 N4 90.3(7) 2_675 . ?
N1 Co2 N4 90.3(7) 1_455 2_575 ?
N1 Co2 N11 93.7(11) 1_455 . ?
N1 Co2 N11 86.3(11) 2_675 . ?
N1 Co2 N11 86.3(11) 1_455 2_575 ?
N1 Co2 N11 93.7(11) 2_675 2_575 ?
N1 Co2 N11L 85.9(11) 2_675 2_575 ?
N1 Co2 N11L 85.9(11) 1_455 . ?
N1 Co2 N11L 94.1(11) 2_675 . ?
N1 Co2 N11L 94.1(11) 1_455 2_575 ?
N4 Co2 N4 180.0 . 2_575 ?
N4 Co2 N11 88.6(11) . 2_575 ?
N4 Co2 N11 91.4(11) . . ?
N4 Co2 N11 91.4(11) 2_575 2_575 ?
N4 Co2 N11 88.6(11) 2_575 . ?
N11 Co2 N11 180.0 2_575 . ?
N11L Co2 N4 86.6(12) . . ?
N11L Co2 N4 93.4(12) 2_575 . ?
C1 N1 Co2 177.9(15) . 1_655 ?
C2 N2 Co1 178.8(16) . 1_655 ?
C3 N3 Co1 176.4(15) . . ?
C4 N4 Co2 178.7(17) . . ?
N1 C1 W1 177.7(17) . . ?
N2 C2 W1 176.3(17) . . ?
N3 C3 W1 178.1(15) . . ?
N4 C4 W1 177.4(16) . . ?
N8A C8 W1 168(2) . . ?
N8B C8 W1 162(2) . . ?
N5A Rb1A Rb1A 97.1(5) 2_676 2_676 ?
N5A Rb1A Rb1A 99.1(5) 1_455 2_676 ?
N5A Rb1A N5A 78.3(8) 2_676 1_455 ?
N5A Rb1A N7A 159.2(8) 2_676 . ?
N5A Rb1A N10 80.2(8) 2_676 2_676 ?
N5A Rb1A C5A 18.3(7) 2_676 2_676 ?
N5A Rb1A C6A 131.9(8) 2_676 . ?
N5A Rb1A C6A 58.8(7) 2_676 2_676 ?
N5A Rb1A C6A 121.1(7) 1_455 2_676 ?
N5A Rb1A C7A 104.7(7) 1_455 . ?
N5A Rb1A C7A 168.6(8) 2_676 . ?
N5A Rb1A C14 84.9(8) 2_676 2_676 ?
N6A Rb1A Rb1A 46.0(6) 2_676 2_676 ?
N6A Rb1A Rb1A 46.8(6) . 2_676 ?
N6A Rb1A N5A 77.1(8) 2_676 2_676 ?
N6A Rb1A N5A 61.9(7) . 1_455 ?
N6A Rb1A N5A 113.4(8) . 2_676 ?
N6A Rb1A N5A 133.0(7) 2_676 1_455 ?
N6A Rb1A N6A 92.9(8) . 2_676 ?
N6A Rb1A N7A 77.9(8) . . ?
N6A Rb1A N7A 85.2(8) 2_676 . ?
N6A Rb1A N10 72.6(8) 2_676 2_676 ?
N6A Rb1A N10 157.8(8) . 2_676 ?
N6A Rb1A C5A 108.0(8) . 2_676 ?
N6A Rb1A C5A 59.2(8) 2_676 2_676 ?
N6A Rb1A C6A 98.5(8) . 2_676 ?
N6A Rb1A C6A 98.7(8) 2_676 . ?
N6A Rb1A C6A 18.6(7) . . ?
N6A Rb1A C6A 18.3(7) 2_676 2_676 ?
N6A Rb1A C7A 93.3(8) 2_676 . ?
N6A Rb1A C7A 60.4(8) . . ?
N6A Rb1A C14 56.8(7) 2_676 2_676 ?
N6A Rb1A C14 141.3(8) . 2_676 ?
N7A Rb1A Rb1A 77.8(6) . 2_676 ?
N7A Rb1A N5A 122.2(7) . 1_455 ?
N7A Rb1A C5A 143.8(8) . 2_676 ?
N7A Rb1A C6A 103.5(7) . 2_676 ?
N7A Rb1A C6A 61.2(7) . . ?
N7A Rb1A C7A 19.0(6) . . ?
N7A Rb1A C14 76.2(8) . 2_676 ?
N10 Rb1A Rb1A 116.7(5) 2_676 2_676 ?
N10 Rb1A N5A 140.1(7) 2_676 1_455 ?
N10 Rb1A N7A 84.1(8) 2_676 . ?
N10 Rb1A C5A 79.3(8) 2_676 2_676 ?
N10 Rb1A C6A 145.1(8) 2_676 . ?
N10 Rb1A C6A 73.0(7) 2_676 2_676 ?
N10 Rb1A C7A 102.9(7) 2_676 . ?
N10 Rb1A C14 17.6(6) 2_676 2_676 ?
C5A Rb1A Rb1A 81.3(6) 2_676 2_676 ?
C5A Rb1A N5A 89.9(7) 2_676 1_455 ?
C5A Rb1A C6A 126.1(8) 2_676 . ?
C5A Rb1A C6A 40.9(7) 2_676 2_676 ?
C5A Rb1A C7A 150.9(8) 2_676 . ?
C5A Rb1A C14 78.5(8) 2_676 2_676 ?
C6A Rb1A Rb1A 55.0(5) . 2_676 ?
C6A Rb1A Rb1A 54.1(5) 2_676 2_676 ?
C6A Rb1A N5A 70.2(7) . 1_455 ?
C6A Rb1A C6A 109.1(6) . 2_676 ?
C6A Rb1A C7A 42.8(7) . . ?
C7A Rb1A Rb1A 71.7(6) . 2_676 ?
C7A Rb1A C6A 111.3(8) . 2_676 ?
C14 Rb1A Rb1A 99.3(5) 2_676 2_676 ?
C14 Rb1A N5A 156.4(7) 2_676 1_455 ?
C14 Rb1A C6A 60.8(7) 2_676 2_676 ?
C14 Rb1A C6A 133.0(7) 2_676 . ?
C14 Rb1A C7A 95.0(7) 2_676 . ?
Rb1A N5A Rb1A 101.7(8) 2_676 1_655 ?
C5A N5A Rb1A 105(2) . 2_676 ?
C5A N5A Rb1A 122(2) . 1_655 ?
Rb1A N6A Rb1A 87.1(8) . 2_676 ?
C6A N6A Rb1A 109(2) . . ?
C6A N6A Rb1A 109(2) . 2_676 ?
C7A N7A Rb1A 102(2) . . ?
C9 N9 Co1 121(4) . . ?
C9 N9 C13 114(5) . . ?
C13 N9 Co1 121(4) . . ?
C14 N10 Rb1A 105(2) . 2_676 ?
C15 N11 Co2 122(3) . . ?
C15 N11 C19 126(4) . . ?
C19 N11 Co2 112(2) . . ?
W1 C5A Rb1A 122.8(13) . 2_676 ?
N5A C5A W1 177(3) . . ?
N5A C5A Rb1A 56(2) . 2_676 ?
W1 C6A Rb1A 122.5(12) . 2_676 ?
W1 C6A Rb1A 120.5(12) . . ?
Rb1A C6A Rb1A 70.9(6) . 2_676 ?
N6A C6A W1 172(3) . . ?
N6A C6A Rb1A 52.8(19) . 2_676 ?
N6A C6A Rb1A 53(2) . . ?
W1 C7A Rb1A 116.5(13) . . ?
N7A C7A W1 176(3) . . ?
N7A C7A Rb1A 59(2) . . ?
N9 C9 H9 117.6 . . ?
N9 C9 C10 125(4) . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C14 123(4) . . ?
C11 C10 C9 121(4) . . ?
C11 C10 C14 116(4) . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117(5) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118(5) . . ?
C13 C12 H12 120.8 . . ?
N9 C13 C12 124(5) . . ?
N9 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N10 C14 Rb1A 57(2) . 2_676 ?
N10 C14 C10 179(5) . . ?
C10 C14 Rb1A 123(2) . 2_676 ?
N11 C15 H15 120.6 . . ?
N11 C15 C16 119(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C20 121(3) . . ?
C17 C16 C15 120(3) . . ?
C17 C16 C20 119(3) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 121(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118(3) . . ?
C19 C18 H18 120.8 . . ?
N11 C19 C18 116(3) . . ?
N11 C19 H19 122.2 . . ?
C18 C19 H19 122.2 . . ?
N12 C20 C16 174(4) . . ?
N5B Rb1B N6B 159.7(8) 2_676 . ?
N5B Rb1B C6B 168.7(8) 2_676 . ?
N5B Rb1B C7B 131.6(8) 2_676 . ?
N5B Rb1B C20L 84.4(8) 2_676 2_676 ?
N6B Rb1B C6B 18.2(6) . . ?
N6B Rb1B C7B 61.5(7) . . ?
N6B Rb1B C20L 77.0(7) . 2_676 ?
N7B Rb1B N6B 77.8(7) . . ?
N7B Rb1B N6B 85.7(7) 2_676 . ?
N7B Rb1B C6B 92.6(8) 2_676 . ?
N7B Rb1B C6B 60.6(7) . . ?
N7B Rb1B C7B 17.9(6) . . ?
N7B Rb1B C7B 97.9(8) 2_676 . ?
N7B Rb1B C20L 57.8(7) 2_676 2_676 ?
N7B Rb1B C20L 141.9(7) . 2_676 ?
N12L Rb1B N6B 84.6(7) 2_676 . ?
N12L Rb1B C6B 102.7(7) 2_676 . ?
N12L Rb1B C7B 145.8(7) 2_676 . ?
N12L Rb1B C20L 17.5(6) 2_676 2_676 ?
C5B Rb1B C6B 151.0(8) 2_676 . ?
C5B Rb1B C20L 77.7(8) 2_676 2_676 ?
C7B Rb1B C6B 109.6(8) 2_676 . ?
C7B Rb1B C6B 43.7(7) . . ?
C7B Rb1B C20L 133.9(7) . 2_676 ?
C20L Rb1B C6B 95.0(7) 2_676 . ?
C6B N6B Rb1B 101(3) . . ?
C7B N7B Rb1B 108(2) . . ?
C9L N9L Co1 121(4) . . ?
C13L N9L Co1 117(4) . . ?
C13L N9L C9L 121(5) . . ?
C15L N11L Co2 119(3) . . ?
C19L N11L Co2 125(3) . . ?
C19L N11L C15L 114(4) . . ?
W1 C5B Rb1B 122.6(13) . 2_676 ?
N5B C5B W1 177(3) . . ?
W1 C6B Rb1B 116.2(13) . . ?
N6B C6B W1 177(3) . . ?
N6B C6B Rb1B 61(2) . . ?
W1 C7B Rb1B 121.0(12) . 2_676 ?
W1 C7B Rb1B 121.5(12) . . ?
N7B C7B W1 173(3) . . ?
N7B C7B Rb1B 54(2) . . ?
N9L C9L H9L 121.1 . . ?
C10L C9L N9L 118(4) . . ?
C10L C9L H9L 121.1 . . ?
C9L C10L C11L 124(3) . . ?
C9L C10L C14L 118(3) . . ?
C11L C10L C14L 118(3) . . ?
C10L C11L H11L 121.7 . . ?
C10L C11L C12L 117(3) . . ?
C12L C11L H11L 121.7 . . ?
C11L C12L H12L 119.8 . . ?
C11L C12L C13L 120(3) . . ?
C13L C12L H12L 119.8 . . ?
N9L C13L C12L 120(4) . . ?
N9L C13L H13L 120.2 . . ?
C12L C13L H13L 120.2 . . ?
N10L C14L C10L 171(4) . . ?
N11L C15L H15L 118.2 . . ?
N11L C15L C16L 124(4) . . ?
C16L C15L H15L 118.2 . . ?
C15L C16L C20L 122(4) . . ?
C17L C16L C15L 119(4) . . ?
C17L C16L C20L 118(4) . . ?
C16L C17L H17L 121.5 . . ?
C16L C17L C18L 117(4) . . ?
C18L C17L H17L 121.5 . . ?
C17L C18L H18L 120.1 . . ?
C19L C18L C17L 120(4) . . ?
C19L C18L H18L 120.1 . . ?
N11L C19L H19L 116.9 . . ?
C18L C19L N11L 126(4) . . ?
C18L C19L H19L 116.9 . . ?
N12L C20L C16L 177(4) . . ?
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
W1 C1 2.144(18) . ?
W1 C2 2.14(2) . ?
W1 C3 2.148(18) . ?
W1 C4 2.139(19) . ?
W1 C8 2.172(18) . ?
W1 C5A 2.15(3) . ?
W1 C6A 2.09(3) . ?
W1 C7A 2.17(3) . ?
W1 C5B 2.16(3) . ?
W1 C6B 2.18(3) . ?
W1 C7B 2.18(3) . ?
Co1 N2 1.877(17) 1_455 ?
Co1 N2 1.877(17) 2_665 ?
Co1 N3 1.880(15) 2_565 ?
Co1 N3 1.880(15) . ?
Co1 N9 1.96(6) 2_565 ?
Co1 N9 1.96(6) . ?
Co1 N9L 2.00(6) . ?
Co1 N9L 2.00(6) 2_565 ?
Co2 N1 1.875(15) 2_675 ?
Co2 N1 1.875(15) 1_455 ?
Co2 N4 1.900(16) 2_575 ?
Co2 N4 1.899(16) . ?
Co2 N11 2.05(4) 2_575 ?
Co2 N11 2.05(4) . ?
Co2 N11L 1.88(4) . ?
Co2 N11L 1.88(4) 2_575 ?
N1 C1 1.13(2) . ?
N2 C2 1.15(2) . ?
N3 C3 1.13(2) . ?
N4 C4 1.12(2) . ?
C8 N8A 1.17(4) . ?
C8 N8B 1.15(4) . ?
Rb1A Rb1A 4.171(7) 2_676 ?
Rb1A N5A 3.59(3) 1_455 ?
Rb1A N5A 3.08(3) 2_676 ?
Rb1A N6A 3.01(3) . ?
Rb1A N6A 3.04(3) 2_676 ?
Rb1A N7A 3.17(3) . ?
Rb1A N10 3.11(3) 2_676 ?
Rb1A C5A 3.56(3) 2_676 ?
Rb1A C6A 3.62(3) 2_676 ?
Rb1A C6A 3.58(3) . ?
Rb1A C7A 3.61(3) . ?
Rb1A C14 3.58(3) 2_676 ?
N5A C5A 1.16(4) . ?
N6A C6A 1.20(4) . ?
N7A C7A 1.20(3) . ?
N9 C9 1.33(7) . ?
N9 C13 1.36(7) . ?
N10 C14 1.12(3) . ?
N11 C15 1.27(6) . ?
N11 C19 1.36(5) . ?
N12 C20 1.13(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(5) . ?
C10 C11 1.34(6) . ?
C10 C14 1.44(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(6) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.40(6) . ?
C16 C17 1.35(5) . ?
C16 C20 1.44(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.44(5) . ?
C19 H19 0.9500 . ?
Rb1B Rb1B 4.163(7) 2_676 ?
Rb1B N5B 3.04(3) 2_676 ?
Rb1B N5B 3.61(3) 1_455 ?
Rb1B N6B 3.20(3) . ?
Rb1B N7B 2.95(3) . ?
Rb1B N7B 3.06(3) 2_676 ?
Rb1B N12L 3.03(3) 2_676 ?
Rb1B C5B 3.56(3) 2_676 ?
Rb1B C6B 3.60(4) . ?
Rb1B C7B 3.58(3) 2_676 ?
Rb1B C7B 3.47(3) . ?
Rb1B C20L 3.56(3) 2_676 ?
N5B C5B 1.16(3) . ?
N6B C6B 1.15(3) . ?
N7B C7B 1.12(3) . ?
N9L C9L 1.39(7) . ?
N9L C13L 1.34(7) . ?
N10L C14L 1.13(3) . ?
N11L C15L 1.39(6) . ?
N11L C19L 1.39(5) . ?
N12L C20L 1.13(3) . ?
C9L H9L 0.9500 . ?
C9L C10L 1.35(5) . ?
C10L C11L 1.37(5) . ?
C10L C14L 1.44(3) . ?
C11L H11L 0.9500 . ?
C11L C12L 1.38(5) . ?
C12L H12L 0.9500 . ?
C12L C13L 1.40(4) . ?
C13L H13L 0.9500 . ?
C15L H15L 0.9500 . ?
C15L C16L 1.42(6) . ?
C16L C17L 1.38(6) . ?
C16L C20L 1.44(3) . ?
C17L H17L 0.9500 . ?
C17L C18L 1.45(6) . ?
C18L H18L 0.9500 . ?
C18L C19L 1.32(6) . ?
C19L H19L 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 N10 0.95 1.89 2.80(6) 159.4 1_455 yes
C18 H18 N12 0.95 2.11 3.02(5) 160.7 1_455 yes
C12L H12L N10L 0.95 2.12 3.06(4) 170.2 1_455 yes
C18L H18L N12L 0.95 1.83 2.76(5) 166.0 1_455 yes
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
Co1 N9 C9 C10 161(3) . . . . ?
Co1 N9 C13 C12 -155(4) . . . . ?
Co1 N9L C9L C10L -173(3) . . . . ?
Co1 N9L C13L C12L 180(3) . . . . ?
Co2 N11 C15 C16 175(3) . . . . ?
Co2 N11 C19 C18 -178(2) . . . . ?
Co2 N11L C15L C16L -161(3) . . . . ?
Co2 N11L C19L C18L 159(4) . . . . ?
N1 Co2 N11L C15L 132(3) 1_455 . . . ?
N1 Co2 N11L C15L -48(3) 2_675 . . . ?
N1 Co2 N11L C19L -32(3) 1_455 . . . ?
N1 Co2 N11L C19L 148(3) 2_675 . . . ?
N4 Co2 N11L C15L -138(3) 2_575 . . . ?
N4 Co2 N11L C15L 42(3) . . . . ?
N4 Co2 N11L C19L -122(3) . . . . ?
N4 Co2 N11L C19L 58(3) 2_575 . . . ?
Rb1A N5A C5A Rb1A -115(2) 1_655 . . 2_676 ?
Rb1A N6A C6A Rb1A -93.4(17) 2_676 . . . ?
Rb1A N6A C6A Rb1A 93.4(17) . . . 2_676 ?
N9 C9 C10 C11 -8(5) . . . . ?
N9 C9 C10 C14 -178(2) . . . . ?
N11 C15 C16 C17 6(6) . . . . ?
N11 C15 C16 C20 -180(4) . . . . ?
C9 N9 C13 C12 2(5) . . . . ?
C9 C10 C11 C12 6(6) . . . . ?
C9 C10 C14 Rb1A 108(3) . . . 2_676 ?
C10 C11 C12 C13 0(6) . . . . ?
C11 C10 C14 Rb1A -63(4) . . . 2_676 ?
C11 C12 C13 N9 -4(6) . . . . ?
C13 N9 C9 C10 4(3) . . . . ?
C14 C10 C11 C12 176(4) . . . . ?
C15 N11 C19 C18 2(6) . . . . ?
C15 C16 C17 C18 -5(6) . . . . ?
C16 C17 C18 C19 2(6) . . . . ?
C17 C18 C19 N11 -1(5) . . . . ?
C19 N11 C15 C16 -5(6) . . . . ?
C20 C16 C17 C18 -179(3) . . . . ?
Rb1B N5B C5B Rb1B 117(3) 1_655 . . 2_676 ?
Rb1B N7B C7B Rb1B 93.7(18) 2_676 . . . ?
Rb1B N7B C7B Rb1B -93.7(18) . . . 2_676 ?
N9L C9L C10L C11L -3(6) . . . . ?
N9L C9L C10L C14L -179(4) . . . . ?
N11L C15L C16L C17L 0(7) . . . . ?
N11L C15L C16L C20L 171(4) . . . . ?
C9L N9L C13L C12L 10(6) . . . . ?
C9L C10L C11L C12L 4(6) . . . . ?
C10L C11L C12L C13L 2(5) . . . . ?
C11L C12L C13L N9L -10(5) . . . . ?
C13L N9L C9L C10L -4(6) . . . . ?
C14L C10L C11L C12L 180(3) . . . . ?
C15L N11L C19L C18L -7(6) . . . . ?
C15L C16L C17L C18L -5(6) . . . . ?
C15L C16L C20L Rb1B -109(4) . . . 2_676 ?
C16L C17L C18L C19L 4(6) . . . . ?
C17L C16L C20L Rb1B 62(5) . . . 2_676 ?
C17L C18L C19L N11L 2(7) . . . . ?
C19L N11L C15L C16L 5(6) . . . . ?
C20L C16L C17L C18L -176(4) . . . . ?
