# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new
_database_code_depnum_ccdc_archive 'CCDC 1945288'
loop_
_audit_author_name
_audit_author_address
'Koji Nakabayashi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_new                 
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From N12            -3.76 eA-3
RESPONSE: This crystal has the sevier disorders of the organic ligands and  the cyanides. Thus, the residual density is due to unresolved disorders.
;
_vrf_PLAT973_new                 
;
PROBLEM: Check Calcd Positive Resid. Density on        W1       2.31 eA-3
RESPONSE: The large residual electronic density near the tungsten atoms has no  chemical significance. Additionally, this crystal has the severe  disorders of the cyanides coordinated to W1, resulting in such residual
;
# Added during the CSD deposition process: Monday 05 August 2019 04:09 AM
# end Validation Reply Form

_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            RbCo[W(CN)8](3CNpy)2_HT_phase
_chemical_name_systematic        RbCoW_3CNpy_HT_phase
_chemical_formula_moiety         'C20 H8 Co N12 Rb W'
_chemical_formula_sum            'C20 H8 Co N12 Rb W'
_chemical_formula_weight         744.63
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5298(4)
_cell_length_b                   13.7545(7)
_cell_length_c                   14.0687(6)
_cell_angle_alpha                119.276(4)
_cell_angle_beta                 101.020(6)
_cell_angle_gamma                89.974(6)
_cell_volume                     1240.15(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8337
_cell_measurement_temperature    300
_cell_measurement_theta_max      54.920
_cell_measurement_theta_min      6.190
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11945
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4474
_reflns_number_total             5621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.105
_refine_diff_density_min         -4.747
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.138
_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)+(0.0361P)²+8.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_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)
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.55118(6) 0.82027(4) 0.14053(4) 0.01296(13) Uani 1 1 d D . . . .
Co1 Co 0.000000 0.500000 0.000000 0.0214(5) Uani 1 2 d S T P . .
Co2 Co 0.000000 1.000000 0.000000 0.0203(5) Uani 1 2 d S T P . .
N1 N 0.8211(17) 0.9386(10) 0.0593(10) 0.051(3) Uiso 1 1 d . . . . .
N2 N 0.8200(17) 0.6197(10) 0.0586(10) 0.045(3) Uiso 1 1 d . . . . .
N3 N 0.2133(18) 0.6244(11) 0.0516(10) 0.053(3) Uiso 1 1 d . . . . .
N4 N 0.2136(18) 0.9286(11) 0.0546(10) 0.051(3) Uiso 1 1 d . . . . .
C1 C 0.7249(19) 0.8996(11) 0.0888(11) 0.037(3) Uiso 1 1 d . . . . .
C2 C 0.727(2) 0.6912(12) 0.0901(11) 0.041(3) Uiso 1 1 d . . . . .
C3 C 0.3302(19) 0.6944(12) 0.0850(11) 0.038(3) Uiso 1 1 d . . . . .
C4 C 0.3280(19) 0.8888(12) 0.0829(11) 0.039(3) Uiso 1 1 d . . . . .
C8 C 0.4924(18) 0.7312(11) -0.0394(11) 0.033(3) Uiso 1 1 d . . . . .
Rb1A Rb 0.2725(4) 1.0859(3) 0.4502(2) 0.0484(7) Uani 0.5 1 d . . . A 1
N5A N 0.900(3) 0.868(2) 0.3492(19) 0.046(6) Uiso 0.5 1 d . . . B 1
N6A N 0.385(3) 0.850(2) 0.3521(19) 0.044(6) Uiso 0.5 1 d . . . A 1
N7A N 0.578(3) 1.0929(19) 0.3220(18) 0.042(6) Uiso 0.5 1 d D . . A 1
N8A N 0.464(3) 0.660(2) -0.1354(19) 0.039(6) Uiso 0.5 1 d . . . C 1
N9 N 0.078(4) 0.5259(17) 0.169(2) 0.027(3) Uiso 0.5 1 d . . . D 1
N10 N 0.655(4) 0.657(2) 0.421(2) 0.058(7) Uiso 0.5 1 d D . . D 1
N11 N 0.069(4) 1.160(2) 0.156(2) 0.027(4) Uiso 0.5 1 d . . . E 1
N12 N 0.613(3) 1.390(2) 0.3983(19) 0.046(6) Uiso 0.5 1 d D . . E 1
C5A C 0.781(4) 0.851(2) 0.274(2) 0.034(6) Uiso 0.5 1 d . . . B 1
C6A C 0.441(3) 0.8376(19) 0.2750(18) 0.023(5) Uiso 0.5 1 d . . . A 1
C7A C 0.579(3) 0.9976(18) 0.2592(19) 0.029(6) Uiso 0.5 1 d D . . A 1
C9 C 0.255(4) 0.5495(17) 0.216(2) 0.027(4) Uiso 0.5 1 d . . . D 1
H9 H 0.339817 0.527854 0.170786 0.033 Uiso 0.5 1 calc R . . D 1
C10 C 0.313(3) 0.606(2) 0.330(2) 0.034(6) Uiso 0.5 1 d D . . D 1
C11 C 0.195(5) 0.648(3) 0.397(3) 0.067(10) Uiso 0.5 1 d . . . D 1
H11 H 0.237349 0.692957 0.473263 0.080 Uiso 0.5 1 calc R . . D 1
C12 C 0.006(5) 0.624(3) 0.351(3) 0.072(10) Uiso 0.5 1 d . . . D 1
H12 H -0.077611 0.648451 0.396564 0.087 Uiso 0.5 1 calc R . . D 1
C13 C -0.054(4) 0.559(3) 0.230(3) 0.050(8) Uiso 0.5 1 d . . . D 1
H13 H -0.176569 0.540047 0.195879 0.060 Uiso 0.5 1 calc R . . D 1
C14 C 0.507(4) 0.635(2) 0.381(2) 0.039(7) Uiso 0.5 1 d D . . D 1
C15 C 0.240(4) 1.202(2) 0.206(2) 0.030(4) Uiso 0.5 1 d . . . E 1
H15 H 0.332510 1.162916 0.173471 0.036 Uiso 0.5 1 calc R . . E 1
C16 C 0.284(4) 1.303(2) 0.303(2) 0.042(7) Uiso 0.5 1 d D . . E 1
C17 C 0.152(4) 1.363(3) 0.353(3) 0.051(8) Uiso 0.5 1 d . . . E 1
H17 H 0.179854 1.431235 0.419928 0.061 Uiso 0.5 1 calc R . . E 1
C18 C -0.025(5) 1.316(3) 0.299(3) 0.055(8) Uiso 0.5 1 d . . . E 1
H18 H -0.121524 1.353607 0.327662 0.066 Uiso 0.5 1 calc R . . E 1
C19 C -0.060(4) 1.218(2) 0.206(2) 0.031(6) Uiso 0.5 1 d . . . E 1
H19 H -0.180338 1.187253 0.173057 0.037 Uiso 0.5 1 calc R . . E 1
C20 C 0.473(4) 1.350(2) 0.352(2) 0.038(7) Uiso 0.5 1 d D . . E 1
Rb1B Rb 0.2722(4) 0.8642(3) 0.4502(2) 0.0501(8) Uani 0.5 1 d . . . B 2
N5B N 0.899(3) 0.979(2) 0.346(2) 0.051(6) Uiso 0.5 1 d D . . B 2
N6B N 0.584(3) 0.7297(18) 0.3239(17) 0.038(5) Uiso 0.5 1 d D . . B 2
N7B N 0.387(3) 1.0039(19) 0.3538(18) 0.042(6) Uiso 0.5 1 d D . . B 2
N8B N 0.469(3) 0.709(2) -0.1330(19) 0.036(6) Uiso 0.5 1 d . . . C 2
N9L N 0.069(4) 0.495(2) 0.154(2) 0.027(3) Uiso 0.5 1 d . . . D 2
N10L N 0.616(3) 0.5094(19) 0.3989(18) 0.042(6) Uiso 0.5 1 d D . . D 2
N11L N 0.080(4) 1.140(2) 0.166(2) 0.027(4) Uiso 0.5 1 d . . . E 2
N12L N 0.655(3) 1.259(2) 0.423(2) 0.053(7) Uiso 0.5 1 d D . . E 2
C5B C 0.786(3) 0.919(2) 0.2735(19) 0.030(6) Uiso 0.5 1 d D . . B 2
C6B C 0.577(3) 0.7620(19) 0.2589(18) 0.024(5) Uiso 0.5 1 d D . . B 2
C7B C 0.435(3) 0.9386(17) 0.2748(17) 0.021(5) Uiso 0.5 1 d D . . B 2
C9L C 0.238(4) 0.505(2) 0.207(2) 0.027(4) Uiso 0.5 1 d . . . D 2
H9L H 0.331321 0.514064 0.176016 0.033 Uiso 0.5 1 calc R . . D 2
C10L C 0.285(3) 0.502(2) 0.306(2) 0.029(6) Uiso 0.5 1 d D . . D 2
C11L C 0.148(4) 0.493(2) 0.354(2) 0.048(8) Uiso 0.5 1 d . . . D 2
H11L H 0.174291 0.492331 0.421129 0.058 Uiso 0.5 1 calc R . . D 2
C12L C -0.028(4) 0.484(2) 0.300(2) 0.049(8) Uiso 0.5 1 d . . . D 2
H12L H -0.124276 0.475085 0.328620 0.059 Uiso 0.5 1 calc R . . D 2
C13L C -0.058(4) 0.489(2) 0.206(2) 0.031(6) Uiso 0.5 1 d . . . D 2
H13L H -0.178546 0.488616 0.173705 0.037 Uiso 0.5 1 calc R . . D 2
C14L C 0.469(4) 0.505(2) 0.358(2) 0.042(7) Uiso 0.5 1 d D . . D 2
C15L C 0.255(4) 1.169(2) 0.214(2) 0.030(4) Uiso 0.5 1 d . . . E 2
H15L H 0.339250 1.150728 0.169298 0.036 Uiso 0.5 1 calc R . . E 2
C16L C 0.316(3) 1.224(2) 0.329(2) 0.033(6) Uiso 0.5 1 d D . . E 2
C17L C 0.193(6) 1.250(3) 0.403(4) 0.084(12) Uiso 0.5 1 d . . . E 2
H17L H 0.230443 1.278900 0.479610 0.100 Uiso 0.5 1 calc R . . E 2
C18L C 0.016(6) 1.227(3) 0.348(3) 0.078(11) Uiso 0.5 1 d . U . E 2
H18L H -0.071472 1.245484 0.391719 0.093 Uiso 0.5 1 calc R . . E 2
C19L C -0.049(5) 1.176(3) 0.230(3) 0.056(8) Uiso 0.5 1 d . U . E 2
H19L H -0.171996 1.167077 0.197764 0.067 Uiso 0.5 1 calc R . . E 2
C20L C 0.509(3) 1.244(2) 0.380(2) 0.035(6) Uiso 0.5 1 d D . . E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.139(13) . ?
W1 C2 2.127(15) . ?
W1 C3 2.135(14) . ?
W1 C4 2.143(15) . ?
W1 C8 2.155(13) . ?
W1 C5A 2.16(3) . ?
W1 C6A 2.12(2) . ?
W1 C7A 2.16(2) . ?
W1 C5B 2.17(2) . ?
W1 C6B 2.153(19) . ?
W1 C7B 2.145(19) . ?
Co1 N2 2.080(13) 1_455 ?
Co1 N2 2.080(13) 2_665 ?
Co1 N3 2.092(13) . ?
Co1 N3 2.092(13) 2_565 ?
Co1 N9 2.19(3) 2_565 ?
Co1 N9 2.19(3) . ?
Co1 N9L 2.16(3) 2_565 ?
Co1 N9L 2.16(3) . ?
Co2 N1 2.084(12) 2_675 ?
Co2 N1 2.084(12) 1_455 ?
Co2 N4 2.099(13) 2_575 ?
Co2 N4 2.099(13) . ?
Co2 N11 2.19(3) 2_575 ?
Co2 N11 2.19(3) . ?
Co2 N11L 2.15(3) . ?
Co2 N11L 2.15(3) 2_575 ?
N1 C1 1.148(15) . ?
N2 C2 1.161(17) . ?
N3 C3 1.150(16) . ?
N4 C4 1.132(16) . ?
C8 N8A 1.19(3) . ?
C8 N8B 1.17(2) . ?
Rb1A Rb1A 4.546(6) 2_676 ?
Rb1A N5A 3.11(2) 2_676 ?
Rb1A N5A 3.64(2) 1_455 ?
Rb1A N6A 3.03(2) . ?
Rb1A N6A 3.17(2) 2_676 ?
Rb1A N7A 3.21(2) . ?
Rb1A N10 3.07(3) 2_676 ?
Rb1A C5A 3.65(2) 2_676 ?
Rb1A C6A 3.51(2) . ?
Rb1A C6A 3.68(2) 2_676 ?
Rb1A C7A 3.63(2) . ?
Rb1A C14 3.56(3) 2_676 ?
N5A C5A 1.17(3) . ?
N6A C6A 1.17(3) . ?
N7A C7A 1.17(3) . ?
N9 C9 1.33(4) . ?
N9 C13 1.37(4) . ?
N10 C14 1.12(3) . ?
N11 C15 1.32(4) . ?
N11 C19 1.33(4) . ?
N12 C20 1.11(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(3) . ?
C10 C11 1.34(4) . ?
C10 C14 1.46(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.41(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.45(4) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.36(4) . ?
C16 C17 1.37(4) . ?
C16 C20 1.45(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.32(4) . ?
C19 H19 0.9300 . ?
Rb1B Rb1B 4.554(6) 2_676 ?
Rb1B N5B 3.63(3) 1_455 ?
Rb1B N5B 3.14(2) 2_676 ?
Rb1B N6B 3.24(2) . ?
Rb1B N7B 3.15(2) 2_676 ?
Rb1B N7B 3.04(2) . ?
Rb1B N12L 2.99(2) 2_676 ?
Rb1B C5B 3.68(2) 2_676 ?
Rb1B C6B 3.63(2) . ?
Rb1B C7B 3.50(2) . ?
Rb1B C7B 3.70(2) 2_676 ?
Rb1B C20L 3.55(2) 2_676 ?
N5B C5B 1.14(3) . ?
N6B C6B 1.19(2) . ?
N7B C7B 1.16(2) . ?
N9L C9L 1.32(4) . ?
N9L C13L 1.33(3) . ?
N10L C14L 1.13(3) . ?
N11L C15L 1.32(4) . ?
N11L C19L 1.37(4) . ?
N12L C20L 1.11(3) . ?
C9L H9L 0.9300 . ?
C9L C10L 1.40(3) . ?
C10L C11L 1.37(3) . ?
C10L C14L 1.42(3) . ?
C11L H11L 0.9300 . ?
C11L C12L 1.37(4) . ?
C12L H12L 0.9300 . ?
C12L C13L 1.34(3) . ?
C13L H13L 0.9300 . ?
C15L H15L 0.9300 . ?
C15L C16L 1.39(3) . ?
C16L C17L 1.44(4) . ?
C16L C20L 1.45(3) . ?
C17L H17L 0.9300 . ?
C17L C18L 1.36(5) . ?
C18L H18L 0.9300 . ?
C18L C19L 1.43(5) . ?
C19L H19L 0.9300 . ?

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 C4 88.0(5) . . ?
C1 W1 C8 72.2(5) . . ?
C1 W1 C5A 86.6(8) . . ?
C1 W1 C7A 73.5(7) . . ?
C1 W1 C5B 68.6(7) . . ?
C1 W1 C6B 137.5(7) . . ?
C1 W1 C7B 112.6(7) . . ?
C2 W1 C1 84.7(5) . . ?
C2 W1 C3 88.5(5) . . ?
C2 W1 C4 144.6(5) . . ?
C2 W1 C8 73.0(5) . . ?
C2 W1 C5A 67.7(8) . . ?
C2 W1 C7A 136.5(8) . . ?
C2 W1 C5B 84.3(8) . . ?
C2 W1 C6B 73.9(7) . . ?
C2 W1 C7B 145.8(7) . . ?
C3 W1 C1 144.9(5) . . ?
C3 W1 C4 77.8(5) . . ?
C3 W1 C8 72.9(5) . . ?
C3 W1 C5A 122.3(8) . . ?
C3 W1 C7A 130.1(7) . . ?
C3 W1 C5B 144.8(7) . . ?
C3 W1 C6B 72.0(7) . . ?
C3 W1 C7B 91.9(7) . . ?
C4 W1 C8 71.8(5) . . ?
C4 W1 C5A 146.4(8) . . ?
C4 W1 C7A 72.9(8) . . ?
C4 W1 C5B 124.8(8) . . ?
C4 W1 C6B 129.8(7) . . ?
C4 W1 C7B 68.1(7) . . ?
C8 W1 C5A 136.6(8) . . ?
C8 W1 C7A 130.9(7) . . ?
C8 W1 C5B 136.0(7) . . ?
C6A W1 C1 145.1(7) . . ?
C6A W1 C2 112.5(7) . . ?
C6A W1 C3 68.5(7) . . ?
C6A W1 C4 92.7(7) . . ?
C6A W1 C8 140.6(7) . . ?
C6A W1 C5A 73.8(9) . . ?
C6A W1 C7A 73.4(9) . . ?
C7A W1 C5A 73.7(10) . . ?
C6B W1 C8 131.6(7) . . ?
C6B W1 C5B 73.0(9) . . ?
C7B W1 C8 139.3(7) . . ?
C7B W1 C5B 76.0(9) . . ?
C7B W1 C6B 73.8(8) . . ?
N2 Co1 N2 180.0(7) 2_665 1_455 ?
N2 Co1 N3 91.3(5) 1_455 . ?
N2 Co1 N3 88.7(5) 2_665 . ?
N2 Co1 N3 88.7(5) 1_455 2_565 ?
N2 Co1 N3 91.3(5) 2_665 2_565 ?
N2 Co1 N9 92.7(7) 1_455 2_565 ?
N2 Co1 N9 87.3(7) 1_455 . ?
N2 Co1 N9 87.3(7) 2_665 2_565 ?
N2 Co1 N9 92.7(7) 2_665 . ?
N2 Co1 N9L 86.6(8) 1_455 2_565 ?
N2 Co1 N9L 86.6(8) 2_665 . ?
N2 Co1 N9L 93.4(8) 1_455 . ?
N2 Co1 N9L 93.4(8) 2_665 2_565 ?
N3 Co1 N3 180.0(6) 2_565 . ?
N3 Co1 N9 94.5(7) 2_565 . ?
N3 Co1 N9 94.5(7) . 2_565 ?
N3 Co1 N9 85.5(7) . . ?
N3 Co1 N9 85.5(7) 2_565 2_565 ?
N3 Co1 N9L 93.1(8) 2_565 2_565 ?
N3 Co1 N9L 86.9(8) . 2_565 ?
N3 Co1 N9L 86.9(8) 2_565 . ?
N3 Co1 N9L 93.1(8) . . ?
N9 Co1 N9 180.0 2_565 . ?
N1 Co2 N1 180.0 2_675 1_455 ?
N1 Co2 N4 90.5(5) 1_455 . ?
N1 Co2 N4 89.5(5) 1_455 2_575 ?
N1 Co2 N4 89.5(5) 2_675 . ?
N1 Co2 N4 90.5(5) 2_675 2_575 ?
N1 Co2 N11 87.0(8) 2_675 . ?
N1 Co2 N11 93.0(8) 2_675 2_575 ?
N1 Co2 N11 93.0(8) 1_455 . ?
N1 Co2 N11 87.0(8) 1_455 2_575 ?
N1 Co2 N11L 87.4(8) 2_675 2_575 ?
N1 Co2 N11L 92.6(8) 2_675 . ?
N1 Co2 N11L 92.6(8) 1_455 2_575 ?
N1 Co2 N11L 87.4(8) 1_455 . ?
N4 Co2 N4 180.0 2_575 . ?
N4 Co2 N11 92.1(8) . . ?
N4 Co2 N11 87.9(8) . 2_575 ?
N4 Co2 N11 87.9(8) 2_575 . ?
N4 Co2 N11 92.1(8) 2_575 2_575 ?
N4 Co2 N11L 96.0(8) 2_575 . ?
N4 Co2 N11L 84.0(8) . . ?
N4 Co2 N11L 96.0(8) . 2_575 ?
N4 Co2 N11L 84.0(8) 2_575 2_575 ?
N11 Co2 N11 180.0 . 2_575 ?
C1 N1 Co2 176.6(12) . 1_655 ?
C2 N2 Co1 175.3(11) . 1_655 ?
C3 N3 Co1 176.9(12) . . ?
C4 N4 Co2 179.1(14) . . ?
N1 C1 W1 177.5(13) . . ?
N2 C2 W1 177.6(12) . . ?
N3 C3 W1 177.6(13) . . ?
N4 C4 W1 177.5(13) . . ?
N8A C8 W1 164.1(16) . . ?
N8B C8 W1 163.6(17) . . ?
N5A Rb1A Rb1A 98.4(4) 1_455 2_676 ?
N5A Rb1A Rb1A 92.7(5) 2_676 2_676 ?
N5A Rb1A N5A 72.2(7) 2_676 1_455 ?
N5A Rb1A N6A 76.6(6) 2_676 2_676 ?
N5A Rb1A N7A 158.0(6) 2_676 . ?
N5A Rb1A C5A 84.5(6) 1_455 2_676 ?
N5A Rb1A C5A 17.8(6) 2_676 2_676 ?
N5A Rb1A C6A 114.9(5) 1_455 2_676 ?
N5A Rb1A C6A 58.8(6) 2_676 2_676 ?
N5A Rb1A C6A 127.2(6) 2_676 . ?
N5A Rb1A C7A 161.9(6) 2_676 . ?
N5A Rb1A C14 86.6(6) 2_676 2_676 ?
N6A Rb1A Rb1A 44.0(5) . 2_676 ?
N6A Rb1A Rb1A 41.6(4) 2_676 2_676 ?
N6A Rb1A N5A 108.3(6) . 2_676 ?
N6A Rb1A N5A 127.1(6) 2_676 1_455 ?
N6A Rb1A N5A 65.8(6) . 1_455 ?
N6A Rb1A N6A 85.6(6) . 2_676 ?
N6A Rb1A N7A 82.6(6) 2_676 . ?
N6A Rb1A N7A 76.7(6) . . ?
N6A Rb1A N10 154.2(7) . 2_676 ?
N6A Rb1A C5A 103.2(6) . 2_676 ?
N6A Rb1A C5A 58.8(6) 2_676 2_676 ?
N6A Rb1A C6A 90.8(6) . 2_676 ?
N6A Rb1A C6A 18.9(5) . . ?
N6A Rb1A C6A 91.7(6) 2_676 . ?
N6A Rb1A C6A 17.8(5) 2_676 2_676 ?
N6A Rb1A C7A 59.6(5) . . ?
N6A Rb1A C7A 88.4(6) 2_676 . ?
N6A Rb1A C14 58.1(6) 2_676 2_676 ?
N6A Rb1A C14 137.0(6) . 2_676 ?
N7A Rb1A Rb1A 76.0(4) . 2_676 ?
N7A Rb1A N5A 127.6(6) . 1_455 ?
N7A Rb1A C5A 141.0(6) . 2_676 ?
N7A Rb1A C6A 100.3(5) . 2_676 ?
N7A Rb1A C6A 59.8(5) . . ?
N7A Rb1A C7A 18.4(4) . . ?
N7A Rb1A C14 76.3(6) . 2_676 ?
N10 Rb1A Rb1A 113.7(5) 2_676 2_676 ?
N10 Rb1A N5A 139.4(6) 2_676 1_455 ?
N10 Rb1A N5A 81.7(6) 2_676 2_676 ?
N10 Rb1A N6A 73.5(7) 2_676 2_676 ?
N10 Rb1A N7A 85.6(6) 2_676 . ?
N10 Rb1A C5A 79.0(6) 2_676 2_676 ?
N10 Rb1A C6A 144.2(6) 2_676 . ?
N10 Rb1A C6A 73.9(6) 2_676 2_676 ?
N10 Rb1A C7A 104.0(6) 2_676 . ?
N10 Rb1A C14 17.4(5) 2_676 2_676 ?
C5A Rb1A Rb1A 78.0(4) 2_676 2_676 ?
C5A Rb1A C6A 41.0(5) 2_676 2_676 ?
C6A Rb1A Rb1A 52.4(4) . 2_676 ?
C6A Rb1A Rb1A 49.1(4) 2_676 2_676 ?
C6A Rb1A N5A 75.4(5) . 1_455 ?
C6A Rb1A C5A 121.4(6) . 2_676 ?
C6A Rb1A C6A 101.6(5) . 2_676 ?
C6A Rb1A C7A 41.9(5) . . ?
C6A Rb1A C14 130.1(6) . 2_676 ?
C7A Rb1A Rb1A 69.2(4) . 2_676 ?
C7A Rb1A N5A 110.5(5) . 1_455 ?
C7A Rb1A C5A 145.3(6) . 2_676 ?
C7A Rb1A C6A 105.7(5) . 2_676 ?
C14 Rb1A Rb1A 96.8(4) 2_676 2_676 ?
C14 Rb1A N5A 154.3(6) 2_676 1_455 ?
C14 Rb1A C5A 78.6(6) 2_676 2_676 ?
C14 Rb1A C6A 62.2(5) 2_676 2_676 ?
C14 Rb1A C7A 94.2(6) 2_676 . ?
Rb1A N5A Rb1A 107.8(7) 2_676 1_655 ?
C5A N5A Rb1A 107.8(19) . 2_676 ?
C5A N5A Rb1A 120.8(19) . 1_655 ?
Rb1A N6A Rb1A 94.4(6) . 2_676 ?
C6A N6A Rb1A 104.3(17) . . ?
C6A N6A Rb1A 106.7(18) . 2_676 ?
C7A N7A Rb1A 101.5(17) . . ?
C9 N9 Co1 116.3(18) . . ?
C9 N9 C13 123(3) . . ?
C13 N9 Co1 116(2) . . ?
C14 N10 Rb1A 107(2) . 2_676 ?
C15 N11 Co2 121(2) . . ?
C15 N11 C19 118(3) . . ?
C19 N11 Co2 121(2) . . ?
W1 C5A Rb1A 122.3(10) . 2_676 ?
N5A C5A W1 177(2) . . ?
N5A C5A Rb1A 54.3(16) . 2_676 ?
W1 C6A Rb1A 122.6(9) . 2_676 ?
W1 C6A Rb1A 121.9(8) . . ?
Rb1A C6A Rb1A 78.4(5) . 2_676 ?
N6A C6A W1 178(2) . . ?
N6A C6A Rb1A 56.8(15) . . ?
N6A C6A Rb1A 55.5(15) . 2_676 ?
W1 C7A Rb1A 115.7(8) . . ?
N7A C7A W1 174(2) . . ?
N7A C7A Rb1A 60.1(15) . . ?
N9 C9 H9 119.9 . . ?
N9 C9 C10 120(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C14 120(2) . . ?
C11 C10 C9 121(3) . . ?
C11 C10 C14 118(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 118(3) . . ?
C13 C12 H12 121.1 . . ?
N9 C13 C12 117(3) . . ?
N9 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
N10 C14 Rb1A 55.4(17) . 2_676 ?
N10 C14 C10 179(3) . . ?
C10 C14 Rb1A 124.9(17) . 2_676 ?
N11 C15 H15 119.3 . . ?
N11 C15 C16 121(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 121(3) . . ?
C15 C16 C20 120(3) . . ?
C17 C16 C20 118(3) . . ?
C16 C17 H17 122.3 . . ?
C16 C17 C18 115(3) . . ?
C18 C17 H17 122.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 121(3) . . ?
C19 C18 H18 119.6 . . ?
N11 C19 H19 118.2 . . ?
C18 C19 N11 124(3) . . ?
C18 C19 H19 118.2 . . ?
N12 C20 C16 174(3) . . ?
N5B Rb1B N6B 157.0(6) 2_676 . ?
N5B Rb1B C6B 161.5(6) 2_676 . ?
N5B Rb1B C7B 126.5(6) 2_676 . ?
N5B Rb1B C20L 86.2(6) 2_676 2_676 ?
N6B Rb1B C6B 18.9(4) . . ?
N6B Rb1B C7B 60.6(5) . . ?
N6B Rb1B C20L 76.2(5) . 2_676 ?
N7B Rb1B N6B 76.9(6) . . ?
N7B Rb1B N6B 81.6(6) 2_676 . ?
N7B Rb1B C6B 88.3(5) 2_676 . ?
N7B Rb1B C6B 59.7(5) . . ?
N7B Rb1B C7B 18.9(5) . . ?
N7B Rb1B C7B 92.1(5) 2_676 . ?
N7B Rb1B C20L 57.7(6) 2_676 2_676 ?
N7B Rb1B C20L 136.8(6) . 2_676 ?
N12L Rb1B N6B 85.3(6) 2_676 . ?
N12L Rb1B N7B 153.6(7) 2_676 . ?
N12L Rb1B C6B 104.2(6) 2_676 . ?
N12L Rb1B C7B 144.8(6) 2_676 . ?
N12L Rb1B C20L 17.0(5) 2_676 2_676 ?
C7B Rb1B C6B 42.4(5) . . ?
C7B Rb1B C20L 131.0(5) . 2_676 ?
C20L Rb1B C6B 94.7(5) 2_676 . ?
C6B N6B Rb1B 99.4(17) . . ?
C7B N7B Rb1B 103.5(17) . . ?
C9L N9L Co1 122.8(19) . . ?
C9L N9L C13L 115(2) . . ?
C13L N9L Co1 122(2) . . ?
C15L N11L Co2 119(2) . . ?
C15L N11L C19L 120(3) . . ?
C19L N11L Co2 118(2) . . ?
W1 C5B Rb1B 120.7(9) . 2_676 ?
N5B C5B W1 173(2) . . ?
W1 C6B Rb1B 116.2(8) . . ?
N6B C6B W1 177(2) . . ?
N6B C6B Rb1B 61.7(15) . . ?
W1 C7B Rb1B 120.9(8) . 2_676 ?
W1 C7B Rb1B 121.3(8) . . ?
N7B C7B W1 174(2) . . ?
N7B C7B Rb1B 57.6(14) . . ?
N9L C9L H9L 118.2 . . ?
N9L C9L C10L 124(2) . . ?
C10L C9L H9L 118.2 . . ?
C9L C10L C14L 123(2) . . ?
C11L C10L C9L 118(2) . . ?
C11L C10L C14L 119(2) . . ?
C10L C11L H11L 120.9 . . ?
C12L C11L C10L 118(3) . . ?
C12L C11L H11L 120.9 . . ?
C11L C12L H12L 120.6 . . ?
C13L C12L C11L 119(3) . . ?
C13L C12L H12L 120.6 . . ?
N9L C13L C12L 126(3) . . ?
N9L C13L H13L 117.1 . . ?
C12L C13L H13L 117.1 . . ?
N10L C14L C10L 179(3) . . ?
N11L C15L H15L 119.0 . . ?
N11L C15L C16L 122(3) . . ?
C16L C15L H15L 119.0 . . ?
C15L C16L C17L 122(3) . . ?
C15L C16L C20L 121(2) . . ?
C17L C16L C20L 116(3) . . ?
C16L C17L H17L 123.6 . . ?
C18L C17L C16L 113(3) . . ?
C18L C17L H17L 123.6 . . ?
C17L C18L H18L 117.2 . . ?
C17L C18L C19L 126(4) . . ?
C19L C18L H18L 117.2 . . ?
N11L C19L C18L 117(3) . . ?
N11L C19L H19L 121.7 . . ?
C18L C19L H19L 121.7 . . ?
N12L C20L C16L 177(3) . . ?

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 0.93 2.10 2.95(5) 151.9 1_455 yes
C18 H18 N12 0.93 2.34 3.23(4) 160.2 1_455 yes
C12L H12L N10L 0.93 2.30 3.20(4) 160.1 1_455 yes
C18L H18L N12L 0.93 2.18 3.05(5) 156.1 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 156.2(17) . . . . ?
Co1 N9 C13 C12 -153(2) . . . . ?
Co1 N9L C9L C10L 179.7(19) . . . . ?
Co1 N9L C13L C12L 179(2) . . . . ?
Co2 N11 C15 C16 179.6(19) . . . . ?
Co2 N11 C19 C18 -179(2) . . . . ?
Co2 N11L C15L C16L -154(2) . . . . ?
Co2 N11L C19L C18L 151(2) . . . . ?
Rb1A N5A C5A Rb1A -124(2) 1_655 . . 2_676 ?
Rb1A N6A C6A Rb1A -99.1(13) 2_676 . . . ?
Rb1A N6A C6A Rb1A 99.1(13) . . . 2_676 ?
N9 C9 C10 C11 -7(3) . . . . ?
N9 C9 C10 C14 -177.8(17) . . . . ?
N11 C15 C16 C17 1(4) . . . . ?
N11 C15 C16 C20 -177(2) . . . . ?
C9 N9 C13 C12 1(3) . . . . ?
C9 C10 C11 C12 7(4) . . . . ?
C9 C10 C14 Rb1A 115(2) . . . 2_676 ?
C10 C11 C12 C13 -4(4) . . . . ?
C11 C10 C14 Rb1A -56(3) . . . 2_676 ?
C11 C12 C13 N9 0(4) . . . . ?
C13 N9 C9 C10 2(2) . . . . ?
C14 C10 C11 C12 179(3) . . . . ?
C15 N11 C19 C18 3(4) . . . . ?
C15 C16 C17 C18 -1(4) . . . . ?
C16 C17 C18 C19 2(4) . . . . ?
C17 C18 C19 N11 -3(5) . . . . ?
C19 N11 C15 C16 -2(4) . . . . ?
C20 C16 C17 C18 177(2) . . . . ?
Rb1B N5B C5B Rb1B 122.9(19) 1_655 . . 2_676 ?
Rb1B N7B C7B Rb1B -100.0(13) . . . 2_676 ?
Rb1B N7B C7B Rb1B 100.0(13) 2_676 . . . ?
N9L C9L C10L C11L -3(4) . . . . ?
N9L C9L C10L C14L 176(3) . . . . ?
N11L C15L C16L C17L 3(4) . . . . ?
N11L C15L C16L C20L 173(2) . . . . ?
C9L N9L C13L C12L -5(4) . . . . ?
C9L C10L C11L C12L 1(4) . . . . ?
C10L C11L C12L C13L -2(4) . . . . ?
C11L C12L C13L N9L 5(5) . . . . ?
C13L N9L C9L C10L 4(4) . . . . ?
C14L C10L C11L C12L -177(3) . . . . ?
C15L N11L C19L C18L -11(4) . . . . ?
C15L C16L C17L C18L -8(5) . . . . ?
C15L C16L C20L Rb1B -117(2) . . . 2_676 ?
C16L C17L C18L C19L 4(6) . . . . ?
C17L C16L C20L Rb1B 54(3) . . . 2_676 ?
C17L C18L C19L N11L 5(6) . . . . ?
C19L N11L C15L C16L 7(4) . . . . ?
C20L C16L C17L C18L -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1945289'
loop_
_audit_author_name
_audit_author_address
'Koji Nakabayashi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_shelxl              
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From W1              3.64 eA-3
RESPONSE: The large residual electronic density near the tungsten atoms has no  chemical significance. Additionally, this crystal has the severe  disorders of the cyanides coordinated to W1, resulting in such residual  density. 
;
_vrf_PLAT972_shelxl              
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From N12            -4.66 eA-3
RESPONSE: This crystal has the sevier disorders of the organic ligands and  the cyanides. Thus, the residual density is due to unresolved disorders.
;
_vrf_PLAT973_shelxl              
;
PROBLEM: Check Calcd Positive Resid. Density on        W1       2.17 eA-3
RESPONSE: The large residual electronic density near the tungsten atoms has no  chemical significance. Additionally, this crystal has the severe  disorders of the cyanides coordinated to W1, resulting in such residual  density.
;
# Added during the CSD deposition process: Monday 05 August 2019 04:16 AM
# end Validation Reply Form

_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            RbCo[W(CN)8](3CNpy)2_LT_phase
_chemical_name_systematic        RbCoW3CNpy_LT_phase
_chemical_formula_moiety         'C20 H8 Co N12 Rb W'
_chemical_formula_sum            'C20 H8 Co N12 Rb W'
_chemical_formula_weight         744.63
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2253(14)
_cell_length_b                   13.340(3)
_cell_length_c                   13.839(3)
_cell_angle_alpha                118.671(8)
_cell_angle_beta                 100.497(7)
_cell_angle_gamma                90.100(6)
_cell_volume                     1144.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      55.000
_cell_measurement_theta_min      5.980
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.296
_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_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      130.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4267
_reflns_number_total             5234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.355
_refine_diff_density_min         -5.698
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.170
_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
_refine_special_details          ?
_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)
;


_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
